Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224581/Gau-134665.inp" -scrdir="/scratch/7224581/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 134680. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r028.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 0.51165 2.41743 1.10798 6 0.99245 1.97704 0.22824 1 0.2997 2.06562 -0.61312 1 1.89581 2.55101 -0.002 6 1.35107 0.51978 0.51417 1 2.12782 0.47773 1.29069 6 0.18674 -0.38196 0.95605 1 -0.20332 -0.01899 1.91673 1 0.59305 -1.38174 1.1421 6 -0.96944 -0.51956 -0.03303 1 -0.62068 -0.46823 -1.06805 6 -1.8252 -1.75918 0.19286 1 -2.17143 -1.81424 1.23176 1 -1.23598 -2.65687 -0.0253 1 -2.69536 -1.74633 -0.47024 8 1.93234 0.05185 -0.71661 8 2.49132 -1.27634 -0.46691 1 3.41333 -1.11997 -0.73872 8 -1.81737 0.68105 0.16406 8 -2.64732 0.87816 -0.84574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 estimate D2E/DX2 ! ! R2 R(2,3) 1.0935 estimate D2E/DX2 ! ! R3 R(2,4) 1.0948 estimate D2E/DX2 ! ! R4 R(2,5) 1.5277 estimate D2E/DX2 ! ! R5 R(5,6) 1.0991 estimate D2E/DX2 ! ! R6 R(5,7) 1.5376 estimate D2E/DX2 ! ! R7 R(5,16) 1.4393 estimate D2E/DX2 ! ! R8 R(7,8) 1.0985 estimate D2E/DX2 ! ! R9 R(7,9) 1.0951 estimate D2E/DX2 ! ! R10 R(7,10) 1.5277 estimate D2E/DX2 ! ! R11 R(10,11) 1.0934 estimate D2E/DX2 ! ! R12 R(10,12) 1.5232 estimate D2E/DX2 ! ! R13 R(10,19) 1.483 estimate D2E/DX2 ! ! R14 R(12,13) 1.0965 estimate D2E/DX2 ! ! R15 R(12,14) 1.0957 estimate D2E/DX2 ! ! R16 R(12,15) 1.0941 estimate D2E/DX2 ! ! R17 R(16,17) 1.4625 estimate D2E/DX2 ! ! R18 R(17,18) 0.9739 estimate D2E/DX2 ! ! R19 R(19,20) 1.3219 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.9038 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6882 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.6537 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5709 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.7159 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2288 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5486 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.8144 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.1739 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.0397 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.8357 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.1555 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.052 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.6554 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.0943 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.5483 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.0995 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.9719 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.5446 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.7331 estimate D2E/DX2 ! ! A21 A(7,10,19) 105.8878 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.9648 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.6744 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.538 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.0264 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.5793 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.3282 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.5 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.8867 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.4601 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.6746 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.6939 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.2215 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -66.4595 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 56.0071 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 178.396 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 173.9622 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -63.5712 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 58.8177 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 53.1582 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 175.6248 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -61.9863 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -63.7012 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -178.9241 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 59.9821 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 59.5602 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -55.6627 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -176.7565 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 177.6878 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 62.4648 estimate D2E/DX2 ! ! D18 D(16,5,7,10) -58.629 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 171.4829 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 55.1365 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -63.1143 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 32.7367 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 159.1632 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -81.7432 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 156.3953 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -77.1782 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 41.9154 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -88.1879 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 38.2386 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 157.3322 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 52.9912 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -66.8449 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 173.8035 estimate D2E/DX2 ! ! D34 D(11,10,12,13) 179.7216 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 59.8854 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -59.4661 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -64.5795 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 175.5844 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 56.2328 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 163.2901 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 44.8379 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -74.2432 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -123.4486 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 0.511654 2.417432 1.107977 2 6 0 0.992452 1.977038 0.228242 3 1 0 0.299699 2.065622 -0.613117 4 1 0 1.895808 2.551012 -0.002001 5 6 0 1.351069 0.519784 0.514172 6 1 0 2.127818 0.477734 1.290690 7 6 0 0.186742 -0.381961 0.956053 8 1 0 -0.203320 -0.018988 1.916732 9 1 0 0.593053 -1.381741 1.142098 10 6 0 -0.969442 -0.519558 -0.033031 11 1 0 -0.620682 -0.468228 -1.068049 12 6 0 -1.825197 -1.759179 0.192856 13 1 0 -2.171429 -1.814241 1.231758 14 1 0 -1.235976 -2.656869 -0.025296 15 1 0 -2.695363 -1.746325 -0.470238 16 8 0 1.932335 0.051850 -0.716608 17 8 0 2.491321 -1.276340 -0.466912 18 1 0 3.413325 -1.119968 -0.738715 19 8 0 -1.817374 0.681053 0.164056 20 8 0 -2.647323 0.878164 -0.845735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095010 0.000000 3 H 1.769424 1.093453 0.000000 4 H 1.779263 1.094765 1.776691 0.000000 5 C 2.158307 1.527728 2.183065 2.165424 0.000000 6 H 2.531363 2.160038 3.080242 2.454254 1.099130 7 C 2.822277 2.596874 2.909590 3.527195 1.537550 8 H 2.664848 2.874889 3.316438 3.833116 2.161845 9 H 3.800198 3.503719 3.879581 4.297985 2.141186 10 C 3.481588 3.185951 2.937750 4.199883 2.600853 11 H 3.787388 3.203420 2.733946 4.072467 2.714294 12 C 4.872617 4.679713 4.449031 5.697508 3.922446 13 H 5.012117 5.038947 4.956145 6.092619 4.286093 14 H 5.485166 5.148132 5.000575 6.077058 4.132185 15 H 5.487494 5.286898 4.849923 6.305966 4.741089 16 O 3.308085 2.341468 2.594511 2.599578 1.439323 17 O 4.476975 3.648879 3.999162 3.901205 2.342811 18 H 4.933879 4.048096 4.456279 4.040012 2.917432 19 O 3.054565 3.094967 2.646323 4.160774 3.191805 20 O 4.020631 3.950812 3.185766 4.914300 4.238505 6 7 8 9 10 6 H 0.000000 7 C 2.149147 0.000000 8 H 2.464319 1.098545 0.000000 9 H 2.415622 1.095108 1.758227 0.000000 10 C 3.512812 1.527737 2.153854 2.136745 0.000000 11 H 3.743360 2.180909 3.047118 2.681867 1.093403 12 C 4.672831 2.554819 2.937771 2.625158 1.523155 13 H 4.872386 2.772798 2.750559 2.799546 2.172710 14 H 4.782538 2.856988 3.434569 2.516765 2.153880 15 H 5.595568 3.493183 3.858963 3.680520 2.162154 16 O 2.061270 2.456233 3.391242 2.702526 3.035473 17 O 2.509597 2.852337 3.811008 2.490671 3.569013 18 H 2.885076 3.718566 4.619922 3.399988 4.479635 19 O 4.107941 2.402861 2.483365 3.319916 1.483003 20 O 5.246582 3.586960 3.795953 4.422520 2.330107 11 12 13 14 15 11 H 0.000000 12 C 2.169630 0.000000 13 H 3.083128 1.096461 0.000000 14 H 2.501214 1.095728 1.779123 0.000000 15 H 2.509026 1.094097 1.782108 1.776759 0.000000 16 O 2.629047 4.269192 4.911141 4.225312 4.970887 17 O 3.270929 4.393262 4.991598 3.999203 5.207935 18 H 4.099566 5.358967 5.962739 4.948437 6.146582 19 O 2.066640 2.440414 2.737122 3.393464 2.658074 20 O 2.443250 2.951295 3.433875 3.893774 2.651650 16 17 18 19 20 16 O 0.000000 17 O 1.462499 0.000000 18 H 1.888644 0.973869 0.000000 19 O 3.902792 4.774344 5.605255 0.000000 20 O 4.655399 5.584895 6.382432 1.321872 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 0.511654 2.417432 1.107977 2 6 0 0.992452 1.977038 0.228242 3 1 0 0.299699 2.065622 -0.613117 4 1 0 1.895808 2.551012 -0.002001 5 6 0 1.351069 0.519784 0.514172 6 1 0 2.127818 0.477734 1.290690 7 6 0 0.186742 -0.381961 0.956053 8 1 0 -0.203320 -0.018988 1.916732 9 1 0 0.593053 -1.381741 1.142098 10 6 0 -0.969442 -0.519558 -0.033031 11 1 0 -0.620682 -0.468228 -1.068049 12 6 0 -1.825197 -1.759179 0.192856 13 1 0 -2.171429 -1.814241 1.231758 14 1 0 -1.235976 -2.656869 -0.025296 15 1 0 -2.695363 -1.746325 -0.470238 16 8 0 1.932335 0.051850 -0.716608 17 8 0 2.491321 -1.276340 -0.466912 18 1 0 3.413325 -1.119967 -0.738715 19 8 0 -1.817374 0.681053 0.164056 20 8 0 -2.647323 0.878164 -0.845735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2803916 1.0204121 0.8204553 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 495.9854978318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 495.9735564641 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.864080952 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 -- -19.36631 -19.32145 -19.31958 -19.31925 -10.35715 Alpha occ. eigenvalues -- -10.35609 -10.30100 -10.28946 -10.28720 -1.28664 Alpha occ. eigenvalues -- -1.22645 -1.02979 -0.98537 -0.88174 -0.85107 Alpha occ. eigenvalues -- -0.80077 -0.71874 -0.67974 -0.62523 -0.61937 Alpha occ. eigenvalues -- -0.59186 -0.58563 -0.56792 -0.55190 -0.52087 Alpha occ. eigenvalues -- -0.50887 -0.49111 -0.48272 -0.48264 -0.47613 Alpha occ. eigenvalues -- -0.45107 -0.44585 -0.42379 -0.40606 -0.36552 Alpha occ. eigenvalues -- -0.36268 -0.35954 Alpha virt. eigenvalues -- 0.02620 0.03586 0.03654 0.04155 0.05475 Alpha virt. eigenvalues -- 0.05677 0.05730 0.06086 0.06865 0.07826 Alpha virt. eigenvalues -- 0.08253 0.08471 0.10008 0.10667 0.11265 Alpha virt. eigenvalues -- 0.11909 0.12135 0.12200 0.12890 0.13507 Alpha virt. eigenvalues -- 0.13675 0.13682 0.14164 0.14904 0.15016 Alpha virt. eigenvalues -- 0.15413 0.15716 0.16204 0.17016 0.17618 Alpha virt. eigenvalues -- 0.18083 0.19065 0.19454 0.19717 0.20223 Alpha virt. eigenvalues -- 0.21242 0.21651 0.21852 0.22132 0.22497 Alpha virt. eigenvalues -- 0.22799 0.23744 0.24347 0.24728 0.25230 Alpha virt. eigenvalues -- 0.25722 0.26444 0.26729 0.27394 0.27875 Alpha virt. eigenvalues -- 0.28545 0.29161 0.29486 0.29849 0.30490 Alpha virt. eigenvalues -- 0.31406 0.31950 0.32056 0.32441 0.33018 Alpha virt. eigenvalues -- 0.33722 0.34447 0.34929 0.35242 0.35687 Alpha virt. eigenvalues -- 0.36163 0.36470 0.36959 0.37277 0.37448 Alpha virt. eigenvalues -- 0.38171 0.38617 0.39276 0.39535 0.39820 Alpha virt. eigenvalues -- 0.40813 0.40977 0.41092 0.41826 0.42583 Alpha virt. eigenvalues -- 0.42610 0.43044 0.43449 0.43900 0.44643 Alpha virt. eigenvalues -- 0.45423 0.45997 0.46507 0.47129 0.47449 Alpha virt. eigenvalues -- 0.47838 0.48274 0.48580 0.49120 0.49650 Alpha virt. eigenvalues -- 0.50064 0.50435 0.51419 0.51792 0.52348 Alpha virt. eigenvalues -- 0.53226 0.53787 0.54417 0.54669 0.55336 Alpha virt. eigenvalues -- 0.55823 0.56041 0.56586 0.57628 0.58215 Alpha virt. eigenvalues -- 0.58791 0.59883 0.60346 0.60676 0.61494 Alpha virt. eigenvalues -- 0.61595 0.62533 0.63435 0.64171 0.64751 Alpha virt. eigenvalues -- 0.65394 0.66319 0.66943 0.68943 0.69113 Alpha virt. eigenvalues -- 0.69565 0.71473 0.72558 0.72686 0.73641 Alpha virt. eigenvalues -- 0.74196 0.74780 0.75595 0.75922 0.76274 Alpha virt. eigenvalues -- 0.77135 0.77408 0.78282 0.79157 0.79714 Alpha virt. eigenvalues -- 0.80148 0.81155 0.81364 0.81745 0.82610 Alpha virt. eigenvalues -- 0.82863 0.83375 0.83657 0.84592 0.85337 Alpha virt. eigenvalues -- 0.85820 0.86863 0.87853 0.88240 0.88480 Alpha virt. eigenvalues -- 0.89057 0.89805 0.90115 0.90962 0.91735 Alpha virt. eigenvalues -- 0.92492 0.93068 0.94142 0.94536 0.95029 Alpha virt. eigenvalues -- 0.95598 0.96344 0.96679 0.97079 0.97700 Alpha virt. eigenvalues -- 0.98527 0.98929 0.99399 0.99799 1.00777 Alpha virt. eigenvalues -- 1.01453 1.01966 1.02367 1.03318 1.03701 Alpha virt. eigenvalues -- 1.04227 1.04719 1.05314 1.06738 1.06839 Alpha virt. eigenvalues -- 1.07977 1.08416 1.09966 1.10299 1.10961 Alpha virt. eigenvalues -- 1.11320 1.12169 1.12981 1.13851 1.14164 Alpha virt. eigenvalues -- 1.14492 1.16045 1.17008 1.17106 1.17897 Alpha virt. eigenvalues -- 1.18376 1.18746 1.19643 1.20227 1.20796 Alpha virt. eigenvalues -- 1.21338 1.22319 1.23649 1.24613 1.24903 Alpha virt. eigenvalues -- 1.25884 1.26679 1.27788 1.28506 1.29109 Alpha virt. eigenvalues -- 1.30789 1.31560 1.32822 1.33552 1.33801 Alpha virt. eigenvalues -- 1.34556 1.35288 1.36325 1.37057 1.37260 Alpha virt. eigenvalues -- 1.38620 1.39330 1.40006 1.42036 1.42666 Alpha virt. eigenvalues -- 1.43228 1.43612 1.45090 1.45541 1.46451 Alpha virt. eigenvalues -- 1.46643 1.47696 1.48003 1.49052 1.49725 Alpha virt. eigenvalues -- 1.49946 1.51292 1.51914 1.52520 1.53949 Alpha virt. eigenvalues -- 1.54905 1.55017 1.55652 1.56577 1.57336 Alpha virt. eigenvalues -- 1.57954 1.59107 1.59220 1.59909 1.60395 Alpha virt. eigenvalues -- 1.61686 1.61967 1.63349 1.64156 1.64758 Alpha virt. eigenvalues -- 1.64837 1.66393 1.66744 1.67428 1.67842 Alpha virt. eigenvalues -- 1.68400 1.69518 1.70218 1.71258 1.71757 Alpha virt. eigenvalues -- 1.72626 1.73421 1.73739 1.74563 1.76146 Alpha virt. eigenvalues -- 1.77167 1.78236 1.78849 1.79381 1.80772 Alpha virt. eigenvalues -- 1.81269 1.83178 1.83509 1.84745 1.85073 Alpha virt. eigenvalues -- 1.85779 1.86114 1.87202 1.88001 1.88640 Alpha virt. eigenvalues -- 1.89661 1.90188 1.92160 1.92893 1.94162 Alpha virt. eigenvalues -- 1.94656 1.95154 1.97711 1.97949 1.98766 Alpha virt. eigenvalues -- 1.99812 2.01379 2.03326 2.03878 2.04911 Alpha virt. eigenvalues -- 2.06124 2.06920 2.07495 2.09076 2.09459 Alpha virt. eigenvalues -- 2.10056 2.10996 2.11950 2.11991 2.13578 Alpha virt. eigenvalues -- 2.13838 2.15490 2.16982 2.17269 2.19343 Alpha virt. eigenvalues -- 2.19619 2.20899 2.22878 2.23041 2.23594 Alpha virt. eigenvalues -- 2.24601 2.26757 2.27798 2.29400 2.30296 Alpha virt. eigenvalues -- 2.31588 2.31880 2.33588 2.34016 2.35488 Alpha virt. eigenvalues -- 2.35943 2.36865 2.38501 2.38859 2.39742 Alpha virt. eigenvalues -- 2.41345 2.44019 2.44106 2.45528 2.46779 Alpha virt. eigenvalues -- 2.48234 2.50093 2.51963 2.54978 2.55481 Alpha virt. eigenvalues -- 2.56127 2.57208 2.59615 2.61778 2.63533 Alpha virt. eigenvalues -- 2.64849 2.65687 2.67483 2.69464 2.70945 Alpha virt. eigenvalues -- 2.72564 2.74059 2.74229 2.76095 2.79094 Alpha virt. eigenvalues -- 2.80000 2.82306 2.84704 2.85643 2.88990 Alpha virt. eigenvalues -- 2.90339 2.92148 2.93418 2.94555 2.97044 Alpha virt. eigenvalues -- 2.98556 3.00399 3.03580 3.05793 3.08011 Alpha virt. eigenvalues -- 3.08714 3.12821 3.16404 3.17526 3.19351 Alpha virt. eigenvalues -- 3.21457 3.22265 3.23237 3.24308 3.26345 Alpha virt. eigenvalues -- 3.27679 3.29367 3.31581 3.31779 3.32575 Alpha virt. eigenvalues -- 3.35936 3.38435 3.39649 3.40945 3.42963 Alpha virt. eigenvalues -- 3.44173 3.44966 3.46552 3.47239 3.47658 Alpha virt. eigenvalues -- 3.50589 3.51173 3.52207 3.52607 3.54552 Alpha virt. eigenvalues -- 3.55059 3.56871 3.57429 3.60133 3.61229 Alpha virt. eigenvalues -- 3.62086 3.62681 3.63931 3.66029 3.66958 Alpha virt. eigenvalues -- 3.68616 3.69515 3.70455 3.71322 3.72761 Alpha virt. eigenvalues -- 3.73323 3.76240 3.77034 3.77882 3.79146 Alpha virt. eigenvalues -- 3.80808 3.82525 3.84121 3.85219 3.86195 Alpha virt. eigenvalues -- 3.87413 3.89651 3.91326 3.92048 3.93201 Alpha virt. eigenvalues -- 3.94560 3.95483 3.97406 3.98677 3.99497 Alpha virt. eigenvalues -- 4.02643 4.02897 4.03540 4.04061 4.05537 Alpha virt. eigenvalues -- 4.06538 4.07131 4.09308 4.09625 4.09771 Alpha virt. eigenvalues -- 4.12666 4.13973 4.14448 4.15435 4.16895 Alpha virt. eigenvalues -- 4.17869 4.19982 4.21430 4.23681 4.25232 Alpha virt. eigenvalues -- 4.25951 4.29721 4.30715 4.31692 4.32180 Alpha virt. eigenvalues -- 4.34619 4.35501 4.37145 4.39640 4.40604 Alpha virt. eigenvalues -- 4.42331 4.43218 4.44744 4.46337 4.48540 Alpha virt. eigenvalues -- 4.49315 4.50677 4.51127 4.53151 4.54972 Alpha virt. eigenvalues -- 4.57659 4.59680 4.60702 4.62031 4.62734 Alpha virt. eigenvalues -- 4.64288 4.64717 4.65688 4.67549 4.69598 Alpha virt. eigenvalues -- 4.70848 4.71827 4.72989 4.76169 4.76759 Alpha virt. eigenvalues -- 4.79295 4.81047 4.81974 4.84617 4.86276 Alpha virt. eigenvalues -- 4.90525 4.92506 4.93709 4.94291 4.95133 Alpha virt. eigenvalues -- 4.97837 4.98824 4.99801 5.00134 5.02706 Alpha virt. eigenvalues -- 5.04145 5.05277 5.08857 5.10157 5.11021 Alpha virt. eigenvalues -- 5.13225 5.15031 5.15933 5.16820 5.17689 Alpha virt. eigenvalues -- 5.18331 5.19218 5.21344 5.23143 5.25247 Alpha virt. eigenvalues -- 5.26720 5.27413 5.29863 5.31878 5.33356 Alpha virt. eigenvalues -- 5.36366 5.37789 5.39234 5.42393 5.45829 Alpha virt. eigenvalues -- 5.49091 5.50797 5.52625 5.54397 5.56170 Alpha virt. eigenvalues -- 5.58590 5.61255 5.67803 5.69262 5.72011 Alpha virt. eigenvalues -- 5.76266 5.77671 5.80111 5.83161 5.86528 Alpha virt. eigenvalues -- 5.88140 5.88702 5.91574 5.93575 5.96921 Alpha virt. eigenvalues -- 5.97725 6.00942 6.02402 6.05596 6.09648 Alpha virt. eigenvalues -- 6.13452 6.22118 6.24252 6.24499 6.27068 Alpha virt. eigenvalues -- 6.28784 6.31869 6.33887 6.41383 6.42471 Alpha virt. eigenvalues -- 6.43311 6.46403 6.49245 6.50235 6.54457 Alpha virt. eigenvalues -- 6.55564 6.55983 6.60271 6.62989 6.64636 Alpha virt. eigenvalues -- 6.66922 6.69458 6.72331 6.73382 6.74816 Alpha virt. eigenvalues -- 6.78199 6.79947 6.80467 6.84235 6.87953 Alpha virt. eigenvalues -- 6.90066 6.93519 6.94241 6.97832 6.98614 Alpha virt. eigenvalues -- 7.04151 7.06675 7.08785 7.13195 7.15996 Alpha virt. eigenvalues -- 7.18823 7.21158 7.21409 7.26581 7.30558 Alpha virt. eigenvalues -- 7.36809 7.44261 7.47297 7.52439 7.66207 Alpha virt. eigenvalues -- 7.79447 7.82845 7.92448 8.11425 8.28723 Alpha virt. eigenvalues -- 8.32186 13.25510 14.69856 15.08210 15.36520 Alpha virt. eigenvalues -- 17.23453 17.36630 17.79714 18.08451 18.81504 Beta occ. eigenvalues -- -19.35747 -19.32144 -19.31925 -19.30267 -10.35749 Beta occ. eigenvalues -- -10.35609 -10.30099 -10.28921 -10.28720 -1.25789 Beta occ. eigenvalues -- -1.22643 -1.02954 -0.95975 -0.87065 -0.84446 Beta occ. eigenvalues -- -0.80041 -0.71382 -0.67781 -0.62414 -0.60783 Beta occ. eigenvalues -- -0.58299 -0.57465 -0.55252 -0.53076 -0.51059 Beta occ. eigenvalues -- -0.50558 -0.48850 -0.48174 -0.47641 -0.46724 Beta occ. eigenvalues -- -0.44608 -0.42976 -0.42270 -0.40404 -0.35984 Beta occ. eigenvalues -- -0.34585 Beta virt. eigenvalues -- -0.03071 0.02621 0.03600 0.03663 0.04208 Beta virt. eigenvalues -- 0.05483 0.05705 0.05760 0.06173 0.06920 Beta virt. eigenvalues -- 0.07874 0.08285 0.08529 0.10014 0.10696 Beta virt. eigenvalues -- 0.11287 0.11935 0.12194 0.12269 0.12905 Beta virt. eigenvalues -- 0.13544 0.13688 0.13927 0.14318 0.14958 Beta virt. eigenvalues -- 0.15031 0.15487 0.15765 0.16220 0.17174 Beta virt. eigenvalues -- 0.17667 0.18105 0.19135 0.19534 0.19908 Beta virt. eigenvalues -- 0.20304 0.21328 0.21871 0.22139 0.22258 Beta virt. eigenvalues -- 0.22849 0.22900 0.24016 0.24412 0.24755 Beta virt. eigenvalues -- 0.25328 0.25811 0.26550 0.26786 0.27515 Beta virt. eigenvalues -- 0.27910 0.28669 0.29405 0.29505 0.29927 Beta virt. eigenvalues -- 0.30593 0.31444 0.31971 0.32122 0.32524 Beta virt. eigenvalues -- 0.33079 0.33759 0.34478 0.34961 0.35236 Beta virt. eigenvalues -- 0.35693 0.36172 0.36521 0.36975 0.37306 Beta virt. eigenvalues -- 0.37490 0.38228 0.38657 0.39332 0.39575 Beta virt. eigenvalues -- 0.39841 0.40824 0.41008 0.41139 0.41872 Beta virt. eigenvalues -- 0.42635 0.42647 0.43068 0.43470 0.43925 Beta virt. eigenvalues -- 0.44719 0.45429 0.46085 0.46524 0.47148 Beta virt. eigenvalues -- 0.47458 0.47858 0.48285 0.48630 0.49199 Beta virt. eigenvalues -- 0.49661 0.50090 0.50446 0.51481 0.51822 Beta virt. eigenvalues -- 0.52377 0.53255 0.53811 0.54458 0.54698 Beta virt. eigenvalues -- 0.55363 0.55879 0.56130 0.56597 0.57659 Beta virt. eigenvalues -- 0.58265 0.58821 0.59967 0.60369 0.60695 Beta virt. eigenvalues -- 0.61508 0.61628 0.62583 0.63503 0.64236 Beta virt. eigenvalues -- 0.64816 0.65479 0.66357 0.66975 0.69047 Beta virt. eigenvalues -- 0.69152 0.69758 0.71542 0.72601 0.72713 Beta virt. eigenvalues -- 0.73680 0.74253 0.74834 0.75621 0.75993 Beta virt. eigenvalues -- 0.76343 0.77213 0.77461 0.78320 0.79213 Beta virt. eigenvalues -- 0.79878 0.80427 0.81303 0.81452 0.81922 Beta virt. eigenvalues -- 0.82637 0.82907 0.83476 0.83987 0.84653 Beta virt. eigenvalues -- 0.85359 0.85897 0.86966 0.87923 0.88381 Beta virt. eigenvalues -- 0.88521 0.89101 0.89831 0.90251 0.91043 Beta virt. eigenvalues -- 0.91823 0.92592 0.93108 0.94190 0.94596 Beta virt. eigenvalues -- 0.95098 0.95697 0.96403 0.96800 0.97202 Beta virt. eigenvalues -- 0.97794 0.98586 0.98988 0.99441 0.99840 Beta virt. eigenvalues -- 1.00849 1.01590 1.02024 1.02465 1.03397 Beta virt. eigenvalues -- 1.03770 1.04264 1.04748 1.05433 1.06761 Beta virt. eigenvalues -- 1.07017 1.08095 1.08481 1.10028 1.10317 Beta virt. eigenvalues -- 1.11012 1.11397 1.12232 1.13043 1.13916 Beta virt. eigenvalues -- 1.14196 1.14576 1.16112 1.17037 1.17135 Beta virt. eigenvalues -- 1.17928 1.18407 1.18825 1.19690 1.20322 Beta virt. eigenvalues -- 1.20820 1.21389 1.22359 1.23669 1.24691 Beta virt. eigenvalues -- 1.24952 1.25895 1.26801 1.27841 1.28533 Beta virt. eigenvalues -- 1.29191 1.30803 1.31624 1.32854 1.33624 Beta virt. eigenvalues -- 1.33886 1.34608 1.35341 1.36358 1.37102 Beta virt. eigenvalues -- 1.37441 1.38648 1.39487 1.40284 1.42169 Beta virt. eigenvalues -- 1.42695 1.43446 1.43816 1.45160 1.45594 Beta virt. eigenvalues -- 1.46543 1.46831 1.47735 1.48093 1.49092 Beta virt. eigenvalues -- 1.49790 1.50023 1.51339 1.52117 1.52622 Beta virt. eigenvalues -- 1.53981 1.55017 1.55037 1.55793 1.56711 Beta virt. eigenvalues -- 1.57387 1.58000 1.59155 1.59289 1.59962 Beta virt. eigenvalues -- 1.60481 1.61722 1.62029 1.63428 1.64197 Beta virt. eigenvalues -- 1.64822 1.64897 1.66436 1.66822 1.67481 Beta virt. eigenvalues -- 1.67895 1.68487 1.69627 1.70261 1.71307 Beta virt. eigenvalues -- 1.71870 1.72661 1.73550 1.73782 1.74616 Beta virt. eigenvalues -- 1.76240 1.77298 1.78368 1.78877 1.79433 Beta virt. eigenvalues -- 1.80837 1.81332 1.83231 1.83557 1.84804 Beta virt. eigenvalues -- 1.85110 1.85861 1.86158 1.87262 1.88097 Beta virt. eigenvalues -- 1.88694 1.89742 1.90337 1.92230 1.92976 Beta virt. eigenvalues -- 1.94262 1.94787 1.95217 1.97790 1.98117 Beta virt. eigenvalues -- 1.98804 1.99941 2.01662 2.03385 2.04049 Beta virt. eigenvalues -- 2.05038 2.06429 2.07231 2.07837 2.09192 Beta virt. eigenvalues -- 2.09779 2.10154 2.11537 2.12107 2.12481 Beta virt. eigenvalues -- 2.13651 2.14495 2.15631 2.17609 2.17818 Beta virt. eigenvalues -- 2.19722 2.20011 2.21152 2.23040 2.23393 Beta virt. eigenvalues -- 2.24041 2.24968 2.27084 2.28242 2.29633 Beta virt. eigenvalues -- 2.30433 2.31933 2.32459 2.33739 2.34123 Beta virt. eigenvalues -- 2.35619 2.36067 2.37169 2.38726 2.39213 Beta virt. eigenvalues -- 2.39889 2.41544 2.44236 2.44768 2.45684 Beta virt. eigenvalues -- 2.47360 2.48364 2.50414 2.52263 2.55188 Beta virt. eigenvalues -- 2.55610 2.56335 2.57408 2.59960 2.62150 Beta virt. eigenvalues -- 2.63721 2.65059 2.65922 2.67725 2.69724 Beta virt. eigenvalues -- 2.71210 2.72725 2.74229 2.74465 2.76187 Beta virt. eigenvalues -- 2.79229 2.80187 2.82519 2.85043 2.85956 Beta virt. eigenvalues -- 2.89164 2.90441 2.92266 2.93597 2.94800 Beta virt. eigenvalues -- 2.97150 2.98699 3.00508 3.04001 3.06093 Beta virt. eigenvalues -- 3.08434 3.08845 3.13105 3.16652 3.17645 Beta virt. eigenvalues -- 3.19567 3.21550 3.22638 3.23344 3.24440 Beta virt. eigenvalues -- 3.26884 3.27922 3.29540 3.31710 3.31978 Beta virt. eigenvalues -- 3.33337 3.36131 3.38662 3.39793 3.41086 Beta virt. eigenvalues -- 3.43026 3.44245 3.45002 3.46612 3.47375 Beta virt. eigenvalues -- 3.47736 3.50653 3.51241 3.52275 3.52638 Beta virt. eigenvalues -- 3.54598 3.55176 3.56965 3.57494 3.60177 Beta virt. eigenvalues -- 3.61325 3.62186 3.62747 3.63969 3.66110 Beta virt. eigenvalues -- 3.67016 3.68635 3.69578 3.70467 3.71345 Beta virt. eigenvalues -- 3.72824 3.73405 3.76288 3.77090 3.77906 Beta virt. eigenvalues -- 3.79196 3.80871 3.82553 3.84225 3.85273 Beta virt. eigenvalues -- 3.86235 3.87484 3.89703 3.91391 3.92082 Beta virt. eigenvalues -- 3.93262 3.94617 3.95516 3.97438 3.98814 Beta virt. eigenvalues -- 3.99614 4.02695 4.03017 4.03625 4.04143 Beta virt. eigenvalues -- 4.05565 4.06594 4.07224 4.09360 4.09674 Beta virt. eigenvalues -- 4.09827 4.12709 4.14141 4.14514 4.15480 Beta virt. eigenvalues -- 4.16955 4.17935 4.20203 4.21484 4.23732 Beta virt. eigenvalues -- 4.25391 4.26075 4.29787 4.31254 4.31734 Beta virt. eigenvalues -- 4.32931 4.35047 4.36118 4.37348 4.39777 Beta virt. eigenvalues -- 4.40670 4.42428 4.43392 4.44914 4.46963 Beta virt. eigenvalues -- 4.48656 4.50184 4.51088 4.51361 4.53217 Beta virt. eigenvalues -- 4.55337 4.58019 4.60085 4.60820 4.62117 Beta virt. eigenvalues -- 4.62927 4.64547 4.65163 4.65840 4.67730 Beta virt. eigenvalues -- 4.69758 4.70931 4.71946 4.73597 4.76322 Beta virt. eigenvalues -- 4.77022 4.79537 4.81127 4.82261 4.84702 Beta virt. eigenvalues -- 4.86403 4.90965 4.92660 4.93735 4.94368 Beta virt. eigenvalues -- 4.95226 4.97895 4.98897 4.99822 5.00173 Beta virt. eigenvalues -- 5.02765 5.04220 5.05340 5.08983 5.10186 Beta virt. eigenvalues -- 5.11125 5.13281 5.15166 5.16023 5.16843 Beta virt. eigenvalues -- 5.17793 5.18421 5.19254 5.21387 5.23192 Beta virt. eigenvalues -- 5.25302 5.26773 5.27450 5.29881 5.31960 Beta virt. eigenvalues -- 5.33391 5.36396 5.37855 5.39259 5.42460 Beta virt. eigenvalues -- 5.45891 5.49125 5.50837 5.52642 5.54454 Beta virt. eigenvalues -- 5.56220 5.58646 5.61302 5.67881 5.69297 Beta virt. eigenvalues -- 5.72127 5.76372 5.78443 5.80430 5.83349 Beta virt. eigenvalues -- 5.86729 5.88294 5.88958 5.92065 5.93812 Beta virt. eigenvalues -- 5.96992 5.98644 6.01462 6.03375 6.06129 Beta virt. eigenvalues -- 6.10126 6.13472 6.25339 6.25375 6.26087 Beta virt. eigenvalues -- 6.29108 6.30906 6.32050 6.35065 6.41472 Beta virt. eigenvalues -- 6.43029 6.44899 6.46885 6.50171 6.51447 Beta virt. eigenvalues -- 6.54927 6.56016 6.56769 6.60475 6.63591 Beta virt. eigenvalues -- 6.66184 6.68295 6.70588 6.73367 6.74040 Beta virt. eigenvalues -- 6.74978 6.80376 6.83286 6.84060 6.85661 Beta virt. eigenvalues -- 6.88084 6.91682 6.93651 6.94268 6.98028 Beta virt. eigenvalues -- 7.02982 7.06027 7.06782 7.09073 7.16005 Beta virt. eigenvalues -- 7.18598 7.19217 7.21488 7.22205 7.28907 Beta virt. eigenvalues -- 7.31139 7.38408 7.46788 7.47845 7.52472 Beta virt. eigenvalues -- 7.66217 7.80399 7.82968 7.93705 8.11431 Beta virt. eigenvalues -- 8.29402 8.32513 13.28408 14.69937 15.09064 Beta virt. eigenvalues -- 15.36954 17.23463 17.36634 17.79718 18.08457 Beta virt. eigenvalues -- 18.81510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.338134 0.357248 -0.009938 0.001312 0.010024 0.005615 2 C 0.357248 6.101923 0.351104 0.500475 -0.195389 -0.162938 3 H -0.009938 0.351104 0.418495 -0.009093 -0.013408 -0.010620 4 H 0.001312 0.500475 -0.009093 0.382432 -0.055902 -0.022756 5 C 0.010024 -0.195389 -0.013408 -0.055902 5.585084 0.412600 6 H 0.005615 -0.162938 -0.010620 -0.022756 0.412600 0.595354 7 C 0.010533 0.046202 -0.057093 -0.005091 -0.058130 -0.059469 8 H -0.012394 0.031858 0.015613 0.003944 0.021088 -0.039423 9 H 0.005566 0.008300 -0.005910 -0.001317 -0.114089 -0.018839 10 C -0.000714 -0.048122 -0.009403 -0.002101 0.127282 0.019576 11 H -0.002864 -0.003729 0.011411 0.000737 0.009925 0.000789 12 C 0.000766 0.012957 0.006777 0.000529 -0.040035 0.000002 13 H -0.000288 -0.000057 0.000266 0.000058 0.004404 0.000217 14 H -0.000059 0.000496 0.000565 0.000012 0.002442 -0.000498 15 H 0.000288 0.001904 0.000072 0.000018 -0.004827 0.000191 16 O -0.008132 0.078085 0.024153 0.016273 -0.080068 -0.155473 17 O 0.000404 0.002456 -0.001317 0.000914 -0.058224 0.019230 18 H 0.000485 -0.004166 -0.001487 -0.000337 -0.009464 0.012737 19 O 0.003502 -0.026160 -0.030767 0.000535 0.015318 0.000857 20 O 0.000341 0.002923 0.013158 -0.000447 -0.005426 0.000028 7 8 9 10 11 12 1 H 0.010533 -0.012394 0.005566 -0.000714 -0.002864 0.000766 2 C 0.046202 0.031858 0.008300 -0.048122 -0.003729 0.012957 3 H -0.057093 0.015613 -0.005910 -0.009403 0.011411 0.006777 4 H -0.005091 0.003944 -0.001317 -0.002101 0.000737 0.000529 5 C -0.058130 0.021088 -0.114089 0.127282 0.009925 -0.040035 6 H -0.059469 -0.039423 -0.018839 0.019576 0.000789 0.000002 7 C 6.076702 0.170048 0.531410 -0.164774 -0.029346 0.028496 8 H 0.170048 0.620222 -0.109094 -0.076817 0.028864 -0.016400 9 H 0.531410 -0.109094 0.570310 -0.036051 -0.012152 -0.022978 10 C -0.164774 -0.076817 -0.036051 5.791081 0.290796 -0.359252 11 H -0.029346 0.028864 -0.012152 0.290796 0.509819 -0.104562 12 C 0.028496 -0.016400 -0.022978 -0.359252 -0.104562 6.384927 13 H -0.011995 -0.007051 -0.004843 -0.015631 -0.009321 0.389113 14 H -0.002517 0.006414 -0.017159 -0.024228 0.002354 0.419471 15 H -0.012652 -0.006702 0.005046 -0.056685 -0.031427 0.471988 16 O 0.053194 -0.008981 0.021008 -0.002775 -0.012036 0.007598 17 O -0.060142 0.021817 -0.061459 0.014317 0.005065 0.001941 18 H 0.020917 -0.002390 0.007236 -0.002688 -0.000702 -0.000539 19 O 0.048428 -0.015986 0.011296 0.011357 -0.028659 -0.023195 20 O -0.003963 0.000173 -0.002442 -0.122550 0.069842 -0.006101 13 14 15 16 17 18 1 H -0.000288 -0.000059 0.000288 -0.008132 0.000404 0.000485 2 C -0.000057 0.000496 0.001904 0.078085 0.002456 -0.004166 3 H 0.000266 0.000565 0.000072 0.024153 -0.001317 -0.001487 4 H 0.000058 0.000012 0.000018 0.016273 0.000914 -0.000337 5 C 0.004404 0.002442 -0.004827 -0.080068 -0.058224 -0.009464 6 H 0.000217 -0.000498 0.000191 -0.155473 0.019230 0.012737 7 C -0.011995 -0.002517 -0.012652 0.053194 -0.060142 0.020917 8 H -0.007051 0.006414 -0.006702 -0.008981 0.021817 -0.002390 9 H -0.004843 -0.017159 0.005046 0.021008 -0.061459 0.007236 10 C -0.015631 -0.024228 -0.056685 -0.002775 0.014317 -0.002688 11 H -0.009321 0.002354 -0.031427 -0.012036 0.005065 -0.000702 12 C 0.389113 0.419471 0.471988 0.007598 0.001941 -0.000539 13 H 0.401530 -0.002307 -0.009946 0.000142 -0.000066 -0.000091 14 H -0.002307 0.349495 -0.002049 0.000644 0.004736 -0.000359 15 H -0.009946 -0.002049 0.391960 0.000649 -0.000178 0.000036 16 O 0.000142 0.000644 0.000649 8.708765 -0.127329 0.006442 17 O -0.000066 0.004736 -0.000178 -0.127329 8.411684 0.130719 18 H -0.000091 -0.000359 0.000036 0.006442 0.130719 0.685648 19 O 0.014714 -0.005588 -0.004242 -0.002515 0.000326 0.000067 20 O 0.006781 -0.002646 -0.014930 0.000389 -0.000201 -0.000050 19 20 1 H 0.003502 0.000341 2 C -0.026160 0.002923 3 H -0.030767 0.013158 4 H 0.000535 -0.000447 5 C 0.015318 -0.005426 6 H 0.000857 0.000028 7 C 0.048428 -0.003963 8 H -0.015986 0.000173 9 H 0.011296 -0.002442 10 C 0.011357 -0.122550 11 H -0.028659 0.069842 12 C -0.023195 -0.006101 13 H 0.014714 0.006781 14 H -0.005588 -0.002646 15 H -0.004242 -0.014930 16 O -0.002515 0.000389 17 O 0.000326 -0.000201 18 H 0.000067 -0.000050 19 O 8.533104 -0.264676 20 O -0.264676 8.725305 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002105 -0.000501 0.000839 0.000129 0.000874 -0.000578 2 C -0.000501 -0.002850 0.000973 -0.000976 -0.000282 -0.000085 3 H 0.000839 0.000973 0.001174 0.000818 0.001330 -0.000788 4 H 0.000129 -0.000976 0.000818 0.000199 0.000666 0.000218 5 C 0.000874 -0.000282 0.001330 0.000666 0.007901 -0.001037 6 H -0.000578 -0.000085 -0.000788 0.000218 -0.001037 -0.000144 7 C -0.001052 0.001371 -0.002038 -0.000682 -0.010361 0.003350 8 H 0.001119 0.001934 0.000575 -0.000059 -0.001051 -0.001582 9 H -0.000397 -0.001089 -0.000059 -0.000126 0.000983 0.002106 10 C -0.000670 -0.004511 0.000794 0.000581 0.009845 -0.001745 11 H 0.000149 0.001656 0.000073 0.000001 -0.002347 0.000036 12 C 0.000236 0.000440 0.000521 0.000004 -0.001114 -0.000875 13 H 0.000037 -0.000074 0.000008 -0.000004 0.000227 -0.000021 14 H -0.000018 0.000229 -0.000046 0.000011 -0.000568 -0.000010 15 H 0.000054 -0.000122 0.000123 -0.000008 0.000045 -0.000064 16 O -0.000228 -0.000094 -0.000347 -0.000076 -0.000628 0.000240 17 O 0.000028 0.000003 0.000081 0.000007 -0.000056 0.000018 18 H -0.000014 -0.000068 -0.000010 -0.000008 0.000156 0.000064 19 O -0.002182 0.000141 -0.006364 -0.000754 -0.004276 0.001415 20 O 0.001027 0.003168 0.003080 0.000255 -0.002184 -0.000307 7 8 9 10 11 12 1 H -0.001052 0.001119 -0.000397 -0.000670 0.000149 0.000236 2 C 0.001371 0.001934 -0.001089 -0.004511 0.001656 0.000440 3 H -0.002038 0.000575 -0.000059 0.000794 0.000073 0.000521 4 H -0.000682 -0.000059 -0.000126 0.000581 0.000001 0.000004 5 C -0.010361 -0.001051 0.000983 0.009845 -0.002347 -0.001114 6 H 0.003350 -0.001582 0.002106 -0.001745 0.000036 -0.000875 7 C 0.027292 -0.004810 0.002548 -0.028803 -0.003832 0.006501 8 H -0.004810 -0.001716 0.003063 -0.003325 -0.002430 0.007747 9 H 0.002548 0.003063 -0.006998 -0.000477 0.002618 -0.002103 10 C -0.028803 -0.003325 -0.000477 0.040726 0.001332 -0.024512 11 H -0.003832 -0.002430 0.002618 0.001332 -0.003363 0.006289 12 C 0.006501 0.007747 -0.002103 -0.024512 0.006289 0.023809 13 H 0.002287 0.001122 -0.000643 -0.000558 0.000694 -0.001400 14 H 0.000576 -0.000391 0.000755 -0.006958 -0.001972 0.005725 15 H 0.000184 0.000776 -0.000554 0.003298 0.002830 -0.002216 16 O 0.001360 -0.000017 0.000087 -0.001187 -0.000220 -0.000100 17 O -0.000036 0.000208 -0.000454 -0.000064 0.000071 0.000267 18 H -0.000152 -0.000021 0.000144 -0.000169 0.000047 -0.000035 19 O 0.011534 -0.001714 -0.000236 0.011048 -0.005505 -0.010484 20 O -0.000334 -0.000060 0.000276 -0.000239 0.001975 0.000389 13 14 15 16 17 18 1 H 0.000037 -0.000018 0.000054 -0.000228 0.000028 -0.000014 2 C -0.000074 0.000229 -0.000122 -0.000094 0.000003 -0.000068 3 H 0.000008 -0.000046 0.000123 -0.000347 0.000081 -0.000010 4 H -0.000004 0.000011 -0.000008 -0.000076 0.000007 -0.000008 5 C 0.000227 -0.000568 0.000045 -0.000628 -0.000056 0.000156 6 H -0.000021 -0.000010 -0.000064 0.000240 0.000018 0.000064 7 C 0.002287 0.000576 0.000184 0.001360 -0.000036 -0.000152 8 H 0.001122 -0.000391 0.000776 -0.000017 0.000208 -0.000021 9 H -0.000643 0.000755 -0.000554 0.000087 -0.000454 0.000144 10 C -0.000558 -0.006958 0.003298 -0.001187 -0.000064 -0.000169 11 H 0.000694 -0.001972 0.002830 -0.000220 0.000071 0.000047 12 C -0.001400 0.005725 -0.002216 -0.000100 0.000267 -0.000035 13 H -0.000410 0.001195 -0.000767 -0.000021 0.000006 -0.000002 14 H 0.001195 -0.000546 0.002004 0.000011 0.000018 0.000010 15 H -0.000767 0.002004 -0.005149 -0.000028 0.000025 -0.000010 16 O -0.000021 0.000011 -0.000028 0.000912 -0.000019 -0.000110 17 O 0.000006 0.000018 0.000025 -0.000019 -0.000082 -0.000010 18 H -0.000002 0.000010 -0.000010 -0.000110 -0.000010 0.000134 19 O 0.000280 0.001755 -0.004360 0.001110 -0.000144 0.000038 20 O -0.001627 -0.000212 0.000639 -0.000431 0.000078 -0.000004 19 20 1 H -0.002182 0.001027 2 C 0.000141 0.003168 3 H -0.006364 0.003080 4 H -0.000754 0.000255 5 C -0.004276 -0.002184 6 H 0.001415 -0.000307 7 C 0.011534 -0.000334 8 H -0.001714 -0.000060 9 H -0.000236 0.000276 10 C 0.011048 -0.000239 11 H -0.005505 0.001975 12 C -0.010484 0.000389 13 H 0.000280 -0.001627 14 H 0.001755 -0.000212 15 H -0.004360 0.000639 16 O 0.001110 -0.000431 17 O -0.000144 0.000078 18 H 0.000038 -0.000004 19 O 0.450629 -0.157053 20 O -0.157053 0.863160 Mulliken charges and spin densities: 1 2 1 H 0.300172 0.000955 2 C -1.055371 -0.000735 3 H 0.307421 0.000736 4 H 0.189806 0.000195 5 C 0.446795 -0.001877 6 H 0.402822 0.000211 7 C -0.520757 0.004900 8 H 0.375199 -0.000633 9 H 0.246164 -0.000556 10 C 0.667380 -0.005593 11 H 0.305197 -0.001898 12 C -1.151504 0.009089 13 H 0.244370 0.000328 14 H 0.270783 0.001568 15 H 0.271486 -0.003302 16 O -0.520032 0.000214 17 O -0.304692 -0.000057 18 H 0.157986 -0.000021 19 O -0.237716 0.284879 20 O -0.395507 0.711597 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.257972 0.001151 5 C 0.849617 -0.001666 7 C 0.100605 0.003711 10 C 0.972577 -0.007491 12 C -0.364866 0.007683 16 O -0.520032 0.000214 17 O -0.146707 -0.000078 19 O -0.237716 0.284879 20 O -0.395507 0.711597 Electronic spatial extent (au): = 1452.6270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8006 Y= -1.1098 Z= 1.6140 Tot= 3.4176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6765 YY= -54.2308 ZZ= -54.8192 XY= 4.4163 XZ= -1.5987 YZ= 1.0623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5657 YY= 0.0114 ZZ= -0.5770 XY= 4.4163 XZ= -1.5987 YZ= 1.0623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.8589 YYY= 1.0619 ZZZ= -3.1899 XYY= 4.0142 XXY= -18.2397 XXZ= -3.2873 XZZ= 2.0926 YZZ= 0.0868 YYZ= -1.5424 XYZ= 1.4595 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6948 YYYY= -529.1420 ZZZZ= -189.3239 XXXY= -37.1221 XXXZ= -50.3320 YYYX= -15.6013 YYYZ= 1.2892 ZZZX= -6.3918 ZZZY= 1.9654 XXYY= -265.1913 XXZZ= -208.6492 YYZZ= -120.5028 XXYZ= 17.1070 YYXZ= -3.9096 ZZXY= -8.4285 N-N= 4.959735564641D+02 E-N=-2.158887494427D+03 KE= 4.946885114147D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00007 0.32120 0.11461 0.10714 2 C(13) 0.00025 0.28091 0.10024 0.09370 3 H(1) 0.00012 0.51720 0.18455 0.17252 4 H(1) 0.00020 0.88591 0.31612 0.29551 5 C(13) -0.00025 -0.28037 -0.10004 -0.09352 6 H(1) -0.00002 -0.08291 -0.02959 -0.02766 7 C(13) 0.00022 0.24609 0.08781 0.08209 8 H(1) -0.00020 -0.88045 -0.31417 -0.29369 9 H(1) -0.00033 -1.47517 -0.52638 -0.49206 10 C(13) -0.00979 -11.00532 -3.92697 -3.67098 11 H(1) 0.00263 11.75832 4.19566 3.92215 12 C(13) 0.00545 6.12942 2.18713 2.04455 13 H(1) -0.00019 -0.83787 -0.29897 -0.27948 14 H(1) -0.00006 -0.27184 -0.09700 -0.09067 15 H(1) -0.00028 -1.25310 -0.44714 -0.41799 16 O(17) 0.00033 -0.19900 -0.07101 -0.06638 17 O(17) 0.00000 0.00214 0.00076 0.00071 18 H(1) 0.00000 0.00252 0.00090 0.00084 19 O(17) 0.04081 -24.73843 -8.82729 -8.25185 20 O(17) 0.03822 -23.16883 -8.26722 -7.72829 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002358 -0.000926 -0.001432 2 Atom 0.005437 -0.002216 -0.003221 3 Atom 0.007438 -0.002407 -0.005031 4 Atom 0.002271 -0.000813 -0.001458 5 Atom 0.004898 -0.002678 -0.002220 6 Atom 0.002203 -0.001356 -0.000847 7 Atom 0.003893 -0.002686 -0.001207 8 Atom 0.001529 -0.003782 0.002253 9 Atom 0.001572 -0.000174 -0.001397 10 Atom 0.002361 0.006885 -0.009246 11 Atom 0.006131 0.000644 -0.006775 12 Atom -0.004230 0.018879 -0.014649 13 Atom -0.004693 0.005047 -0.000354 14 Atom -0.001495 0.005084 -0.003589 15 Atom -0.006733 0.013836 -0.007103 16 Atom 0.004554 -0.002055 -0.002499 17 Atom 0.001645 -0.000646 -0.000998 18 Atom 0.001090 -0.000445 -0.000645 19 Atom 0.350617 0.004129 -0.354746 20 Atom 0.628992 -0.003886 -0.625106 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003611 0.003069 0.001908 2 Atom 0.003292 0.001237 0.000492 3 Atom 0.006821 -0.001193 -0.001107 4 Atom 0.001651 0.000360 0.000114 5 Atom -0.000855 0.001810 -0.000153 6 Atom -0.000271 0.001330 -0.000117 7 Atom -0.004640 0.005628 -0.002518 8 Atom -0.002266 0.006566 -0.002807 9 Atom -0.002947 0.001932 -0.001473 10 Atom -0.010717 0.003315 -0.000799 11 Atom -0.012895 -0.004779 0.005378 12 Atom 0.011821 0.003525 0.000664 13 Atom 0.000283 -0.000643 -0.006175 14 Atom -0.003010 0.000170 -0.000267 15 Atom 0.001076 0.001685 -0.000780 16 Atom -0.000159 -0.000467 0.000057 17 Atom -0.001136 -0.000028 0.000057 18 Atom -0.000599 -0.000091 0.000031 19 Atom 0.925801 -0.778890 -0.615694 20 Atom 1.792992 -1.396830 -1.145480 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -1.743 -0.622 -0.582 -0.6222 0.7308 0.2807 1 H(1) Bbb -0.0031 -1.649 -0.588 -0.550 -0.1702 -0.4763 0.8627 Bcc 0.0064 3.393 1.211 1.132 0.7641 0.4890 0.4207 Baa -0.0035 -0.463 -0.165 -0.155 -0.2461 0.8439 -0.4766 2 C(13) Bbb -0.0034 -0.454 -0.162 -0.151 -0.2752 0.4106 0.8693 Bcc 0.0068 0.917 0.327 0.306 0.9293 0.3451 0.1312 Baa -0.0061 -3.258 -1.162 -1.087 -0.3760 0.8216 0.4285 3 H(1) Bbb -0.0050 -2.653 -0.947 -0.885 0.2748 -0.3428 0.8983 Bcc 0.0111 5.911 2.109 1.972 0.8849 0.4555 -0.0968 Baa -0.0016 -0.829 -0.296 -0.276 -0.3799 0.7677 0.5160 4 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 0.1403 -0.5036 0.8525 Bcc 0.0030 1.611 0.575 0.537 0.9143 0.3963 0.0836 Baa -0.0028 -0.374 -0.134 -0.125 0.1781 0.9320 -0.3158 5 C(13) Bbb -0.0026 -0.354 -0.126 -0.118 -0.1818 0.3466 0.9202 Bcc 0.0054 0.728 0.260 0.243 0.9671 -0.1064 0.2312 Baa -0.0014 -0.738 -0.263 -0.246 -0.0657 0.9281 0.3664 6 H(1) Bbb -0.0013 -0.715 -0.255 -0.238 -0.3516 -0.3652 0.8620 Bcc 0.0027 1.453 0.518 0.485 0.9339 -0.0722 0.3503 Baa -0.0052 -0.704 -0.251 -0.235 0.6007 0.6870 -0.4089 7 C(13) Bbb -0.0045 -0.605 -0.216 -0.202 -0.1772 0.6131 0.7699 Bcc 0.0098 1.309 0.467 0.436 0.7796 -0.3900 0.4900 Baa -0.0050 -2.667 -0.952 -0.890 -0.3437 0.7281 0.5931 8 H(1) Bbb -0.0044 -2.372 -0.847 -0.791 0.6686 0.6332 -0.3899 Bcc 0.0094 5.040 1.798 1.681 0.6594 -0.2625 0.7045 Baa -0.0024 -1.276 -0.455 -0.426 0.3093 0.7762 0.5494 9 H(1) Bbb -0.0023 -1.250 -0.446 -0.417 -0.5921 -0.2949 0.7500 Bcc 0.0047 2.526 0.901 0.843 0.7442 -0.5573 0.3683 Baa -0.0105 -1.415 -0.505 -0.472 -0.3995 -0.2047 0.8936 10 C(13) Bbb -0.0053 -0.715 -0.255 -0.238 0.6622 0.6097 0.4357 Bcc 0.0159 2.130 0.760 0.710 -0.6340 0.7658 -0.1080 Baa -0.0105 -5.615 -2.004 -1.873 0.4233 0.7403 -0.5223 11 H(1) Bbb -0.0080 -4.289 -1.531 -1.431 0.5210 0.2728 0.8088 Bcc 0.0186 9.905 3.534 3.304 0.7412 -0.6145 -0.2702 Baa -0.0161 -2.154 -0.769 -0.719 -0.3862 0.1133 0.9154 12 C(13) Bbb -0.0079 -1.061 -0.378 -0.354 0.8351 -0.3785 0.3992 Bcc 0.0240 3.215 1.147 1.072 0.3917 0.9186 0.0516 Baa -0.0050 -2.653 -0.946 -0.885 0.8331 0.2730 0.4810 13 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 -0.5514 0.4770 0.6844 Bcc 0.0091 4.861 1.735 1.622 0.0426 0.8354 -0.5479 Baa -0.0036 -1.922 -0.686 -0.641 -0.0729 0.0054 0.9973 14 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 0.9293 0.3635 0.0660 Bcc 0.0063 3.342 1.192 1.115 -0.3622 0.9316 -0.0315 Baa -0.0087 -4.636 -1.654 -1.546 -0.6698 0.0576 0.7403 15 H(1) Bbb -0.0052 -2.789 -0.995 -0.930 0.7409 -0.0144 0.6715 Bcc 0.0139 7.425 2.649 2.477 0.0493 0.9982 -0.0331 Baa -0.0025 0.183 0.065 0.061 0.0632 -0.0978 0.9932 16 O(17) Bbb -0.0021 0.149 0.053 0.050 0.0308 0.9949 0.0960 Bcc 0.0046 -0.332 -0.118 -0.111 0.9975 -0.0245 -0.0659 Baa -0.0011 0.082 0.029 0.027 0.3581 0.8812 -0.3086 17 O(17) Bbb -0.0010 0.071 0.025 0.024 0.1310 0.2799 0.9511 Bcc 0.0021 -0.153 -0.055 -0.051 0.9245 -0.3810 -0.0152 Baa -0.0007 -0.347 -0.124 -0.116 0.2894 0.7510 0.5935 18 H(1) Bbb -0.0006 -0.347 -0.124 -0.116 -0.1556 -0.5748 0.8033 Bcc 0.0013 0.694 0.248 0.231 0.9445 -0.3248 -0.0495 Baa -0.8588 62.143 22.174 20.729 0.4773 0.1100 0.8718 19 O(17) Bbb -0.7597 54.974 19.616 18.337 -0.5439 0.8162 0.1948 Bcc 1.6186 -117.118 -41.791 -39.066 0.6902 0.5672 -0.4494 Baa -1.5322 110.872 39.562 36.983 0.6572 -0.2340 0.7165 20 O(17) Bbb -1.4945 108.141 38.587 36.072 -0.3080 0.7843 0.5386 Bcc 3.0268 -219.014 -78.150 -73.055 0.6879 0.5746 -0.4434 --------------------------------------------------------------------------------- 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 0.001565000 -0.002024134 -0.003013140 2 6 -0.000003093 -0.001098285 0.001020304 3 1 0.001997602 -0.001124079 0.002484258 4 1 -0.003132660 -0.002538689 0.000900610 5 6 0.001338766 -0.001413697 -0.005046402 6 1 -0.002782920 0.000166108 -0.002267664 7 6 -0.000030976 0.000448519 -0.000713532 8 1 0.001136771 -0.000983506 -0.003559848 9 1 -0.001477612 0.003237547 -0.000934556 10 6 -0.003938161 0.004264302 0.001345416 11 1 -0.000388513 -0.000245220 0.002910631 12 6 0.001039541 0.000565107 -0.000005308 13 1 0.001597383 0.000727045 -0.003530624 14 1 -0.001744786 0.003572876 0.000724813 15 1 0.003263757 0.000444593 0.002111630 16 8 0.002574568 -0.012575730 0.009413026 17 8 0.003928483 0.017435003 -0.005769440 18 1 -0.011166932 -0.001476391 0.003600527 19 8 -0.007626687 -0.003006966 -0.015193969 20 8 0.013850469 -0.004374404 0.015523269 ------------------------------------------------------------------- Cartesian Forces: Max 0.017435003 RMS 0.005332963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021207019 RMS 0.003918573 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 --- 0.00269 0.00399 0.00399 0.00460 0.00468 Eigenvalues --- 0.00594 0.01172 0.03204 0.03895 0.03935 Eigenvalues --- 0.04751 0.04756 0.05021 0.05530 0.05631 Eigenvalues --- 0.05728 0.05790 0.07744 0.07850 0.08880 Eigenvalues --- 0.12599 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16687 0.17128 Eigenvalues --- 0.19186 0.19649 0.21987 0.25000 0.25000 Eigenvalues --- 0.28737 0.29633 0.29634 0.30065 0.33778 Eigenvalues --- 0.33843 0.34077 0.34159 0.34228 0.34229 Eigenvalues --- 0.34240 0.34268 0.34343 0.34417 0.34422 Eigenvalues --- 0.36653 0.39678 0.52594 0.61467 RFO step: Lambda=-3.70868496D-03 EMin= 2.69231962D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03869049 RMS(Int)= 0.00062006 Iteration 2 RMS(Cart)= 0.00062092 RMS(Int)= 0.00001390 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06927 -0.00392 0.00000 -0.01133 -0.01133 2.05794 R2 2.06633 -0.00327 0.00000 -0.00939 -0.00939 2.05693 R3 2.06881 -0.00411 0.00000 -0.01185 -0.01185 2.05695 R4 2.88699 -0.00683 0.00000 -0.02277 -0.02277 2.86422 R5 2.07706 -0.00358 0.00000 -0.01047 -0.01047 2.06659 R6 2.90555 -0.00741 0.00000 -0.02545 -0.02545 2.88010 R7 2.71993 -0.00918 0.00000 -0.02291 -0.02291 2.69701 R8 2.07595 -0.00384 0.00000 -0.01123 -0.01123 2.06472 R9 2.06945 -0.00366 0.00000 -0.01059 -0.01059 2.05887 R10 2.88701 -0.00728 0.00000 -0.02425 -0.02425 2.86276 R11 2.06623 -0.00289 0.00000 -0.00831 -0.00831 2.05792 R12 2.87835 -0.00676 0.00000 -0.02221 -0.02221 2.85614 R13 2.80247 -0.00949 0.00000 -0.02743 -0.02743 2.77504 R14 2.07201 -0.00389 0.00000 -0.01128 -0.01128 2.06073 R15 2.07063 -0.00401 0.00000 -0.01161 -0.01161 2.05902 R16 2.06754 -0.00387 0.00000 -0.01115 -0.01115 2.05639 R17 2.76372 -0.01763 0.00000 -0.04762 -0.04762 2.71610 R18 1.84035 -0.01181 0.00000 -0.02230 -0.02230 1.81804 R19 2.49798 -0.02121 0.00000 -0.03429 -0.03429 2.46368 A1 1.88328 0.00059 0.00000 0.00233 0.00232 1.88559 A2 1.89697 0.00051 0.00000 0.00464 0.00464 1.90160 A3 1.91382 -0.00034 0.00000 -0.00198 -0.00199 1.91183 A4 1.89492 0.00072 0.00000 0.00416 0.00416 1.89907 A5 1.94981 -0.00110 0.00000 -0.00745 -0.00746 1.94235 A6 1.92386 -0.00031 0.00000 -0.00127 -0.00127 1.92258 A7 1.91198 0.00069 0.00000 0.00609 0.00609 1.91808 A8 2.02134 -0.00188 0.00000 -0.01232 -0.01233 2.00901 A9 1.81818 0.00072 0.00000 0.00065 0.00059 1.81877 A10 1.88565 0.00049 0.00000 0.00301 0.00304 1.88869 A11 1.88209 -0.00006 0.00000 0.00619 0.00618 1.88826 A12 1.94003 0.00014 0.00000 -0.00244 -0.00248 1.93755 A13 1.90332 0.00093 0.00000 0.00213 0.00207 1.90538 A14 1.87894 0.00094 0.00000 0.00568 0.00569 1.88463 A15 2.02623 -0.00287 0.00000 -0.01468 -0.01470 2.01153 A16 1.85962 -0.00023 0.00000 0.00558 0.00556 1.86518 A17 1.90415 0.00062 0.00000 -0.00094 -0.00098 1.90316 A18 1.88447 0.00080 0.00000 0.00398 0.00401 1.88847 A19 1.94682 -0.00007 0.00000 -0.00260 -0.00259 1.94423 A20 1.98502 -0.00046 0.00000 -0.00383 -0.00383 1.98119 A21 1.84809 -0.00018 0.00000 -0.00218 -0.00218 1.84591 A22 1.93670 0.00026 0.00000 0.00271 0.00269 1.93940 A23 1.84437 0.00014 0.00000 0.00458 0.00457 1.84894 A24 1.89434 0.00034 0.00000 0.00189 0.00188 1.89622 A25 1.93778 -0.00073 0.00000 -0.00461 -0.00461 1.93316 A26 1.91252 -0.00047 0.00000 -0.00287 -0.00288 1.90964 A27 1.92559 -0.00055 0.00000 -0.00319 -0.00319 1.92240 A28 1.89368 0.00057 0.00000 0.00318 0.00317 1.89685 A29 1.90043 0.00067 0.00000 0.00413 0.00412 1.90455 A30 1.89299 0.00055 0.00000 0.00369 0.00369 1.89668 A31 1.87928 -0.00239 0.00000 -0.00942 -0.00942 1.86986 A32 1.73999 -0.00061 0.00000 -0.00370 -0.00370 1.73629 A33 1.95863 -0.00372 0.00000 -0.01465 -0.01465 1.94398 D1 -1.15994 0.00010 0.00000 -0.00188 -0.00186 -1.16180 D2 0.97751 -0.00007 0.00000 -0.00198 -0.00199 0.97552 D3 3.11360 -0.00051 0.00000 -0.01205 -0.01204 3.10155 D4 3.03621 0.00029 0.00000 0.00125 0.00126 3.03747 D5 -1.10953 0.00012 0.00000 0.00115 0.00114 -1.10839 D6 1.02656 -0.00032 0.00000 -0.00892 -0.00892 1.01764 D7 0.92779 0.00032 0.00000 0.00181 0.00182 0.92960 D8 3.06523 0.00015 0.00000 0.00171 0.00169 3.06693 D9 -1.08187 -0.00028 0.00000 -0.00836 -0.00836 -1.09023 D10 -1.11180 0.00022 0.00000 -0.01423 -0.01421 -1.12601 D11 -3.12282 -0.00048 0.00000 -0.02491 -0.02491 3.13546 D12 1.04688 -0.00032 0.00000 -0.02463 -0.02461 1.02228 D13 1.03952 0.00019 0.00000 -0.01252 -0.01252 1.02700 D14 -0.97150 -0.00051 0.00000 -0.02321 -0.02321 -0.99471 D15 -3.08498 -0.00035 0.00000 -0.02293 -0.02292 -3.10790 D16 3.10124 0.00050 0.00000 -0.00455 -0.00456 3.09668 D17 1.09022 -0.00020 0.00000 -0.01523 -0.01526 1.07496 D18 -1.02327 -0.00005 0.00000 -0.01495 -0.01496 -1.03823 D19 2.99294 0.00106 0.00000 0.01550 0.01551 3.00845 D20 0.96231 -0.00005 0.00000 0.00551 0.00551 0.96782 D21 -1.10155 -0.00069 0.00000 -0.00055 -0.00056 -1.10211 D22 0.57136 0.00011 0.00000 0.00203 0.00201 0.57337 D23 2.77792 0.00004 0.00000 0.00042 0.00040 2.77833 D24 -1.42669 0.00008 0.00000 -0.00088 -0.00089 -1.42758 D25 2.72961 -0.00027 0.00000 -0.00679 -0.00678 2.72283 D26 -1.34701 -0.00034 0.00000 -0.00840 -0.00839 -1.35540 D27 0.73156 -0.00031 0.00000 -0.00970 -0.00969 0.72188 D28 -1.53917 0.00020 0.00000 0.00145 0.00144 -1.53772 D29 0.66739 0.00014 0.00000 -0.00016 -0.00016 0.66723 D30 2.74597 0.00017 0.00000 -0.00146 -0.00146 2.74451 D31 0.92487 -0.00003 0.00000 -0.00005 -0.00005 0.92482 D32 -1.16666 0.00002 0.00000 0.00076 0.00076 -1.16590 D33 3.03344 -0.00003 0.00000 -0.00003 -0.00002 3.03342 D34 3.13673 -0.00027 0.00000 -0.00441 -0.00441 3.13232 D35 1.04520 -0.00022 0.00000 -0.00359 -0.00360 1.04160 D36 -1.03788 -0.00027 0.00000 -0.00438 -0.00439 -1.04227 D37 -1.12712 0.00025 0.00000 0.00374 0.00374 -1.12338 D38 3.06453 0.00030 0.00000 0.00455 0.00456 3.06908 D39 0.98145 0.00025 0.00000 0.00376 0.00377 0.98522 D40 2.84995 0.00013 0.00000 0.00129 0.00129 2.85124 D41 0.78257 0.00022 0.00000 0.00311 0.00312 0.78568 D42 -1.29579 -0.00034 0.00000 -0.00349 -0.00350 -1.29929 D43 -2.15458 0.00073 0.00000 0.08686 0.08686 -2.06772 Item Value Threshold Converged? Maximum Force 0.021207 0.000450 NO RMS Force 0.003919 0.000300 NO Maximum Displacement 0.154002 0.001800 NO RMS Displacement 0.038691 0.001200 NO Predicted change in Energy=-1.893784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.478754 2.375498 1.085048 2 6 0 0.963076 1.942230 0.211171 3 1 0 0.268275 2.003847 -0.624442 4 1 0 1.850705 2.525617 -0.026717 5 6 0 1.345609 0.505137 0.503948 6 1 0 2.121844 0.476036 1.273722 7 6 0 0.197224 -0.391471 0.951311 8 1 0 -0.184252 -0.034042 1.910740 9 1 0 0.597364 -1.390273 1.122505 10 6 0 -0.953722 -0.504118 -0.027247 11 1 0 -0.606786 -0.441105 -1.057586 12 6 0 -1.808075 -1.732592 0.185526 13 1 0 -2.144480 -1.794893 1.220959 14 1 0 -1.225361 -2.623593 -0.046324 15 1 0 -2.676054 -1.703605 -0.470173 16 8 0 1.913351 0.037633 -0.719163 17 8 0 2.463847 -1.264531 -0.460034 18 1 0 3.388737 -1.087705 -0.657220 19 8 0 -1.782516 0.688004 0.192749 20 8 0 -2.598370 0.890217 -0.803840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089014 0.000000 3 H 1.762040 1.088482 0.000000 4 H 1.772232 1.088493 1.770199 0.000000 5 C 2.141814 1.515680 2.163341 2.149202 0.000000 6 H 2.518592 2.149764 3.061528 2.442425 1.093590 7 C 2.784469 2.565249 2.868030 3.492842 1.524083 8 H 2.631963 2.847903 3.284040 3.800874 2.147150 9 H 3.767825 3.474169 3.831471 4.269165 2.129568 10 C 3.403142 3.116982 2.853034 4.128451 2.566649 11 H 3.701694 3.123219 2.632705 3.987906 2.673128 12 C 4.786976 4.602636 4.350661 5.618191 3.880020 13 H 4.928691 4.964139 4.863879 6.015398 4.240869 14 H 5.401382 5.069744 4.896771 5.998078 4.086765 15 H 5.386150 5.196115 4.736884 6.210839 4.690547 16 O 3.283118 2.322936 2.565393 2.583306 1.427197 17 O 4.424669 3.603630 3.940794 3.863798 2.304657 18 H 4.847399 3.977240 4.392726 3.977332 2.838984 19 O 2.959253 3.018559 2.570017 4.077412 3.148881 20 O 3.904184 3.849790 3.080586 4.803408 4.172957 6 7 8 9 10 6 H 0.000000 7 C 2.135575 0.000000 8 H 2.446233 1.092603 0.000000 9 H 2.414542 1.089506 1.752598 0.000000 10 C 3.480277 1.514906 2.137486 2.124398 0.000000 11 H 3.704263 2.164386 3.025755 2.665276 1.089006 12 C 4.637507 2.531059 2.915173 2.604084 1.511404 13 H 4.833366 2.743334 2.723763 2.773287 2.154536 14 H 4.749106 2.828674 3.408780 2.491901 2.136897 15 H 5.550841 3.463819 3.829525 3.653775 2.145083 16 O 2.051159 2.433045 3.364739 2.676281 2.998725 17 O 2.480413 2.809219 3.761264 2.450307 3.527791 18 H 2.789057 3.641136 4.524475 3.324264 4.426555 19 O 4.056780 2.379087 2.455054 3.293556 1.468487 20 O 5.173803 3.540993 3.748488 4.373118 2.291754 11 12 13 14 15 11 H 0.000000 12 C 2.157861 0.000000 13 H 3.064150 1.090491 0.000000 14 H 2.483654 1.089584 1.771307 0.000000 15 H 2.494159 1.088196 1.775059 1.769332 0.000000 16 O 2.587433 4.219144 4.856771 4.169695 4.914931 17 O 3.234793 4.345705 4.933934 3.953286 5.158632 18 H 4.067257 5.304051 5.885929 4.901229 6.098853 19 O 2.054402 2.420742 2.711644 3.366638 2.637739 20 O 2.408987 2.912480 3.393471 3.847836 2.616348 16 17 18 19 20 16 O 0.000000 17 O 1.437298 0.000000 18 H 1.856606 0.962066 0.000000 19 O 3.861865 4.719123 5.533303 0.000000 20 O 4.592353 5.512458 6.307069 1.303724 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 0.443409 2.377185 1.088722 2 6 0 0.937125 1.951304 0.216471 3 1 0 0.246346 2.007702 -0.622837 4 1 0 1.819825 2.544659 -0.015017 5 6 0 1.333239 0.517596 0.507779 6 1 0 2.105467 0.494741 1.281782 7 6 0 0.191962 -0.392258 0.946505 8 1 0 -0.198586 -0.041342 1.904687 9 1 0 0.601710 -1.387203 1.117424 10 6 0 -0.952292 -0.514574 -0.038718 11 1 0 -0.600345 -0.445258 -1.066951 12 6 0 -1.794744 -1.752562 0.166228 13 1 0 -2.136196 -1.821069 1.199615 14 1 0 -1.201346 -2.636750 -0.064604 15 1 0 -2.659339 -1.731084 -0.494214 16 8 0 1.912665 0.059257 -0.713321 17 8 0 2.475487 -1.237667 -0.454391 18 1 0 3.399527 -1.050558 -0.645987 19 8 0 -1.794878 0.668143 0.179644 20 8 0 -2.607301 0.864259 -0.820958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3442418 1.0487270 0.8425183 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.9939368233 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.9818444687 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002487 0.000653 -0.003689 Ang= -0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865917746 A.U. after 16 cycles NFock= 16 Conv=0.78D-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 -0.000069107 0.000357541 -0.000326167 2 6 0.000085812 0.000867397 0.001206229 3 1 0.000316046 0.000188142 -0.000001105 4 1 -0.000148642 0.000234096 -0.000098171 5 6 0.000178714 0.001319992 -0.002936833 6 1 0.000386308 0.000293630 0.000180271 7 6 0.000667216 -0.001072740 0.000870479 8 1 0.000005587 -0.000218391 0.000032460 9 1 -0.000165140 0.000211489 0.000308881 10 6 -0.001218725 0.002464375 0.002218769 11 1 0.000109612 -0.000073943 -0.000105817 12 6 -0.000150249 -0.000560976 -0.000511159 13 1 0.000003194 -0.000063590 0.000034486 14 1 -0.000173959 -0.000018053 0.000050467 15 1 -0.000110231 -0.000294964 0.000060912 16 8 0.000351087 -0.005569583 0.004160147 17 8 0.000919060 0.005453925 -0.003669191 18 1 0.000154314 -0.002244562 0.000654614 19 8 -0.002622101 -0.002236930 -0.005637604 20 8 0.001481202 0.000963145 0.003508332 ------------------------------------------------------------------- Cartesian Forces: Max 0.005637604 RMS 0.001761855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006093649 RMS 0.001144136 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= -1.84D-03 DEPred=-1.89D-03 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3813D-01 Trust test= 9.70D-01 RLast= 1.46D-01 DXMaxT set to 4.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00397 0.00399 0.00460 0.00472 Eigenvalues --- 0.00594 0.01174 0.03293 0.03951 0.03979 Eigenvalues --- 0.04783 0.04869 0.05058 0.05585 0.05672 Eigenvalues --- 0.05748 0.05823 0.07714 0.07771 0.08729 Eigenvalues --- 0.12489 0.15669 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16156 0.16628 0.16960 Eigenvalues --- 0.19143 0.19585 0.22152 0.23895 0.25060 Eigenvalues --- 0.28934 0.29612 0.29883 0.31119 0.33758 Eigenvalues --- 0.33867 0.34080 0.34162 0.34226 0.34232 Eigenvalues --- 0.34254 0.34325 0.34401 0.34413 0.35237 Eigenvalues --- 0.36987 0.40905 0.52543 0.58601 RFO step: Lambda=-6.13717317D-04 EMin= 2.69520181D-03 Quartic linear search produced a step of -0.02448. Iteration 1 RMS(Cart)= 0.03518032 RMS(Int)= 0.00041659 Iteration 2 RMS(Cart)= 0.00067058 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 -0.00009 0.00028 -0.00235 -0.00207 2.05587 R2 2.05693 -0.00019 0.00023 -0.00228 -0.00205 2.05488 R3 2.05695 0.00003 0.00029 -0.00212 -0.00183 2.05512 R4 2.86422 0.00136 0.00056 0.00025 0.00081 2.86503 R5 2.06659 0.00039 0.00026 -0.00081 -0.00055 2.06603 R6 2.88010 0.00241 0.00062 0.00343 0.00406 2.88416 R7 2.69701 0.00036 0.00056 -0.00337 -0.00281 2.69420 R8 2.06472 -0.00005 0.00027 -0.00221 -0.00194 2.06279 R9 2.05887 -0.00021 0.00026 -0.00255 -0.00229 2.05658 R10 2.86276 0.00227 0.00059 0.00296 0.00356 2.86631 R11 2.05792 0.00013 0.00020 -0.00117 -0.00097 2.05696 R12 2.85614 0.00095 0.00054 -0.00103 -0.00049 2.85565 R13 2.77504 -0.00071 0.00067 -0.00710 -0.00643 2.76861 R14 2.06073 0.00003 0.00028 -0.00199 -0.00172 2.05901 R15 2.05902 -0.00009 0.00028 -0.00240 -0.00212 2.05689 R16 2.05639 0.00004 0.00027 -0.00194 -0.00167 2.05472 R17 2.71610 -0.00304 0.00117 -0.01689 -0.01573 2.70037 R18 1.81804 -0.00040 0.00055 -0.00487 -0.00432 1.81372 R19 2.46368 -0.00346 0.00084 -0.01183 -0.01099 2.45270 A1 1.88559 -0.00029 -0.00006 -0.00064 -0.00069 1.88490 A2 1.90160 -0.00036 -0.00011 -0.00054 -0.00066 1.90095 A3 1.91183 0.00065 0.00005 0.00430 0.00435 1.91618 A4 1.89907 -0.00032 -0.00010 -0.00260 -0.00270 1.89638 A5 1.94235 0.00006 0.00018 -0.00143 -0.00125 1.94110 A6 1.92258 0.00024 0.00003 0.00084 0.00087 1.92345 A7 1.91808 -0.00052 -0.00015 -0.00681 -0.00695 1.91112 A8 2.00901 0.00036 0.00030 0.00221 0.00247 2.01148 A9 1.81877 0.00034 -0.00001 0.00671 0.00667 1.82543 A10 1.88869 -0.00005 -0.00007 -0.00309 -0.00316 1.88552 A11 1.88826 -0.00026 -0.00015 -0.00402 -0.00415 1.88411 A12 1.93755 0.00008 0.00006 0.00481 0.00483 1.94239 A13 1.90538 -0.00027 -0.00005 0.00184 0.00178 1.90716 A14 1.88463 -0.00069 -0.00014 -0.00297 -0.00310 1.88153 A15 2.01153 0.00180 0.00036 0.00662 0.00697 2.01850 A16 1.86518 0.00012 -0.00014 -0.00334 -0.00348 1.86171 A17 1.90316 -0.00067 0.00002 -0.00191 -0.00190 1.90126 A18 1.88847 -0.00038 -0.00010 -0.00100 -0.00110 1.88737 A19 1.94423 -0.00022 0.00006 -0.00385 -0.00381 1.94042 A20 1.98119 -0.00036 0.00009 -0.00181 -0.00174 1.97945 A21 1.84591 0.00123 0.00005 0.01024 0.01030 1.85621 A22 1.93940 0.00009 -0.00007 -0.00425 -0.00434 1.93506 A23 1.84894 -0.00013 -0.00011 0.00118 0.00107 1.85001 A24 1.89622 -0.00056 -0.00005 -0.00041 -0.00047 1.89576 A25 1.93316 -0.00005 0.00011 -0.00126 -0.00115 1.93201 A26 1.90964 0.00014 0.00007 0.00014 0.00021 1.90986 A27 1.92240 0.00043 0.00008 0.00229 0.00237 1.92477 A28 1.89685 -0.00011 -0.00008 -0.00063 -0.00071 1.89614 A29 1.90455 -0.00017 -0.00010 0.00007 -0.00004 1.90452 A30 1.89668 -0.00026 -0.00009 -0.00064 -0.00073 1.89594 A31 1.86986 0.00609 0.00023 0.02194 0.02217 1.89203 A32 1.73629 0.00420 0.00009 0.02476 0.02485 1.76114 A33 1.94398 0.00458 0.00036 0.01510 0.01546 1.95944 D1 -1.16180 -0.00011 0.00005 -0.01188 -0.01185 -1.17365 D2 0.97552 -0.00032 0.00005 -0.01971 -0.01967 0.95585 D3 3.10155 0.00024 0.00029 -0.00764 -0.00734 3.09422 D4 3.03747 -0.00020 -0.00003 -0.01298 -0.01301 3.02446 D5 -1.10839 -0.00041 -0.00003 -0.02081 -0.02084 -1.12923 D6 1.01764 0.00015 0.00022 -0.00874 -0.00851 1.00913 D7 0.92960 0.00000 -0.00004 -0.00933 -0.00938 0.92023 D8 3.06693 -0.00021 -0.00004 -0.01716 -0.01720 3.04972 D9 -1.09023 0.00035 0.00020 -0.00509 -0.00487 -1.09510 D10 -1.12601 0.00017 0.00035 -0.01258 -0.01223 -1.13824 D11 3.13546 0.00055 0.00061 -0.00799 -0.00738 3.12809 D12 1.02228 0.00037 0.00060 -0.00887 -0.00826 1.01402 D13 1.02700 -0.00030 0.00031 -0.02235 -0.02204 1.00496 D14 -0.99471 0.00009 0.00057 -0.01776 -0.01719 -1.01190 D15 -3.10790 -0.00009 0.00056 -0.01864 -0.01807 -3.12597 D16 3.09668 -0.00059 0.00011 -0.02635 -0.02625 3.07043 D17 1.07496 -0.00021 0.00037 -0.02176 -0.02139 1.05357 D18 -1.03823 -0.00039 0.00037 -0.02264 -0.02228 -1.06050 D19 3.00845 -0.00056 -0.00038 -0.01574 -0.01614 2.99232 D20 0.96782 -0.00003 -0.00013 -0.00946 -0.00960 0.95822 D21 -1.10211 0.00014 0.00001 -0.00602 -0.00599 -1.10809 D22 0.57337 -0.00005 -0.00005 -0.03602 -0.03608 0.53730 D23 2.77833 -0.00040 -0.00001 -0.04644 -0.04645 2.73188 D24 -1.42758 -0.00049 0.00002 -0.04127 -0.04124 -1.46882 D25 2.72283 0.00036 0.00017 -0.03034 -0.03018 2.69265 D26 -1.35540 0.00001 0.00021 -0.04076 -0.04055 -1.39595 D27 0.72188 -0.00008 0.00024 -0.03558 -0.03535 0.68653 D28 -1.53772 -0.00007 -0.00004 -0.03586 -0.03590 -1.57362 D29 0.66723 -0.00042 0.00000 -0.04627 -0.04627 0.62096 D30 2.74451 -0.00051 0.00004 -0.04110 -0.04106 2.70345 D31 0.92482 0.00044 0.00000 0.00620 0.00619 0.93102 D32 -1.16590 0.00052 -0.00002 0.00767 0.00765 -1.15825 D33 3.03342 0.00049 0.00000 0.00697 0.00696 3.04038 D34 3.13232 -0.00007 0.00011 -0.00398 -0.00387 3.12845 D35 1.04160 0.00001 0.00009 -0.00251 -0.00242 1.03918 D36 -1.04227 -0.00002 0.00011 -0.00321 -0.00310 -1.04537 D37 -1.12338 -0.00051 -0.00009 -0.00520 -0.00529 -1.12867 D38 3.06908 -0.00043 -0.00011 -0.00373 -0.00384 3.06524 D39 0.98522 -0.00046 -0.00009 -0.00443 -0.00452 0.98069 D40 2.85124 0.00011 -0.00003 0.00112 0.00109 2.85232 D41 0.78568 -0.00017 -0.00008 0.00008 -0.00001 0.78567 D42 -1.29929 0.00009 0.00009 0.00464 0.00474 -1.29455 D43 -2.06772 0.00014 -0.00213 0.04433 0.04220 -2.02552 Item Value Threshold Converged? Maximum Force 0.006094 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.122607 0.001800 NO RMS Displacement 0.035084 0.001200 NO Predicted change in Energy=-3.138620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.482420 2.386542 1.050415 2 6 0 0.980753 1.942730 0.191194 3 1 0 0.305105 2.005537 -0.658504 4 1 0 1.876060 2.517922 -0.033042 5 6 0 1.345930 0.503297 0.496587 6 1 0 2.114679 0.478795 1.273584 7 6 0 0.187072 -0.380098 0.950500 8 1 0 -0.184729 -0.020840 1.911875 9 1 0 0.578784 -1.380940 1.121572 10 6 0 -0.975416 -0.487142 -0.017907 11 1 0 -0.638199 -0.395286 -1.048765 12 6 0 -1.799547 -1.739861 0.169339 13 1 0 -2.124438 -1.835843 1.204918 14 1 0 -1.199110 -2.610194 -0.089010 15 1 0 -2.673328 -1.716325 -0.477345 16 8 0 1.926128 0.016000 -0.711123 17 8 0 2.483351 -1.274737 -0.455252 18 1 0 3.415349 -1.103671 -0.607872 19 8 0 -1.829571 0.676505 0.232725 20 8 0 -2.662122 0.893902 -0.738958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087917 0.000000 3 H 1.759832 1.087397 0.000000 4 H 1.770134 1.087522 1.766817 0.000000 5 C 2.144525 1.516109 2.162008 2.149479 0.000000 6 H 2.520629 2.144869 3.055891 2.433567 1.093298 7 C 2.784154 2.569437 2.879945 3.495505 1.526229 8 H 2.642478 2.859143 3.309530 3.804585 2.149576 9 H 3.769385 3.474761 3.835596 4.268159 2.128254 10 C 3.394798 3.126435 2.874639 4.142650 2.575717 11 H 3.660725 3.102390 2.608847 3.979946 2.670642 12 C 4.796964 4.614328 4.375259 5.628478 3.877225 13 H 4.964687 4.994743 4.912354 6.040844 4.244616 14 H 5.393812 5.055634 4.887941 5.979747 4.063739 15 H 5.396879 5.214205 4.770339 6.230825 4.693580 16 O 3.287366 2.328132 2.566855 2.592665 1.425711 17 O 4.435732 3.609402 3.942875 3.864106 2.315411 18 H 4.851141 3.980745 4.398109 3.976905 2.843356 19 O 2.989673 3.082688 2.667856 4.146462 3.191148 20 O 3.913819 3.903301 3.169644 4.871433 4.212318 6 7 8 9 10 6 H 0.000000 7 C 2.134888 0.000000 8 H 2.438099 1.091579 0.000000 9 H 2.416752 1.088295 1.748543 0.000000 10 C 3.485637 1.516788 2.136979 2.124340 0.000000 11 H 3.706165 2.162952 3.018482 2.676364 1.088495 12 C 4.632813 2.530972 2.932422 2.586896 1.511145 13 H 4.830360 2.743538 2.748908 2.742497 2.152800 14 H 4.730720 2.824077 3.425969 2.477394 2.135988 15 H 5.550614 3.464986 3.843978 3.639403 2.145898 16 O 2.046654 2.437663 3.367075 2.669373 3.025336 17 O 2.489913 2.837149 3.780767 2.474880 3.574163 18 H 2.781334 3.657028 4.525727 3.333760 4.472916 19 O 4.084065 2.387145 2.451803 3.289879 1.465085 20 O 5.200045 3.548979 3.741810 4.374923 2.296122 11 12 13 14 15 11 H 0.000000 12 C 2.154156 0.000000 13 H 3.059934 1.089582 0.000000 14 H 2.478219 1.088462 1.769210 0.000000 15 H 2.492672 1.087312 1.773577 1.767237 0.000000 16 O 2.618956 4.211760 4.848466 4.129290 4.920427 17 O 3.296932 4.353122 4.929779 3.934221 5.175599 18 H 4.138531 5.310737 5.874651 4.881809 6.120814 19 O 2.051907 2.417384 2.709982 3.362051 2.634722 20 O 2.419556 2.916461 3.394005 3.852470 2.623328 16 17 18 19 20 16 O 0.000000 17 O 1.428975 0.000000 18 H 1.866040 0.959779 0.000000 19 O 3.928408 4.783508 5.602215 0.000000 20 O 4.671566 5.591008 6.398682 1.297910 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 0.429984 2.402477 1.029279 2 6 0 0.946718 1.963306 0.178586 3 1 0 0.280422 2.009282 -0.679532 4 1 0 1.834076 2.553552 -0.037995 5 6 0 1.334275 0.532411 0.496274 6 1 0 2.093838 0.526048 1.282611 7 6 0 0.186243 -0.369583 0.941028 8 1 0 -0.203694 -0.012100 1.895858 9 1 0 0.593985 -1.362190 1.122315 10 6 0 -0.962243 -0.502940 -0.040726 11 1 0 -0.614242 -0.410388 -1.067932 12 6 0 -1.765668 -1.769488 0.143453 13 1 0 -2.101329 -1.865916 1.175550 14 1 0 -1.146403 -2.630068 -0.102844 15 1 0 -2.631805 -1.765320 -0.513844 16 8 0 1.937885 0.049417 -0.701651 17 8 0 2.515339 -1.229564 -0.431982 18 1 0 3.445858 -1.042323 -0.574287 19 8 0 -1.840407 0.646229 0.193180 20 8 0 -2.664897 0.843258 -0.789656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3651037 1.0288308 0.8267430 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 500.6509132375 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 = 500.6388430730 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002842 0.000113 -0.004125 Ang= 0.57 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) = -497.866171580 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000292986 0.000115576 0.000472650 2 6 -0.000064977 -0.000443605 0.000144227 3 1 -0.000626598 0.000139964 -0.000807687 4 1 0.000394904 0.000452920 -0.000304206 5 6 0.000604968 -0.000307001 0.000378296 6 1 0.000405256 -0.000010374 0.000832666 7 6 0.000228693 0.000106624 -0.000060703 8 1 -0.000037177 0.000337646 0.000579084 9 1 0.000255044 -0.000611869 0.000225189 10 6 -0.000287474 0.000692361 -0.000209766 11 1 0.000145998 0.000060316 -0.000850999 12 6 -0.000115670 -0.000500529 -0.000235488 13 1 -0.000263028 -0.000152760 0.000644463 14 1 0.000269190 -0.000568177 -0.000122404 15 1 -0.000564164 -0.000070868 -0.000308674 16 8 0.000096740 -0.000940968 -0.000718765 17 8 -0.002748486 0.000571663 0.000250253 18 1 0.001945771 0.000605250 -0.000104246 19 8 0.001244918 0.000368529 0.001042744 20 8 -0.000590922 0.000155300 -0.000846633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748486 RMS 0.000644520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014337 RMS 0.000500373 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= -2.54D-04 DEPred=-3.14D-04 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 7.3684D-01 4.5945D-01 Trust test= 8.09D-01 RLast= 1.53D-01 DXMaxT set to 4.59D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00399 0.00403 0.00460 0.00468 Eigenvalues --- 0.00595 0.01180 0.03257 0.03977 0.04054 Eigenvalues --- 0.04763 0.04965 0.05040 0.05592 0.05669 Eigenvalues --- 0.05709 0.05816 0.07686 0.07800 0.08810 Eigenvalues --- 0.12563 0.15156 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16044 0.17057 0.17245 Eigenvalues --- 0.19292 0.19532 0.21795 0.24936 0.25886 Eigenvalues --- 0.29150 0.29554 0.29875 0.30526 0.33793 Eigenvalues --- 0.33886 0.34096 0.34175 0.34231 0.34253 Eigenvalues --- 0.34296 0.34342 0.34411 0.34596 0.36339 Eigenvalues --- 0.36959 0.40827 0.54166 0.59685 RFO step: Lambda=-1.07852395D-04 EMin= 2.64018215D-03 Quartic linear search produced a step of -0.14933. Iteration 1 RMS(Cart)= 0.02155809 RMS(Int)= 0.00069560 Iteration 2 RMS(Cart)= 0.00067354 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05587 0.00056 0.00031 0.00074 0.00105 2.05691 R2 2.05488 0.00103 0.00031 0.00188 0.00219 2.05707 R3 2.05512 0.00063 0.00027 0.00099 0.00126 2.05638 R4 2.86503 0.00049 -0.00012 0.00174 0.00162 2.86665 R5 2.06603 0.00088 0.00008 0.00204 0.00212 2.06816 R6 2.88416 -0.00015 -0.00061 0.00095 0.00035 2.88450 R7 2.69420 0.00012 0.00042 -0.00057 -0.00015 2.69405 R8 2.06279 0.00063 0.00029 0.00099 0.00128 2.06406 R9 2.05658 0.00069 0.00034 0.00100 0.00134 2.05792 R10 2.86631 0.00069 -0.00053 0.00318 0.00265 2.86897 R11 2.05696 0.00086 0.00014 0.00181 0.00195 2.05891 R12 2.85565 0.00144 0.00007 0.00394 0.00401 2.85966 R13 2.76861 0.00007 0.00096 -0.00180 -0.00084 2.76777 R14 2.05901 0.00070 0.00026 0.00122 0.00148 2.06049 R15 2.05689 0.00063 0.00032 0.00091 0.00123 2.05813 R16 2.05472 0.00064 0.00025 0.00106 0.00131 2.05603 R17 2.70037 -0.00135 0.00235 -0.00798 -0.00564 2.69474 R18 1.81372 0.00201 0.00065 0.00191 0.00255 1.81627 R19 2.45270 0.00104 0.00164 -0.00199 -0.00035 2.45235 A1 1.88490 0.00001 0.00010 -0.00064 -0.00054 1.88436 A2 1.90095 0.00002 0.00010 0.00032 0.00042 1.90137 A3 1.91618 -0.00021 -0.00065 0.00029 -0.00036 1.91582 A4 1.89638 -0.00019 0.00040 -0.00189 -0.00149 1.89489 A5 1.94110 0.00007 0.00019 -0.00025 -0.00006 1.94104 A6 1.92345 0.00030 -0.00013 0.00210 0.00197 1.92543 A7 1.91112 0.00033 0.00104 0.00122 0.00226 1.91338 A8 2.01148 -0.00065 -0.00037 -0.00386 -0.00423 2.00725 A9 1.82543 0.00011 -0.00100 0.00026 -0.00074 1.82470 A10 1.88552 0.00017 0.00047 0.00082 0.00130 1.88682 A11 1.88411 0.00015 0.00062 0.00312 0.00374 1.88785 A12 1.94239 -0.00006 -0.00072 -0.00112 -0.00185 1.94054 A13 1.90716 0.00013 -0.00027 -0.00203 -0.00231 1.90486 A14 1.88153 0.00052 0.00046 0.00278 0.00325 1.88477 A15 2.01850 -0.00134 -0.00104 -0.00327 -0.00432 2.01419 A16 1.86171 -0.00021 0.00052 -0.00038 0.00015 1.86185 A17 1.90126 0.00051 0.00028 -0.00032 -0.00005 1.90121 A18 1.88737 0.00046 0.00016 0.00352 0.00368 1.89106 A19 1.94042 0.00012 0.00057 -0.00083 -0.00025 1.94016 A20 1.97945 0.00040 0.00026 0.00164 0.00191 1.98135 A21 1.85621 -0.00090 -0.00154 -0.00136 -0.00291 1.85330 A22 1.93506 -0.00030 0.00065 -0.00162 -0.00097 1.93409 A23 1.85001 0.00000 -0.00016 -0.00126 -0.00142 1.84859 A24 1.89576 0.00065 0.00007 0.00338 0.00346 1.89922 A25 1.93201 0.00010 0.00017 0.00012 0.00029 1.93230 A26 1.90986 0.00011 -0.00003 0.00069 0.00066 1.91052 A27 1.92477 0.00012 -0.00035 0.00142 0.00106 1.92583 A28 1.89614 -0.00011 0.00011 -0.00084 -0.00073 1.89541 A29 1.90452 -0.00013 0.00001 -0.00079 -0.00078 1.90374 A30 1.89594 -0.00010 0.00011 -0.00066 -0.00055 1.89539 A31 1.89203 -0.00113 -0.00331 0.00336 0.00005 1.89208 A32 1.76114 -0.00035 -0.00371 0.00618 0.00247 1.76361 A33 1.95944 -0.00019 -0.00231 0.00441 0.00210 1.96154 D1 -1.17365 0.00009 0.00177 0.00004 0.00181 -1.17183 D2 0.95585 0.00010 0.00294 -0.00068 0.00226 0.95810 D3 3.09422 -0.00029 0.00110 -0.00426 -0.00316 3.09106 D4 3.02446 0.00017 0.00194 0.00081 0.00275 3.02721 D5 -1.12923 0.00018 0.00311 0.00008 0.00320 -1.12604 D6 1.00913 -0.00021 0.00127 -0.00349 -0.00222 1.00691 D7 0.92023 0.00017 0.00140 0.00195 0.00335 0.92358 D8 3.04972 0.00017 0.00257 0.00122 0.00379 3.05351 D9 -1.09510 -0.00022 0.00073 -0.00235 -0.00162 -1.09672 D10 -1.13824 -0.00008 0.00183 -0.01518 -0.01335 -1.15159 D11 3.12809 -0.00018 0.00110 -0.01517 -0.01407 3.11401 D12 1.01402 -0.00029 0.00123 -0.01964 -0.01841 0.99561 D13 1.00496 0.00002 0.00329 -0.01563 -0.01234 0.99262 D14 -1.01190 -0.00008 0.00257 -0.01562 -0.01305 -1.02496 D15 -3.12597 -0.00018 0.00270 -0.02009 -0.01739 3.13983 D16 3.07043 0.00027 0.00392 -0.01196 -0.00805 3.06238 D17 1.05357 0.00017 0.00319 -0.01196 -0.00876 1.04480 D18 -1.06050 0.00007 0.00333 -0.01642 -0.01310 -1.07360 D19 2.99232 0.00050 0.00241 0.00467 0.00709 2.99940 D20 0.95822 0.00000 0.00143 0.00173 0.00317 0.96139 D21 -1.10809 -0.00026 0.00089 -0.00055 0.00034 -1.10775 D22 0.53730 0.00010 0.00539 0.00482 0.01021 0.54751 D23 2.73188 0.00010 0.00694 0.00327 0.01021 2.74208 D24 -1.46882 0.00054 0.00616 0.00750 0.01365 -1.45517 D25 2.69265 -0.00029 0.00451 -0.00052 0.00399 2.69664 D26 -1.39595 -0.00029 0.00606 -0.00207 0.00399 -1.39197 D27 0.68653 0.00015 0.00528 0.00216 0.00743 0.69397 D28 -1.57362 -0.00003 0.00536 0.00076 0.00612 -1.56750 D29 0.62096 -0.00002 0.00691 -0.00080 0.00611 0.62708 D30 2.70345 0.00042 0.00613 0.00343 0.00956 2.71301 D31 0.93102 -0.00023 -0.00092 -0.00064 -0.00156 0.92945 D32 -1.15825 -0.00022 -0.00114 -0.00012 -0.00126 -1.15951 D33 3.04038 -0.00024 -0.00104 -0.00061 -0.00165 3.03873 D34 3.12845 0.00000 0.00058 -0.00177 -0.00120 3.12726 D35 1.03918 0.00001 0.00036 -0.00125 -0.00089 1.03829 D36 -1.04537 -0.00001 0.00046 -0.00174 -0.00128 -1.04665 D37 -1.12867 0.00022 0.00079 -0.00221 -0.00142 -1.13009 D38 3.06524 0.00022 0.00057 -0.00169 -0.00112 3.06413 D39 0.98069 0.00020 0.00068 -0.00218 -0.00151 0.97919 D40 2.85232 -0.00026 -0.00016 -0.00839 -0.00855 2.84377 D41 0.78567 0.00004 0.00000 -0.00617 -0.00617 0.77950 D42 -1.29455 0.00006 -0.00071 -0.00533 -0.00604 -1.30059 D43 -2.02552 0.00047 -0.00630 0.09678 0.09048 -1.93504 Item Value Threshold Converged? Maximum Force 0.002014 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.129847 0.001800 NO RMS Displacement 0.021566 0.001200 NO Predicted change in Energy=-6.255240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.467030 2.374583 1.041271 2 6 0 0.967931 1.933796 0.181286 3 1 0 0.287777 1.986711 -0.666973 4 1 0 1.855483 2.519729 -0.049129 5 6 0 1.349778 0.498492 0.489974 6 1 0 2.120447 0.482044 1.266862 7 6 0 0.197074 -0.391999 0.946305 8 1 0 -0.167264 -0.038634 1.913473 9 1 0 0.590206 -1.394642 1.107806 10 6 0 -0.973204 -0.486776 -0.016178 11 1 0 -0.641255 -0.392031 -1.049573 12 6 0 -1.807320 -1.735849 0.168322 13 1 0 -2.126508 -1.836631 1.206041 14 1 0 -1.215741 -2.610155 -0.099618 15 1 0 -2.686073 -1.701866 -0.472295 16 8 0 1.927690 0.013611 -0.719709 17 8 0 2.490393 -1.271924 -0.466294 18 1 0 3.429266 -1.079623 -0.539160 19 8 0 -1.812601 0.684690 0.245070 20 8 0 -2.643941 0.922765 -0.722549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088471 0.000000 3 H 1.760872 1.088556 0.000000 4 H 1.771395 1.088190 1.767355 0.000000 5 C 2.145434 1.516968 2.163601 2.152154 0.000000 6 H 2.523170 2.148105 3.059808 2.440123 1.094421 7 C 2.781344 2.566865 2.875614 3.495621 1.526413 8 H 2.643234 2.860003 3.311765 3.806381 2.148550 9 H 3.771824 3.475574 3.830777 4.273374 2.131343 10 C 3.373404 3.109046 2.851622 4.128151 2.573556 11 H 3.640615 3.084472 2.582228 3.963955 2.669728 12 C 4.778113 4.600922 4.352540 5.619018 3.881109 13 H 4.948527 4.984155 4.894374 6.034035 4.248543 14 H 5.383397 5.049239 4.869665 5.979187 4.073474 15 H 5.371255 5.195859 4.742076 6.215035 4.696342 16 O 3.287669 2.328098 2.566169 2.595288 1.425632 17 O 4.434384 3.607477 3.938337 3.867011 2.312969 18 H 4.817067 3.957007 4.391776 3.958820 2.806035 19 O 2.947269 3.048884 2.634135 4.112026 3.177308 20 O 3.859660 3.858072 3.119301 4.821681 4.195236 6 7 8 9 10 6 H 0.000000 7 C 2.136837 0.000000 8 H 2.433687 1.092256 0.000000 9 H 2.426702 1.089003 1.749748 0.000000 10 C 3.486472 1.518192 2.138673 2.128805 0.000000 11 H 3.709027 2.164792 3.021456 2.678807 1.089528 12 C 4.642542 2.535506 2.935281 2.597535 1.513266 13 H 4.839069 2.748356 2.751707 2.754187 2.155467 14 H 4.749644 2.830233 3.429950 2.489335 2.138813 15 H 5.558486 3.469973 3.847418 3.650358 2.149047 16 O 2.050135 2.436218 3.365295 2.666806 3.026637 17 O 2.493410 2.833552 3.774578 2.470538 3.579884 18 H 2.722779 3.623050 4.475946 3.297270 4.472887 19 O 4.068660 2.385327 2.452325 3.292631 1.464640 20 O 5.181832 3.547541 3.742569 4.379530 2.297200 11 12 13 14 15 11 H 0.000000 12 C 2.156113 0.000000 13 H 3.062783 1.090366 0.000000 14 H 2.480427 1.089113 1.769910 0.000000 15 H 2.496036 1.088003 1.774284 1.767980 0.000000 16 O 2.621609 4.218947 4.854734 4.141234 4.928578 17 O 3.304792 4.369017 4.942811 3.957366 5.194294 18 H 4.159621 5.324753 5.872428 4.910378 6.147278 19 O 2.051214 2.421762 2.716444 3.366163 2.640685 20 O 2.417930 2.926058 3.406092 3.861259 2.636871 16 17 18 19 20 16 O 0.000000 17 O 1.425993 0.000000 18 H 1.866142 0.961130 0.000000 19 O 3.920577 4.780182 5.586142 0.000000 20 O 4.661156 5.589608 6.397423 1.297726 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 0.392183 2.386401 1.031560 2 6 0 0.917526 1.956911 0.180489 3 1 0 0.250099 1.992185 -0.678726 4 1 0 1.794150 2.564035 -0.036511 5 6 0 1.329188 0.531726 0.497622 6 1 0 2.087358 0.535028 1.286879 7 6 0 0.191293 -0.386057 0.936720 8 1 0 -0.197150 -0.040501 1.897306 9 1 0 0.606075 -1.378614 1.106169 10 6 0 -0.960601 -0.510525 -0.044379 11 1 0 -0.614381 -0.408975 -1.072431 12 6 0 -1.766910 -1.779344 0.128648 13 1 0 -2.100297 -1.886613 1.161239 14 1 0 -1.149944 -2.639288 -0.128292 15 1 0 -2.635748 -1.767587 -0.526129 16 8 0 1.938243 0.059606 -0.701787 17 8 0 2.527929 -1.211512 -0.437241 18 1 0 3.462894 -0.996458 -0.495248 19 8 0 -1.832411 0.640439 0.201387 20 8 0 -2.653539 0.856983 -0.779912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3697748 1.0321526 0.8285260 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 500.9873798051 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 = 500.9752660476 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003384 0.000482 -0.001902 Ang= -0.45 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) = -497.866227811 A.U. after 15 cycles NFock= 15 Conv=0.62D-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 -0.000074897 0.000056697 0.000130081 2 6 0.000122359 -0.000027007 0.000076936 3 1 0.000002064 0.000034307 -0.000136406 4 1 0.000159643 0.000101043 -0.000096907 5 6 -0.000414580 0.000182377 0.000156764 6 1 0.000134225 0.000052828 0.000185596 7 6 -0.000283886 0.000136352 0.000215765 8 1 -0.000103803 0.000077713 0.000202919 9 1 0.000035225 -0.000120097 -0.000069992 10 6 0.000096895 -0.000081260 -0.000525292 11 1 0.000035035 -0.000135598 -0.000204013 12 6 0.000030026 0.000141152 0.000076329 13 1 -0.000088602 -0.000041123 0.000171217 14 1 0.000151175 -0.000105371 -0.000053531 15 1 -0.000147546 0.000075565 -0.000115442 16 8 0.000157901 -0.000263305 -0.000370807 17 8 -0.000752361 -0.000057454 -0.000091397 18 1 0.000921743 0.000045089 -0.000063562 19 8 0.000643526 -0.000018058 0.001536745 20 8 -0.000624141 -0.000053851 -0.001025002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536745 RMS 0.000341615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001153231 RMS 0.000219706 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.62D-05 DEPred=-6.26D-05 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 7.7270D-01 3.1477D-01 Trust test= 8.99D-01 RLast= 1.05D-01 DXMaxT set to 4.59D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00273 0.00372 0.00399 0.00460 0.00512 Eigenvalues --- 0.00596 0.01183 0.03386 0.03991 0.04068 Eigenvalues --- 0.04774 0.04979 0.05187 0.05589 0.05663 Eigenvalues --- 0.05706 0.05811 0.07702 0.07859 0.08781 Eigenvalues --- 0.12534 0.14870 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16087 0.16997 0.17224 Eigenvalues --- 0.19270 0.20024 0.22048 0.25658 0.26413 Eigenvalues --- 0.28939 0.29642 0.29849 0.31179 0.33753 Eigenvalues --- 0.33836 0.34074 0.34158 0.34225 0.34252 Eigenvalues --- 0.34262 0.34330 0.34407 0.34604 0.35048 Eigenvalues --- 0.36723 0.41434 0.52482 0.60165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68328699D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90087 0.09913 Iteration 1 RMS(Cart)= 0.00496471 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05691 0.00016 -0.00010 0.00062 0.00052 2.05743 R2 2.05707 0.00011 -0.00022 0.00072 0.00050 2.05757 R3 2.05638 0.00020 -0.00013 0.00076 0.00064 2.05702 R4 2.86665 0.00011 -0.00016 0.00053 0.00037 2.86703 R5 2.06816 0.00023 -0.00021 0.00097 0.00076 2.06891 R6 2.88450 0.00033 -0.00003 0.00085 0.00082 2.88532 R7 2.69405 0.00068 0.00001 0.00141 0.00143 2.69548 R8 2.06406 0.00024 -0.00013 0.00087 0.00074 2.06480 R9 2.05792 0.00011 -0.00013 0.00057 0.00044 2.05835 R10 2.86897 0.00002 -0.00026 0.00042 0.00016 2.86913 R11 2.05891 0.00019 -0.00019 0.00086 0.00067 2.05958 R12 2.85966 -0.00002 -0.00040 0.00068 0.00028 2.85994 R13 2.76777 0.00002 0.00008 -0.00005 0.00003 2.76780 R14 2.06049 0.00019 -0.00015 0.00078 0.00063 2.06113 R15 2.05813 0.00018 -0.00012 0.00071 0.00058 2.05871 R16 2.05603 0.00019 -0.00013 0.00073 0.00060 2.05663 R17 2.69474 0.00005 0.00056 -0.00079 -0.00023 2.69450 R18 1.81627 0.00091 -0.00025 0.00202 0.00177 1.81804 R19 2.45235 0.00115 0.00003 0.00169 0.00172 2.45407 A1 1.88436 0.00002 0.00005 0.00023 0.00029 1.88465 A2 1.90137 0.00002 -0.00004 0.00033 0.00028 1.90165 A3 1.91582 0.00000 0.00004 -0.00002 0.00002 1.91584 A4 1.89489 -0.00005 0.00015 -0.00083 -0.00068 1.89421 A5 1.94104 0.00003 0.00001 0.00008 0.00009 1.94113 A6 1.92543 -0.00001 -0.00020 0.00020 0.00000 1.92543 A7 1.91338 -0.00013 -0.00022 -0.00057 -0.00079 1.91259 A8 2.00725 0.00035 0.00042 0.00074 0.00116 2.00841 A9 1.82470 -0.00019 0.00007 -0.00084 -0.00077 1.82393 A10 1.88682 -0.00011 -0.00013 -0.00025 -0.00038 1.88644 A11 1.88785 0.00009 -0.00037 0.00104 0.00067 1.88852 A12 1.94054 -0.00001 0.00018 -0.00009 0.00010 1.94064 A13 1.90486 0.00001 0.00023 0.00068 0.00091 1.90577 A14 1.88477 -0.00010 -0.00032 -0.00067 -0.00100 1.88378 A15 2.01419 0.00019 0.00043 -0.00034 0.00008 2.01427 A16 1.86185 0.00005 -0.00001 0.00041 0.00040 1.86225 A17 1.90121 -0.00004 0.00000 0.00079 0.00079 1.90201 A18 1.89106 -0.00012 -0.00037 -0.00083 -0.00120 1.88986 A19 1.94016 0.00006 0.00003 0.00112 0.00115 1.94131 A20 1.98135 0.00005 -0.00019 -0.00001 -0.00020 1.98116 A21 1.85330 -0.00006 0.00029 -0.00163 -0.00134 1.85196 A22 1.93409 -0.00008 0.00010 -0.00052 -0.00042 1.93367 A23 1.84859 0.00015 0.00014 0.00172 0.00186 1.85045 A24 1.89922 -0.00012 -0.00034 -0.00064 -0.00099 1.89823 A25 1.93230 0.00009 -0.00003 0.00059 0.00056 1.93287 A26 1.91052 -0.00009 -0.00007 -0.00036 -0.00042 1.91009 A27 1.92583 -0.00009 -0.00011 -0.00042 -0.00052 1.92531 A28 1.89541 0.00002 0.00007 0.00009 0.00016 1.89558 A29 1.90374 0.00000 0.00008 -0.00014 -0.00006 1.90367 A30 1.89539 0.00008 0.00005 0.00024 0.00029 1.89568 A31 1.89208 0.00046 0.00000 0.00100 0.00100 1.89308 A32 1.76361 0.00025 -0.00025 0.00119 0.00095 1.76456 A33 1.96154 -0.00081 -0.00021 -0.00280 -0.00301 1.95853 D1 -1.17183 -0.00002 -0.00018 -0.00093 -0.00111 -1.17295 D2 0.95810 -0.00002 -0.00022 -0.00117 -0.00139 0.95671 D3 3.09106 0.00004 0.00031 -0.00144 -0.00113 3.08993 D4 3.02721 -0.00006 -0.00027 -0.00127 -0.00154 3.02567 D5 -1.12604 -0.00006 -0.00032 -0.00150 -0.00182 -1.12786 D6 1.00691 0.00000 0.00022 -0.00177 -0.00155 1.00536 D7 0.92358 0.00000 -0.00033 -0.00042 -0.00075 0.92283 D8 3.05351 0.00000 -0.00038 -0.00065 -0.00103 3.05248 D9 -1.09672 0.00006 0.00016 -0.00092 -0.00076 -1.09748 D10 -1.15159 -0.00001 0.00132 0.00230 0.00362 -1.14797 D11 3.11401 -0.00002 0.00139 0.00182 0.00321 3.11723 D12 0.99561 0.00008 0.00182 0.00363 0.00546 1.00107 D13 0.99262 -0.00002 0.00122 0.00188 0.00311 0.99573 D14 -1.02496 -0.00004 0.00129 0.00140 0.00270 -1.02226 D15 3.13983 0.00007 0.00172 0.00322 0.00494 -3.13842 D16 3.06238 0.00001 0.00080 0.00295 0.00375 3.06613 D17 1.04480 -0.00001 0.00087 0.00247 0.00334 1.04814 D18 -1.07360 0.00010 0.00130 0.00428 0.00558 -1.06802 D19 2.99940 -0.00019 -0.00070 -0.00056 -0.00127 2.99814 D20 0.96139 0.00002 -0.00031 0.00003 -0.00028 0.96111 D21 -1.10775 0.00011 -0.00003 -0.00026 -0.00029 -1.10804 D22 0.54751 -0.00004 -0.00101 -0.00571 -0.00672 0.54079 D23 2.74208 -0.00006 -0.00101 -0.00550 -0.00651 2.73557 D24 -1.45517 -0.00022 -0.00135 -0.00738 -0.00873 -1.46390 D25 2.69664 0.00007 -0.00040 -0.00443 -0.00483 2.69182 D26 -1.39197 0.00006 -0.00040 -0.00422 -0.00462 -1.39658 D27 0.69397 -0.00010 -0.00074 -0.00610 -0.00684 0.68712 D28 -1.56750 0.00005 -0.00061 -0.00397 -0.00458 -1.57208 D29 0.62708 0.00004 -0.00061 -0.00377 -0.00437 0.62270 D30 2.71301 -0.00012 -0.00095 -0.00565 -0.00660 2.70641 D31 0.92945 -0.00005 0.00015 -0.00156 -0.00140 0.92805 D32 -1.15951 -0.00007 0.00012 -0.00181 -0.00168 -1.16120 D33 3.03873 -0.00006 0.00016 -0.00162 -0.00146 3.03728 D34 3.12726 0.00000 0.00012 -0.00048 -0.00036 3.12690 D35 1.03829 -0.00001 0.00009 -0.00073 -0.00064 1.03765 D36 -1.04665 0.00000 0.00013 -0.00054 -0.00041 -1.04706 D37 -1.13009 0.00007 0.00014 0.00093 0.00107 -1.12903 D38 3.06413 0.00005 0.00011 0.00067 0.00079 3.06491 D39 0.97919 0.00007 0.00015 0.00086 0.00101 0.98020 D40 2.84377 0.00006 0.00085 0.00011 0.00096 2.84473 D41 0.77950 -0.00006 0.00061 -0.00122 -0.00061 0.77890 D42 -1.30059 0.00001 0.00060 -0.00122 -0.00062 -1.30121 D43 -1.93504 -0.00004 -0.00897 0.01163 0.00266 -1.93238 Item Value Threshold Converged? Maximum Force 0.001153 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.012997 0.001800 NO RMS Displacement 0.004968 0.001200 NO Predicted change in Energy=-7.928765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.472526 2.378830 1.041563 2 6 0 0.972430 1.936170 0.181614 3 1 0 0.293039 1.991583 -0.667436 4 1 0 1.862361 2.519111 -0.048814 5 6 0 1.349186 0.499364 0.490537 6 1 0 2.120509 0.481140 1.267302 7 6 0 0.194313 -0.388249 0.948437 8 1 0 -0.171223 -0.032121 1.914581 9 1 0 0.586697 -1.391010 1.112555 10 6 0 -0.974219 -0.486028 -0.015997 11 1 0 -0.642056 -0.389394 -1.049520 12 6 0 -1.804590 -1.738061 0.166558 13 1 0 -2.124174 -1.841801 1.204215 14 1 0 -1.209782 -2.610111 -0.102838 15 1 0 -2.683371 -1.705392 -0.474630 16 8 0 1.924725 0.012714 -0.720458 17 8 0 2.485036 -1.274110 -0.468987 18 1 0 3.425388 -1.083941 -0.540720 19 8 0 -1.818079 0.681566 0.248289 20 8 0 -2.649548 0.916032 -0.721320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088744 0.000000 3 H 1.761492 1.088821 0.000000 4 H 1.772073 1.088528 1.767414 0.000000 5 C 2.145823 1.517166 2.164040 2.152586 0.000000 6 H 2.523496 2.148003 3.060114 2.439698 1.094822 7 C 2.782589 2.568347 2.878262 3.497090 1.526847 8 H 2.643721 2.860994 3.313266 3.807777 2.149889 9 H 3.772236 3.476430 3.833606 4.273773 2.131152 10 C 3.379189 3.113767 2.858124 4.132569 2.574061 11 H 3.643897 3.087152 2.586396 3.966474 2.669590 12 C 4.785361 4.605653 4.359568 5.622848 3.880378 13 H 4.958128 4.990765 4.903145 6.039875 4.249073 14 H 5.387889 5.050904 4.873687 5.979122 4.070534 15 H 5.379535 5.201588 4.750138 6.220243 4.696170 16 O 3.288176 2.328150 2.565372 2.595577 1.426387 17 O 4.435756 3.607930 3.938145 3.866884 2.314314 18 H 4.818070 3.957252 4.391642 3.958157 2.807304 19 O 2.959199 3.060298 2.647927 4.124377 3.181738 20 O 3.872322 3.869716 3.133453 4.835230 4.199058 6 7 8 9 10 6 H 0.000000 7 C 2.137228 0.000000 8 H 2.436071 1.092646 0.000000 9 H 2.425174 1.089234 1.750504 0.000000 10 C 3.487064 1.518276 2.139618 2.128164 0.000000 11 H 3.709078 2.165951 3.022452 2.680976 1.089880 12 C 4.641432 2.535535 2.938316 2.594920 1.513415 13 H 4.839149 2.748384 2.755644 2.749625 2.156254 14 H 4.745941 2.830783 3.434329 2.488117 2.138868 15 H 5.558103 3.470021 3.849552 3.648470 2.149044 16 O 2.051571 2.437275 3.367259 2.668463 3.024713 17 O 2.495693 2.835710 3.778841 2.473586 3.576691 18 H 2.724175 3.625110 4.480004 3.299359 4.470948 19 O 4.073210 2.384205 2.449084 3.290209 1.464658 20 O 5.186250 3.546376 3.740195 4.377079 2.295643 11 12 13 14 15 11 H 0.000000 12 C 2.156207 0.000000 13 H 3.063573 1.090701 0.000000 14 H 2.479940 1.089423 1.770537 0.000000 15 H 2.495860 1.088322 1.774776 1.768674 0.000000 16 O 2.618843 4.214238 4.851512 4.133497 4.924111 17 O 3.301279 4.361199 4.936263 3.945965 5.186373 18 H 4.157568 5.317968 5.866582 4.899565 6.140643 19 O 2.052875 2.421044 2.715671 3.365777 2.639870 20 O 2.416998 2.923438 3.404312 3.858643 2.633223 16 17 18 19 20 16 O 0.000000 17 O 1.425869 0.000000 18 H 1.867337 0.962066 0.000000 19 O 3.923572 4.780790 5.588694 0.000000 20 O 4.662613 5.587875 6.398230 1.298636 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 0.402721 2.393476 1.026230 2 6 0 0.926663 1.959252 0.176349 3 1 0 0.260248 1.996067 -0.683923 4 1 0 1.806753 2.561535 -0.041801 5 6 0 1.330920 0.532551 0.497116 6 1 0 2.089571 0.534755 1.286469 7 6 0 0.189190 -0.379555 0.939583 8 1 0 -0.200213 -0.028388 1.898188 9 1 0 0.601564 -1.372491 1.114093 10 6 0 -0.960784 -0.507482 -0.043453 11 1 0 -0.613946 -0.407014 -1.071776 12 6 0 -1.765306 -1.777490 0.130470 13 1 0 -2.099475 -1.884760 1.163162 14 1 0 -1.146433 -2.636691 -0.125679 15 1 0 -2.633933 -1.767219 -0.525141 16 8 0 1.937245 0.054811 -0.702348 17 8 0 2.522513 -1.217962 -0.436617 18 1 0 3.459342 -1.006621 -0.493705 19 8 0 -1.835259 0.641476 0.202334 20 8 0 -2.655786 0.853387 -0.781681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3671347 1.0317754 0.8282750 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 500.8437193539 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 = 500.8316103028 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001197 -0.000130 0.000585 Ang= 0.15 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) = -497.866235282 A.U. after 13 cycles NFock= 13 Conv=0.96D-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 0.000007701 -0.000002614 -0.000011000 2 6 -0.000023506 -0.000013793 0.000040353 3 1 0.000011198 -0.000016001 -0.000001617 4 1 -0.000019077 -0.000022596 -0.000007916 5 6 -0.000214291 0.000126942 0.000116548 6 1 0.000015088 -0.000013616 -0.000062558 7 6 0.000097450 -0.000121354 0.000061043 8 1 -0.000005594 0.000005326 -0.000087848 9 1 0.000048806 0.000024222 0.000022873 10 6 0.000040786 0.000000709 0.000020890 11 1 -0.000046486 0.000010488 0.000099692 12 6 0.000007385 -0.000024270 0.000013031 13 1 0.000010988 0.000010916 -0.000035174 14 1 0.000006314 0.000021765 0.000000752 15 1 0.000024335 0.000023767 0.000006678 16 8 0.000081426 -0.000100845 -0.000014352 17 8 0.000039588 0.000046675 -0.000043629 18 1 -0.000007805 -0.000047078 -0.000002151 19 8 0.000285333 -0.000068477 0.000228923 20 8 -0.000359639 0.000159834 -0.000344537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359639 RMS 0.000098183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515380 RMS 0.000070162 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.47D-06 DEPred=-7.93D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 7.7270D-01 7.1357D-02 Trust test= 9.42D-01 RLast= 2.38D-02 DXMaxT set to 4.59D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00273 0.00399 0.00404 0.00460 0.00512 Eigenvalues --- 0.00596 0.01184 0.03466 0.03998 0.04090 Eigenvalues --- 0.04760 0.05007 0.05351 0.05569 0.05662 Eigenvalues --- 0.05704 0.05812 0.07706 0.07856 0.08790 Eigenvalues --- 0.12536 0.14475 0.15975 0.16000 0.16000 Eigenvalues --- 0.16005 0.16038 0.16078 0.17005 0.17246 Eigenvalues --- 0.19311 0.20081 0.21695 0.25878 0.27597 Eigenvalues --- 0.29485 0.29795 0.30481 0.31424 0.33739 Eigenvalues --- 0.33953 0.34109 0.34130 0.34216 0.34243 Eigenvalues --- 0.34258 0.34327 0.34488 0.34779 0.35841 Eigenvalues --- 0.37372 0.40326 0.50386 0.57844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.74491764D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92696 0.06975 0.00329 Iteration 1 RMS(Cart)= 0.00141012 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05743 -0.00001 -0.00004 0.00006 0.00002 2.05744 R2 2.05757 -0.00001 -0.00004 0.00007 0.00003 2.05760 R3 2.05702 -0.00003 -0.00005 0.00004 -0.00001 2.05701 R4 2.86703 -0.00005 -0.00003 -0.00010 -0.00013 2.86689 R5 2.06891 -0.00003 -0.00006 0.00004 -0.00002 2.06889 R6 2.88532 -0.00011 -0.00006 -0.00023 -0.00029 2.88503 R7 2.69548 0.00013 -0.00010 0.00056 0.00046 2.69594 R8 2.06480 -0.00007 -0.00006 -0.00007 -0.00013 2.06467 R9 2.05835 0.00000 -0.00004 0.00008 0.00004 2.05839 R10 2.86913 0.00002 -0.00002 0.00007 0.00004 2.86917 R11 2.05958 -0.00011 -0.00006 -0.00017 -0.00022 2.05935 R12 2.85994 -0.00005 -0.00003 -0.00013 -0.00016 2.85978 R13 2.76780 0.00010 0.00000 0.00026 0.00026 2.76806 R14 2.06113 -0.00004 -0.00005 0.00001 -0.00004 2.06109 R15 2.05871 -0.00001 -0.00005 0.00007 0.00002 2.05873 R16 2.05663 -0.00002 -0.00005 0.00004 0.00000 2.05663 R17 2.69450 0.00000 0.00004 -0.00002 0.00001 2.69451 R18 1.81804 -0.00002 -0.00014 0.00029 0.00015 1.81819 R19 2.45407 0.00052 -0.00012 0.00108 0.00096 2.45503 A1 1.88465 0.00001 -0.00002 0.00014 0.00012 1.88477 A2 1.90165 0.00000 -0.00002 0.00015 0.00012 1.90178 A3 1.91584 0.00001 0.00000 0.00010 0.00010 1.91594 A4 1.89421 0.00001 0.00005 -0.00017 -0.00011 1.89409 A5 1.94113 -0.00002 -0.00001 -0.00016 -0.00016 1.94097 A6 1.92543 -0.00001 -0.00001 -0.00005 -0.00006 1.92537 A7 1.91259 0.00002 0.00005 0.00014 0.00019 1.91278 A8 2.00841 -0.00006 -0.00007 -0.00003 -0.00010 2.00831 A9 1.82393 0.00004 0.00006 -0.00004 0.00002 1.82395 A10 1.88644 0.00003 0.00002 0.00024 0.00027 1.88671 A11 1.88852 -0.00004 -0.00006 -0.00035 -0.00041 1.88811 A12 1.94064 0.00001 0.00000 -0.00001 -0.00001 1.94063 A13 1.90577 0.00005 -0.00006 -0.00005 -0.00011 1.90566 A14 1.88378 0.00001 0.00006 0.00007 0.00013 1.88390 A15 2.01427 -0.00015 0.00001 -0.00073 -0.00073 2.01354 A16 1.86225 -0.00001 -0.00003 0.00037 0.00034 1.86258 A17 1.90201 0.00001 -0.00006 -0.00032 -0.00038 1.90162 A18 1.88986 0.00010 0.00008 0.00077 0.00085 1.89071 A19 1.94131 0.00000 -0.00008 0.00008 -0.00001 1.94130 A20 1.98116 -0.00001 0.00001 0.00006 0.00007 1.98123 A21 1.85196 0.00002 0.00011 0.00003 0.00014 1.85210 A22 1.93367 0.00000 0.00003 -0.00018 -0.00014 1.93352 A23 1.85045 -0.00003 -0.00013 -0.00015 -0.00028 1.85017 A24 1.89823 0.00003 0.00006 0.00015 0.00021 1.89844 A25 1.93287 0.00000 -0.00004 0.00012 0.00008 1.93294 A26 1.91009 -0.00002 0.00003 -0.00018 -0.00015 1.90995 A27 1.92531 -0.00003 0.00003 -0.00030 -0.00027 1.92504 A28 1.89558 0.00001 -0.00001 0.00014 0.00013 1.89570 A29 1.90367 0.00001 0.00001 0.00006 0.00007 1.90374 A30 1.89568 0.00002 -0.00002 0.00017 0.00015 1.89584 A31 1.89308 0.00013 -0.00007 0.00060 0.00053 1.89361 A32 1.76456 0.00008 -0.00008 0.00054 0.00047 1.76502 A33 1.95853 0.00021 0.00021 0.00017 0.00039 1.95892 D1 -1.17295 -0.00001 0.00008 -0.00003 0.00005 -1.17290 D2 0.95671 0.00001 0.00009 0.00038 0.00048 0.95719 D3 3.08993 0.00001 0.00009 0.00033 0.00042 3.09035 D4 3.02567 -0.00002 0.00010 -0.00017 -0.00006 3.02561 D5 -1.12786 0.00000 0.00012 0.00024 0.00037 -1.12749 D6 1.00536 0.00000 0.00012 0.00019 0.00031 1.00567 D7 0.92283 0.00000 0.00004 0.00018 0.00023 0.92306 D8 3.05248 0.00002 0.00006 0.00059 0.00066 3.05314 D9 -1.09748 0.00002 0.00006 0.00054 0.00060 -1.09688 D10 -1.14797 0.00002 -0.00022 -0.00039 -0.00061 -1.14858 D11 3.11723 0.00000 -0.00019 -0.00083 -0.00102 3.11621 D12 1.00107 -0.00004 -0.00034 -0.00139 -0.00172 0.99935 D13 0.99573 0.00003 -0.00019 -0.00003 -0.00022 0.99551 D14 -1.02226 0.00002 -0.00015 -0.00048 -0.00063 -1.02289 D15 -3.13842 -0.00003 -0.00030 -0.00103 -0.00134 -3.13975 D16 3.06613 0.00001 -0.00025 -0.00031 -0.00056 3.06557 D17 1.04814 -0.00001 -0.00021 -0.00075 -0.00097 1.04717 D18 -1.06802 -0.00005 -0.00036 -0.00131 -0.00168 -1.06969 D19 2.99814 0.00003 0.00007 0.00047 0.00054 2.99868 D20 0.96111 0.00001 0.00001 0.00049 0.00050 0.96160 D21 -1.10804 -0.00002 0.00002 0.00041 0.00043 -1.10761 D22 0.54079 0.00001 0.00046 0.00062 0.00107 0.54186 D23 2.73557 0.00000 0.00044 0.00049 0.00093 2.73651 D24 -1.46390 0.00004 0.00059 0.00074 0.00133 -1.46257 D25 2.69182 -0.00003 0.00034 -0.00023 0.00011 2.69192 D26 -1.39658 -0.00004 0.00032 -0.00036 -0.00003 -1.39662 D27 0.68712 0.00000 0.00048 -0.00012 0.00036 0.68748 D28 -1.57208 0.00001 0.00031 0.00044 0.00076 -1.57132 D29 0.62270 0.00001 0.00030 0.00032 0.00062 0.62332 D30 2.70641 0.00004 0.00045 0.00056 0.00101 2.70743 D31 0.92805 0.00002 0.00011 0.00005 0.00016 0.92821 D32 -1.16120 0.00001 0.00013 -0.00008 0.00005 -1.16115 D33 3.03728 0.00002 0.00011 0.00000 0.00012 3.03739 D34 3.12690 0.00001 0.00003 0.00006 0.00009 3.12698 D35 1.03765 0.00000 0.00005 -0.00007 -0.00002 1.03763 D36 -1.04706 0.00001 0.00003 0.00001 0.00005 -1.04702 D37 -1.12903 -0.00002 -0.00007 -0.00013 -0.00021 -1.12923 D38 3.06491 -0.00002 -0.00005 -0.00026 -0.00032 3.06459 D39 0.98020 -0.00002 -0.00007 -0.00018 -0.00025 0.97995 D40 2.84473 -0.00001 -0.00004 -0.00011 -0.00015 2.84459 D41 0.77890 0.00000 0.00006 -0.00014 -0.00007 0.77882 D42 -1.30121 0.00000 0.00007 0.00007 0.00014 -1.30107 D43 -1.93238 -0.00002 -0.00049 -0.00419 -0.00469 -1.93707 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.005330 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-7.843243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.470595 2.378352 1.040914 2 6 0 0.970902 1.935453 0.181312 3 1 0 0.291532 1.989499 -0.667863 4 1 0 1.860320 2.518938 -0.049697 5 6 0 1.348940 0.499266 0.491205 6 1 0 2.120249 0.482062 1.267991 7 6 0 0.194775 -0.389035 0.949048 8 1 0 -0.171020 -0.032984 1.915045 9 1 0 0.587665 -1.391652 1.112974 10 6 0 -0.973739 -0.485907 -0.015537 11 1 0 -0.641442 -0.389279 -1.048892 12 6 0 -1.804801 -1.737458 0.166465 13 1 0 -2.124739 -1.841366 1.203973 14 1 0 -1.210311 -2.609669 -0.103156 15 1 0 -2.683335 -1.703853 -0.475008 16 8 0 1.925525 0.012368 -0.719476 17 8 0 2.486584 -1.274116 -0.467905 18 1 0 3.426856 -1.084660 -0.543540 19 8 0 -1.816937 0.682388 0.248534 20 8 0 -2.648447 0.917943 -0.721455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088753 0.000000 3 H 1.761587 1.088836 0.000000 4 H 1.772155 1.088524 1.767351 0.000000 5 C 2.145841 1.517095 2.163872 2.152478 0.000000 6 H 2.523655 2.148071 3.060082 2.439821 1.094811 7 C 2.782615 2.568080 2.877706 3.496833 1.526694 8 H 2.643920 2.860867 3.312975 3.807737 2.149625 9 H 3.772510 3.476275 3.832918 4.273660 2.131128 10 C 3.377302 3.111810 2.855534 4.130635 2.573361 11 H 3.641936 3.085034 2.583449 3.964206 2.668900 12 C 4.783511 4.603805 4.356710 5.621098 3.880009 13 H 4.956649 4.989308 4.900782 6.038596 4.248887 14 H 5.386529 5.049430 4.871014 5.977813 4.070443 15 H 5.376774 5.198919 4.746355 6.217528 4.695375 16 O 3.288415 2.328300 2.565471 2.595332 1.426628 17 O 4.436358 3.608339 3.938201 3.867088 2.314954 18 H 4.821040 3.959571 4.392740 3.960282 2.810205 19 O 2.955835 3.057243 2.644610 4.121174 3.180440 20 O 3.868742 3.866524 3.129630 4.831503 4.198206 6 7 8 9 10 6 H 0.000000 7 C 2.137284 0.000000 8 H 2.435952 1.092579 0.000000 9 H 2.425623 1.089254 1.750686 0.000000 10 C 3.486713 1.518300 2.139309 2.128825 0.000000 11 H 3.708654 2.165877 3.022112 2.681254 1.089761 12 C 4.641728 2.535544 2.938027 2.596027 1.513330 13 H 4.839663 2.748527 2.755519 2.750938 2.156218 14 H 4.746733 2.830656 3.434030 2.489027 2.138693 15 H 5.557939 3.469900 3.849141 3.649466 2.148773 16 O 2.051477 2.437333 3.367233 2.668148 3.024820 17 O 2.496337 2.836109 3.779116 2.473638 3.577674 18 H 2.728275 3.627404 4.482786 3.301406 4.472418 19 O 4.071959 2.384461 2.449093 3.291050 1.464797 20 O 5.185397 3.547208 3.740727 4.378559 2.296467 11 12 13 14 15 11 H 0.000000 12 C 2.155941 0.000000 13 H 3.063352 1.090680 0.000000 14 H 2.479548 1.089433 1.770608 0.000000 15 H 2.495351 1.088320 1.774801 1.768778 0.000000 16 O 2.618999 4.214512 4.851868 4.133811 4.924101 17 O 3.302277 4.362694 4.937738 3.947630 5.187754 18 H 4.158123 5.319820 5.869124 4.901317 6.141867 19 O 2.052699 2.421268 2.716053 3.365906 2.639755 20 O 2.417460 2.924259 3.405191 3.859349 2.633584 16 17 18 19 20 16 O 0.000000 17 O 1.425875 0.000000 18 H 1.867731 0.962146 0.000000 19 O 3.923262 4.781369 5.589919 0.000000 20 O 4.662755 5.589093 6.399326 1.299143 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 0.398573 2.392693 1.026166 2 6 0 0.923213 1.959004 0.176431 3 1 0 0.256766 1.994250 -0.683899 4 1 0 1.802281 2.562621 -0.042132 5 6 0 1.329905 0.533159 0.497595 6 1 0 2.088570 0.536688 1.286914 7 6 0 0.189674 -0.380723 0.939735 8 1 0 -0.200205 -0.030336 1.898354 9 1 0 0.603373 -1.373238 1.113640 10 6 0 -0.960263 -0.508290 -0.043427 11 1 0 -0.613447 -0.407136 -1.071564 12 6 0 -1.764432 -1.778559 0.129482 13 1 0 -2.098791 -1.886686 1.162000 14 1 0 -1.145188 -2.637323 -0.127278 15 1 0 -2.632884 -1.767795 -0.526351 16 8 0 1.937584 0.056165 -0.701768 17 8 0 2.524645 -1.215878 -0.436469 18 1 0 3.461298 -1.004479 -0.497438 19 8 0 -1.835009 0.640573 0.202667 20 8 0 -2.655836 0.853291 -0.781593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3675067 1.0317809 0.8283094 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 500.8415431189 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 = 500.8294332917 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000200 0.000054 -0.000341 Ang= -0.05 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) = -497.866235833 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 0.000013050 -0.000010449 -0.000022995 2 6 0.000016703 0.000002099 -0.000019622 3 1 0.000019810 0.000004282 0.000019807 4 1 -0.000015461 -0.000014652 0.000006924 5 6 0.000009080 0.000008694 0.000088321 6 1 -0.000002887 -0.000004883 -0.000041120 7 6 0.000027174 -0.000012204 -0.000001104 8 1 0.000004335 -0.000006141 -0.000024199 9 1 -0.000015014 0.000025493 -0.000004232 10 6 -0.000028268 -0.000015037 -0.000013206 11 1 -0.000004792 0.000003584 0.000025858 12 6 -0.000016608 -0.000010676 -0.000001568 13 1 0.000007211 0.000002995 -0.000025800 14 1 -0.000011535 0.000019475 0.000005947 15 1 0.000014704 -0.000006429 0.000011245 16 8 0.000041867 -0.000005730 -0.000050902 17 8 0.000046733 0.000024223 0.000030628 18 1 -0.000115775 0.000019451 0.000014532 19 8 -0.000003745 -0.000016341 -0.000004019 20 8 0.000013419 -0.000007753 0.000005504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115775 RMS 0.000026296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144947 RMS 0.000026320 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= -5.51D-07 DEPred=-7.84D-07 R= 7.03D-01 Trust test= 7.03D-01 RLast= 6.73D-03 DXMaxT set to 4.59D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00274 0.00399 0.00422 0.00460 0.00516 Eigenvalues --- 0.00596 0.01173 0.03522 0.03957 0.04011 Eigenvalues --- 0.04720 0.05060 0.05335 0.05559 0.05665 Eigenvalues --- 0.05713 0.05814 0.07709 0.07843 0.08792 Eigenvalues --- 0.12400 0.15346 0.15908 0.16000 0.16003 Eigenvalues --- 0.16007 0.16039 0.16104 0.17055 0.17255 Eigenvalues --- 0.19300 0.19895 0.23648 0.25850 0.27661 Eigenvalues --- 0.29442 0.29740 0.31313 0.31788 0.33715 Eigenvalues --- 0.33949 0.33997 0.34109 0.34195 0.34243 Eigenvalues --- 0.34287 0.34312 0.34469 0.34844 0.35502 Eigenvalues --- 0.36633 0.42050 0.52901 0.54370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.17964765D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80196 0.18962 0.00826 0.00016 Iteration 1 RMS(Cart)= 0.00101249 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05744 -0.00003 -0.00001 -0.00005 -0.00006 2.05739 R2 2.05760 -0.00003 -0.00001 -0.00005 -0.00006 2.05755 R3 2.05701 -0.00002 0.00000 -0.00004 -0.00005 2.05696 R4 2.86689 -0.00002 0.00002 -0.00009 -0.00007 2.86683 R5 2.06889 -0.00003 0.00000 -0.00007 -0.00007 2.06882 R6 2.88503 0.00002 0.00005 -0.00003 0.00002 2.88505 R7 2.69594 -0.00002 -0.00010 0.00015 0.00004 2.69598 R8 2.06467 -0.00003 0.00002 -0.00009 -0.00008 2.06460 R9 2.05839 -0.00003 -0.00001 -0.00005 -0.00006 2.05833 R10 2.86917 0.00002 -0.00001 0.00009 0.00008 2.86925 R11 2.05935 -0.00003 0.00004 -0.00013 -0.00009 2.05926 R12 2.85978 0.00000 0.00003 -0.00004 -0.00001 2.85977 R13 2.76806 -0.00002 -0.00005 0.00004 -0.00001 2.76805 R14 2.06109 -0.00003 0.00000 -0.00007 -0.00006 2.06102 R15 2.05873 -0.00002 -0.00001 -0.00004 -0.00005 2.05868 R16 2.05663 -0.00002 0.00000 -0.00004 -0.00004 2.05659 R17 2.69451 -0.00006 0.00000 -0.00014 -0.00014 2.69437 R18 1.81819 -0.00011 -0.00004 -0.00009 -0.00014 1.81805 R19 2.45503 -0.00002 -0.00020 0.00033 0.00013 2.45515 A1 1.88477 0.00000 -0.00003 0.00004 0.00002 1.88479 A2 1.90178 0.00000 -0.00003 0.00003 0.00000 1.90178 A3 1.91594 0.00000 -0.00002 0.00004 0.00002 1.91596 A4 1.89409 0.00000 0.00003 -0.00006 -0.00003 1.89406 A5 1.94097 0.00001 0.00003 0.00000 0.00004 1.94100 A6 1.92537 -0.00001 0.00001 -0.00006 -0.00005 1.92532 A7 1.91278 -0.00002 -0.00003 0.00007 0.00004 1.91283 A8 2.00831 0.00006 0.00001 0.00028 0.00029 2.00860 A9 1.82395 -0.00001 0.00000 -0.00006 -0.00005 1.82389 A10 1.88671 -0.00001 -0.00005 0.00014 0.00009 1.88680 A11 1.88811 0.00000 0.00007 -0.00034 -0.00026 1.88785 A12 1.94063 -0.00003 0.00000 -0.00015 -0.00015 1.94048 A13 1.90566 -0.00001 0.00001 0.00002 0.00003 1.90569 A14 1.88390 -0.00002 -0.00002 -0.00009 -0.00011 1.88380 A15 2.01354 0.00006 0.00014 -0.00001 0.00013 2.01367 A16 1.86258 0.00001 -0.00007 0.00008 0.00001 1.86259 A17 1.90162 -0.00002 0.00007 -0.00013 -0.00007 1.90156 A18 1.89071 -0.00002 -0.00016 0.00015 -0.00001 1.89070 A19 1.94130 -0.00001 -0.00001 -0.00004 -0.00005 1.94125 A20 1.98123 0.00001 -0.00001 0.00007 0.00006 1.98129 A21 1.85210 0.00000 -0.00002 0.00008 0.00006 1.85216 A22 1.93352 0.00000 0.00003 -0.00007 -0.00004 1.93348 A23 1.85017 0.00000 0.00004 -0.00008 -0.00004 1.85013 A24 1.89844 -0.00001 -0.00003 0.00005 0.00001 1.89845 A25 1.93294 0.00000 -0.00002 0.00003 0.00001 1.93295 A26 1.90995 0.00000 0.00003 -0.00008 -0.00005 1.90990 A27 1.92504 0.00001 0.00006 -0.00004 0.00002 1.92506 A28 1.89570 0.00000 -0.00003 0.00003 0.00001 1.89571 A29 1.90374 0.00000 -0.00001 0.00002 0.00001 1.90375 A30 1.89584 0.00000 -0.00003 0.00004 0.00000 1.89584 A31 1.89361 -0.00014 -0.00011 -0.00023 -0.00034 1.89326 A32 1.76502 -0.00008 -0.00010 -0.00016 -0.00026 1.76477 A33 1.95892 -0.00002 -0.00005 0.00010 0.00005 1.95896 D1 -1.17290 -0.00001 0.00000 -0.00033 -0.00033 -1.17323 D2 0.95719 0.00001 -0.00008 0.00011 0.00003 0.95722 D3 3.09035 0.00000 -0.00007 0.00005 -0.00002 3.09033 D4 3.02561 -0.00001 0.00002 -0.00042 -0.00039 3.02522 D5 -1.12749 0.00001 -0.00006 0.00003 -0.00003 -1.12752 D6 1.00567 0.00000 -0.00005 -0.00003 -0.00008 1.00559 D7 0.92306 -0.00001 -0.00004 -0.00030 -0.00034 0.92271 D8 3.05314 0.00001 -0.00012 0.00014 0.00002 3.05316 D9 -1.09688 0.00000 -0.00011 0.00008 -0.00003 -1.09691 D10 -1.14858 -0.00001 0.00009 0.00012 0.00022 -1.14836 D11 3.11621 0.00000 0.00018 0.00007 0.00024 3.11645 D12 0.99935 0.00000 0.00030 -0.00005 0.00025 0.99959 D13 0.99551 0.00001 0.00002 0.00052 0.00054 0.99605 D14 -1.02289 0.00001 0.00010 0.00046 0.00057 -1.02232 D15 -3.13975 0.00002 0.00023 0.00035 0.00057 -3.13918 D16 3.06557 -0.00001 0.00008 0.00011 0.00019 3.06576 D17 1.04717 0.00000 0.00017 0.00006 0.00022 1.04739 D18 -1.06969 0.00000 0.00029 -0.00006 0.00023 -1.06947 D19 2.99868 -0.00002 -0.00010 0.00045 0.00036 2.99904 D20 0.96160 0.00001 -0.00010 0.00055 0.00045 0.96206 D21 -1.10761 0.00003 -0.00008 0.00067 0.00059 -1.10702 D22 0.54186 -0.00001 -0.00016 -0.00083 -0.00098 0.54088 D23 2.73651 -0.00001 -0.00013 -0.00091 -0.00104 2.73547 D24 -1.46257 -0.00001 -0.00019 -0.00076 -0.00095 -1.46352 D25 2.69192 0.00000 0.00002 -0.00092 -0.00090 2.69102 D26 -1.39662 0.00000 0.00005 -0.00100 -0.00095 -1.39757 D27 0.68748 0.00000 -0.00001 -0.00085 -0.00086 0.68662 D28 -1.57132 -0.00001 -0.00011 -0.00081 -0.00093 -1.57225 D29 0.62332 -0.00001 -0.00009 -0.00089 -0.00098 0.62234 D30 2.70743 -0.00001 -0.00015 -0.00074 -0.00089 2.70654 D31 0.92821 0.00000 -0.00002 0.00011 0.00010 0.92830 D32 -1.16115 0.00000 0.00001 0.00011 0.00011 -1.16104 D33 3.03739 0.00000 -0.00001 0.00013 0.00012 3.03752 D34 3.12698 0.00000 -0.00001 0.00005 0.00004 3.12702 D35 1.03763 0.00000 0.00001 0.00004 0.00005 1.03768 D36 -1.04702 0.00000 -0.00001 0.00007 0.00006 -1.04695 D37 -1.12923 0.00000 0.00003 -0.00006 -0.00003 -1.12926 D38 3.06459 0.00000 0.00006 -0.00007 -0.00001 3.06458 D39 0.97995 0.00000 0.00004 -0.00004 0.00000 0.97995 D40 2.84459 -0.00001 0.00002 -0.00017 -0.00015 2.84443 D41 0.77882 0.00000 0.00002 -0.00012 -0.00010 0.77872 D42 -1.30107 0.00000 -0.00002 -0.00002 -0.00004 -1.30110 D43 -1.93707 0.00002 0.00089 0.00205 0.00294 -1.93413 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004893 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-1.468845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.471560 2.378935 1.040666 2 6 0 0.971526 1.935756 0.181049 3 1 0 0.292118 1.990105 -0.668038 4 1 0 1.861182 2.518775 -0.050100 5 6 0 1.348956 0.499448 0.490954 6 1 0 2.120590 0.481905 1.267357 7 6 0 0.194721 -0.388664 0.949020 8 1 0 -0.170980 -0.032463 1.914952 9 1 0 0.587616 -1.391226 1.113068 10 6 0 -0.973977 -0.485721 -0.015391 11 1 0 -0.641920 -0.388360 -1.048704 12 6 0 -1.804273 -1.737858 0.166022 13 1 0 -2.124030 -1.842526 1.203474 14 1 0 -1.209265 -2.609520 -0.104129 15 1 0 -2.682872 -1.704457 -0.475337 16 8 0 1.925113 0.012279 -0.719848 17 8 0 2.485064 -1.274559 -0.468033 18 1 0 3.425473 -1.085092 -0.540951 19 8 0 -1.817832 0.681936 0.249365 20 8 0 -2.649600 0.917600 -0.720466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088722 0.000000 3 H 1.761550 1.088806 0.000000 4 H 1.772110 1.088498 1.767286 0.000000 5 C 2.145804 1.517060 2.163845 2.152393 0.000000 6 H 2.523769 2.148044 3.060021 2.439636 1.094773 7 C 2.782920 2.568294 2.878004 3.496932 1.526705 8 H 2.644252 2.861053 3.313167 3.807876 2.149629 9 H 3.772641 3.476327 3.833152 4.273527 2.131036 10 C 3.378031 3.112414 2.856337 4.131141 2.573512 11 H 3.641871 3.084966 2.583492 3.964109 2.668771 12 C 4.784601 4.604424 4.357547 5.621494 3.879945 13 H 4.958259 4.990314 4.901978 6.039396 4.249019 14 H 5.387060 5.049426 4.871211 5.977455 4.069926 15 H 5.377992 5.199675 4.747367 6.218114 4.695376 16 O 3.288356 2.328241 2.565376 2.595221 1.426651 17 O 4.436033 3.608078 3.937899 3.866947 2.314628 18 H 4.819398 3.958366 4.392141 3.959268 2.808473 19 O 2.957580 3.058963 2.646663 4.122960 3.181228 20 O 3.870236 3.868065 3.131568 4.833250 4.198909 6 7 8 9 10 6 H 0.000000 7 C 2.137335 0.000000 8 H 2.436236 1.092538 0.000000 9 H 2.425373 1.089224 1.750635 0.000000 10 C 3.486845 1.518343 2.139269 2.128834 0.000000 11 H 3.708499 2.165842 3.021870 2.681559 1.089714 12 C 4.641642 2.535624 2.938499 2.595801 1.513324 13 H 4.839820 2.748648 2.756253 2.750431 2.156194 14 H 4.746137 2.830636 3.434522 2.488893 2.138634 15 H 5.557914 3.469964 3.849500 3.649279 2.148765 16 O 2.051278 2.437239 3.367162 2.668015 3.024730 17 O 2.495914 2.835229 3.778358 2.472610 3.576607 18 H 2.725468 3.625298 4.480398 3.298928 4.471087 19 O 4.072774 2.384549 2.448809 3.290922 1.464790 20 O 5.186133 3.547347 3.740535 4.378594 2.296552 11 12 13 14 15 11 H 0.000000 12 C 2.155868 0.000000 13 H 3.063259 1.090645 0.000000 14 H 2.479447 1.089409 1.770565 0.000000 15 H 2.495265 1.088298 1.774760 1.768744 0.000000 16 O 2.618839 4.213795 4.851292 4.132465 4.923464 17 O 3.301600 4.360629 4.935612 3.944948 5.185791 18 H 4.157757 5.317533 5.866320 4.898519 6.140016 19 O 2.052629 2.421267 2.716062 3.365858 2.639765 20 O 2.417446 2.924362 3.405300 3.859406 2.633701 16 17 18 19 20 16 O 0.000000 17 O 1.425801 0.000000 18 H 1.867433 0.962073 0.000000 19 O 3.923959 4.780947 5.589207 0.000000 20 O 4.663433 5.588744 6.399181 1.299210 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 0.400102 2.393587 1.025305 2 6 0 0.924409 1.959329 0.175695 3 1 0 0.257981 1.994756 -0.684606 4 1 0 1.803826 2.562311 -0.043089 5 6 0 1.330279 0.533373 0.497241 6 1 0 2.089228 0.536660 1.286237 7 6 0 0.189814 -0.380057 0.939748 8 1 0 -0.199993 -0.029227 1.898189 9 1 0 0.603368 -1.372529 1.114048 10 6 0 -0.960253 -0.507899 -0.043292 11 1 0 -0.613609 -0.406318 -1.071394 12 6 0 -1.763819 -1.778586 0.129300 13 1 0 -2.098065 -1.887168 1.161771 14 1 0 -1.144158 -2.636938 -0.127728 15 1 0 -2.632284 -1.768070 -0.526483 16 8 0 1.937559 0.055718 -0.702088 17 8 0 2.523324 -1.216718 -0.436207 18 1 0 3.460102 -1.005437 -0.494442 19 8 0 -1.835513 0.640493 0.203133 20 8 0 -2.656505 0.853183 -0.781083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3672847 1.0318543 0.8282758 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 500.8394845770 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 = 500.8273745365 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000056 0.000061 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866235952 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 0.000002670 0.000000739 -0.000005724 2 6 -0.000003953 -0.000009518 0.000003839 3 1 -0.000001542 -0.000002552 0.000002790 4 1 -0.000003700 -0.000002689 0.000002955 5 6 -0.000016805 0.000010717 0.000023912 6 1 -0.000007127 0.000003485 0.000002208 7 6 0.000004809 0.000010772 -0.000000576 8 1 0.000000060 0.000003110 0.000000650 9 1 -0.000014853 0.000013591 0.000000464 10 6 -0.000021491 0.000001447 -0.000014685 11 1 0.000003298 0.000002653 -0.000005545 12 6 -0.000002492 -0.000001173 -0.000001781 13 1 0.000000674 0.000000773 -0.000004390 14 1 -0.000004034 0.000004614 0.000002463 15 1 0.000004267 -0.000003179 0.000002781 16 8 -0.000000048 -0.000014972 -0.000017556 17 8 0.000046678 0.000013212 -0.000010496 18 1 -0.000025059 -0.000019544 0.000002804 19 8 -0.000022179 0.000017138 -0.000034375 20 8 0.000060827 -0.000028625 0.000050259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060827 RMS 0.000016158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082652 RMS 0.000014189 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.19D-07 DEPred=-1.47D-07 R= 8.13D-01 Trust test= 8.13D-01 RLast= 4.43D-03 DXMaxT set to 4.59D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00274 0.00395 0.00430 0.00459 0.00522 Eigenvalues --- 0.00596 0.01232 0.03515 0.03943 0.04008 Eigenvalues --- 0.04738 0.05166 0.05326 0.05567 0.05663 Eigenvalues --- 0.05714 0.05814 0.07702 0.07866 0.08803 Eigenvalues --- 0.12480 0.15641 0.15920 0.15999 0.16002 Eigenvalues --- 0.16004 0.16104 0.16183 0.17151 0.17323 Eigenvalues --- 0.19215 0.20360 0.25143 0.25851 0.27766 Eigenvalues --- 0.29461 0.29929 0.31272 0.33303 0.33489 Eigenvalues --- 0.33781 0.33989 0.34119 0.34171 0.34246 Eigenvalues --- 0.34284 0.34329 0.34448 0.35023 0.35353 Eigenvalues --- 0.36466 0.43312 0.52354 0.59924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.94724067D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70756 0.23147 0.05203 0.00682 0.00212 Iteration 1 RMS(Cart)= 0.00025240 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 0.00000 0.00001 -0.00003 -0.00002 2.05737 R2 2.05755 0.00000 0.00001 -0.00002 -0.00001 2.05753 R3 2.05696 -0.00001 0.00001 -0.00003 -0.00002 2.05694 R4 2.86683 -0.00001 0.00002 -0.00005 -0.00003 2.86680 R5 2.06882 0.00000 0.00001 -0.00003 -0.00002 2.06880 R6 2.88505 -0.00002 0.00000 -0.00004 -0.00004 2.88502 R7 2.69598 0.00004 -0.00005 0.00011 0.00006 2.69604 R8 2.06460 0.00000 0.00002 -0.00003 -0.00001 2.06459 R9 2.05833 -0.00002 0.00001 -0.00005 -0.00005 2.05829 R10 2.86925 -0.00001 -0.00003 0.00001 -0.00002 2.86923 R11 2.05926 0.00001 0.00003 -0.00002 0.00001 2.05927 R12 2.85977 0.00000 0.00000 0.00000 0.00001 2.85977 R13 2.76805 -0.00003 -0.00001 -0.00006 -0.00007 2.76799 R14 2.06102 0.00000 0.00001 -0.00003 -0.00002 2.06100 R15 2.05868 -0.00001 0.00000 -0.00003 -0.00002 2.05866 R16 2.05659 -0.00001 0.00000 -0.00002 -0.00002 2.05657 R17 2.69437 0.00001 0.00005 -0.00006 0.00000 2.69437 R18 1.81805 -0.00003 0.00001 -0.00007 -0.00006 1.81799 R19 2.45515 -0.00008 -0.00011 -0.00001 -0.00011 2.45504 A1 1.88479 0.00000 -0.00001 0.00000 -0.00002 1.88477 A2 1.90178 0.00000 -0.00001 -0.00001 -0.00002 1.90176 A3 1.91596 0.00000 -0.00001 0.00002 0.00001 1.91597 A4 1.89406 0.00000 0.00003 0.00000 0.00002 1.89408 A5 1.94100 0.00000 0.00000 0.00000 0.00000 1.94100 A6 1.92532 0.00000 0.00001 -0.00001 0.00000 1.92532 A7 1.91283 0.00001 -0.00002 0.00002 -0.00001 1.91282 A8 2.00860 -0.00003 -0.00008 -0.00001 -0.00009 2.00851 A9 1.82389 0.00000 0.00002 -0.00003 -0.00001 1.82388 A10 1.88680 0.00001 -0.00004 0.00008 0.00004 1.88684 A11 1.88785 0.00000 0.00009 -0.00005 0.00004 1.88789 A12 1.94048 0.00001 0.00005 -0.00001 0.00004 1.94052 A13 1.90569 0.00000 -0.00001 -0.00002 -0.00003 1.90567 A14 1.88380 0.00001 0.00003 0.00006 0.00008 1.88388 A15 2.01367 -0.00002 0.00001 -0.00005 -0.00003 2.01364 A16 1.86259 0.00000 -0.00003 0.00002 -0.00001 1.86259 A17 1.90156 0.00001 0.00004 -0.00004 -0.00001 1.90155 A18 1.89070 0.00000 -0.00005 0.00004 -0.00001 1.89069 A19 1.94125 0.00000 0.00001 -0.00001 0.00000 1.94125 A20 1.98129 0.00001 -0.00002 0.00005 0.00003 1.98132 A21 1.85216 -0.00002 -0.00001 -0.00010 -0.00011 1.85206 A22 1.93348 0.00000 0.00003 0.00001 0.00004 1.93352 A23 1.85013 0.00000 0.00002 -0.00002 -0.00001 1.85013 A24 1.89845 0.00001 -0.00001 0.00006 0.00004 1.89849 A25 1.93295 0.00000 -0.00001 0.00001 0.00000 1.93295 A26 1.90990 0.00000 0.00003 -0.00003 0.00000 1.90989 A27 1.92506 0.00000 0.00001 0.00002 0.00003 1.92509 A28 1.89571 0.00000 -0.00001 0.00000 -0.00001 1.89570 A29 1.90375 0.00000 0.00000 0.00000 0.00000 1.90375 A30 1.89584 0.00000 -0.00001 0.00000 -0.00001 1.89583 A31 1.89326 0.00004 0.00006 0.00001 0.00007 1.89334 A32 1.76477 0.00002 0.00003 0.00004 0.00007 1.76484 A33 1.95896 -0.00004 -0.00001 -0.00009 -0.00011 1.95885 D1 -1.17323 0.00000 0.00010 0.00000 0.00010 -1.17313 D2 0.95722 0.00000 -0.00003 0.00011 0.00008 0.95730 D3 3.09033 0.00000 0.00000 0.00007 0.00007 3.09040 D4 3.02522 0.00000 0.00013 -0.00001 0.00011 3.02533 D5 -1.12752 0.00000 0.00000 0.00010 0.00010 -1.12742 D6 1.00559 0.00000 0.00002 0.00006 0.00008 1.00567 D7 0.92271 0.00000 0.00009 0.00000 0.00009 0.92280 D8 3.05316 0.00000 -0.00004 0.00012 0.00007 3.05323 D9 -1.09691 0.00000 -0.00002 0.00007 0.00005 -1.09686 D10 -1.14836 0.00000 -0.00003 0.00009 0.00006 -1.14830 D11 3.11645 0.00000 -0.00001 0.00005 0.00004 3.11649 D12 0.99959 0.00000 0.00002 -0.00002 0.00001 0.99960 D13 0.99605 0.00000 -0.00015 0.00017 0.00002 0.99607 D14 -1.02232 -0.00001 -0.00012 0.00012 0.00000 -1.02232 D15 -3.13918 -0.00001 -0.00009 0.00006 -0.00003 -3.13921 D16 3.06576 0.00001 -0.00004 0.00015 0.00011 3.06587 D17 1.04739 0.00000 -0.00002 0.00010 0.00009 1.04748 D18 -1.06947 0.00000 0.00001 0.00004 0.00006 -1.06941 D19 2.99904 0.00000 -0.00014 -0.00012 -0.00026 2.99877 D20 0.96206 0.00000 -0.00017 -0.00010 -0.00027 0.96179 D21 -1.10702 -0.00002 -0.00020 -0.00016 -0.00036 -1.10738 D22 0.54088 0.00000 0.00026 -0.00022 0.00004 0.54092 D23 2.73547 0.00000 0.00028 -0.00018 0.00011 2.73557 D24 -1.46352 0.00001 0.00025 -0.00014 0.00011 -1.46342 D25 2.69102 -0.00001 0.00029 -0.00032 -0.00003 2.69100 D26 -1.39757 0.00000 0.00031 -0.00027 0.00004 -1.39753 D27 0.68662 0.00000 0.00028 -0.00023 0.00004 0.68666 D28 -1.57225 0.00000 0.00025 -0.00029 -0.00004 -1.57229 D29 0.62234 0.00000 0.00028 -0.00025 0.00002 0.62237 D30 2.70654 0.00000 0.00024 -0.00021 0.00003 2.70656 D31 0.92830 -0.00001 -0.00002 0.00001 -0.00002 0.92829 D32 -1.16104 -0.00001 -0.00002 0.00002 0.00000 -1.16104 D33 3.03752 -0.00001 -0.00003 0.00003 0.00000 3.03752 D34 3.12702 0.00000 -0.00001 0.00004 0.00003 3.12705 D35 1.03768 0.00000 -0.00001 0.00006 0.00005 1.03773 D36 -1.04695 0.00000 -0.00002 0.00006 0.00005 -1.04690 D37 -1.12926 0.00001 0.00001 0.00005 0.00007 -1.12919 D38 3.06458 0.00001 0.00002 0.00007 0.00009 3.06467 D39 0.97995 0.00001 0.00001 0.00008 0.00009 0.98004 D40 2.84443 0.00000 0.00006 -0.00019 -0.00013 2.84431 D41 0.77872 0.00000 0.00005 -0.00012 -0.00007 0.77865 D42 -1.30110 0.00000 0.00002 -0.00015 -0.00013 -1.30123 D43 -1.93413 -0.00001 -0.00079 0.00011 -0.00068 -1.93480 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-2.645722D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5267 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4267 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0925 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0892 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5183 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5133 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4648 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4258 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.9904 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9639 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7766 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5219 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2112 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3128 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5969 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.0844 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5014 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1057 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1659 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.1814 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.1882 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.9336 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.375 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7188 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.9512 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.329 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.2255 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.5194 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.1211 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7802 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.0047 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.7733 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7501 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.4291 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2978 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6161 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0768 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.6238 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.4761 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.1136 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2403 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -67.221 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 54.8444 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 177.0629 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 173.3323 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -64.6023 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 57.6162 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.8675 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 174.933 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -62.8486 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -65.7962 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 178.5597 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 57.2725 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 57.0695 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -58.5746 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -179.8618 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 175.6554 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 60.0113 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -61.2759 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 171.8321 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 55.1219 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -63.4278 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 30.9901 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 156.7308 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -83.8536 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 154.1843 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -80.075 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 39.3406 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -90.0832 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 35.6576 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 155.0731 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 53.1879 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -66.5226 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 174.0369 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 179.1651 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 59.4546 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -59.9859 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -64.702 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 175.5875 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 56.1471 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.974 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 44.6173 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -74.5477 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -110.8172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.471560 2.378935 1.040666 2 6 0 0.971526 1.935756 0.181049 3 1 0 0.292118 1.990105 -0.668038 4 1 0 1.861182 2.518775 -0.050100 5 6 0 1.348956 0.499448 0.490954 6 1 0 2.120590 0.481905 1.267357 7 6 0 0.194721 -0.388664 0.949020 8 1 0 -0.170980 -0.032463 1.914952 9 1 0 0.587616 -1.391226 1.113068 10 6 0 -0.973977 -0.485721 -0.015391 11 1 0 -0.641920 -0.388360 -1.048704 12 6 0 -1.804273 -1.737858 0.166022 13 1 0 -2.124030 -1.842526 1.203474 14 1 0 -1.209265 -2.609520 -0.104129 15 1 0 -2.682872 -1.704457 -0.475337 16 8 0 1.925113 0.012279 -0.719848 17 8 0 2.485064 -1.274559 -0.468033 18 1 0 3.425473 -1.085092 -0.540951 19 8 0 -1.817832 0.681936 0.249365 20 8 0 -2.649600 0.917600 -0.720466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088722 0.000000 3 H 1.761550 1.088806 0.000000 4 H 1.772110 1.088498 1.767286 0.000000 5 C 2.145804 1.517060 2.163845 2.152393 0.000000 6 H 2.523769 2.148044 3.060021 2.439636 1.094773 7 C 2.782920 2.568294 2.878004 3.496932 1.526705 8 H 2.644252 2.861053 3.313167 3.807876 2.149629 9 H 3.772641 3.476327 3.833152 4.273527 2.131036 10 C 3.378031 3.112414 2.856337 4.131141 2.573512 11 H 3.641871 3.084966 2.583492 3.964109 2.668771 12 C 4.784601 4.604424 4.357547 5.621494 3.879945 13 H 4.958259 4.990314 4.901978 6.039396 4.249019 14 H 5.387060 5.049426 4.871211 5.977455 4.069926 15 H 5.377992 5.199675 4.747367 6.218114 4.695376 16 O 3.288356 2.328241 2.565376 2.595221 1.426651 17 O 4.436033 3.608078 3.937899 3.866947 2.314628 18 H 4.819398 3.958366 4.392141 3.959268 2.808473 19 O 2.957580 3.058963 2.646663 4.122960 3.181228 20 O 3.870236 3.868065 3.131568 4.833250 4.198909 6 7 8 9 10 6 H 0.000000 7 C 2.137335 0.000000 8 H 2.436236 1.092538 0.000000 9 H 2.425373 1.089224 1.750635 0.000000 10 C 3.486845 1.518343 2.139269 2.128834 0.000000 11 H 3.708499 2.165842 3.021870 2.681559 1.089714 12 C 4.641642 2.535624 2.938499 2.595801 1.513324 13 H 4.839820 2.748648 2.756253 2.750431 2.156194 14 H 4.746137 2.830636 3.434522 2.488893 2.138634 15 H 5.557914 3.469964 3.849500 3.649279 2.148765 16 O 2.051278 2.437239 3.367162 2.668015 3.024730 17 O 2.495914 2.835229 3.778358 2.472610 3.576607 18 H 2.725468 3.625298 4.480398 3.298928 4.471087 19 O 4.072774 2.384549 2.448809 3.290922 1.464790 20 O 5.186133 3.547347 3.740535 4.378594 2.296552 11 12 13 14 15 11 H 0.000000 12 C 2.155868 0.000000 13 H 3.063259 1.090645 0.000000 14 H 2.479447 1.089409 1.770565 0.000000 15 H 2.495265 1.088298 1.774760 1.768744 0.000000 16 O 2.618839 4.213795 4.851292 4.132465 4.923464 17 O 3.301600 4.360629 4.935612 3.944948 5.185791 18 H 4.157757 5.317533 5.866320 4.898519 6.140016 19 O 2.052629 2.421267 2.716062 3.365858 2.639765 20 O 2.417446 2.924362 3.405300 3.859406 2.633701 16 17 18 19 20 16 O 0.000000 17 O 1.425801 0.000000 18 H 1.867433 0.962073 0.000000 19 O 3.923959 4.780947 5.589207 0.000000 20 O 4.663433 5.588744 6.399181 1.299210 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 0.400102 2.393587 1.025305 2 6 0 0.924409 1.959329 0.175695 3 1 0 0.257981 1.994756 -0.684606 4 1 0 1.803826 2.562311 -0.043089 5 6 0 1.330279 0.533373 0.497241 6 1 0 2.089228 0.536660 1.286237 7 6 0 0.189814 -0.380057 0.939748 8 1 0 -0.199993 -0.029227 1.898189 9 1 0 0.603368 -1.372529 1.114048 10 6 0 -0.960253 -0.507899 -0.043292 11 1 0 -0.613609 -0.406318 -1.071394 12 6 0 -1.763819 -1.778586 0.129300 13 1 0 -2.098065 -1.887168 1.161771 14 1 0 -1.144158 -2.636938 -0.127728 15 1 0 -2.632284 -1.768070 -0.526483 16 8 0 1.937559 0.055718 -0.702088 17 8 0 2.523324 -1.216718 -0.436207 18 1 0 3.460102 -1.005437 -0.494442 19 8 0 -1.835513 0.640493 0.203133 20 8 0 -2.656505 0.853183 -0.781083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3672847 1.0318543 0.8282758 ********************************************************************** 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 -- -19.36813 -19.32057 -19.31854 -19.31689 -10.35323 Alpha occ. eigenvalues -- -10.35246 -10.29673 -10.28619 -10.28420 -1.30343 Alpha occ. eigenvalues -- -1.24452 -1.03123 -0.98879 -0.88332 -0.85346 Alpha occ. eigenvalues -- -0.80264 -0.72144 -0.68589 -0.63274 -0.62671 Alpha occ. eigenvalues -- -0.59741 -0.59029 -0.57152 -0.55808 -0.52758 Alpha occ. eigenvalues -- -0.51316 -0.49148 -0.48481 -0.48355 -0.47705 Alpha occ. eigenvalues -- -0.45191 -0.44471 -0.42455 -0.39780 -0.36443 Alpha occ. eigenvalues -- -0.36258 -0.35862 Alpha virt. eigenvalues -- 0.02557 0.03614 0.03725 0.04140 0.05549 Alpha virt. eigenvalues -- 0.05695 0.05739 0.06089 0.06880 0.07974 Alpha virt. eigenvalues -- 0.08366 0.09638 0.09876 0.10697 0.11302 Alpha virt. eigenvalues -- 0.11885 0.12178 0.12297 0.12854 0.13531 Alpha virt. eigenvalues -- 0.13845 0.14025 0.14375 0.14870 0.15072 Alpha virt. eigenvalues -- 0.15519 0.15860 0.16207 0.17197 0.17922 Alpha virt. eigenvalues -- 0.18295 0.19133 0.19545 0.20010 0.20543 Alpha virt. eigenvalues -- 0.21469 0.21702 0.22080 0.22288 0.22721 Alpha virt. eigenvalues -- 0.22911 0.24127 0.24530 0.24905 0.25484 Alpha virt. eigenvalues -- 0.25778 0.26565 0.26645 0.27706 0.27948 Alpha virt. eigenvalues -- 0.28650 0.29239 0.29743 0.30171 0.30697 Alpha virt. eigenvalues -- 0.31389 0.31910 0.32486 0.32702 0.33120 Alpha virt. eigenvalues -- 0.33769 0.34389 0.35128 0.35281 0.35627 Alpha virt. eigenvalues -- 0.36649 0.36966 0.37150 0.37536 0.37869 Alpha virt. eigenvalues -- 0.38382 0.38548 0.39560 0.39775 0.40098 Alpha virt. eigenvalues -- 0.40821 0.40990 0.41197 0.42080 0.42590 Alpha virt. eigenvalues -- 0.42889 0.43707 0.43844 0.44214 0.44892 Alpha virt. eigenvalues -- 0.45745 0.46103 0.46406 0.47310 0.47437 Alpha virt. eigenvalues -- 0.48091 0.48511 0.48653 0.49616 0.49981 Alpha virt. eigenvalues -- 0.50296 0.50582 0.51663 0.51921 0.52377 Alpha virt. eigenvalues -- 0.53311 0.54066 0.54676 0.54927 0.55223 Alpha virt. eigenvalues -- 0.56160 0.56249 0.56816 0.57595 0.58588 Alpha virt. eigenvalues -- 0.58927 0.59819 0.60569 0.61186 0.61559 Alpha virt. eigenvalues -- 0.61724 0.62720 0.63556 0.63884 0.65251 Alpha virt. eigenvalues -- 0.65641 0.66771 0.66977 0.68748 0.69456 Alpha virt. eigenvalues -- 0.69624 0.70606 0.72930 0.73273 0.73477 Alpha virt. eigenvalues -- 0.74031 0.75103 0.75918 0.76088 0.76714 Alpha virt. eigenvalues -- 0.77336 0.77981 0.78750 0.79778 0.80298 Alpha virt. eigenvalues -- 0.80384 0.81321 0.81443 0.81988 0.82817 Alpha virt. eigenvalues -- 0.83121 0.83549 0.83949 0.84957 0.85993 Alpha virt. eigenvalues -- 0.86659 0.87614 0.87948 0.88745 0.88999 Alpha virt. eigenvalues -- 0.89610 0.89888 0.90335 0.91772 0.91978 Alpha virt. eigenvalues -- 0.93116 0.93172 0.94325 0.94728 0.95425 Alpha virt. eigenvalues -- 0.96309 0.96414 0.96635 0.97783 0.97843 Alpha virt. eigenvalues -- 0.98882 0.99278 0.99797 1.00333 1.01245 Alpha virt. eigenvalues -- 1.02091 1.02496 1.03053 1.03381 1.04254 Alpha virt. eigenvalues -- 1.04703 1.05224 1.06246 1.06810 1.07354 Alpha virt. eigenvalues -- 1.08218 1.08970 1.10343 1.10923 1.11547 Alpha virt. eigenvalues -- 1.11913 1.12936 1.13403 1.14531 1.14846 Alpha virt. eigenvalues -- 1.15272 1.16482 1.17468 1.17629 1.18534 Alpha virt. eigenvalues -- 1.18719 1.19458 1.19829 1.20935 1.21127 Alpha virt. eigenvalues -- 1.21769 1.23069 1.24321 1.24761 1.25331 Alpha virt. eigenvalues -- 1.26774 1.27506 1.28038 1.29628 1.30171 Alpha virt. eigenvalues -- 1.31889 1.32447 1.32845 1.33819 1.34179 Alpha virt. eigenvalues -- 1.35500 1.35784 1.36878 1.37337 1.38126 Alpha virt. eigenvalues -- 1.38805 1.40145 1.40936 1.42369 1.43199 Alpha virt. eigenvalues -- 1.43859 1.43988 1.45086 1.45677 1.47154 Alpha virt. eigenvalues -- 1.47640 1.48124 1.48983 1.50405 1.50576 Alpha virt. eigenvalues -- 1.50970 1.52001 1.52934 1.53565 1.53814 Alpha virt. eigenvalues -- 1.55214 1.56102 1.56445 1.56991 1.57827 Alpha virt. eigenvalues -- 1.58074 1.59289 1.59639 1.60571 1.60743 Alpha virt. eigenvalues -- 1.61912 1.62711 1.63552 1.63838 1.65128 Alpha virt. eigenvalues -- 1.65685 1.66240 1.67853 1.68371 1.68648 Alpha virt. eigenvalues -- 1.69162 1.70252 1.70347 1.71759 1.72657 Alpha virt. eigenvalues -- 1.73815 1.73916 1.74462 1.75721 1.76097 Alpha virt. eigenvalues -- 1.77825 1.79035 1.79797 1.80944 1.81724 Alpha virt. eigenvalues -- 1.82816 1.84361 1.84745 1.85007 1.86046 Alpha virt. eigenvalues -- 1.86269 1.86845 1.87945 1.88444 1.89666 Alpha virt. eigenvalues -- 1.89948 1.90943 1.93145 1.94185 1.95311 Alpha virt. eigenvalues -- 1.95601 1.96302 1.98315 1.98758 2.00087 Alpha virt. eigenvalues -- 2.00590 2.02702 2.04012 2.04500 2.05970 Alpha virt. eigenvalues -- 2.06714 2.08162 2.09179 2.10114 2.10641 Alpha virt. eigenvalues -- 2.11233 2.11636 2.12447 2.13160 2.14536 Alpha virt. eigenvalues -- 2.15590 2.16207 2.17639 2.18185 2.19571 Alpha virt. eigenvalues -- 2.20777 2.23094 2.23633 2.24159 2.25109 Alpha virt. eigenvalues -- 2.26224 2.28259 2.28971 2.30491 2.30812 Alpha virt. eigenvalues -- 2.32291 2.33312 2.34179 2.35905 2.36097 Alpha virt. eigenvalues -- 2.36862 2.38214 2.38554 2.40429 2.40567 Alpha virt. eigenvalues -- 2.42765 2.44913 2.45425 2.47308 2.47828 Alpha virt. eigenvalues -- 2.49371 2.50594 2.53005 2.55641 2.56513 Alpha virt. eigenvalues -- 2.58047 2.58197 2.61103 2.63283 2.64341 Alpha virt. eigenvalues -- 2.66579 2.68319 2.68435 2.69898 2.72229 Alpha virt. eigenvalues -- 2.74074 2.75414 2.75933 2.78871 2.80347 Alpha virt. eigenvalues -- 2.82513 2.83079 2.86142 2.87748 2.89747 Alpha virt. eigenvalues -- 2.91354 2.94313 2.94914 2.96379 3.00176 Alpha virt. eigenvalues -- 3.01282 3.02382 3.04109 3.06981 3.10332 Alpha virt. eigenvalues -- 3.11116 3.14453 3.17049 3.18993 3.19968 Alpha virt. eigenvalues -- 3.22269 3.22923 3.23957 3.25679 3.27815 Alpha virt. eigenvalues -- 3.28400 3.30649 3.31761 3.32890 3.35410 Alpha virt. eigenvalues -- 3.37490 3.39177 3.41403 3.41956 3.43420 Alpha virt. eigenvalues -- 3.45006 3.45724 3.46846 3.48321 3.48840 Alpha virt. eigenvalues -- 3.51232 3.51405 3.53420 3.54135 3.55998 Alpha virt. eigenvalues -- 3.56979 3.58108 3.58315 3.61306 3.62343 Alpha virt. eigenvalues -- 3.63288 3.64252 3.64735 3.66674 3.67896 Alpha virt. eigenvalues -- 3.69391 3.71225 3.71768 3.72946 3.73987 Alpha virt. eigenvalues -- 3.74752 3.76598 3.77865 3.78697 3.79615 Alpha virt. eigenvalues -- 3.82588 3.84046 3.84593 3.86947 3.87771 Alpha virt. eigenvalues -- 3.88593 3.90554 3.92429 3.93468 3.94192 Alpha virt. eigenvalues -- 3.95806 3.97101 3.99007 3.99636 4.01128 Alpha virt. eigenvalues -- 4.04139 4.04637 4.05445 4.06410 4.07600 Alpha virt. eigenvalues -- 4.08056 4.08629 4.11258 4.11466 4.11817 Alpha virt. eigenvalues -- 4.13937 4.15146 4.16549 4.18164 4.19058 Alpha virt. eigenvalues -- 4.19784 4.22989 4.23641 4.24565 4.27203 Alpha virt. eigenvalues -- 4.27793 4.32010 4.32909 4.33410 4.34730 Alpha virt. eigenvalues -- 4.36716 4.36786 4.39095 4.41955 4.42405 Alpha virt. eigenvalues -- 4.44001 4.45886 4.46889 4.48688 4.50451 Alpha virt. eigenvalues -- 4.50860 4.52516 4.53386 4.55037 4.57125 Alpha virt. eigenvalues -- 4.59105 4.61591 4.62236 4.63508 4.64654 Alpha virt. eigenvalues -- 4.66760 4.66941 4.68013 4.68881 4.72550 Alpha virt. eigenvalues -- 4.73618 4.74263 4.75143 4.78127 4.80220 Alpha virt. eigenvalues -- 4.81158 4.82766 4.83396 4.86393 4.88832 Alpha virt. eigenvalues -- 4.92944 4.94281 4.95487 4.96785 4.97751 Alpha virt. eigenvalues -- 4.99691 5.00389 5.01990 5.03299 5.05356 Alpha virt. eigenvalues -- 5.06890 5.08791 5.10983 5.11884 5.13623 Alpha virt. eigenvalues -- 5.14702 5.17431 5.17607 5.18946 5.19858 Alpha virt. eigenvalues -- 5.21290 5.22366 5.23963 5.25707 5.27634 Alpha virt. eigenvalues -- 5.28857 5.29917 5.31910 5.33932 5.36058 Alpha virt. eigenvalues -- 5.38050 5.40100 5.41355 5.46327 5.48524 Alpha virt. eigenvalues -- 5.51902 5.53775 5.55691 5.57688 5.60384 Alpha virt. eigenvalues -- 5.61976 5.63915 5.71432 5.73673 5.75499 Alpha virt. eigenvalues -- 5.79296 5.80593 5.83064 5.86054 5.89062 Alpha virt. eigenvalues -- 5.90775 5.91418 5.94705 5.96315 5.99749 Alpha virt. eigenvalues -- 6.00416 6.02805 6.05046 6.08401 6.11594 Alpha virt. eigenvalues -- 6.16059 6.22754 6.24596 6.26227 6.27745 Alpha virt. eigenvalues -- 6.29711 6.30731 6.34662 6.43432 6.43715 Alpha virt. eigenvalues -- 6.44426 6.47514 6.50056 6.50656 6.55500 Alpha virt. eigenvalues -- 6.56034 6.57045 6.61822 6.64132 6.65781 Alpha virt. eigenvalues -- 6.69099 6.70327 6.73619 6.74687 6.75938 Alpha virt. eigenvalues -- 6.79604 6.80725 6.81914 6.89166 6.91911 Alpha virt. eigenvalues -- 6.93036 6.97017 6.98568 7.00816 7.02154 Alpha virt. eigenvalues -- 7.06526 7.09981 7.10717 7.17232 7.20389 Alpha virt. eigenvalues -- 7.22011 7.26123 7.27219 7.29640 7.33186 Alpha virt. eigenvalues -- 7.40414 7.46662 7.48987 7.60670 7.71765 Alpha virt. eigenvalues -- 7.82267 7.83307 7.96962 8.20622 8.31933 Alpha virt. eigenvalues -- 8.37099 13.47634 14.97758 15.36844 15.61179 Alpha virt. eigenvalues -- 17.47087 17.64401 18.07669 18.39541 19.02719 Beta occ. eigenvalues -- -19.35912 -19.32056 -19.31854 -19.30018 -10.35357 Beta occ. eigenvalues -- -10.35246 -10.29672 -10.28591 -10.28420 -1.27492 Beta occ. eigenvalues -- -1.24450 -1.03091 -0.96472 -0.87289 -0.84585 Beta occ. eigenvalues -- -0.80224 -0.71615 -0.68366 -0.63196 -0.61401 Beta occ. eigenvalues -- -0.58663 -0.57709 -0.55822 -0.53869 -0.51714 Beta occ. eigenvalues -- -0.50885 -0.48772 -0.48386 -0.47771 -0.46956 Beta occ. eigenvalues -- -0.44672 -0.42942 -0.42351 -0.39682 -0.36367 Beta occ. eigenvalues -- -0.34372 Beta virt. eigenvalues -- -0.02728 0.02557 0.03639 0.03724 0.04197 Beta virt. eigenvalues -- 0.05571 0.05715 0.05775 0.06169 0.06936 Beta virt. eigenvalues -- 0.08062 0.08422 0.09647 0.09881 0.10735 Beta virt. eigenvalues -- 0.11318 0.11897 0.12215 0.12391 0.12871 Beta virt. eigenvalues -- 0.13565 0.13872 0.14137 0.14565 0.14934 Beta virt. eigenvalues -- 0.15084 0.15556 0.15910 0.16231 0.17305 Beta virt. eigenvalues -- 0.17997 0.18323 0.19187 0.19617 0.20152 Beta virt. eigenvalues -- 0.20625 0.21547 0.21815 0.22165 0.22498 Beta virt. eigenvalues -- 0.22922 0.23241 0.24392 0.24666 0.24943 Beta virt. eigenvalues -- 0.25581 0.25924 0.26604 0.26831 0.27794 Beta virt. eigenvalues -- 0.28019 0.28804 0.29433 0.29790 0.30261 Beta virt. eigenvalues -- 0.30885 0.31403 0.31945 0.32560 0.32785 Beta virt. eigenvalues -- 0.33246 0.33805 0.34426 0.35150 0.35277 Beta virt. eigenvalues -- 0.35642 0.36671 0.36996 0.37188 0.37574 Beta virt. eigenvalues -- 0.37914 0.38399 0.38640 0.39613 0.39819 Beta virt. eigenvalues -- 0.40112 0.40837 0.41031 0.41242 0.42129 Beta virt. eigenvalues -- 0.42633 0.42936 0.43734 0.43857 0.44247 Beta virt. eigenvalues -- 0.45001 0.45760 0.46158 0.46416 0.47313 Beta virt. eigenvalues -- 0.47461 0.48168 0.48529 0.48673 0.49667 Beta virt. eigenvalues -- 0.50035 0.50302 0.50594 0.51704 0.51950 Beta virt. eigenvalues -- 0.52403 0.53340 0.54122 0.54693 0.54938 Beta virt. eigenvalues -- 0.55281 0.56209 0.56316 0.56847 0.57616 Beta virt. eigenvalues -- 0.58637 0.58966 0.59876 0.60595 0.61219 Beta virt. eigenvalues -- 0.61584 0.61759 0.62780 0.63593 0.63982 Beta virt. eigenvalues -- 0.65348 0.65713 0.66821 0.67024 0.68785 Beta virt. eigenvalues -- 0.69508 0.69809 0.70658 0.72974 0.73330 Beta virt. eigenvalues -- 0.73526 0.74079 0.75157 0.75947 0.76143 Beta virt. eigenvalues -- 0.76811 0.77421 0.78029 0.78783 0.80018 Beta virt. eigenvalues -- 0.80366 0.80511 0.81419 0.81620 0.82150 Beta virt. eigenvalues -- 0.82897 0.83161 0.83664 0.84129 0.85004 Beta virt. eigenvalues -- 0.86048 0.86740 0.87718 0.88036 0.88883 Beta virt. eigenvalues -- 0.89039 0.89638 0.90040 0.90454 0.91813 Beta virt. eigenvalues -- 0.92041 0.93184 0.93227 0.94379 0.94796 Beta virt. eigenvalues -- 0.95487 0.96372 0.96587 0.96770 0.97819 Beta virt. eigenvalues -- 0.97890 0.98952 0.99344 0.99854 1.00385 Beta virt. eigenvalues -- 1.01292 1.02234 1.02580 1.03150 1.03447 Beta virt. eigenvalues -- 1.04285 1.04745 1.05337 1.06290 1.06847 Beta virt. eigenvalues -- 1.07543 1.08347 1.09006 1.10392 1.10938 Beta virt. eigenvalues -- 1.11606 1.11982 1.12975 1.13446 1.14564 Beta virt. eigenvalues -- 1.14925 1.15334 1.16570 1.17509 1.17648 Beta virt. eigenvalues -- 1.18567 1.18775 1.19537 1.19932 1.20984 Beta virt. eigenvalues -- 1.21163 1.21800 1.23117 1.24391 1.24790 Beta virt. eigenvalues -- 1.25375 1.26817 1.27555 1.28124 1.29670 Beta virt. eigenvalues -- 1.30244 1.31908 1.32534 1.32966 1.33833 Beta virt. eigenvalues -- 1.34235 1.35568 1.35880 1.37015 1.37425 Beta virt. eigenvalues -- 1.38160 1.38870 1.40229 1.41102 1.42486 Beta virt. eigenvalues -- 1.43286 1.43965 1.44184 1.45302 1.45810 Beta virt. eigenvalues -- 1.47221 1.47869 1.48158 1.49039 1.50459 Beta virt. eigenvalues -- 1.50668 1.51119 1.52128 1.52979 1.53600 Beta virt. eigenvalues -- 1.53874 1.55313 1.56190 1.56548 1.57119 Beta virt. eigenvalues -- 1.57862 1.58094 1.59392 1.59694 1.60595 Beta virt. eigenvalues -- 1.60834 1.61933 1.62815 1.63620 1.63873 Beta virt. eigenvalues -- 1.65173 1.65741 1.66298 1.67918 1.68454 Beta virt. eigenvalues -- 1.68702 1.69229 1.70322 1.70452 1.71824 Beta virt. eigenvalues -- 1.72759 1.73868 1.73991 1.74551 1.75774 Beta virt. eigenvalues -- 1.76197 1.77908 1.79163 1.79841 1.80996 Beta virt. eigenvalues -- 1.81798 1.82868 1.84400 1.84808 1.85083 Beta virt. eigenvalues -- 1.86075 1.86321 1.86920 1.88044 1.88467 Beta virt. eigenvalues -- 1.89777 1.90042 1.91013 1.93207 1.94264 Beta virt. eigenvalues -- 1.95395 1.95732 1.96375 1.98368 1.98902 Beta virt. eigenvalues -- 2.00155 2.00745 2.02885 2.04113 2.04871 Beta virt. eigenvalues -- 2.06165 2.06976 2.08334 2.09418 2.10380 Beta virt. eigenvalues -- 2.10733 2.11746 2.12056 2.12563 2.13692 Beta virt. eigenvalues -- 2.14777 2.15873 2.16377 2.18268 2.18694 Beta virt. eigenvalues -- 2.19894 2.21027 2.23446 2.24064 2.24345 Beta virt. eigenvalues -- 2.25412 2.26694 2.28385 2.29399 2.30674 Beta virt. eigenvalues -- 2.31029 2.33002 2.33438 2.34442 2.36044 Beta virt. eigenvalues -- 2.36247 2.37065 2.38370 2.38773 2.40630 Beta virt. eigenvalues -- 2.40914 2.43091 2.45371 2.45739 2.47496 Beta virt. eigenvalues -- 2.48362 2.49557 2.50828 2.53384 2.55793 Beta virt. eigenvalues -- 2.56753 2.58205 2.58420 2.61349 2.63620 Beta virt. eigenvalues -- 2.64575 2.66812 2.68583 2.68720 2.70169 Beta virt. eigenvalues -- 2.72490 2.74280 2.75562 2.76082 2.78992 Beta virt. eigenvalues -- 2.80676 2.82595 2.83244 2.86521 2.87942 Beta virt. eigenvalues -- 2.90033 2.91451 2.94456 2.95142 2.96623 Beta virt. eigenvalues -- 3.00240 3.01386 3.02573 3.04604 3.07393 Beta virt. eigenvalues -- 3.10541 3.11275 3.14769 3.17224 3.19173 Beta virt. eigenvalues -- 3.20278 3.22436 3.23038 3.24037 3.25814 Beta virt. eigenvalues -- 3.28274 3.28797 3.30913 3.31872 3.33034 Beta virt. eigenvalues -- 3.35965 3.37687 3.39377 3.41632 3.42156 Beta virt. eigenvalues -- 3.43483 3.45083 3.45750 3.46906 3.48466 Beta virt. eigenvalues -- 3.48968 3.51289 3.51510 3.53485 3.54172 Beta virt. eigenvalues -- 3.56051 3.57105 3.58255 3.58362 3.61384 Beta virt. eigenvalues -- 3.62419 3.63448 3.64303 3.64766 3.66750 Beta virt. eigenvalues -- 3.67954 3.69442 3.71246 3.71790 3.73014 Beta virt. eigenvalues -- 3.74038 3.74815 3.76641 3.77926 3.78730 Beta virt. eigenvalues -- 3.79697 3.82632 3.84077 3.84683 3.87035 Beta virt. eigenvalues -- 3.87815 3.88635 3.90623 3.92508 3.93526 Beta virt. eigenvalues -- 3.94265 3.95854 3.97132 3.99051 3.99762 Beta virt. eigenvalues -- 4.01269 4.04247 4.04674 4.05492 4.06497 Beta virt. eigenvalues -- 4.07683 4.08125 4.08687 4.11328 4.11497 Beta virt. eigenvalues -- 4.11874 4.14005 4.15291 4.16580 4.18315 Beta virt. eigenvalues -- 4.19114 4.19826 4.23109 4.23727 4.24636 Beta virt. eigenvalues -- 4.27269 4.27904 4.32094 4.33507 4.33913 Beta virt. eigenvalues -- 4.35076 4.36799 4.37724 4.39212 4.42003 Beta virt. eigenvalues -- 4.42554 4.44187 4.45974 4.47298 4.49199 Beta virt. eigenvalues -- 4.50488 4.51971 4.52552 4.53579 4.55079 Beta virt. eigenvalues -- 4.57229 4.59460 4.61957 4.62408 4.63553 Beta virt. eigenvalues -- 4.65061 4.67096 4.67198 4.68147 4.69130 Beta virt. eigenvalues -- 4.72737 4.73754 4.74462 4.75699 4.78382 Beta virt. eigenvalues -- 4.80449 4.81415 4.82889 4.83681 4.86470 Beta virt. eigenvalues -- 4.89045 4.93302 4.94359 4.95612 4.96941 Beta virt. eigenvalues -- 4.97795 4.99767 5.00445 5.02049 5.03334 Beta virt. eigenvalues -- 5.05415 5.06934 5.08879 5.11136 5.11907 Beta virt. eigenvalues -- 5.13726 5.14743 5.17517 5.17758 5.18993 Beta virt. eigenvalues -- 5.19933 5.21330 5.22474 5.24008 5.25777 Beta virt. eigenvalues -- 5.27737 5.28913 5.29948 5.31936 5.34046 Beta virt. eigenvalues -- 5.36089 5.38092 5.40148 5.41388 5.46411 Beta virt. eigenvalues -- 5.48571 5.51944 5.53834 5.55705 5.57751 Beta virt. eigenvalues -- 5.60444 5.62058 5.63941 5.71555 5.73723 Beta virt. eigenvalues -- 5.75602 5.79399 5.81041 5.83722 5.86183 Beta virt. eigenvalues -- 5.89368 5.91057 5.91653 5.95137 5.96722 Beta virt. eigenvalues -- 6.00056 6.01534 6.03149 6.05878 6.08782 Beta virt. eigenvalues -- 6.11897 6.16138 6.25302 6.26578 6.27165 Beta virt. eigenvalues -- 6.30107 6.31018 6.31702 6.35573 6.43683 Beta virt. eigenvalues -- 6.44715 6.45496 6.47973 6.50082 6.52601 Beta virt. eigenvalues -- 6.55971 6.56564 6.57730 6.61987 6.64559 Beta virt. eigenvalues -- 6.67688 6.70138 6.71590 6.74861 6.75377 Beta virt. eigenvalues -- 6.76128 6.80649 6.84803 6.86992 6.89321 Beta virt. eigenvalues -- 6.92163 6.94502 6.97083 6.98935 7.01848 Beta virt. eigenvalues -- 7.05571 7.08213 7.10337 7.10874 7.19423 Beta virt. eigenvalues -- 7.22358 7.23698 7.26744 7.27701 7.31952 Beta virt. eigenvalues -- 7.33675 7.41886 7.48684 7.50082 7.60678 Beta virt. eigenvalues -- 7.71774 7.82615 7.84019 7.98243 8.20628 Beta virt. eigenvalues -- 8.32859 8.37217 13.50462 14.97859 15.37310 Beta virt. eigenvalues -- 15.62003 17.47097 17.64406 18.07676 18.39546 Beta virt. eigenvalues -- 19.02727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.347294 0.349493 -0.010580 -0.006399 0.022530 0.004940 2 C 0.349493 6.091887 0.342354 0.521934 -0.233479 -0.161000 3 H -0.010580 0.342354 0.431576 -0.011851 -0.006775 -0.009933 4 H -0.006399 0.521934 -0.011851 0.413433 -0.077900 -0.025971 5 C 0.022530 -0.233479 -0.006775 -0.077900 5.678508 0.433474 6 H 0.004940 -0.161000 -0.009933 -0.025971 0.433474 0.588632 7 C 0.010705 0.079102 -0.060315 -0.002890 -0.122358 -0.079483 8 H -0.015241 0.031021 0.015359 0.005617 0.011400 -0.041002 9 H 0.006996 0.008016 -0.006565 -0.001991 -0.110191 -0.022305 10 C -0.001269 -0.044074 -0.007691 -0.000145 0.149685 0.015782 11 H -0.003749 -0.012834 0.003494 0.000736 0.018626 0.001257 12 C -0.000313 0.014350 0.009600 0.000614 -0.035004 0.001270 13 H -0.000373 -0.000351 0.000322 0.000047 0.004619 0.000326 14 H -0.000138 0.000515 0.000790 0.000017 0.002471 -0.000396 15 H 0.000322 0.003173 0.000276 0.000072 -0.004857 0.000208 16 O -0.008345 0.078911 0.027535 0.017646 -0.080198 -0.162178 17 O 0.000197 0.007641 -0.002547 0.002391 -0.086270 0.007748 18 H 0.000225 -0.006586 -0.001589 -0.000318 -0.001788 0.014623 19 O 0.004448 -0.029292 -0.037692 0.000649 0.016223 0.000663 20 O 0.001101 0.003996 0.012894 -0.000526 -0.003903 0.000139 7 8 9 10 11 12 1 H 0.010705 -0.015241 0.006996 -0.001269 -0.003749 -0.000313 2 C 0.079102 0.031021 0.008016 -0.044074 -0.012834 0.014350 3 H -0.060315 0.015359 -0.006565 -0.007691 0.003494 0.009600 4 H -0.002890 0.005617 -0.001991 -0.000145 0.000736 0.000614 5 C -0.122358 0.011400 -0.110191 0.149685 0.018626 -0.035004 6 H -0.079483 -0.041002 -0.022305 0.015782 0.001257 0.001270 7 C 6.206981 0.160500 0.543281 -0.254019 -0.026697 0.030400 8 H 0.160500 0.629384 -0.124238 -0.047206 0.021410 -0.015596 9 H 0.543281 -0.124238 0.602642 -0.058052 -0.003206 -0.030111 10 C -0.254019 -0.047206 -0.058052 5.867837 0.325080 -0.436134 11 H -0.026697 0.021410 -0.003206 0.325080 0.503812 -0.128359 12 C 0.030400 -0.015596 -0.030111 -0.436134 -0.128359 6.476844 13 H -0.013291 -0.006810 -0.006972 -0.017795 -0.009944 0.392549 14 H -0.004641 0.007615 -0.019769 -0.023434 0.000259 0.423801 15 H -0.011421 -0.006885 0.005025 -0.068106 -0.035452 0.483061 16 O 0.063237 -0.010581 0.024596 -0.013929 -0.016618 0.009818 17 O -0.031953 0.029803 -0.072308 0.021642 0.002602 0.001402 18 H 0.018041 -0.002326 0.006777 -0.002865 -0.000529 -0.000790 19 O 0.046781 -0.015765 0.012338 0.013611 -0.012627 -0.038389 20 O -0.005200 -0.000709 -0.001990 -0.125233 0.064384 -0.001751 13 14 15 16 17 18 1 H -0.000373 -0.000138 0.000322 -0.008345 0.000197 0.000225 2 C -0.000351 0.000515 0.003173 0.078911 0.007641 -0.006586 3 H 0.000322 0.000790 0.000276 0.027535 -0.002547 -0.001589 4 H 0.000047 0.000017 0.000072 0.017646 0.002391 -0.000318 5 C 0.004619 0.002471 -0.004857 -0.080198 -0.086270 -0.001788 6 H 0.000326 -0.000396 0.000208 -0.162178 0.007748 0.014623 7 C -0.013291 -0.004641 -0.011421 0.063237 -0.031953 0.018041 8 H -0.006810 0.007615 -0.006885 -0.010581 0.029803 -0.002326 9 H -0.006972 -0.019769 0.005025 0.024596 -0.072308 0.006777 10 C -0.017795 -0.023434 -0.068106 -0.013929 0.021642 -0.002865 11 H -0.009944 0.000259 -0.035452 -0.016618 0.002602 -0.000529 12 C 0.392549 0.423801 0.483061 0.009818 0.001402 -0.000790 13 H 0.404345 -0.001679 -0.010349 0.000201 -0.000262 -0.000048 14 H -0.001679 0.350821 -0.001176 0.000564 0.005859 -0.000444 15 H -0.010349 -0.001176 0.398299 0.000788 -0.000044 -0.000028 16 O 0.000201 0.000564 0.000788 8.754798 -0.185051 0.010375 17 O -0.000262 0.005859 -0.000044 -0.185051 8.448931 0.134347 18 H -0.000048 -0.000444 -0.000028 0.010375 0.134347 0.698358 19 O 0.014586 -0.007074 -0.004798 -0.001861 -0.000463 -0.000005 20 O 0.006749 -0.003503 -0.014934 0.001393 -0.000423 -0.000050 19 20 1 H 0.004448 0.001101 2 C -0.029292 0.003996 3 H -0.037692 0.012894 4 H 0.000649 -0.000526 5 C 0.016223 -0.003903 6 H 0.000663 0.000139 7 C 0.046781 -0.005200 8 H -0.015765 -0.000709 9 H 0.012338 -0.001990 10 C 0.013611 -0.125233 11 H -0.012627 0.064384 12 C -0.038389 -0.001751 13 H 0.014586 0.006749 14 H -0.007074 -0.003503 15 H -0.004798 -0.014934 16 O -0.001861 0.001393 17 O -0.000463 -0.000423 18 H -0.000005 -0.000050 19 O 8.592673 -0.323895 20 O -0.323895 8.802989 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002215 0.000161 0.000445 0.000402 0.000975 -0.000586 2 C 0.000161 -0.003755 0.001283 -0.001182 0.001432 0.000130 3 H 0.000445 0.001283 0.001083 0.000788 0.001221 -0.000568 4 H 0.000402 -0.001182 0.000788 0.000403 0.000958 0.000255 5 C 0.000975 0.001432 0.001221 0.000958 0.005923 -0.001168 6 H -0.000586 0.000130 -0.000568 0.000255 -0.001168 -0.001127 7 C -0.000748 0.000220 -0.001563 -0.000784 -0.011240 0.003202 8 H 0.000803 0.002007 0.000449 -0.000055 -0.001850 -0.000623 9 H -0.000336 -0.001292 -0.000052 -0.000181 0.001883 0.001778 10 C -0.000857 -0.003857 0.000930 0.000620 0.011426 -0.002093 11 H -0.000014 0.001221 -0.000411 -0.000086 -0.002439 0.000333 12 C 0.000186 0.000414 0.000423 0.000000 -0.000664 -0.000669 13 H 0.000025 -0.000075 0.000010 -0.000006 0.000296 -0.000012 14 H -0.000016 0.000286 -0.000056 0.000012 -0.000786 -0.000014 15 H 0.000049 -0.000172 0.000120 -0.000007 0.000172 -0.000047 16 O -0.000156 -0.000221 -0.000395 -0.000173 -0.000490 0.000211 17 O 0.000001 -0.000100 0.000052 -0.000013 0.000090 0.000108 18 H -0.000015 -0.000019 -0.000009 -0.000005 0.000076 0.000000 19 O -0.002682 -0.001271 -0.005802 -0.001114 -0.005444 0.001482 20 O 0.001374 0.003879 0.003358 0.000384 -0.002032 -0.000309 7 8 9 10 11 12 1 H -0.000748 0.000803 -0.000336 -0.000857 -0.000014 0.000186 2 C 0.000220 0.002007 -0.001292 -0.003857 0.001221 0.000414 3 H -0.001563 0.000449 -0.000052 0.000930 -0.000411 0.000423 4 H -0.000784 -0.000055 -0.000181 0.000620 -0.000086 0.000000 5 C -0.011240 -0.001850 0.001883 0.011426 -0.002439 -0.000664 6 H 0.003202 -0.000623 0.001778 -0.002093 0.000333 -0.000669 7 C 0.028205 -0.004758 0.002324 -0.029327 -0.004118 0.006588 8 H -0.004758 -0.002832 0.002764 -0.000978 -0.002538 0.007076 9 H 0.002324 0.002764 -0.007053 -0.000502 0.002235 -0.001556 10 C -0.029327 -0.000978 -0.000502 0.042540 0.002629 -0.027102 11 H -0.004118 -0.002538 0.002235 0.002629 -0.002801 0.004110 12 C 0.006588 0.007076 -0.001556 -0.027102 0.004110 0.028211 13 H 0.003019 0.001150 -0.000633 -0.001656 0.000584 -0.001274 14 H 0.000597 -0.000420 0.000789 -0.007645 -0.002177 0.006393 15 H 0.000278 0.000762 -0.000539 0.002946 0.002376 -0.001671 16 O 0.001380 -0.000026 0.000212 -0.001376 -0.000113 -0.000041 17 O -0.000079 0.000123 -0.000365 -0.000059 0.000064 0.000148 18 H -0.000179 -0.000022 0.000155 -0.000120 0.000045 -0.000019 19 O 0.013081 -0.001622 -0.000542 0.007655 -0.002608 -0.010151 20 O -0.000640 -0.000113 0.000317 0.002278 0.000376 -0.000551 13 14 15 16 17 18 1 H 0.000025 -0.000016 0.000049 -0.000156 0.000001 -0.000015 2 C -0.000075 0.000286 -0.000172 -0.000221 -0.000100 -0.000019 3 H 0.000010 -0.000056 0.000120 -0.000395 0.000052 -0.000009 4 H -0.000006 0.000012 -0.000007 -0.000173 -0.000013 -0.000005 5 C 0.000296 -0.000786 0.000172 -0.000490 0.000090 0.000076 6 H -0.000012 -0.000014 -0.000047 0.000211 0.000108 0.000000 7 C 0.003019 0.000597 0.000278 0.001380 -0.000079 -0.000179 8 H 0.001150 -0.000420 0.000762 -0.000026 0.000123 -0.000022 9 H -0.000633 0.000789 -0.000539 0.000212 -0.000365 0.000155 10 C -0.001656 -0.007645 0.002946 -0.001376 -0.000059 -0.000120 11 H 0.000584 -0.002177 0.002376 -0.000113 0.000064 0.000045 12 C -0.001274 0.006393 -0.001671 -0.000041 0.000148 -0.000019 13 H -0.000546 0.001575 -0.000754 -0.000014 0.000000 -0.000001 14 H 0.001575 -0.000804 0.002241 0.000003 0.000024 0.000008 15 H -0.000754 0.002241 -0.005215 -0.000014 0.000012 -0.000009 16 O -0.000014 0.000003 -0.000014 0.001014 -0.000094 -0.000053 17 O 0.000000 0.000024 0.000012 -0.000094 -0.000055 0.000062 18 H -0.000001 0.000008 -0.000009 -0.000053 0.000062 0.000058 19 O 0.000491 0.002001 -0.004414 0.000967 -0.000065 0.000039 20 O -0.001871 -0.000265 0.000474 -0.000450 0.000061 -0.000010 19 20 1 H -0.002682 0.001374 2 C -0.001271 0.003879 3 H -0.005802 0.003358 4 H -0.001114 0.000384 5 C -0.005444 -0.002032 6 H 0.001482 -0.000309 7 C 0.013081 -0.000640 8 H -0.001622 -0.000113 9 H -0.000542 0.000317 10 C 0.007655 0.002278 11 H -0.002608 0.000376 12 C -0.010151 -0.000551 13 H 0.000491 -0.001871 14 H 0.002001 -0.000265 15 H -0.004414 0.000474 16 O 0.000967 -0.000450 17 O -0.000065 0.000061 18 H 0.000039 -0.000010 19 O 0.467072 -0.166756 20 O -0.166756 0.864863 Mulliken charges and spin densities: 1 2 1 H 0.298155 0.001227 2 C -1.044777 -0.000913 3 H 0.311336 0.001307 4 H 0.164833 0.000218 5 C 0.425189 -0.001661 6 H 0.433205 0.000284 7 C -0.546761 0.005458 8 H 0.374249 -0.000702 9 H 0.248027 -0.000591 10 C 0.706315 -0.004548 11 H 0.308353 -0.003333 12 C -1.157262 0.009852 13 H 0.244131 0.000308 14 H 0.269541 0.001746 15 H 0.266825 -0.003411 16 O -0.511101 0.000172 17 O -0.283242 -0.000084 18 H 0.134622 -0.000017 19 O -0.230111 0.290319 20 O -0.411526 0.704369 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.270453 0.001839 5 C 0.858394 -0.001376 7 C 0.075515 0.004165 10 C 1.014668 -0.007881 12 C -0.376766 0.008495 16 O -0.511101 0.000172 17 O -0.148620 -0.000101 19 O -0.230111 0.290319 20 O -0.411526 0.704369 Electronic spatial extent (au): = 1431.7404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8497 Y= -0.9632 Z= 1.8053 Tot= 3.5082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5999 YY= -54.2993 ZZ= -55.2519 XY= 4.6574 XZ= -0.1950 YZ= 0.6007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7838 YY= 0.0844 ZZ= -0.8682 XY= 4.6574 XZ= -0.1950 YZ= 0.6007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.1713 YYY= 1.4897 ZZZ= -2.3469 XYY= 2.8246 XXY= -16.4739 XXZ= 1.5835 XZZ= 0.0663 YZZ= 0.5940 YYZ= -0.9992 XYZ= -0.2853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -921.6365 YYYY= -519.8549 ZZZZ= -180.2143 XXXY= -30.8849 XXXZ= -31.6827 YYYX= -14.1257 YYYZ= 0.7468 ZZZX= -4.2841 ZZZY= 1.0550 XXYY= -265.2936 XXZZ= -212.1379 YYZZ= -117.6381 XXYZ= 9.8321 YYXZ= -1.6102 ZZXY= -5.8608 N-N= 5.008273745365D+02 E-N=-2.168733154723D+03 KE= 4.950209337180D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00012 0.52407 0.18700 0.17481 2 C(13) 0.00018 0.20027 0.07146 0.06680 3 H(1) 0.00010 0.46000 0.16414 0.15344 4 H(1) 0.00021 0.93538 0.33377 0.31201 5 C(13) -0.00031 -0.34644 -0.12362 -0.11556 6 H(1) -0.00002 -0.08667 -0.03093 -0.02891 7 C(13) 0.00035 0.39201 0.13988 0.13076 8 H(1) -0.00021 -0.93574 -0.33390 -0.31213 9 H(1) -0.00030 -1.36174 -0.48590 -0.45423 10 C(13) -0.01031 -11.59202 -4.13632 -3.86668 11 H(1) 0.00284 12.69795 4.53094 4.23558 12 C(13) 0.00614 6.89833 2.46150 2.30104 13 H(1) -0.00019 -0.85934 -0.30663 -0.28665 14 H(1) -0.00003 -0.15261 -0.05445 -0.05090 15 H(1) -0.00030 -1.33434 -0.47613 -0.44509 16 O(17) 0.00034 -0.20361 -0.07265 -0.06792 17 O(17) 0.00000 -0.00051 -0.00018 -0.00017 18 H(1) 0.00000 0.00922 0.00329 0.00308 19 O(17) 0.04094 -24.81682 -8.85526 -8.27800 20 O(17) 0.03959 -23.99764 -8.56295 -8.00475 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002648 -0.000798 -0.001850 2 Atom 0.005674 -0.002251 -0.003423 3 Atom 0.007681 -0.002687 -0.004994 4 Atom 0.002331 -0.000781 -0.001550 5 Atom 0.005082 -0.002755 -0.002327 6 Atom 0.002324 -0.001412 -0.000912 7 Atom 0.004562 -0.002979 -0.001583 8 Atom 0.001867 -0.004005 0.002138 9 Atom 0.001780 -0.000222 -0.001558 10 Atom 0.003183 0.007121 -0.010304 11 Atom 0.006961 -0.000635 -0.006326 12 Atom -0.005276 0.020745 -0.015469 13 Atom -0.004867 0.005710 -0.000843 14 Atom -0.001299 0.005071 -0.003772 15 Atom -0.006844 0.014141 -0.007297 16 Atom 0.004686 -0.002109 -0.002577 17 Atom 0.001709 -0.000693 -0.001015 18 Atom 0.001131 -0.000477 -0.000654 19 Atom 0.296082 0.123020 -0.419102 20 Atom 0.505406 0.228322 -0.733728 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004212 0.003212 0.002090 2 Atom 0.003507 0.000784 0.000396 3 Atom 0.006784 -0.001904 -0.001433 4 Atom 0.001782 0.000297 0.000094 5 Atom -0.000785 0.001718 -0.000111 6 Atom -0.000201 0.001351 -0.000090 7 Atom -0.004803 0.005865 -0.002432 8 Atom -0.002368 0.006971 -0.002849 9 Atom -0.003068 0.001962 -0.001432 10 Atom -0.012324 0.002780 0.000457 11 Atom -0.012746 -0.005761 0.005692 12 Atom 0.011995 0.004119 0.002480 13 Atom 0.000034 -0.000542 -0.006155 14 Atom -0.003334 0.000005 0.000172 15 Atom 0.000458 0.001854 0.000244 16 Atom 0.000031 -0.000377 0.000103 17 Atom -0.001087 -0.000043 0.000071 18 Atom -0.000560 -0.000037 0.000010 19 Atom 0.990092 -0.719736 -0.629819 20 Atom 1.856441 -1.259915 -1.136494 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -1.944 -0.694 -0.648 -0.6299 0.7214 0.2878 1 H(1) Bbb -0.0035 -1.852 -0.661 -0.618 -0.1365 -0.4676 0.8733 Bcc 0.0071 3.796 1.354 1.266 0.7645 0.5109 0.3931 Baa -0.0036 -0.488 -0.174 -0.163 -0.2564 0.8016 -0.5401 2 C(13) Bbb -0.0034 -0.461 -0.165 -0.154 -0.2576 0.4819 0.8375 Bcc 0.0071 0.949 0.339 0.317 0.9316 0.3538 0.0830 Baa -0.0062 -3.334 -1.190 -1.112 -0.3487 0.8353 0.4250 3 H(1) Bbb -0.0051 -2.733 -0.975 -0.912 0.3063 -0.3271 0.8940 Bcc 0.0114 6.066 2.165 2.024 0.8858 0.4419 -0.1418 Baa -0.0016 -0.864 -0.308 -0.288 -0.3657 0.7102 0.6015 4 H(1) Bbb -0.0015 -0.823 -0.294 -0.274 0.2014 -0.5706 0.7962 Bcc 0.0032 1.686 0.602 0.563 0.9087 0.4124 0.0656 Baa -0.0029 -0.383 -0.137 -0.128 0.1664 0.9229 -0.3472 5 C(13) Bbb -0.0027 -0.360 -0.128 -0.120 -0.1643 0.3732 0.9131 Bcc 0.0055 0.743 0.265 0.248 0.9723 -0.0949 0.2138 Baa -0.0014 -0.764 -0.273 -0.255 -0.1193 0.8786 0.4623 6 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 -0.3231 -0.4747 0.8187 Bcc 0.0028 1.508 0.538 0.503 0.9388 -0.0517 0.3405 Baa -0.0055 -0.741 -0.264 -0.247 0.5859 0.6660 -0.4617 7 C(13) Bbb -0.0048 -0.640 -0.228 -0.213 -0.1406 0.6446 0.7515 Bcc 0.0103 1.380 0.492 0.460 0.7981 -0.3754 0.4713 Baa -0.0053 -2.812 -1.003 -0.938 -0.3741 0.6915 0.6179 8 H(1) Bbb -0.0047 -2.498 -0.891 -0.833 0.6379 0.6755 -0.3698 Bcc 0.0100 5.310 1.895 1.771 0.6732 -0.2559 0.6938 Baa -0.0025 -1.318 -0.470 -0.440 -0.1194 0.4121 0.9033 9 H(1) Bbb -0.0024 -1.305 -0.466 -0.435 0.6417 0.7263 -0.2465 Bcc 0.0049 2.624 0.936 0.875 0.7576 -0.5502 0.3512 Baa -0.0117 -1.571 -0.560 -0.524 -0.3951 -0.2799 0.8750 10 C(13) Bbb -0.0060 -0.806 -0.287 -0.269 0.6473 0.5911 0.4813 Bcc 0.0177 2.376 0.848 0.793 -0.6519 0.7565 -0.0524 Baa -0.0107 -5.734 -2.046 -1.913 0.4078 0.7806 -0.4736 11 H(1) Bbb -0.0083 -4.407 -1.573 -1.470 0.5102 0.2354 0.8272 Bcc 0.0190 10.141 3.619 3.383 0.7572 -0.5790 -0.3023 Baa -0.0170 -2.285 -0.815 -0.762 -0.3860 0.0621 0.9204 12 C(13) Bbb -0.0088 -1.175 -0.419 -0.392 0.8453 -0.3756 0.3799 Bcc 0.0258 3.460 1.235 1.154 0.3694 0.9247 0.0925 Baa -0.0052 -2.766 -0.987 -0.923 0.8216 0.2784 0.4974 13 H(1) Bbb -0.0042 -2.257 -0.805 -0.753 -0.5696 0.4341 0.6979 Bcc 0.0094 5.022 1.792 1.675 0.0216 0.8567 -0.5153 Baa -0.0038 -2.017 -0.720 -0.673 -0.0570 -0.0408 0.9975 14 H(1) Bbb -0.0027 -1.451 -0.518 -0.484 0.9177 0.3912 0.0684 Bcc 0.0065 3.468 1.237 1.157 -0.3931 0.9194 0.0152 Baa -0.0089 -4.770 -1.702 -1.591 -0.6634 0.0053 0.7483 15 H(1) Bbb -0.0052 -2.783 -0.993 -0.928 0.7479 -0.0261 0.6633 Bcc 0.0142 7.552 2.695 2.519 0.0230 0.9996 0.0133 Baa -0.0026 0.189 0.068 0.063 0.0514 -0.2014 0.9782 16 O(17) Bbb -0.0021 0.151 0.054 0.050 0.0067 0.9795 0.2013 Bcc 0.0047 -0.341 -0.122 -0.114 0.9987 0.0038 -0.0517 Baa -0.0011 0.082 0.029 0.027 0.3222 0.8583 -0.3994 17 O(17) Bbb -0.0010 0.072 0.026 0.024 0.1615 0.3658 0.9166 Bcc 0.0021 -0.154 -0.055 -0.051 0.9328 -0.3598 -0.0208 Baa -0.0007 -0.350 -0.125 -0.117 0.1493 0.4164 0.8968 18 H(1) Bbb -0.0007 -0.348 -0.124 -0.116 0.2603 0.8584 -0.4419 Bcc 0.0013 0.697 0.249 0.233 0.9539 -0.2995 -0.0198 Baa -0.8666 62.706 22.375 20.917 0.4594 0.1019 0.8824 19 O(17) Bbb -0.7795 56.406 20.127 18.815 -0.5813 0.7856 0.2119 Bcc 1.6461 -119.113 -42.502 -39.732 0.6716 0.6103 -0.4202 Baa -1.5223 110.151 39.305 36.742 0.6604 -0.2380 0.7122 20 O(17) Bbb -1.4772 106.892 38.142 35.655 -0.3414 0.7495 0.5671 Bcc 2.9995 -217.043 -77.446 -72.398 0.6688 0.6177 -0.4137 --------------------------------------------------------------------------------- 1\1\GINC-NODE351\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.4715603 076,2.3789347532,1.040666421\C,0.971526337,1.9357555846,0.1810494594\H ,0.2921181427,1.9901049907,-0.6680381953\H,1.8611816356,2.5187748623,- 0.0500995949\C,1.3489558661,0.4994484475,0.4909541356\H,2.1205898837,0 .4819050359,1.2673570888\C,0.1947210888,-0.3886641903,0.9490204992\H,- 0.1709803672,-0.032462791,1.9149516354\H,0.587616142,-1.3912260017,1.1 130676843\C,-0.9739773766,-0.4857211706,-0.0153912025\H,-0.6419204036, -0.3883596741,-1.0487036826\C,-1.8042731504,-1.7378579425,0.1660216586 \H,-2.1240298629,-1.8425264343,1.2034740731\H,-1.2092646265,-2.6095201 828,-0.1041286048\H,-2.6828722342,-1.7044572708,-0.4753370746\O,1.9251 13419,0.0122786648,-0.7198478391\O,2.4850641284,-1.2745593711,-0.46803 29482\H,3.4254731218,-1.0850922726,-0.5409506114\O,-1.817832308,0.6819 361921,0.2493651404\O,-2.6495997434,0.9175997707,-0.7204660422\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.866236\S2=0.754636\S2-1=0.\S2A=0. 750014\RMSD=3.974e-09\RMSF=1.616e-05\Dipole=1.1234303,-0.4078654,0.690 3915\Quadrupole=0.7405395,-0.1028502,-0.6376892,3.4540711,-0.143926,0. 3954564\PG=C01 [X(C5H11O4)]\\@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 2 days 3 hours 49 minutes 55.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 03:29:10 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r028.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.4715603076,2.3789347532,1.040666421 C,0,0.971526337,1.9357555846,0.1810494594 H,0,0.2921181427,1.9901049907,-0.6680381953 H,0,1.8611816356,2.5187748623,-0.0500995949 C,0,1.3489558661,0.4994484475,0.4909541356 H,0,2.1205898837,0.4819050359,1.2673570888 C,0,0.1947210888,-0.3886641903,0.9490204992 H,0,-0.1709803672,-0.032462791,1.9149516354 H,0,0.587616142,-1.3912260017,1.1130676843 C,0,-0.9739773766,-0.4857211706,-0.0153912025 H,0,-0.6419204036,-0.3883596741,-1.0487036826 C,0,-1.8042731504,-1.7378579425,0.1660216586 H,0,-2.1240298629,-1.8425264343,1.2034740731 H,0,-1.2092646265,-2.6095201828,-0.1041286048 H,0,-2.6828722342,-1.7044572708,-0.4753370746 O,0,1.925113419,0.0122786648,-0.7198478391 O,0,2.4850641284,-1.2745593711,-0.4680329482 H,0,3.4254731218,-1.0850922726,-0.5409506114 O,0,-1.817832308,0.6819361921,0.2493651404 O,0,-2.6495997434,0.9175997707,-0.7204660422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0888 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5171 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5267 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4267 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5183 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5133 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4648 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4258 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9621 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2992 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.9904 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9639 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.7766 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5219 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.2112 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3128 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.5969 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 115.0844 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.5014 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.1057 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.1659 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.1814 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.1882 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.9336 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.375 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.7188 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.9512 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.329 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.2255 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.5194 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 106.1211 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.7802 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 106.0047 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 108.7733 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.7501 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.4291 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2978 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6161 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0768 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.6238 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.4761 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.1136 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.2403 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -67.221 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 54.8444 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 177.0629 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 173.3323 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -64.6023 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 57.6162 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 52.8675 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 174.933 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -62.8486 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -65.7962 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 178.5597 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 57.2725 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 57.0695 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -58.5746 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -179.8618 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 175.6554 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 60.0113 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -61.2759 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 171.8321 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 55.1219 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -63.4278 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 30.9901 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 156.7308 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -83.8536 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 154.1843 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -80.075 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 39.3406 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -90.0832 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 35.6576 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 155.0731 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 53.1879 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -66.5226 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 174.0369 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 179.1651 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 59.4546 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -59.9859 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -64.702 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 175.5875 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 56.1471 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 162.974 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 44.6173 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -74.5477 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -110.8172 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 0.471560 2.378935 1.040666 2 6 0 0.971526 1.935756 0.181049 3 1 0 0.292118 1.990105 -0.668038 4 1 0 1.861182 2.518775 -0.050100 5 6 0 1.348956 0.499448 0.490954 6 1 0 2.120590 0.481905 1.267357 7 6 0 0.194721 -0.388664 0.949020 8 1 0 -0.170980 -0.032463 1.914952 9 1 0 0.587616 -1.391226 1.113068 10 6 0 -0.973977 -0.485721 -0.015391 11 1 0 -0.641920 -0.388360 -1.048704 12 6 0 -1.804273 -1.737858 0.166022 13 1 0 -2.124030 -1.842526 1.203474 14 1 0 -1.209265 -2.609520 -0.104129 15 1 0 -2.682872 -1.704457 -0.475337 16 8 0 1.925113 0.012279 -0.719848 17 8 0 2.485064 -1.274559 -0.468033 18 1 0 3.425473 -1.085092 -0.540951 19 8 0 -1.817832 0.681936 0.249365 20 8 0 -2.649600 0.917600 -0.720466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088722 0.000000 3 H 1.761550 1.088806 0.000000 4 H 1.772110 1.088498 1.767286 0.000000 5 C 2.145804 1.517060 2.163845 2.152393 0.000000 6 H 2.523769 2.148044 3.060021 2.439636 1.094773 7 C 2.782920 2.568294 2.878004 3.496932 1.526705 8 H 2.644252 2.861053 3.313167 3.807876 2.149629 9 H 3.772641 3.476327 3.833152 4.273527 2.131036 10 C 3.378031 3.112414 2.856337 4.131141 2.573512 11 H 3.641871 3.084966 2.583492 3.964109 2.668771 12 C 4.784601 4.604424 4.357547 5.621494 3.879945 13 H 4.958259 4.990314 4.901978 6.039396 4.249019 14 H 5.387060 5.049426 4.871211 5.977455 4.069926 15 H 5.377992 5.199675 4.747367 6.218114 4.695376 16 O 3.288356 2.328241 2.565376 2.595221 1.426651 17 O 4.436033 3.608078 3.937899 3.866947 2.314628 18 H 4.819398 3.958366 4.392141 3.959268 2.808473 19 O 2.957580 3.058963 2.646663 4.122960 3.181228 20 O 3.870236 3.868065 3.131568 4.833250 4.198909 6 7 8 9 10 6 H 0.000000 7 C 2.137335 0.000000 8 H 2.436236 1.092538 0.000000 9 H 2.425373 1.089224 1.750635 0.000000 10 C 3.486845 1.518343 2.139269 2.128834 0.000000 11 H 3.708499 2.165842 3.021870 2.681559 1.089714 12 C 4.641642 2.535624 2.938499 2.595801 1.513324 13 H 4.839820 2.748648 2.756253 2.750431 2.156194 14 H 4.746137 2.830636 3.434522 2.488893 2.138634 15 H 5.557914 3.469964 3.849500 3.649279 2.148765 16 O 2.051278 2.437239 3.367162 2.668015 3.024730 17 O 2.495914 2.835229 3.778358 2.472610 3.576607 18 H 2.725468 3.625298 4.480398 3.298928 4.471087 19 O 4.072774 2.384549 2.448809 3.290922 1.464790 20 O 5.186133 3.547347 3.740535 4.378594 2.296552 11 12 13 14 15 11 H 0.000000 12 C 2.155868 0.000000 13 H 3.063259 1.090645 0.000000 14 H 2.479447 1.089409 1.770565 0.000000 15 H 2.495265 1.088298 1.774760 1.768744 0.000000 16 O 2.618839 4.213795 4.851292 4.132465 4.923464 17 O 3.301600 4.360629 4.935612 3.944948 5.185791 18 H 4.157757 5.317533 5.866320 4.898519 6.140016 19 O 2.052629 2.421267 2.716062 3.365858 2.639765 20 O 2.417446 2.924362 3.405300 3.859406 2.633701 16 17 18 19 20 16 O 0.000000 17 O 1.425801 0.000000 18 H 1.867433 0.962073 0.000000 19 O 3.923959 4.780947 5.589207 0.000000 20 O 4.663433 5.588744 6.399181 1.299210 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 0.400102 2.393587 1.025305 2 6 0 0.924409 1.959329 0.175695 3 1 0 0.257981 1.994756 -0.684606 4 1 0 1.803826 2.562311 -0.043089 5 6 0 1.330279 0.533373 0.497241 6 1 0 2.089228 0.536660 1.286237 7 6 0 0.189814 -0.380057 0.939748 8 1 0 -0.199993 -0.029227 1.898189 9 1 0 0.603368 -1.372529 1.114048 10 6 0 -0.960253 -0.507899 -0.043292 11 1 0 -0.613609 -0.406318 -1.071394 12 6 0 -1.763819 -1.778586 0.129300 13 1 0 -2.098065 -1.887168 1.161771 14 1 0 -1.144158 -2.636938 -0.127728 15 1 0 -2.632284 -1.768070 -0.526483 16 8 0 1.937559 0.055718 -0.702088 17 8 0 2.523324 -1.216718 -0.436207 18 1 0 3.460102 -1.005437 -0.494442 19 8 0 -1.835513 0.640493 0.203133 20 8 0 -2.656505 0.853183 -0.781083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3672847 1.0318543 0.8282758 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 500.8394845770 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 = 500.8273745365 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r028.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) = -497.866235952 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 0.78520982D+02 **** Warning!!: The largest beta MO coefficient is 0.79982470D+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= 6.05D+01 1.49D+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= 9.26D+00 3.37D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.75D-01 1.33D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.42D-03 6.94D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 8.77D-05 8.37D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 8.68D-07 8.23D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 8.59D-09 7.97D-06. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.03D-11 7.38D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.50D-13 5.84D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 7.02D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.24D-15 4.71D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.01D-15 4.41D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 9.25D-15 6.45D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-15 2.10D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 8.55D-15 6.04D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 3.23D-15 3.36D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 7.24D-15 5.01D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.43D-14 8.15D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 4.54D-15 5.21D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-14 7.40D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 7.55D-15 7.08D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-14 6.30D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 5.21D-15 5.42D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 8.46D-15 5.46D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 3.95D-15 4.00D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-14 7.68D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 3.12D-15 3.62D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-14 8.45D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 4.26D-15 3.80D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 9.73D-15 5.26D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 5.20D-15 4.35D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-14 5.38D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-14 8.63D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 6.07D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 9.99D-15 6.33D-09. 2 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 543 with 63 vectors. Isotropic polarizability for W= 0.000000 83.27 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 -- -19.36813 -19.32057 -19.31854 -19.31689 -10.35323 Alpha occ. eigenvalues -- -10.35246 -10.29673 -10.28619 -10.28420 -1.30343 Alpha occ. eigenvalues -- -1.24452 -1.03123 -0.98879 -0.88332 -0.85346 Alpha occ. eigenvalues -- -0.80264 -0.72144 -0.68589 -0.63274 -0.62671 Alpha occ. eigenvalues -- -0.59741 -0.59029 -0.57152 -0.55808 -0.52758 Alpha occ. eigenvalues -- -0.51316 -0.49148 -0.48481 -0.48355 -0.47705 Alpha occ. eigenvalues -- -0.45191 -0.44471 -0.42455 -0.39780 -0.36443 Alpha occ. eigenvalues -- -0.36258 -0.35862 Alpha virt. eigenvalues -- 0.02557 0.03614 0.03725 0.04140 0.05549 Alpha virt. eigenvalues -- 0.05695 0.05739 0.06089 0.06880 0.07974 Alpha virt. eigenvalues -- 0.08366 0.09638 0.09876 0.10697 0.11302 Alpha virt. eigenvalues -- 0.11885 0.12178 0.12297 0.12854 0.13531 Alpha virt. eigenvalues -- 0.13845 0.14025 0.14375 0.14870 0.15072 Alpha virt. eigenvalues -- 0.15519 0.15860 0.16207 0.17197 0.17922 Alpha virt. eigenvalues -- 0.18295 0.19133 0.19545 0.20010 0.20543 Alpha virt. eigenvalues -- 0.21469 0.21702 0.22080 0.22288 0.22721 Alpha virt. eigenvalues -- 0.22911 0.24127 0.24530 0.24905 0.25484 Alpha virt. eigenvalues -- 0.25778 0.26565 0.26645 0.27706 0.27948 Alpha virt. eigenvalues -- 0.28650 0.29239 0.29743 0.30171 0.30697 Alpha virt. eigenvalues -- 0.31389 0.31910 0.32486 0.32702 0.33120 Alpha virt. eigenvalues -- 0.33769 0.34389 0.35128 0.35281 0.35627 Alpha virt. eigenvalues -- 0.36649 0.36966 0.37150 0.37536 0.37869 Alpha virt. eigenvalues -- 0.38382 0.38548 0.39560 0.39775 0.40098 Alpha virt. eigenvalues -- 0.40821 0.40990 0.41197 0.42080 0.42590 Alpha virt. eigenvalues -- 0.42889 0.43707 0.43844 0.44214 0.44892 Alpha virt. eigenvalues -- 0.45745 0.46103 0.46406 0.47310 0.47437 Alpha virt. eigenvalues -- 0.48091 0.48511 0.48653 0.49616 0.49981 Alpha virt. eigenvalues -- 0.50296 0.50582 0.51663 0.51921 0.52377 Alpha virt. eigenvalues -- 0.53311 0.54066 0.54676 0.54927 0.55223 Alpha virt. eigenvalues -- 0.56160 0.56249 0.56816 0.57595 0.58588 Alpha virt. eigenvalues -- 0.58927 0.59819 0.60569 0.61186 0.61559 Alpha virt. eigenvalues -- 0.61724 0.62720 0.63556 0.63884 0.65251 Alpha virt. eigenvalues -- 0.65641 0.66771 0.66977 0.68748 0.69456 Alpha virt. eigenvalues -- 0.69624 0.70606 0.72930 0.73273 0.73477 Alpha virt. eigenvalues -- 0.74031 0.75103 0.75918 0.76088 0.76714 Alpha virt. eigenvalues -- 0.77336 0.77981 0.78750 0.79778 0.80298 Alpha virt. eigenvalues -- 0.80384 0.81321 0.81443 0.81988 0.82817 Alpha virt. eigenvalues -- 0.83121 0.83549 0.83949 0.84957 0.85993 Alpha virt. eigenvalues -- 0.86659 0.87614 0.87948 0.88745 0.88999 Alpha virt. eigenvalues -- 0.89610 0.89888 0.90335 0.91772 0.91978 Alpha virt. eigenvalues -- 0.93116 0.93172 0.94325 0.94728 0.95425 Alpha virt. eigenvalues -- 0.96309 0.96414 0.96635 0.97783 0.97843 Alpha virt. eigenvalues -- 0.98882 0.99278 0.99797 1.00333 1.01245 Alpha virt. eigenvalues -- 1.02091 1.02496 1.03053 1.03381 1.04254 Alpha virt. eigenvalues -- 1.04703 1.05224 1.06246 1.06810 1.07354 Alpha virt. eigenvalues -- 1.08218 1.08970 1.10343 1.10923 1.11547 Alpha virt. eigenvalues -- 1.11913 1.12936 1.13403 1.14531 1.14846 Alpha virt. eigenvalues -- 1.15272 1.16482 1.17468 1.17629 1.18534 Alpha virt. eigenvalues -- 1.18719 1.19458 1.19829 1.20935 1.21127 Alpha virt. eigenvalues -- 1.21769 1.23069 1.24321 1.24761 1.25331 Alpha virt. eigenvalues -- 1.26774 1.27506 1.28038 1.29628 1.30171 Alpha virt. eigenvalues -- 1.31889 1.32447 1.32845 1.33819 1.34179 Alpha virt. eigenvalues -- 1.35500 1.35784 1.36878 1.37337 1.38126 Alpha virt. eigenvalues -- 1.38805 1.40145 1.40936 1.42369 1.43199 Alpha virt. eigenvalues -- 1.43859 1.43988 1.45086 1.45677 1.47154 Alpha virt. eigenvalues -- 1.47640 1.48124 1.48983 1.50405 1.50576 Alpha virt. eigenvalues -- 1.50970 1.52001 1.52934 1.53565 1.53814 Alpha virt. eigenvalues -- 1.55214 1.56102 1.56445 1.56991 1.57827 Alpha virt. eigenvalues -- 1.58074 1.59289 1.59639 1.60571 1.60743 Alpha virt. eigenvalues -- 1.61912 1.62711 1.63552 1.63838 1.65128 Alpha virt. eigenvalues -- 1.65685 1.66240 1.67853 1.68371 1.68648 Alpha virt. eigenvalues -- 1.69162 1.70252 1.70347 1.71759 1.72657 Alpha virt. eigenvalues -- 1.73815 1.73916 1.74462 1.75721 1.76097 Alpha virt. eigenvalues -- 1.77825 1.79035 1.79797 1.80944 1.81724 Alpha virt. eigenvalues -- 1.82816 1.84361 1.84745 1.85007 1.86046 Alpha virt. eigenvalues -- 1.86269 1.86845 1.87945 1.88444 1.89666 Alpha virt. eigenvalues -- 1.89948 1.90943 1.93145 1.94185 1.95311 Alpha virt. eigenvalues -- 1.95601 1.96302 1.98315 1.98758 2.00087 Alpha virt. eigenvalues -- 2.00590 2.02702 2.04012 2.04500 2.05970 Alpha virt. eigenvalues -- 2.06714 2.08162 2.09179 2.10114 2.10641 Alpha virt. eigenvalues -- 2.11233 2.11636 2.12447 2.13160 2.14536 Alpha virt. eigenvalues -- 2.15590 2.16207 2.17639 2.18185 2.19571 Alpha virt. eigenvalues -- 2.20777 2.23094 2.23633 2.24159 2.25109 Alpha virt. eigenvalues -- 2.26224 2.28259 2.28971 2.30491 2.30812 Alpha virt. eigenvalues -- 2.32291 2.33312 2.34179 2.35905 2.36097 Alpha virt. eigenvalues -- 2.36862 2.38214 2.38554 2.40429 2.40567 Alpha virt. eigenvalues -- 2.42765 2.44913 2.45425 2.47308 2.47828 Alpha virt. eigenvalues -- 2.49371 2.50594 2.53005 2.55641 2.56513 Alpha virt. eigenvalues -- 2.58047 2.58197 2.61103 2.63283 2.64341 Alpha virt. eigenvalues -- 2.66579 2.68319 2.68435 2.69898 2.72229 Alpha virt. eigenvalues -- 2.74074 2.75414 2.75933 2.78871 2.80347 Alpha virt. eigenvalues -- 2.82513 2.83079 2.86142 2.87748 2.89747 Alpha virt. eigenvalues -- 2.91354 2.94313 2.94914 2.96379 3.00176 Alpha virt. eigenvalues -- 3.01282 3.02382 3.04109 3.06981 3.10332 Alpha virt. eigenvalues -- 3.11116 3.14453 3.17049 3.18993 3.19968 Alpha virt. eigenvalues -- 3.22269 3.22923 3.23957 3.25679 3.27815 Alpha virt. eigenvalues -- 3.28400 3.30649 3.31761 3.32890 3.35410 Alpha virt. eigenvalues -- 3.37490 3.39177 3.41403 3.41956 3.43420 Alpha virt. eigenvalues -- 3.45006 3.45724 3.46846 3.48321 3.48840 Alpha virt. eigenvalues -- 3.51232 3.51405 3.53420 3.54135 3.55998 Alpha virt. eigenvalues -- 3.56979 3.58108 3.58315 3.61306 3.62343 Alpha virt. eigenvalues -- 3.63288 3.64252 3.64735 3.66674 3.67896 Alpha virt. eigenvalues -- 3.69391 3.71225 3.71768 3.72946 3.73987 Alpha virt. eigenvalues -- 3.74752 3.76598 3.77865 3.78697 3.79615 Alpha virt. eigenvalues -- 3.82588 3.84046 3.84593 3.86947 3.87771 Alpha virt. eigenvalues -- 3.88593 3.90554 3.92429 3.93468 3.94192 Alpha virt. eigenvalues -- 3.95806 3.97101 3.99007 3.99636 4.01128 Alpha virt. eigenvalues -- 4.04139 4.04637 4.05445 4.06410 4.07600 Alpha virt. eigenvalues -- 4.08056 4.08629 4.11258 4.11466 4.11817 Alpha virt. eigenvalues -- 4.13937 4.15146 4.16549 4.18164 4.19058 Alpha virt. eigenvalues -- 4.19784 4.22989 4.23641 4.24565 4.27203 Alpha virt. eigenvalues -- 4.27793 4.32010 4.32909 4.33410 4.34730 Alpha virt. eigenvalues -- 4.36716 4.36786 4.39095 4.41955 4.42405 Alpha virt. eigenvalues -- 4.44001 4.45886 4.46889 4.48688 4.50451 Alpha virt. eigenvalues -- 4.50860 4.52516 4.53386 4.55037 4.57125 Alpha virt. eigenvalues -- 4.59105 4.61591 4.62236 4.63508 4.64654 Alpha virt. eigenvalues -- 4.66760 4.66941 4.68013 4.68881 4.72550 Alpha virt. eigenvalues -- 4.73618 4.74263 4.75143 4.78127 4.80220 Alpha virt. eigenvalues -- 4.81158 4.82766 4.83396 4.86393 4.88832 Alpha virt. eigenvalues -- 4.92944 4.94281 4.95487 4.96785 4.97751 Alpha virt. eigenvalues -- 4.99691 5.00389 5.01990 5.03299 5.05356 Alpha virt. eigenvalues -- 5.06890 5.08791 5.10983 5.11884 5.13623 Alpha virt. eigenvalues -- 5.14702 5.17431 5.17607 5.18946 5.19858 Alpha virt. eigenvalues -- 5.21290 5.22366 5.23963 5.25707 5.27634 Alpha virt. eigenvalues -- 5.28857 5.29917 5.31910 5.33932 5.36058 Alpha virt. eigenvalues -- 5.38050 5.40100 5.41355 5.46327 5.48524 Alpha virt. eigenvalues -- 5.51902 5.53775 5.55691 5.57688 5.60384 Alpha virt. eigenvalues -- 5.61976 5.63915 5.71432 5.73673 5.75499 Alpha virt. eigenvalues -- 5.79296 5.80593 5.83064 5.86053 5.89062 Alpha virt. eigenvalues -- 5.90775 5.91418 5.94705 5.96315 5.99749 Alpha virt. eigenvalues -- 6.00416 6.02805 6.05046 6.08401 6.11594 Alpha virt. eigenvalues -- 6.16059 6.22754 6.24596 6.26227 6.27745 Alpha virt. eigenvalues -- 6.29711 6.30731 6.34662 6.43432 6.43715 Alpha virt. eigenvalues -- 6.44426 6.47514 6.50056 6.50656 6.55500 Alpha virt. eigenvalues -- 6.56034 6.57045 6.61822 6.64132 6.65781 Alpha virt. eigenvalues -- 6.69099 6.70327 6.73619 6.74687 6.75938 Alpha virt. eigenvalues -- 6.79604 6.80725 6.81914 6.89166 6.91911 Alpha virt. eigenvalues -- 6.93036 6.97017 6.98568 7.00816 7.02154 Alpha virt. eigenvalues -- 7.06526 7.09981 7.10717 7.17232 7.20389 Alpha virt. eigenvalues -- 7.22011 7.26123 7.27219 7.29640 7.33186 Alpha virt. eigenvalues -- 7.40414 7.46662 7.48987 7.60670 7.71765 Alpha virt. eigenvalues -- 7.82267 7.83307 7.96962 8.20622 8.31933 Alpha virt. eigenvalues -- 8.37099 13.47634 14.97758 15.36844 15.61179 Alpha virt. eigenvalues -- 17.47087 17.64401 18.07668 18.39541 19.02719 Beta occ. eigenvalues -- -19.35912 -19.32056 -19.31854 -19.30018 -10.35357 Beta occ. eigenvalues -- -10.35246 -10.29672 -10.28591 -10.28420 -1.27492 Beta occ. eigenvalues -- -1.24450 -1.03091 -0.96472 -0.87289 -0.84585 Beta occ. eigenvalues -- -0.80224 -0.71615 -0.68366 -0.63196 -0.61401 Beta occ. eigenvalues -- -0.58663 -0.57709 -0.55822 -0.53869 -0.51714 Beta occ. eigenvalues -- -0.50885 -0.48772 -0.48386 -0.47771 -0.46956 Beta occ. eigenvalues -- -0.44672 -0.42942 -0.42351 -0.39682 -0.36367 Beta occ. eigenvalues -- -0.34372 Beta virt. eigenvalues -- -0.02728 0.02557 0.03639 0.03724 0.04197 Beta virt. eigenvalues -- 0.05571 0.05715 0.05775 0.06169 0.06936 Beta virt. eigenvalues -- 0.08062 0.08422 0.09647 0.09881 0.10735 Beta virt. eigenvalues -- 0.11318 0.11897 0.12215 0.12391 0.12871 Beta virt. eigenvalues -- 0.13565 0.13872 0.14137 0.14565 0.14934 Beta virt. eigenvalues -- 0.15084 0.15556 0.15910 0.16231 0.17305 Beta virt. eigenvalues -- 0.17997 0.18323 0.19187 0.19617 0.20152 Beta virt. eigenvalues -- 0.20625 0.21547 0.21815 0.22165 0.22498 Beta virt. eigenvalues -- 0.22922 0.23241 0.24392 0.24666 0.24943 Beta virt. eigenvalues -- 0.25581 0.25924 0.26604 0.26831 0.27794 Beta virt. eigenvalues -- 0.28019 0.28804 0.29433 0.29790 0.30261 Beta virt. eigenvalues -- 0.30885 0.31403 0.31945 0.32560 0.32785 Beta virt. eigenvalues -- 0.33246 0.33805 0.34426 0.35150 0.35277 Beta virt. eigenvalues -- 0.35642 0.36671 0.36996 0.37188 0.37574 Beta virt. eigenvalues -- 0.37914 0.38399 0.38640 0.39613 0.39819 Beta virt. eigenvalues -- 0.40112 0.40837 0.41031 0.41242 0.42129 Beta virt. eigenvalues -- 0.42633 0.42936 0.43734 0.43857 0.44247 Beta virt. eigenvalues -- 0.45001 0.45760 0.46158 0.46416 0.47313 Beta virt. eigenvalues -- 0.47461 0.48168 0.48529 0.48673 0.49667 Beta virt. eigenvalues -- 0.50035 0.50302 0.50594 0.51704 0.51950 Beta virt. eigenvalues -- 0.52403 0.53340 0.54122 0.54693 0.54938 Beta virt. eigenvalues -- 0.55281 0.56209 0.56316 0.56847 0.57616 Beta virt. eigenvalues -- 0.58637 0.58966 0.59876 0.60595 0.61219 Beta virt. eigenvalues -- 0.61584 0.61759 0.62780 0.63593 0.63982 Beta virt. eigenvalues -- 0.65348 0.65713 0.66821 0.67024 0.68785 Beta virt. eigenvalues -- 0.69508 0.69809 0.70658 0.72974 0.73330 Beta virt. eigenvalues -- 0.73526 0.74079 0.75157 0.75947 0.76143 Beta virt. eigenvalues -- 0.76811 0.77421 0.78029 0.78783 0.80018 Beta virt. eigenvalues -- 0.80366 0.80511 0.81419 0.81620 0.82150 Beta virt. eigenvalues -- 0.82897 0.83161 0.83664 0.84129 0.85004 Beta virt. eigenvalues -- 0.86048 0.86740 0.87718 0.88036 0.88883 Beta virt. eigenvalues -- 0.89039 0.89638 0.90040 0.90454 0.91813 Beta virt. eigenvalues -- 0.92041 0.93184 0.93227 0.94379 0.94796 Beta virt. eigenvalues -- 0.95487 0.96372 0.96587 0.96770 0.97819 Beta virt. eigenvalues -- 0.97890 0.98952 0.99344 0.99854 1.00385 Beta virt. eigenvalues -- 1.01292 1.02234 1.02580 1.03150 1.03447 Beta virt. eigenvalues -- 1.04285 1.04745 1.05337 1.06290 1.06847 Beta virt. eigenvalues -- 1.07543 1.08347 1.09006 1.10392 1.10938 Beta virt. eigenvalues -- 1.11606 1.11982 1.12975 1.13446 1.14564 Beta virt. eigenvalues -- 1.14925 1.15334 1.16570 1.17509 1.17648 Beta virt. eigenvalues -- 1.18567 1.18775 1.19537 1.19932 1.20984 Beta virt. eigenvalues -- 1.21163 1.21800 1.23117 1.24391 1.24790 Beta virt. eigenvalues -- 1.25375 1.26817 1.27555 1.28124 1.29670 Beta virt. eigenvalues -- 1.30244 1.31908 1.32534 1.32966 1.33833 Beta virt. eigenvalues -- 1.34235 1.35568 1.35880 1.37015 1.37425 Beta virt. eigenvalues -- 1.38160 1.38870 1.40229 1.41102 1.42486 Beta virt. eigenvalues -- 1.43286 1.43965 1.44184 1.45302 1.45810 Beta virt. eigenvalues -- 1.47221 1.47869 1.48158 1.49039 1.50459 Beta virt. eigenvalues -- 1.50668 1.51119 1.52128 1.52979 1.53600 Beta virt. eigenvalues -- 1.53874 1.55313 1.56190 1.56548 1.57119 Beta virt. eigenvalues -- 1.57862 1.58094 1.59392 1.59694 1.60595 Beta virt. eigenvalues -- 1.60834 1.61933 1.62815 1.63620 1.63873 Beta virt. eigenvalues -- 1.65173 1.65741 1.66298 1.67918 1.68454 Beta virt. eigenvalues -- 1.68702 1.69229 1.70322 1.70452 1.71824 Beta virt. eigenvalues -- 1.72759 1.73868 1.73991 1.74551 1.75774 Beta virt. eigenvalues -- 1.76197 1.77908 1.79163 1.79841 1.80996 Beta virt. eigenvalues -- 1.81798 1.82868 1.84400 1.84808 1.85083 Beta virt. eigenvalues -- 1.86075 1.86321 1.86920 1.88044 1.88467 Beta virt. eigenvalues -- 1.89777 1.90042 1.91013 1.93207 1.94264 Beta virt. eigenvalues -- 1.95395 1.95732 1.96375 1.98368 1.98902 Beta virt. eigenvalues -- 2.00155 2.00745 2.02885 2.04113 2.04871 Beta virt. eigenvalues -- 2.06165 2.06976 2.08334 2.09418 2.10380 Beta virt. eigenvalues -- 2.10733 2.11746 2.12056 2.12563 2.13692 Beta virt. eigenvalues -- 2.14777 2.15873 2.16377 2.18268 2.18694 Beta virt. eigenvalues -- 2.19894 2.21027 2.23446 2.24064 2.24345 Beta virt. eigenvalues -- 2.25412 2.26694 2.28385 2.29399 2.30674 Beta virt. eigenvalues -- 2.31029 2.33002 2.33438 2.34442 2.36044 Beta virt. eigenvalues -- 2.36247 2.37065 2.38370 2.38773 2.40630 Beta virt. eigenvalues -- 2.40914 2.43091 2.45371 2.45739 2.47496 Beta virt. eigenvalues -- 2.48362 2.49557 2.50828 2.53384 2.55793 Beta virt. eigenvalues -- 2.56753 2.58205 2.58420 2.61349 2.63620 Beta virt. eigenvalues -- 2.64575 2.66812 2.68583 2.68720 2.70169 Beta virt. eigenvalues -- 2.72490 2.74280 2.75562 2.76082 2.78992 Beta virt. eigenvalues -- 2.80676 2.82595 2.83244 2.86521 2.87942 Beta virt. eigenvalues -- 2.90033 2.91451 2.94456 2.95142 2.96623 Beta virt. eigenvalues -- 3.00240 3.01386 3.02573 3.04604 3.07393 Beta virt. eigenvalues -- 3.10541 3.11275 3.14769 3.17224 3.19173 Beta virt. eigenvalues -- 3.20278 3.22436 3.23038 3.24037 3.25814 Beta virt. eigenvalues -- 3.28274 3.28797 3.30913 3.31872 3.33034 Beta virt. eigenvalues -- 3.35965 3.37687 3.39377 3.41632 3.42156 Beta virt. eigenvalues -- 3.43483 3.45083 3.45750 3.46906 3.48466 Beta virt. eigenvalues -- 3.48968 3.51289 3.51510 3.53485 3.54172 Beta virt. eigenvalues -- 3.56051 3.57105 3.58255 3.58362 3.61384 Beta virt. eigenvalues -- 3.62419 3.63448 3.64303 3.64766 3.66750 Beta virt. eigenvalues -- 3.67954 3.69442 3.71246 3.71790 3.73014 Beta virt. eigenvalues -- 3.74038 3.74815 3.76641 3.77926 3.78730 Beta virt. eigenvalues -- 3.79697 3.82632 3.84077 3.84683 3.87035 Beta virt. eigenvalues -- 3.87815 3.88635 3.90623 3.92508 3.93526 Beta virt. eigenvalues -- 3.94265 3.95854 3.97132 3.99051 3.99762 Beta virt. eigenvalues -- 4.01269 4.04247 4.04674 4.05492 4.06497 Beta virt. eigenvalues -- 4.07683 4.08125 4.08687 4.11328 4.11497 Beta virt. eigenvalues -- 4.11874 4.14005 4.15291 4.16580 4.18315 Beta virt. eigenvalues -- 4.19114 4.19826 4.23109 4.23727 4.24636 Beta virt. eigenvalues -- 4.27269 4.27904 4.32094 4.33507 4.33913 Beta virt. eigenvalues -- 4.35076 4.36799 4.37724 4.39212 4.42003 Beta virt. eigenvalues -- 4.42554 4.44187 4.45974 4.47298 4.49199 Beta virt. eigenvalues -- 4.50488 4.51971 4.52552 4.53579 4.55079 Beta virt. eigenvalues -- 4.57229 4.59460 4.61957 4.62408 4.63553 Beta virt. eigenvalues -- 4.65061 4.67096 4.67197 4.68147 4.69130 Beta virt. eigenvalues -- 4.72737 4.73754 4.74462 4.75699 4.78382 Beta virt. eigenvalues -- 4.80449 4.81415 4.82889 4.83681 4.86470 Beta virt. eigenvalues -- 4.89045 4.93302 4.94359 4.95612 4.96941 Beta virt. eigenvalues -- 4.97795 4.99767 5.00445 5.02049 5.03334 Beta virt. eigenvalues -- 5.05415 5.06934 5.08879 5.11136 5.11907 Beta virt. eigenvalues -- 5.13726 5.14743 5.17517 5.17758 5.18993 Beta virt. eigenvalues -- 5.19933 5.21330 5.22474 5.24008 5.25777 Beta virt. eigenvalues -- 5.27737 5.28913 5.29948 5.31936 5.34046 Beta virt. eigenvalues -- 5.36089 5.38092 5.40148 5.41388 5.46411 Beta virt. eigenvalues -- 5.48571 5.51944 5.53834 5.55705 5.57751 Beta virt. eigenvalues -- 5.60444 5.62058 5.63941 5.71555 5.73723 Beta virt. eigenvalues -- 5.75602 5.79399 5.81041 5.83722 5.86183 Beta virt. eigenvalues -- 5.89368 5.91057 5.91653 5.95137 5.96722 Beta virt. eigenvalues -- 6.00056 6.01534 6.03149 6.05878 6.08782 Beta virt. eigenvalues -- 6.11897 6.16138 6.25302 6.26578 6.27165 Beta virt. eigenvalues -- 6.30107 6.31018 6.31702 6.35573 6.43683 Beta virt. eigenvalues -- 6.44715 6.45496 6.47973 6.50082 6.52601 Beta virt. eigenvalues -- 6.55971 6.56564 6.57730 6.61987 6.64559 Beta virt. eigenvalues -- 6.67688 6.70138 6.71590 6.74861 6.75377 Beta virt. eigenvalues -- 6.76128 6.80649 6.84803 6.86992 6.89321 Beta virt. eigenvalues -- 6.92163 6.94502 6.97083 6.98935 7.01848 Beta virt. eigenvalues -- 7.05571 7.08213 7.10337 7.10874 7.19423 Beta virt. eigenvalues -- 7.22358 7.23698 7.26744 7.27701 7.31952 Beta virt. eigenvalues -- 7.33675 7.41886 7.48684 7.50082 7.60678 Beta virt. eigenvalues -- 7.71774 7.82615 7.84019 7.98243 8.20628 Beta virt. eigenvalues -- 8.32859 8.37217 13.50462 14.97859 15.37310 Beta virt. eigenvalues -- 15.62003 17.47097 17.64406 18.07676 18.39546 Beta virt. eigenvalues -- 19.02727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.347294 0.349493 -0.010580 -0.006399 0.022530 0.004940 2 C 0.349493 6.091887 0.342354 0.521934 -0.233479 -0.161000 3 H -0.010580 0.342354 0.431576 -0.011851 -0.006775 -0.009933 4 H -0.006399 0.521934 -0.011851 0.413433 -0.077900 -0.025971 5 C 0.022530 -0.233479 -0.006775 -0.077900 5.678507 0.433474 6 H 0.004940 -0.161000 -0.009933 -0.025971 0.433474 0.588632 7 C 0.010705 0.079102 -0.060315 -0.002890 -0.122358 -0.079483 8 H -0.015241 0.031021 0.015359 0.005617 0.011400 -0.041002 9 H 0.006996 0.008016 -0.006565 -0.001991 -0.110191 -0.022305 10 C -0.001269 -0.044074 -0.007691 -0.000145 0.149685 0.015782 11 H -0.003749 -0.012834 0.003494 0.000736 0.018626 0.001257 12 C -0.000313 0.014350 0.009600 0.000614 -0.035004 0.001270 13 H -0.000373 -0.000351 0.000322 0.000047 0.004619 0.000326 14 H -0.000138 0.000515 0.000790 0.000017 0.002471 -0.000396 15 H 0.000322 0.003173 0.000276 0.000072 -0.004857 0.000208 16 O -0.008345 0.078911 0.027535 0.017646 -0.080198 -0.162178 17 O 0.000197 0.007641 -0.002547 0.002391 -0.086270 0.007748 18 H 0.000225 -0.006586 -0.001589 -0.000318 -0.001788 0.014623 19 O 0.004448 -0.029292 -0.037692 0.000649 0.016223 0.000663 20 O 0.001101 0.003996 0.012894 -0.000526 -0.003903 0.000139 7 8 9 10 11 12 1 H 0.010705 -0.015241 0.006996 -0.001269 -0.003749 -0.000313 2 C 0.079102 0.031021 0.008016 -0.044074 -0.012834 0.014350 3 H -0.060315 0.015359 -0.006565 -0.007691 0.003494 0.009600 4 H -0.002890 0.005617 -0.001991 -0.000145 0.000736 0.000614 5 C -0.122358 0.011400 -0.110191 0.149685 0.018626 -0.035004 6 H -0.079483 -0.041002 -0.022305 0.015782 0.001257 0.001270 7 C 6.206981 0.160500 0.543281 -0.254019 -0.026697 0.030400 8 H 0.160500 0.629384 -0.124238 -0.047206 0.021410 -0.015596 9 H 0.543281 -0.124238 0.602642 -0.058052 -0.003206 -0.030111 10 C -0.254019 -0.047206 -0.058052 5.867838 0.325080 -0.436134 11 H -0.026697 0.021410 -0.003206 0.325080 0.503812 -0.128359 12 C 0.030400 -0.015596 -0.030111 -0.436134 -0.128359 6.476844 13 H -0.013291 -0.006810 -0.006972 -0.017795 -0.009944 0.392549 14 H -0.004641 0.007615 -0.019769 -0.023434 0.000259 0.423801 15 H -0.011421 -0.006885 0.005025 -0.068106 -0.035452 0.483061 16 O 0.063237 -0.010581 0.024596 -0.013929 -0.016618 0.009818 17 O -0.031953 0.029803 -0.072308 0.021642 0.002602 0.001402 18 H 0.018041 -0.002326 0.006777 -0.002865 -0.000529 -0.000790 19 O 0.046781 -0.015764 0.012338 0.013611 -0.012627 -0.038389 20 O -0.005200 -0.000709 -0.001990 -0.125233 0.064384 -0.001751 13 14 15 16 17 18 1 H -0.000373 -0.000138 0.000322 -0.008345 0.000197 0.000225 2 C -0.000351 0.000515 0.003173 0.078911 0.007641 -0.006586 3 H 0.000322 0.000790 0.000276 0.027535 -0.002547 -0.001589 4 H 0.000047 0.000017 0.000072 0.017646 0.002391 -0.000318 5 C 0.004619 0.002471 -0.004857 -0.080198 -0.086270 -0.001788 6 H 0.000326 -0.000396 0.000208 -0.162178 0.007748 0.014623 7 C -0.013291 -0.004641 -0.011421 0.063237 -0.031953 0.018041 8 H -0.006810 0.007615 -0.006885 -0.010581 0.029803 -0.002326 9 H -0.006972 -0.019769 0.005025 0.024596 -0.072308 0.006777 10 C -0.017795 -0.023434 -0.068106 -0.013929 0.021642 -0.002865 11 H -0.009944 0.000259 -0.035452 -0.016618 0.002602 -0.000529 12 C 0.392549 0.423801 0.483061 0.009818 0.001402 -0.000790 13 H 0.404345 -0.001679 -0.010349 0.000201 -0.000262 -0.000048 14 H -0.001679 0.350821 -0.001176 0.000564 0.005859 -0.000444 15 H -0.010349 -0.001176 0.398299 0.000788 -0.000044 -0.000028 16 O 0.000201 0.000564 0.000788 8.754799 -0.185051 0.010375 17 O -0.000262 0.005859 -0.000044 -0.185051 8.448931 0.134347 18 H -0.000048 -0.000444 -0.000028 0.010375 0.134347 0.698358 19 O 0.014586 -0.007074 -0.004798 -0.001861 -0.000463 -0.000005 20 O 0.006749 -0.003503 -0.014934 0.001393 -0.000423 -0.000050 19 20 1 H 0.004448 0.001101 2 C -0.029292 0.003996 3 H -0.037692 0.012894 4 H 0.000649 -0.000526 5 C 0.016223 -0.003903 6 H 0.000663 0.000139 7 C 0.046781 -0.005200 8 H -0.015764 -0.000709 9 H 0.012338 -0.001990 10 C 0.013611 -0.125233 11 H -0.012627 0.064384 12 C -0.038389 -0.001751 13 H 0.014586 0.006749 14 H -0.007074 -0.003503 15 H -0.004798 -0.014934 16 O -0.001861 0.001393 17 O -0.000463 -0.000423 18 H -0.000005 -0.000050 19 O 8.592673 -0.323895 20 O -0.323895 8.802988 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002215 0.000161 0.000445 0.000402 0.000975 -0.000586 2 C 0.000161 -0.003755 0.001283 -0.001182 0.001432 0.000130 3 H 0.000445 0.001283 0.001083 0.000788 0.001221 -0.000568 4 H 0.000402 -0.001182 0.000788 0.000403 0.000958 0.000255 5 C 0.000975 0.001432 0.001221 0.000958 0.005923 -0.001168 6 H -0.000586 0.000130 -0.000568 0.000255 -0.001168 -0.001127 7 C -0.000748 0.000220 -0.001563 -0.000784 -0.011240 0.003202 8 H 0.000803 0.002007 0.000449 -0.000055 -0.001850 -0.000623 9 H -0.000336 -0.001292 -0.000052 -0.000181 0.001883 0.001778 10 C -0.000857 -0.003857 0.000930 0.000620 0.011426 -0.002093 11 H -0.000014 0.001221 -0.000411 -0.000086 -0.002439 0.000333 12 C 0.000186 0.000414 0.000423 0.000000 -0.000664 -0.000669 13 H 0.000025 -0.000075 0.000010 -0.000006 0.000296 -0.000012 14 H -0.000016 0.000286 -0.000056 0.000012 -0.000786 -0.000014 15 H 0.000049 -0.000172 0.000120 -0.000007 0.000172 -0.000047 16 O -0.000156 -0.000221 -0.000395 -0.000173 -0.000490 0.000211 17 O 0.000001 -0.000100 0.000052 -0.000013 0.000090 0.000108 18 H -0.000015 -0.000019 -0.000009 -0.000005 0.000076 0.000000 19 O -0.002682 -0.001271 -0.005802 -0.001114 -0.005444 0.001482 20 O 0.001374 0.003879 0.003358 0.000384 -0.002032 -0.000309 7 8 9 10 11 12 1 H -0.000748 0.000803 -0.000336 -0.000857 -0.000014 0.000186 2 C 0.000220 0.002007 -0.001292 -0.003857 0.001221 0.000414 3 H -0.001563 0.000449 -0.000052 0.000930 -0.000411 0.000423 4 H -0.000784 -0.000055 -0.000181 0.000620 -0.000086 0.000000 5 C -0.011240 -0.001850 0.001883 0.011426 -0.002439 -0.000664 6 H 0.003202 -0.000623 0.001778 -0.002093 0.000333 -0.000669 7 C 0.028205 -0.004758 0.002324 -0.029327 -0.004118 0.006588 8 H -0.004758 -0.002832 0.002764 -0.000978 -0.002538 0.007076 9 H 0.002324 0.002764 -0.007053 -0.000502 0.002235 -0.001556 10 C -0.029327 -0.000978 -0.000502 0.042540 0.002629 -0.027102 11 H -0.004118 -0.002538 0.002235 0.002629 -0.002801 0.004110 12 C 0.006588 0.007076 -0.001556 -0.027102 0.004110 0.028211 13 H 0.003019 0.001150 -0.000633 -0.001656 0.000584 -0.001274 14 H 0.000597 -0.000420 0.000789 -0.007645 -0.002177 0.006393 15 H 0.000278 0.000762 -0.000539 0.002946 0.002376 -0.001671 16 O 0.001380 -0.000026 0.000212 -0.001376 -0.000113 -0.000041 17 O -0.000079 0.000123 -0.000365 -0.000059 0.000064 0.000148 18 H -0.000179 -0.000022 0.000155 -0.000120 0.000045 -0.000019 19 O 0.013081 -0.001622 -0.000542 0.007655 -0.002608 -0.010151 20 O -0.000640 -0.000113 0.000317 0.002278 0.000376 -0.000551 13 14 15 16 17 18 1 H 0.000025 -0.000016 0.000049 -0.000156 0.000001 -0.000015 2 C -0.000075 0.000286 -0.000172 -0.000221 -0.000100 -0.000019 3 H 0.000010 -0.000056 0.000120 -0.000395 0.000052 -0.000009 4 H -0.000006 0.000012 -0.000007 -0.000173 -0.000013 -0.000005 5 C 0.000296 -0.000786 0.000172 -0.000490 0.000090 0.000076 6 H -0.000012 -0.000014 -0.000047 0.000211 0.000108 0.000000 7 C 0.003019 0.000597 0.000278 0.001380 -0.000079 -0.000179 8 H 0.001150 -0.000420 0.000762 -0.000026 0.000123 -0.000022 9 H -0.000633 0.000789 -0.000539 0.000212 -0.000365 0.000155 10 C -0.001656 -0.007645 0.002946 -0.001376 -0.000059 -0.000120 11 H 0.000584 -0.002177 0.002376 -0.000113 0.000064 0.000045 12 C -0.001274 0.006393 -0.001671 -0.000041 0.000148 -0.000019 13 H -0.000546 0.001575 -0.000754 -0.000014 0.000000 -0.000001 14 H 0.001575 -0.000804 0.002241 0.000003 0.000024 0.000008 15 H -0.000754 0.002241 -0.005215 -0.000014 0.000012 -0.000009 16 O -0.000014 0.000003 -0.000014 0.001014 -0.000094 -0.000053 17 O 0.000000 0.000024 0.000012 -0.000094 -0.000055 0.000062 18 H -0.000001 0.000008 -0.000009 -0.000053 0.000062 0.000058 19 O 0.000491 0.002001 -0.004414 0.000967 -0.000065 0.000039 20 O -0.001871 -0.000265 0.000474 -0.000450 0.000061 -0.000010 19 20 1 H -0.002682 0.001374 2 C -0.001271 0.003879 3 H -0.005802 0.003358 4 H -0.001114 0.000384 5 C -0.005444 -0.002032 6 H 0.001482 -0.000309 7 C 0.013081 -0.000640 8 H -0.001622 -0.000113 9 H -0.000542 0.000317 10 C 0.007655 0.002278 11 H -0.002608 0.000376 12 C -0.010151 -0.000551 13 H 0.000491 -0.001871 14 H 0.002001 -0.000265 15 H -0.004414 0.000474 16 O 0.000967 -0.000450 17 O -0.000065 0.000061 18 H 0.000039 -0.000010 19 O 0.467072 -0.166756 20 O -0.166756 0.864863 Mulliken charges and spin densities: 1 2 1 H 0.298155 0.001227 2 C -1.044777 -0.000913 3 H 0.311336 0.001307 4 H 0.164833 0.000218 5 C 0.425189 -0.001661 6 H 0.433205 0.000284 7 C -0.546761 0.005458 8 H 0.374249 -0.000702 9 H 0.248027 -0.000591 10 C 0.706315 -0.004548 11 H 0.308353 -0.003333 12 C -1.157263 0.009852 13 H 0.244131 0.000308 14 H 0.269541 0.001746 15 H 0.266825 -0.003411 16 O -0.511101 0.000172 17 O -0.283242 -0.000084 18 H 0.134622 -0.000017 19 O -0.230111 0.290319 20 O -0.411526 0.704369 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.270453 0.001839 5 C 0.858394 -0.001376 7 C 0.075515 0.004165 10 C 1.014667 -0.007881 12 C -0.376766 0.008495 16 O -0.511101 0.000172 17 O -0.148620 -0.000101 19 O -0.230111 0.290319 20 O -0.411526 0.704369 APT charges: 1 1 H 0.011688 2 C -0.003695 3 H 0.017611 4 H -0.005141 5 C 0.486264 6 H -0.075465 7 C -0.028815 8 H 0.003304 9 H 0.009096 10 C 0.408069 11 H -0.006377 12 C -0.007311 13 H -0.000868 14 H 0.014069 15 H 0.008937 16 O -0.325861 17 O -0.317493 18 H 0.248374 19 O -0.327442 20 O -0.108944 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.020463 5 C 0.410799 7 C -0.016416 10 C 0.401692 12 C 0.014827 16 O -0.325861 17 O -0.069119 19 O -0.327442 20 O -0.108944 Electronic spatial extent (au): = 1431.7404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8497 Y= -0.9632 Z= 1.8053 Tot= 3.5082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5999 YY= -54.2993 ZZ= -55.2519 XY= 4.6574 XZ= -0.1950 YZ= 0.6007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7838 YY= 0.0844 ZZ= -0.8682 XY= 4.6574 XZ= -0.1950 YZ= 0.6007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.1713 YYY= 1.4897 ZZZ= -2.3469 XYY= 2.8246 XXY= -16.4739 XXZ= 1.5835 XZZ= 0.0663 YZZ= 0.5940 YYZ= -0.9992 XYZ= -0.2853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -921.6365 YYYY= -519.8548 ZZZZ= -180.2143 XXXY= -30.8849 XXXZ= -31.6827 YYYX= -14.1256 YYYZ= 0.7469 ZZZX= -4.2841 ZZZY= 1.0550 XXYY= -265.2936 XXZZ= -212.1379 YYZZ= -117.6381 XXYZ= 9.8321 YYXZ= -1.6102 ZZXY= -5.8608 N-N= 5.008273745365D+02 E-N=-2.168733157191D+03 KE= 4.950209341570D+02 Exact polarizability: 90.834 -4.146 86.049 3.835 -1.484 72.927 Approx polarizability: 88.650 -6.822 88.144 4.514 -1.778 85.312 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00012 0.52407 0.18700 0.17481 2 C(13) 0.00018 0.20026 0.07146 0.06680 3 H(1) 0.00010 0.46000 0.16414 0.15344 4 H(1) 0.00021 0.93538 0.33377 0.31201 5 C(13) -0.00031 -0.34644 -0.12362 -0.11556 6 H(1) -0.00002 -0.08667 -0.03093 -0.02891 7 C(13) 0.00035 0.39201 0.13988 0.13076 8 H(1) -0.00021 -0.93574 -0.33390 -0.31213 9 H(1) -0.00030 -1.36174 -0.48590 -0.45423 10 C(13) -0.01031 -11.59204 -4.13633 -3.86669 11 H(1) 0.00284 12.69795 4.53095 4.23558 12 C(13) 0.00614 6.89834 2.46150 2.30104 13 H(1) -0.00019 -0.85935 -0.30664 -0.28665 14 H(1) -0.00003 -0.15261 -0.05445 -0.05090 15 H(1) -0.00030 -1.33435 -0.47613 -0.44509 16 O(17) 0.00034 -0.20361 -0.07265 -0.06792 17 O(17) 0.00000 -0.00051 -0.00018 -0.00017 18 H(1) 0.00000 0.00922 0.00329 0.00308 19 O(17) 0.04094 -24.81684 -8.85526 -8.27801 20 O(17) 0.03959 -23.99764 -8.56295 -8.00475 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002648 -0.000798 -0.001850 2 Atom 0.005674 -0.002251 -0.003423 3 Atom 0.007681 -0.002687 -0.004994 4 Atom 0.002331 -0.000781 -0.001550 5 Atom 0.005082 -0.002755 -0.002327 6 Atom 0.002324 -0.001412 -0.000912 7 Atom 0.004562 -0.002979 -0.001583 8 Atom 0.001867 -0.004005 0.002138 9 Atom 0.001780 -0.000222 -0.001558 10 Atom 0.003183 0.007121 -0.010304 11 Atom 0.006961 -0.000635 -0.006326 12 Atom -0.005276 0.020745 -0.015469 13 Atom -0.004867 0.005710 -0.000843 14 Atom -0.001299 0.005071 -0.003772 15 Atom -0.006844 0.014141 -0.007297 16 Atom 0.004686 -0.002109 -0.002577 17 Atom 0.001709 -0.000693 -0.001015 18 Atom 0.001131 -0.000477 -0.000654 19 Atom 0.296083 0.123020 -0.419102 20 Atom 0.505406 0.228322 -0.733729 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004212 0.003212 0.002090 2 Atom 0.003507 0.000784 0.000396 3 Atom 0.006784 -0.001904 -0.001433 4 Atom 0.001782 0.000297 0.000094 5 Atom -0.000785 0.001718 -0.000111 6 Atom -0.000201 0.001351 -0.000090 7 Atom -0.004803 0.005865 -0.002432 8 Atom -0.002368 0.006971 -0.002849 9 Atom -0.003068 0.001962 -0.001432 10 Atom -0.012324 0.002780 0.000457 11 Atom -0.012746 -0.005761 0.005692 12 Atom 0.011995 0.004119 0.002480 13 Atom 0.000034 -0.000542 -0.006155 14 Atom -0.003334 0.000005 0.000172 15 Atom 0.000458 0.001854 0.000244 16 Atom 0.000031 -0.000377 0.000103 17 Atom -0.001087 -0.000043 0.000071 18 Atom -0.000560 -0.000037 0.000010 19 Atom 0.990092 -0.719736 -0.629818 20 Atom 1.856441 -1.259915 -1.136493 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -1.944 -0.694 -0.648 -0.6299 0.7214 0.2878 1 H(1) Bbb -0.0035 -1.852 -0.661 -0.618 -0.1365 -0.4676 0.8733 Bcc 0.0071 3.796 1.354 1.266 0.7645 0.5109 0.3931 Baa -0.0036 -0.488 -0.174 -0.163 -0.2564 0.8016 -0.5401 2 C(13) Bbb -0.0034 -0.461 -0.165 -0.154 -0.2576 0.4819 0.8375 Bcc 0.0071 0.949 0.339 0.317 0.9316 0.3538 0.0830 Baa -0.0062 -3.334 -1.190 -1.112 -0.3487 0.8353 0.4250 3 H(1) Bbb -0.0051 -2.733 -0.975 -0.912 0.3063 -0.3271 0.8940 Bcc 0.0114 6.066 2.165 2.024 0.8858 0.4419 -0.1418 Baa -0.0016 -0.864 -0.308 -0.288 -0.3657 0.7102 0.6015 4 H(1) Bbb -0.0015 -0.823 -0.294 -0.274 0.2014 -0.5706 0.7962 Bcc 0.0032 1.686 0.602 0.563 0.9087 0.4124 0.0656 Baa -0.0029 -0.383 -0.137 -0.128 0.1664 0.9229 -0.3472 5 C(13) Bbb -0.0027 -0.360 -0.128 -0.120 -0.1643 0.3732 0.9131 Bcc 0.0055 0.743 0.265 0.248 0.9723 -0.0949 0.2138 Baa -0.0014 -0.764 -0.273 -0.255 -0.1193 0.8786 0.4623 6 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 -0.3231 -0.4747 0.8187 Bcc 0.0028 1.508 0.538 0.503 0.9388 -0.0517 0.3405 Baa -0.0055 -0.741 -0.264 -0.247 0.5859 0.6660 -0.4617 7 C(13) Bbb -0.0048 -0.640 -0.228 -0.213 -0.1406 0.6446 0.7515 Bcc 0.0103 1.380 0.492 0.460 0.7981 -0.3754 0.4713 Baa -0.0053 -2.812 -1.003 -0.938 -0.3740 0.6915 0.6179 8 H(1) Bbb -0.0047 -2.498 -0.891 -0.833 0.6379 0.6755 -0.3698 Bcc 0.0100 5.310 1.895 1.771 0.6732 -0.2559 0.6938 Baa -0.0025 -1.319 -0.470 -0.440 -0.1195 0.4121 0.9033 9 H(1) Bbb -0.0024 -1.305 -0.466 -0.435 0.6417 0.7263 -0.2465 Bcc 0.0049 2.624 0.936 0.875 0.7576 -0.5502 0.3512 Baa -0.0117 -1.571 -0.560 -0.524 -0.3951 -0.2799 0.8750 10 C(13) Bbb -0.0060 -0.806 -0.287 -0.269 0.6473 0.5911 0.4813 Bcc 0.0177 2.376 0.848 0.793 -0.6519 0.7565 -0.0524 Baa -0.0107 -5.734 -2.046 -1.913 0.4078 0.7806 -0.4736 11 H(1) Bbb -0.0083 -4.407 -1.573 -1.470 0.5102 0.2354 0.8272 Bcc 0.0190 10.141 3.619 3.383 0.7572 -0.5790 -0.3023 Baa -0.0170 -2.285 -0.815 -0.762 -0.3860 0.0621 0.9204 12 C(13) Bbb -0.0088 -1.175 -0.419 -0.392 0.8453 -0.3756 0.3799 Bcc 0.0258 3.460 1.235 1.154 0.3694 0.9247 0.0925 Baa -0.0052 -2.766 -0.987 -0.923 0.8216 0.2784 0.4974 13 H(1) Bbb -0.0042 -2.257 -0.805 -0.753 -0.5696 0.4341 0.6979 Bcc 0.0094 5.022 1.792 1.675 0.0216 0.8567 -0.5153 Baa -0.0038 -2.017 -0.720 -0.673 -0.0570 -0.0408 0.9975 14 H(1) Bbb -0.0027 -1.451 -0.518 -0.484 0.9177 0.3912 0.0684 Bcc 0.0065 3.468 1.237 1.157 -0.3931 0.9194 0.0152 Baa -0.0089 -4.770 -1.702 -1.591 -0.6634 0.0053 0.7483 15 H(1) Bbb -0.0052 -2.783 -0.993 -0.928 0.7479 -0.0261 0.6633 Bcc 0.0142 7.552 2.695 2.519 0.0230 0.9996 0.0133 Baa -0.0026 0.189 0.068 0.063 0.0514 -0.2014 0.9782 16 O(17) Bbb -0.0021 0.151 0.054 0.050 0.0067 0.9795 0.2013 Bcc 0.0047 -0.341 -0.122 -0.114 0.9987 0.0038 -0.0517 Baa -0.0011 0.082 0.029 0.027 0.3222 0.8583 -0.3993 17 O(17) Bbb -0.0010 0.072 0.026 0.024 0.1615 0.3658 0.9166 Bcc 0.0021 -0.154 -0.055 -0.051 0.9328 -0.3598 -0.0208 Baa -0.0007 -0.350 -0.125 -0.117 0.1493 0.4164 0.8968 18 H(1) Bbb -0.0007 -0.348 -0.124 -0.116 0.2603 0.8584 -0.4419 Bcc 0.0013 0.697 0.249 0.233 0.9539 -0.2995 -0.0198 Baa -0.8666 62.706 22.375 20.917 0.4594 0.1019 0.8824 19 O(17) Bbb -0.7795 56.406 20.127 18.815 -0.5813 0.7856 0.2119 Bcc 1.6461 -119.113 -42.502 -39.732 0.6716 0.6103 -0.4202 Baa -1.5223 110.151 39.305 36.742 0.6604 -0.2380 0.7122 20 O(17) Bbb -1.4772 106.892 38.142 35.655 -0.3414 0.7495 0.5671 Bcc 2.9995 -217.043 -77.446 -72.398 0.6688 0.6177 -0.4137 --------------------------------------------------------------------------------- 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 --- -0.0013 -0.0001 0.0004 1.5669 3.3327 6.1615 Low frequencies --- 43.0232 68.0858 86.3268 Diagonal vibrational polarizability: 17.7240836 17.6551907 74.0300877 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 -- 43.0128 68.0835 86.3249 Red. masses -- 5.1634 4.4038 6.2500 Frc consts -- 0.0056 0.0120 0.0274 IR Inten -- 1.5207 2.2123 0.2273 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.02 0.30 0.27 0.14 0.07 0.07 -0.07 0.12 2 6 0.03 0.04 0.22 0.15 0.07 0.03 0.11 -0.01 0.12 3 1 -0.03 0.14 0.27 0.07 0.10 0.10 0.17 0.09 0.08 4 1 0.04 0.04 0.22 0.18 0.00 -0.07 0.15 -0.03 0.23 5 6 0.01 0.00 0.06 0.06 0.05 0.04 0.04 -0.05 0.02 6 1 0.06 -0.09 0.01 0.08 0.00 0.03 -0.01 -0.14 0.06 7 6 0.01 0.00 0.07 0.00 0.14 0.06 -0.01 -0.05 -0.09 8 1 0.00 0.02 0.06 -0.06 0.26 -0.01 0.00 -0.13 -0.06 9 1 0.02 0.01 0.11 -0.05 0.14 0.20 -0.03 -0.08 -0.17 10 6 0.03 -0.07 0.06 0.07 0.09 -0.02 -0.03 0.01 -0.08 11 1 0.08 -0.23 0.06 0.13 0.16 0.01 -0.03 -0.15 -0.09 12 6 -0.04 -0.01 0.22 0.19 0.00 -0.14 -0.19 0.13 0.09 13 1 -0.08 0.16 0.22 0.14 -0.09 -0.17 -0.15 0.29 0.11 14 1 -0.07 -0.08 0.36 0.29 0.08 -0.16 -0.31 0.02 0.16 15 1 -0.01 -0.06 0.19 0.22 -0.05 -0.19 -0.21 0.17 0.12 16 8 -0.10 0.09 -0.02 0.00 0.00 0.03 0.09 0.02 0.02 17 8 -0.17 0.02 -0.20 -0.24 -0.13 -0.02 0.16 0.05 -0.01 18 1 -0.16 -0.04 -0.26 -0.20 -0.31 -0.02 0.15 0.11 0.06 19 8 0.08 0.00 -0.13 -0.03 0.01 -0.02 0.12 0.15 -0.18 20 8 0.16 -0.08 -0.22 -0.16 -0.17 0.04 -0.31 -0.24 0.09 4 5 6 A A A Frequencies -- 162.4780 191.1891 226.6654 Red. masses -- 3.5961 3.8054 1.0705 Frc consts -- 0.0559 0.0820 0.0324 IR Inten -- 6.4443 8.7751 66.4723 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 0.07 0.22 0.16 0.03 0.05 -0.30 -0.10 -0.14 2 6 0.16 0.01 0.09 0.16 0.04 0.04 0.02 0.01 0.00 3 1 -0.04 0.13 0.24 0.19 0.13 0.02 0.30 0.02 -0.21 4 1 0.20 -0.13 -0.10 0.21 -0.01 0.11 0.04 0.09 0.34 5 6 0.01 -0.06 -0.02 0.04 0.00 -0.02 0.01 0.00 0.00 6 1 0.11 -0.17 -0.12 -0.05 -0.09 0.08 0.00 -0.02 0.01 7 6 -0.06 0.07 0.08 -0.03 0.03 -0.12 0.00 0.00 -0.02 8 1 -0.05 0.19 0.04 0.01 0.01 -0.10 0.00 -0.01 -0.01 9 1 -0.12 0.06 0.17 -0.06 0.02 -0.14 0.00 0.00 -0.03 10 6 -0.04 0.05 0.05 -0.12 0.00 -0.03 -0.01 0.00 -0.01 11 1 -0.01 0.09 0.06 -0.26 0.01 -0.07 -0.03 0.00 -0.01 12 6 0.03 -0.01 -0.02 0.02 -0.07 0.14 0.01 -0.01 0.02 13 1 -0.02 -0.06 -0.05 0.27 -0.10 0.22 0.09 -0.04 0.04 14 1 0.11 0.04 -0.01 0.02 -0.03 0.00 0.01 0.00 -0.05 15 1 0.07 -0.05 -0.07 -0.14 -0.15 0.35 -0.03 -0.01 0.08 16 8 -0.18 -0.13 -0.09 0.19 0.07 0.03 0.01 0.01 0.01 17 8 0.21 0.07 0.02 0.01 -0.03 -0.06 0.00 0.00 0.05 18 1 0.13 0.28 -0.39 0.05 -0.07 0.48 -0.02 -0.15 -0.76 19 8 -0.13 -0.01 0.02 -0.23 -0.09 0.04 -0.02 -0.01 0.00 20 8 -0.02 -0.01 -0.08 -0.04 0.08 -0.08 -0.01 0.01 -0.01 7 8 9 A A A Frequencies -- 234.6108 249.4715 266.9247 Red. masses -- 1.2787 1.1492 3.3241 Frc consts -- 0.0415 0.0421 0.1395 IR Inten -- 28.4737 5.4574 0.3512 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 0.13 0.22 0.08 0.03 0.01 0.04 0.07 0.02 2 6 -0.02 0.02 0.02 0.01 0.00 -0.02 0.13 0.14 0.04 3 1 -0.40 0.03 0.31 -0.05 -0.02 0.03 0.28 0.35 -0.07 4 1 -0.05 -0.08 -0.40 0.00 -0.02 -0.10 0.25 0.06 0.29 5 6 0.00 0.02 -0.02 0.01 0.00 0.00 -0.06 0.05 -0.08 6 1 -0.02 0.02 -0.01 -0.01 0.01 0.02 -0.04 -0.05 -0.10 7 6 0.01 -0.02 -0.06 0.00 0.00 -0.01 -0.02 -0.01 -0.10 8 1 0.01 -0.07 -0.04 0.02 0.01 0.00 -0.08 -0.04 -0.12 9 1 0.04 -0.02 -0.09 0.00 0.00 0.00 0.08 0.04 -0.08 10 6 0.00 -0.02 -0.04 -0.01 -0.01 0.00 0.00 -0.12 -0.10 11 1 -0.04 -0.04 -0.05 -0.01 0.00 0.00 -0.03 -0.17 -0.11 12 6 -0.01 -0.01 0.02 -0.04 0.01 -0.01 0.01 -0.11 0.02 13 1 0.13 -0.06 0.06 -0.50 0.30 -0.13 -0.13 0.08 -0.01 14 1 -0.07 -0.02 -0.11 0.10 -0.05 0.52 0.07 -0.14 0.27 15 1 -0.11 0.04 0.14 0.25 -0.21 -0.39 0.09 -0.27 -0.10 16 8 0.03 0.02 0.00 0.06 0.03 0.02 -0.12 -0.03 -0.08 17 8 -0.03 0.00 0.09 0.01 0.00 -0.01 -0.07 0.04 0.14 18 1 -0.03 -0.14 -0.45 0.01 -0.08 -0.24 -0.07 0.11 0.37 19 8 0.02 -0.01 -0.01 -0.04 -0.03 0.02 0.12 -0.06 -0.03 20 8 0.00 0.02 0.01 -0.01 0.01 0.01 0.01 0.08 0.10 10 11 12 A A A Frequencies -- 298.8091 325.6439 391.6277 Red. masses -- 2.6692 3.4260 1.8871 Frc consts -- 0.1404 0.2141 0.1705 IR Inten -- 0.9603 2.8654 1.7041 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.29 0.21 0.11 0.17 -0.16 -0.10 -0.19 0.15 2 6 -0.16 -0.07 0.12 0.03 -0.06 -0.09 -0.07 0.01 0.07 3 1 -0.22 -0.06 0.16 0.00 -0.19 -0.07 -0.10 0.07 0.10 4 1 -0.28 0.13 0.17 0.08 -0.21 -0.27 -0.15 0.16 0.15 5 6 0.03 -0.04 -0.04 -0.06 -0.04 0.12 0.04 0.01 -0.08 6 1 0.06 -0.04 -0.07 -0.12 -0.02 0.18 0.04 0.00 -0.07 7 6 0.03 0.00 -0.06 -0.13 0.03 0.06 -0.04 0.13 0.05 8 1 0.04 -0.02 -0.05 -0.29 0.19 -0.06 -0.13 0.56 -0.14 9 1 -0.04 -0.03 -0.11 -0.18 0.05 0.29 -0.14 0.17 0.50 10 6 0.02 0.09 -0.06 -0.02 -0.07 -0.07 0.01 -0.07 0.00 11 1 -0.01 0.07 -0.08 0.05 -0.14 -0.06 0.04 -0.11 0.00 12 6 0.18 0.02 0.09 0.10 -0.13 0.05 -0.08 -0.03 -0.03 13 1 0.15 0.18 0.10 0.19 -0.11 0.08 -0.07 -0.06 -0.03 14 1 0.36 0.08 0.32 0.21 -0.05 0.07 -0.18 -0.08 -0.10 15 1 0.22 -0.29 0.04 0.05 -0.31 0.10 -0.09 0.11 -0.01 16 8 -0.01 -0.07 -0.05 -0.01 0.03 0.13 0.09 -0.01 -0.06 17 8 0.01 -0.05 0.04 0.06 0.02 -0.13 0.03 -0.04 0.00 18 1 0.01 -0.03 0.13 0.04 0.07 -0.22 0.04 -0.09 0.00 19 8 -0.02 0.07 -0.05 0.09 0.04 -0.11 0.03 -0.05 -0.02 20 8 -0.07 0.08 -0.01 -0.08 0.15 0.06 0.00 0.03 0.04 13 14 15 A A A Frequencies -- 453.1411 510.2115 517.5174 Red. masses -- 3.1469 4.4591 3.9043 Frc consts -- 0.3807 0.6839 0.6161 IR Inten -- 4.8138 8.2801 9.1736 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.04 0.06 -0.02 0.18 0.11 -0.08 0.03 -0.04 2 6 0.00 0.03 0.01 -0.08 0.28 0.02 0.00 0.06 0.00 3 1 -0.01 0.14 0.02 -0.12 0.46 0.06 -0.02 -0.12 0.00 4 1 0.02 0.02 0.06 -0.05 0.27 0.11 -0.10 0.19 -0.05 5 6 -0.02 0.00 -0.08 -0.13 0.15 0.03 0.15 0.10 0.07 6 1 -0.03 0.00 -0.07 -0.21 0.27 0.11 0.25 0.17 -0.02 7 6 0.00 -0.04 0.04 -0.04 0.04 -0.05 0.20 -0.02 0.11 8 1 0.23 -0.09 0.16 -0.06 -0.27 0.06 0.27 -0.29 0.24 9 1 0.04 -0.05 -0.10 0.15 0.07 -0.30 0.33 -0.02 -0.18 10 6 -0.15 -0.02 0.21 -0.03 0.01 -0.01 0.09 -0.10 0.06 11 1 -0.11 -0.10 0.21 -0.05 0.02 -0.02 0.20 -0.20 0.09 12 6 -0.01 -0.19 -0.04 0.00 -0.01 0.00 -0.05 -0.06 -0.01 13 1 -0.16 -0.56 -0.12 0.00 -0.01 0.00 -0.14 -0.09 -0.05 14 1 0.29 0.06 -0.15 0.03 0.01 0.01 -0.24 -0.16 -0.09 15 1 0.12 -0.31 -0.22 0.00 -0.04 -0.01 -0.02 0.20 -0.05 16 8 0.09 0.03 -0.05 0.00 -0.16 0.11 -0.05 -0.05 0.01 17 8 -0.01 0.00 0.03 0.15 -0.22 -0.14 0.01 -0.03 -0.01 18 1 0.01 -0.09 0.00 0.12 -0.06 -0.15 0.00 0.03 0.04 19 8 0.04 0.21 -0.03 0.03 0.00 0.03 -0.09 -0.06 -0.14 20 8 -0.02 0.00 -0.04 0.05 -0.04 0.01 -0.18 0.18 -0.03 16 17 18 A A A Frequencies -- 657.3590 807.3637 830.8042 Red. masses -- 3.1132 2.7562 2.5978 Frc consts -- 0.7926 1.0585 1.0564 IR Inten -- 1.5842 1.2065 4.3095 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.07 -0.07 0.00 -0.17 0.04 -0.16 0.29 -0.16 2 6 0.02 -0.04 0.03 0.03 -0.09 0.01 0.00 0.12 0.02 3 1 -0.04 -0.50 0.06 -0.02 -0.13 0.04 0.02 -0.27 -0.02 4 1 -0.23 0.24 -0.18 -0.03 -0.01 0.00 -0.14 0.25 -0.20 5 6 0.21 0.08 0.12 -0.03 0.01 -0.02 0.10 0.03 0.09 6 1 0.23 -0.06 0.10 -0.07 -0.12 0.01 0.27 -0.15 -0.08 7 6 0.04 0.15 -0.16 -0.10 0.17 -0.01 -0.13 -0.10 0.15 8 1 -0.04 0.07 -0.16 0.22 -0.28 0.28 -0.21 -0.26 0.18 9 1 0.02 0.14 -0.16 -0.01 0.11 -0.59 -0.21 -0.16 -0.02 10 6 -0.11 0.02 -0.06 -0.09 0.08 0.10 -0.08 0.06 -0.06 11 1 -0.33 -0.01 -0.14 0.12 -0.19 0.13 0.09 0.11 0.00 12 6 -0.09 -0.11 -0.01 0.02 0.07 0.03 -0.03 0.01 -0.02 13 1 -0.11 -0.19 -0.02 -0.10 -0.18 -0.04 0.17 0.12 0.06 14 1 0.02 -0.04 -0.01 0.13 0.20 -0.13 0.12 0.08 0.09 15 1 -0.07 -0.21 -0.05 0.12 0.14 -0.10 -0.14 -0.29 0.12 16 8 -0.10 -0.04 0.06 0.02 0.01 -0.01 0.05 0.02 -0.16 17 8 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 -0.02 0.03 18 1 -0.02 0.10 0.03 0.00 -0.02 -0.01 0.03 -0.10 0.04 19 8 0.03 0.05 0.04 0.09 -0.19 -0.10 0.03 -0.05 -0.01 20 8 0.06 -0.05 0.01 0.01 0.02 0.04 0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 904.8375 910.0907 953.8003 Red. masses -- 2.0099 1.8242 1.9935 Frc consts -- 0.9695 0.8902 1.0685 IR Inten -- 5.2102 1.9754 10.4813 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.43 -0.21 -0.04 0.22 -0.07 -0.04 -0.36 0.09 2 6 -0.02 0.01 0.09 -0.03 0.09 0.00 0.07 0.07 -0.07 3 1 0.13 -0.37 -0.05 0.02 0.01 -0.04 -0.17 -0.03 0.11 4 1 0.03 -0.17 -0.18 -0.01 0.04 -0.06 -0.24 0.52 -0.04 5 6 -0.08 0.02 0.09 0.04 -0.04 0.02 0.08 -0.03 -0.05 6 1 -0.06 -0.29 0.06 0.04 -0.04 0.03 0.02 -0.15 0.01 7 6 -0.04 0.05 -0.09 0.07 -0.11 -0.07 -0.15 -0.05 -0.03 8 1 -0.13 -0.03 -0.10 -0.01 0.29 -0.24 -0.29 -0.20 -0.03 9 1 0.03 0.08 -0.09 -0.13 -0.12 0.34 -0.18 -0.07 -0.10 10 6 0.08 -0.08 0.05 -0.08 0.00 0.06 0.05 -0.09 0.04 11 1 -0.02 -0.14 0.01 -0.25 -0.23 -0.03 0.04 -0.12 0.04 12 6 0.07 0.00 0.04 0.02 0.13 0.05 0.08 0.02 0.03 13 1 -0.19 -0.08 -0.06 -0.10 -0.30 -0.04 -0.11 -0.01 -0.04 14 1 -0.16 -0.12 -0.09 0.31 0.40 -0.18 -0.11 -0.08 -0.06 15 1 0.19 0.39 -0.12 0.18 0.08 -0.17 0.17 0.34 -0.09 16 8 0.02 0.03 -0.12 -0.03 -0.01 0.03 0.01 -0.04 0.06 17 8 0.03 -0.06 0.02 0.00 0.00 0.00 -0.03 0.07 -0.01 18 1 0.03 -0.06 0.02 -0.01 0.03 0.00 -0.02 0.02 -0.01 19 8 -0.03 0.05 0.02 0.02 -0.07 -0.04 -0.03 0.05 0.02 20 8 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1015.0654 1030.6903 1059.0212 Red. masses -- 3.0855 2.8467 1.4817 Frc consts -- 1.8731 1.7818 0.9791 IR Inten -- 2.5735 3.9943 6.0552 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.49 0.17 -0.08 0.05 -0.06 0.15 0.04 0.07 2 6 0.07 -0.11 -0.05 0.00 0.10 -0.02 -0.07 -0.02 -0.03 3 1 -0.08 0.04 0.08 -0.04 -0.04 0.00 0.02 0.36 -0.08 4 1 0.00 0.06 0.14 -0.11 0.23 -0.13 0.15 -0.24 0.17 5 6 0.01 0.12 0.01 0.04 -0.15 -0.08 0.08 0.00 0.05 6 1 0.05 0.34 -0.03 -0.01 -0.37 -0.03 0.17 0.33 -0.04 7 6 -0.03 -0.03 0.04 0.00 -0.01 -0.05 -0.02 -0.02 0.00 8 1 -0.36 -0.18 -0.03 0.39 0.23 0.01 -0.19 -0.08 -0.04 9 1 0.17 0.06 0.07 -0.27 -0.12 -0.06 -0.35 -0.16 -0.06 10 6 -0.01 -0.09 -0.04 0.00 0.09 0.06 0.00 0.11 -0.02 11 1 -0.16 -0.18 -0.09 0.20 0.20 0.14 -0.14 0.06 -0.07 12 6 0.00 0.08 0.02 0.02 -0.08 -0.02 0.03 -0.08 0.06 13 1 0.01 -0.13 -0.01 0.01 0.19 0.01 -0.28 -0.15 -0.05 14 1 0.20 0.25 -0.08 -0.24 -0.30 0.10 -0.22 -0.22 -0.08 15 1 0.08 -0.02 -0.09 -0.07 0.07 0.10 0.13 0.30 -0.08 16 8 -0.10 0.21 -0.05 -0.11 0.18 0.07 0.00 0.01 -0.03 17 8 0.08 -0.18 0.04 0.06 -0.14 0.03 0.00 0.00 0.00 18 1 0.03 0.06 0.04 -0.01 0.15 0.03 0.01 -0.02 0.01 19 8 -0.02 0.02 0.02 0.02 -0.02 -0.02 0.02 -0.02 -0.01 20 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1130.3121 1148.5061 1165.3554 Red. masses -- 2.1002 2.2450 1.9456 Frc consts -- 1.5809 1.7448 1.5567 IR Inten -- 16.6596 25.1934 14.6450 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 -0.02 -0.11 -0.32 0.02 0.07 -0.07 0.05 2 6 -0.02 0.04 -0.02 0.12 -0.01 -0.01 0.00 -0.04 -0.01 3 1 -0.02 0.11 -0.02 -0.12 -0.31 0.17 0.00 0.04 0.00 4 1 -0.01 0.02 -0.01 -0.18 0.38 -0.09 0.04 -0.07 0.08 5 6 0.00 -0.09 -0.02 -0.16 0.07 0.03 0.04 0.09 0.06 6 1 0.03 -0.23 -0.05 -0.26 -0.02 0.13 -0.10 0.23 0.19 7 6 -0.01 0.05 0.01 0.06 -0.09 0.00 -0.05 -0.05 -0.16 8 1 -0.09 -0.11 0.03 -0.11 0.13 -0.14 -0.14 0.11 -0.24 9 1 -0.06 0.00 -0.16 0.17 0.01 0.26 -0.28 -0.10 0.03 10 6 0.20 0.05 -0.09 0.03 0.18 -0.01 0.07 0.01 0.16 11 1 0.34 -0.11 -0.07 -0.05 0.28 -0.03 0.56 0.08 0.33 12 6 -0.14 -0.01 0.09 -0.02 -0.07 0.06 -0.06 0.00 -0.05 13 1 -0.13 -0.57 0.03 -0.23 -0.23 -0.02 0.18 0.06 0.04 14 1 0.24 0.31 -0.13 -0.11 -0.10 -0.06 0.10 0.06 0.13 15 1 0.02 -0.34 -0.14 0.04 0.07 -0.03 -0.16 -0.26 0.10 16 8 0.00 0.02 0.01 0.02 -0.02 -0.04 -0.01 -0.02 -0.04 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 19 8 -0.05 0.01 0.03 0.03 -0.04 -0.01 0.00 -0.02 -0.01 20 8 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.01 28 29 30 A A A Frequencies -- 1204.0275 1264.3684 1281.8397 Red. masses -- 2.3062 1.5105 4.4478 Frc consts -- 1.9698 1.4227 4.3059 IR Inten -- 19.6550 1.8039 13.3929 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.25 0.12 -0.03 -0.04 -0.01 -0.02 0.00 -0.01 2 6 -0.02 0.03 -0.15 0.04 0.00 0.01 0.02 0.00 0.01 3 1 -0.24 0.47 0.05 -0.01 -0.12 0.05 -0.01 -0.07 0.03 4 1 -0.04 0.20 0.25 -0.03 0.08 -0.03 -0.01 0.03 -0.01 5 6 -0.02 -0.11 0.24 -0.02 0.03 0.03 0.00 0.01 0.02 6 1 -0.13 -0.39 0.35 -0.15 0.37 0.15 -0.09 0.26 0.10 7 6 0.05 0.06 -0.02 -0.02 -0.03 0.01 -0.04 0.00 0.01 8 1 0.22 0.06 0.05 0.61 0.27 0.15 0.50 0.21 0.15 9 1 0.12 0.09 0.01 -0.34 -0.18 -0.06 -0.26 -0.11 -0.10 10 6 -0.03 -0.04 0.00 -0.02 -0.03 -0.09 -0.03 -0.04 -0.11 11 1 -0.08 -0.05 -0.02 0.24 -0.23 -0.03 0.33 -0.35 -0.03 12 6 0.01 0.01 -0.02 0.02 0.00 0.03 0.01 0.01 0.03 13 1 0.06 0.08 0.00 -0.05 -0.04 0.00 -0.05 -0.01 0.00 14 1 0.02 0.01 0.02 -0.03 0.00 -0.09 0.02 0.06 -0.11 15 1 -0.02 0.00 0.02 0.08 0.04 -0.06 0.08 0.07 -0.06 16 8 0.01 0.01 -0.11 0.00 -0.01 -0.02 0.00 -0.01 -0.02 17 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.11 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.08 0.04 -0.05 0.19 -0.03 0.29 20 8 0.00 0.00 0.00 0.07 -0.02 0.08 -0.19 0.04 -0.24 31 32 33 A A A Frequencies -- 1329.4276 1360.8381 1380.2669 Red. masses -- 1.3765 1.2315 1.3074 Frc consts -- 1.4334 1.3437 1.4675 IR Inten -- 4.9341 13.8829 15.4089 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.04 0.04 -0.02 0.10 -0.05 -0.15 0.05 -0.12 2 6 -0.04 -0.02 -0.01 0.00 0.00 0.02 0.04 0.00 0.01 3 1 0.05 0.10 -0.07 0.04 0.04 -0.01 -0.08 0.06 0.10 4 1 0.03 -0.09 0.05 -0.05 0.04 -0.07 -0.07 0.13 -0.07 5 6 0.06 0.06 0.00 0.06 -0.04 -0.02 -0.06 -0.10 0.04 6 1 0.08 -0.29 -0.02 -0.33 0.27 0.36 0.32 0.44 -0.34 7 6 -0.06 -0.06 -0.02 -0.04 0.01 0.01 0.02 0.04 -0.04 8 1 0.12 0.10 0.00 0.12 -0.03 0.09 -0.09 -0.02 -0.07 9 1 0.51 0.21 0.15 0.04 0.04 -0.02 0.05 0.05 -0.03 10 6 -0.09 0.00 -0.07 0.04 -0.07 0.00 -0.04 -0.04 0.00 11 1 0.54 0.27 0.17 -0.25 0.71 -0.01 0.24 0.26 0.12 12 6 0.02 -0.01 0.06 -0.03 0.01 0.03 -0.01 -0.01 0.02 13 1 -0.15 -0.05 0.00 0.04 -0.07 0.04 0.00 0.05 0.03 14 1 -0.02 0.03 -0.14 0.08 0.10 -0.03 0.07 0.07 -0.05 15 1 0.11 0.14 -0.06 0.08 0.04 -0.10 0.05 0.09 -0.05 16 8 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 0.02 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.03 0.00 18 1 -0.01 0.05 0.00 -0.04 0.12 -0.02 0.15 -0.50 0.08 19 8 -0.01 0.01 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 20 8 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1381.7637 1403.1471 1416.5008 Red. masses -- 1.2882 1.2379 1.2840 Frc consts -- 1.4491 1.4360 1.5180 IR Inten -- 3.9130 64.0315 11.4075 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.17 0.09 0.06 -0.05 0.08 0.02 -0.06 0.06 2 6 -0.01 0.00 -0.03 -0.02 0.01 0.01 -0.01 0.02 0.00 3 1 -0.06 -0.10 0.01 0.09 -0.07 -0.08 0.03 -0.07 -0.03 4 1 0.11 -0.13 0.11 0.04 -0.10 -0.04 0.04 -0.05 -0.01 5 6 -0.05 0.11 0.03 0.05 0.02 -0.04 0.01 0.00 -0.01 6 1 0.31 -0.40 -0.32 -0.21 -0.07 0.22 -0.07 -0.02 0.07 7 6 -0.01 -0.01 0.00 -0.05 -0.03 0.01 0.00 -0.01 0.00 8 1 0.27 0.14 0.06 0.10 0.08 0.03 -0.01 -0.03 0.01 9 1 -0.33 -0.16 -0.08 0.17 0.06 0.00 0.03 0.01 0.04 10 6 0.04 -0.06 0.00 0.04 0.03 0.01 0.02 0.04 0.00 11 1 -0.22 0.42 -0.04 -0.16 -0.13 -0.07 -0.01 -0.16 -0.03 12 6 -0.03 0.00 0.02 0.01 0.01 -0.01 -0.07 -0.13 0.00 13 1 0.08 -0.01 0.05 -0.01 -0.08 -0.02 0.18 0.49 0.14 14 1 0.07 0.08 -0.02 -0.06 -0.07 0.06 0.48 0.30 -0.09 15 1 0.07 0.02 -0.10 -0.04 -0.07 0.04 0.05 0.52 -0.13 16 8 0.00 -0.01 0.03 -0.06 0.01 0.00 0.00 0.00 0.00 17 8 0.01 0.00 -0.01 0.03 0.03 -0.01 0.00 0.00 0.00 18 1 0.05 -0.15 0.03 0.24 -0.80 0.14 0.01 -0.03 0.01 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1419.9428 1438.1886 1474.2422 Red. masses -- 1.3984 1.4332 1.0884 Frc consts -- 1.6612 1.7466 1.3937 IR Inten -- 14.2239 2.3012 8.9359 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.41 -0.26 -0.01 0.30 -0.21 -0.13 -0.03 -0.07 2 6 0.03 -0.11 0.01 0.02 -0.10 0.01 0.01 -0.01 0.01 3 1 -0.06 0.41 0.09 -0.03 0.34 0.06 -0.02 0.14 0.04 4 1 -0.25 0.33 0.06 -0.19 0.21 0.00 0.00 -0.04 -0.11 5 6 0.00 0.03 0.02 0.01 0.07 -0.05 0.00 0.02 0.00 6 1 0.19 0.02 -0.17 -0.26 -0.34 0.20 0.04 -0.03 -0.04 7 6 -0.09 -0.05 -0.01 0.11 0.03 0.04 -0.02 0.03 -0.07 8 1 0.24 0.23 0.01 -0.24 -0.11 -0.05 0.26 -0.55 0.27 9 1 0.23 0.08 -0.07 -0.38 -0.19 -0.05 -0.15 0.09 0.66 10 6 0.07 0.04 0.03 -0.05 -0.03 -0.03 0.02 0.01 0.00 11 1 -0.27 -0.15 -0.10 0.18 0.07 0.06 -0.03 -0.03 -0.02 12 6 -0.02 -0.01 -0.02 0.01 -0.01 0.02 0.01 0.00 0.00 13 1 0.10 -0.01 0.02 -0.06 0.12 0.01 -0.09 0.00 -0.03 14 1 0.05 -0.01 0.11 0.02 0.06 -0.15 0.02 0.02 -0.01 15 1 -0.03 0.04 0.00 0.04 0.01 -0.03 -0.06 -0.02 0.08 16 8 0.00 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 -0.01 0.07 -0.23 0.04 0.01 -0.03 0.01 19 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1489.8021 1495.9128 1506.4817 Red. masses -- 1.0511 1.0643 1.0475 Frc consts -- 1.3745 1.4032 1.4006 IR Inten -- 6.4604 4.6014 10.4258 Atom AN X Y Z X Y Z X Y Z 1 1 0.59 0.21 0.26 0.05 0.00 0.03 -0.02 -0.14 0.07 2 6 -0.04 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 3 1 0.31 -0.28 -0.28 0.07 0.02 -0.05 0.20 0.17 -0.14 4 1 -0.22 0.37 0.22 -0.04 0.04 -0.04 -0.09 0.01 -0.30 5 6 -0.03 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 6 1 0.03 0.07 -0.07 -0.03 -0.04 0.01 0.03 -0.01 -0.02 7 6 0.01 0.01 -0.02 0.02 0.01 0.00 0.00 0.00 -0.01 8 1 0.03 -0.12 0.04 -0.02 -0.07 0.01 -0.01 -0.03 0.00 9 1 -0.06 0.01 0.12 -0.06 -0.02 0.06 0.02 0.01 0.05 10 6 0.00 -0.01 0.00 -0.04 0.00 -0.03 -0.01 0.02 0.02 11 1 0.01 0.03 0.01 0.12 0.01 0.02 -0.02 -0.09 0.00 12 6 0.00 0.00 0.00 -0.03 0.01 -0.03 -0.03 0.01 0.03 13 1 -0.04 0.04 -0.01 0.38 -0.47 0.06 0.42 0.14 0.17 14 1 -0.01 0.02 -0.06 0.05 -0.13 0.62 -0.31 -0.13 -0.22 15 1 -0.01 -0.05 0.01 0.07 0.39 -0.13 0.34 -0.24 -0.46 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 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 -- 1508.4358 3031.5621 3055.8772 Red. masses -- 1.0549 1.0840 1.0360 Frc consts -- 1.4142 5.8698 5.7002 IR Inten -- 3.4044 36.1812 11.4753 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.27 -0.15 0.02 -0.01 -0.03 0.00 0.00 0.00 2 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.39 -0.30 0.27 -0.03 0.00 -0.04 0.00 0.00 0.00 4 1 0.17 -0.03 0.56 -0.05 -0.03 0.01 0.00 0.00 0.00 5 6 0.02 -0.01 -0.03 -0.06 0.00 -0.06 0.00 0.00 0.00 6 1 -0.06 0.03 0.04 0.69 0.00 0.70 -0.01 0.00 -0.01 7 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.01 -0.11 0.03 0.05 -0.05 -0.12 0.02 -0.02 -0.05 9 1 0.03 0.04 0.12 -0.04 0.08 -0.01 -0.02 0.04 -0.01 10 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 12 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.04 -0.02 13 1 0.24 0.02 0.09 0.00 0.00 0.00 -0.20 -0.06 0.65 14 1 -0.16 -0.08 -0.06 0.00 0.00 0.00 0.31 -0.42 -0.13 15 1 0.18 -0.08 -0.25 0.00 0.00 0.00 -0.39 0.01 -0.30 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 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3066.7851 3069.4818 3102.8056 Red. masses -- 1.0422 1.0595 1.0860 Frc consts -- 5.7751 5.8814 6.1599 IR Inten -- 15.7167 12.0426 2.7010 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.19 0.39 -0.13 0.10 0.21 0.00 0.00 0.00 2 6 0.01 -0.04 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 3 1 -0.30 0.01 -0.39 -0.19 0.00 -0.24 -0.01 0.00 -0.01 4 1 0.43 0.28 -0.10 0.23 0.16 -0.06 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.04 0.00 -0.04 0.11 0.00 0.11 0.01 0.00 0.01 7 6 -0.01 0.00 0.03 0.01 0.01 -0.06 0.00 0.01 -0.01 8 1 0.15 -0.14 -0.37 -0.27 0.25 0.66 -0.02 0.02 0.05 9 1 -0.08 0.18 -0.03 0.14 -0.34 0.05 0.06 -0.14 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.08 11 1 -0.02 0.00 0.05 0.03 0.01 -0.10 -0.29 -0.09 0.90 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 13 1 0.01 0.00 -0.03 -0.02 -0.01 0.04 0.05 0.01 -0.16 14 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.10 -0.13 -0.03 15 1 0.02 0.00 0.01 -0.02 0.00 -0.02 -0.10 0.01 -0.07 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 -- 3123.8535 3137.0715 3147.2343 Red. masses -- 1.0983 1.1012 1.1034 Frc consts -- 6.3150 6.3850 6.4391 IR Inten -- 4.2988 17.6106 21.3581 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.06 -0.07 -0.13 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.03 -0.02 3 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.38 -0.02 0.50 4 1 0.01 0.01 0.00 0.01 0.01 0.00 0.61 0.41 -0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 7 6 0.04 -0.08 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.15 0.13 0.38 -0.03 0.03 0.08 0.00 0.00 0.00 9 1 -0.33 0.80 -0.14 -0.05 0.13 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 11 1 -0.02 -0.01 0.06 -0.09 -0.03 0.26 0.00 0.00 0.00 12 6 -0.01 0.01 0.01 0.03 -0.04 -0.07 0.00 0.00 0.00 13 1 0.04 0.01 -0.12 -0.20 -0.07 0.62 0.00 0.00 -0.01 14 1 0.09 -0.12 -0.03 -0.37 0.51 0.14 -0.01 0.01 0.00 15 1 0.01 0.00 0.01 0.18 -0.01 0.11 -0.03 0.00 -0.02 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 -- 3149.4021 3149.9098 3836.6736 Red. masses -- 1.1028 1.1022 1.0685 Frc consts -- 6.4446 6.4431 9.2667 IR Inten -- 9.7604 13.1814 44.8656 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.02 -0.05 -0.39 0.32 0.63 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.02 -0.01 -0.09 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.33 -0.02 0.40 0.00 0.00 0.00 4 1 0.04 0.03 -0.01 -0.22 -0.15 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.00 0.00 0.00 9 1 0.03 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 0.05 -0.01 0.00 0.02 0.00 0.00 0.00 12 6 -0.07 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.01 0.20 -0.01 0.00 0.03 0.00 0.00 0.00 14 1 0.27 -0.39 -0.13 0.01 -0.02 -0.01 0.00 0.00 0.00 15 1 0.66 0.00 0.50 0.05 0.00 0.03 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.23 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 762.367621749.027132178.91347 X 0.99859 0.05300 0.00309 Y -0.05300 0.99859 0.00078 Z -0.00305 -0.00094 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11361 0.04952 0.03975 Rotational constants (GHZ): 2.36728 1.03185 0.82828 Zero-point vibrational energy 435828.0 (Joules/Mol) 104.16540 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.89 97.96 124.20 233.77 275.08 (Kelvin) 326.12 337.55 358.93 384.04 429.92 468.53 563.46 651.97 734.08 744.59 945.79 1161.61 1195.34 1301.86 1309.42 1372.30 1460.45 1482.93 1523.69 1626.26 1652.44 1676.68 1732.32 1819.14 1844.28 1912.75 1957.94 1985.89 1988.05 2018.81 2038.03 2042.98 2069.23 2121.10 2143.49 2152.28 2167.49 2170.30 4361.74 4396.72 4412.41 4416.29 4464.24 4494.52 4513.54 4528.16 4531.28 4532.01 5520.11 Zero-point correction= 0.165998 (Hartree/Particle) Thermal correction to Energy= 0.176946 Thermal correction to Enthalpy= 0.177890 Thermal correction to Gibbs Free Energy= 0.128514 Sum of electronic and zero-point Energies= -497.700238 Sum of electronic and thermal Energies= -497.689290 Sum of electronic and thermal Enthalpies= -497.688346 Sum of electronic and thermal Free Energies= -497.737722 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.035 38.374 103.921 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.453 Vibrational 109.258 32.412 32.476 Vibration 1 0.595 1.980 5.115 Vibration 2 0.598 1.969 4.208 Vibration 3 0.601 1.959 3.742 Vibration 4 0.623 1.888 2.521 Vibration 5 0.634 1.852 2.216 Vibration 6 0.650 1.800 1.905 Vibration 7 0.654 1.788 1.843 Vibration 8 0.662 1.764 1.734 Vibration 9 0.672 1.734 1.616 Vibration 10 0.692 1.676 1.424 Vibration 11 0.710 1.624 1.282 Vibration 12 0.759 1.488 0.994 Vibration 13 0.812 1.354 0.786 Vibration 14 0.865 1.227 0.633 Vibration 15 0.873 1.211 0.616 Q Log10(Q) Ln(Q) Total Bot 0.772197D-59 -59.112272 -136.111036 Total V=0 0.174344D+18 17.241407 39.699807 Vib (Bot) 0.102560D-72 -72.989022 -168.063433 Vib (Bot) 1 0.480911D+01 0.682064 1.570511 Vib (Bot) 2 0.303004D+01 0.481448 1.108576 Vib (Bot) 3 0.238325D+01 0.377170 0.868467 Vib (Bot) 4 0.124331D+01 0.094579 0.217777 Vib (Bot) 5 0.104636D+01 0.019683 0.045322 Vib (Bot) 6 0.870199D+00 -0.060382 -0.139034 Vib (Bot) 7 0.837803D+00 -0.076858 -0.176972 Vib (Bot) 8 0.782537D+00 -0.106495 -0.245214 Vib (Bot) 9 0.725160D+00 -0.139566 -0.321363 Vib (Bot) 10 0.636875D+00 -0.195946 -0.451182 Vib (Bot) 11 0.575304D+00 -0.240102 -0.552856 Vib (Bot) 12 0.457888D+00 -0.339240 -0.781130 Vib (Bot) 13 0.377475D+00 -0.423112 -0.974251 Vib (Bot) 14 0.319197D+00 -0.495942 -1.141948 Vib (Bot) 15 0.312610D+00 -0.504997 -1.162800 Vib (V=0) 0.231557D+04 3.364657 7.747410 Vib (V=0) 1 0.533503D+01 0.727137 1.674294 Vib (V=0) 2 0.357102D+01 0.552792 1.272850 Vib (V=0) 3 0.293514D+01 0.467629 1.076755 Vib (V=0) 4 0.184008D+01 0.264837 0.609810 Vib (V=0) 5 0.165969D+01 0.220027 0.506631 Vib (V=0) 6 0.150362D+01 0.177137 0.407873 Vib (V=0) 7 0.147566D+01 0.168987 0.389106 Vib (V=0) 8 0.142864D+01 0.154921 0.356720 Vib (V=0) 9 0.138083D+01 0.140139 0.322683 Vib (V=0) 10 0.130970D+01 0.117171 0.269796 Vib (V=0) 11 0.126222D+01 0.101134 0.232870 Vib (V=0) 12 0.117798D+01 0.071139 0.163804 Vib (V=0) 13 0.112649D+01 0.051727 0.119105 Vib (V=0) 14 0.109320D+01 0.038700 0.089109 Vib (V=0) 15 0.108968D+01 0.037300 0.085886 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.610164D+06 5.785447 13.321484 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002659 0.000000747 -0.000005710 2 6 -0.000003933 -0.000009543 0.000003837 3 1 -0.000001558 -0.000002551 0.000002779 4 1 -0.000003694 -0.000002684 0.000002952 5 6 -0.000016776 0.000010734 0.000023928 6 1 -0.000007143 0.000003485 0.000002199 7 6 0.000004837 0.000010797 -0.000000613 8 1 0.000000043 0.000003118 0.000000690 9 1 -0.000014845 0.000013557 0.000000460 10 6 -0.000021489 0.000001414 -0.000014629 11 1 0.000003306 0.000002647 -0.000005598 12 6 -0.000002477 -0.000001136 -0.000001792 13 1 0.000000663 0.000000767 -0.000004354 14 1 -0.000004018 0.000004586 0.000002458 15 1 0.000004246 -0.000003176 0.000002768 16 8 -0.000000068 -0.000014978 -0.000017551 17 8 0.000046683 0.000013223 -0.000010495 18 1 -0.000025062 -0.000019549 0.000002805 19 8 -0.000022213 0.000017156 -0.000034385 20 8 0.000060837 -0.000028613 0.000050252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060837 RMS 0.000016159 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082651 RMS 0.000014188 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 --- 0.00207 0.00287 0.00298 0.00317 0.00438 Eigenvalues --- 0.00583 0.01141 0.03416 0.03673 0.03750 Eigenvalues --- 0.03905 0.04413 0.04426 0.04505 0.04532 Eigenvalues --- 0.05419 0.05934 0.06866 0.07016 0.07694 Eigenvalues --- 0.10829 0.12465 0.12506 0.13266 0.13503 Eigenvalues --- 0.14337 0.14789 0.17312 0.18031 0.18450 Eigenvalues --- 0.19146 0.20149 0.22515 0.24401 0.27187 Eigenvalues --- 0.28823 0.30127 0.31153 0.32412 0.32661 Eigenvalues --- 0.33670 0.33925 0.34187 0.34386 0.34491 Eigenvalues --- 0.34519 0.34553 0.34830 0.34989 0.35089 Eigenvalues --- 0.35815 0.43956 0.52777 0.53637 Angle between quadratic step and forces= 69.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023040 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 0.00000 0.00000 -0.00001 -0.00001 2.05737 R2 2.05755 0.00000 0.00000 -0.00001 -0.00001 2.05754 R3 2.05696 -0.00001 0.00000 -0.00002 -0.00002 2.05695 R4 2.86683 -0.00001 0.00000 -0.00004 -0.00004 2.86679 R5 2.06882 0.00000 0.00000 -0.00002 -0.00002 2.06880 R6 2.88505 -0.00002 0.00000 -0.00006 -0.00006 2.88499 R7 2.69598 0.00004 0.00000 0.00010 0.00010 2.69608 R8 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R9 2.05833 -0.00002 0.00000 -0.00004 -0.00004 2.05829 R10 2.86925 -0.00001 0.00000 0.00000 0.00000 2.86925 R11 2.05926 0.00001 0.00000 0.00002 0.00002 2.05928 R12 2.85977 0.00000 0.00000 -0.00001 -0.00001 2.85976 R13 2.76805 -0.00003 0.00000 -0.00007 -0.00007 2.76799 R14 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R15 2.05868 -0.00001 0.00000 -0.00002 -0.00002 2.05867 R16 2.05659 -0.00001 0.00000 -0.00002 -0.00002 2.05657 R17 2.69437 0.00001 0.00000 0.00001 0.00001 2.69439 R18 1.81805 -0.00003 0.00000 -0.00006 -0.00006 1.81799 R19 2.45515 -0.00008 0.00000 -0.00014 -0.00014 2.45501 A1 1.88479 0.00000 0.00000 -0.00003 -0.00003 1.88476 A2 1.90178 0.00000 0.00000 -0.00003 -0.00003 1.90175 A3 1.91596 0.00000 0.00000 0.00001 0.00001 1.91597 A4 1.89406 0.00000 0.00000 0.00002 0.00002 1.89409 A5 1.94100 0.00000 0.00000 0.00001 0.00001 1.94101 A6 1.92532 0.00000 0.00000 0.00001 0.00001 1.92533 A7 1.91283 0.00001 0.00000 0.00001 0.00001 1.91284 A8 2.00860 -0.00003 0.00000 -0.00010 -0.00010 2.00850 A9 1.82389 0.00000 0.00000 0.00000 0.00000 1.82389 A10 1.88680 0.00001 0.00000 0.00005 0.00005 1.88685 A11 1.88785 0.00000 0.00000 0.00003 0.00003 1.88788 A12 1.94048 0.00001 0.00000 0.00001 0.00001 1.94050 A13 1.90569 0.00000 0.00000 -0.00003 -0.00003 1.90566 A14 1.88380 0.00001 0.00000 0.00011 0.00011 1.88390 A15 2.01367 -0.00002 0.00000 -0.00006 -0.00006 2.01361 A16 1.86259 0.00000 0.00000 -0.00001 -0.00001 1.86258 A17 1.90156 0.00001 0.00000 -0.00001 -0.00001 1.90154 A18 1.89070 0.00000 0.00000 0.00002 0.00002 1.89071 A19 1.94125 0.00000 0.00000 0.00000 0.00000 1.94125 A20 1.98129 0.00001 0.00000 0.00002 0.00002 1.98131 A21 1.85216 -0.00002 0.00000 -0.00011 -0.00011 1.85205 A22 1.93348 0.00000 0.00000 0.00003 0.00003 1.93351 A23 1.85013 0.00000 0.00000 0.00000 0.00000 1.85013 A24 1.89845 0.00001 0.00000 0.00005 0.00005 1.89850 A25 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A26 1.90990 0.00000 0.00000 -0.00001 -0.00001 1.90989 A27 1.92506 0.00000 0.00000 0.00004 0.00004 1.92510 A28 1.89571 0.00000 0.00000 -0.00001 -0.00001 1.89569 A29 1.90375 0.00000 0.00000 0.00000 0.00000 1.90375 A30 1.89584 0.00000 0.00000 -0.00001 -0.00001 1.89583 A31 1.89326 0.00004 0.00000 0.00005 0.00005 1.89331 A32 1.76477 0.00002 0.00000 0.00006 0.00006 1.76483 A33 1.95896 -0.00004 0.00000 -0.00009 -0.00009 1.95888 D1 -1.17323 0.00000 0.00000 0.00014 0.00014 -1.17309 D2 0.95722 0.00000 0.00000 0.00014 0.00014 0.95736 D3 3.09033 0.00000 0.00000 0.00010 0.00010 3.09043 D4 3.02522 0.00000 0.00000 0.00016 0.00016 3.02538 D5 -1.12752 0.00000 0.00000 0.00017 0.00017 -1.12736 D6 1.00559 0.00000 0.00000 0.00012 0.00012 1.00572 D7 0.92271 0.00000 0.00000 0.00012 0.00012 0.92283 D8 3.05316 0.00000 0.00000 0.00012 0.00012 3.05328 D9 -1.09691 0.00000 0.00000 0.00008 0.00008 -1.09683 D10 -1.14836 0.00000 0.00000 0.00004 0.00004 -1.14832 D11 3.11645 0.00000 0.00000 0.00002 0.00002 3.11647 D12 0.99959 0.00000 0.00000 -0.00005 -0.00005 0.99955 D13 0.99605 0.00000 0.00000 0.00003 0.00003 0.99608 D14 -1.02232 -0.00001 0.00000 0.00000 0.00000 -1.02232 D15 -3.13918 -0.00001 0.00000 -0.00006 -0.00006 -3.13924 D16 3.06576 0.00001 0.00000 0.00010 0.00010 3.06587 D17 1.04739 0.00000 0.00000 0.00008 0.00008 1.04747 D18 -1.06947 0.00000 0.00000 0.00002 0.00002 -1.06945 D19 2.99904 0.00000 0.00000 -0.00023 -0.00023 2.99881 D20 0.96206 0.00000 0.00000 -0.00026 -0.00026 0.96180 D21 -1.10702 -0.00002 0.00000 -0.00034 -0.00034 -1.10736 D22 0.54088 0.00000 0.00000 -0.00010 -0.00010 0.54078 D23 2.73547 0.00000 0.00000 -0.00003 -0.00003 2.73544 D24 -1.46352 0.00001 0.00000 -0.00004 -0.00004 -1.46356 D25 2.69102 -0.00001 0.00000 -0.00019 -0.00019 2.69083 D26 -1.39757 0.00000 0.00000 -0.00013 -0.00013 -1.39770 D27 0.68662 0.00000 0.00000 -0.00013 -0.00013 0.68649 D28 -1.57225 0.00000 0.00000 -0.00021 -0.00021 -1.57245 D29 0.62234 0.00000 0.00000 -0.00014 -0.00014 0.62220 D30 2.70654 0.00000 0.00000 -0.00015 -0.00015 2.70639 D31 0.92830 -0.00001 0.00000 0.00000 0.00000 0.92831 D32 -1.16104 -0.00001 0.00000 0.00003 0.00003 -1.16101 D33 3.03752 -0.00001 0.00000 0.00003 0.00003 3.03755 D34 3.12702 0.00000 0.00000 0.00005 0.00005 3.12707 D35 1.03768 0.00000 0.00000 0.00007 0.00007 1.03775 D36 -1.04695 0.00000 0.00000 0.00007 0.00007 -1.04688 D37 -1.12926 0.00001 0.00000 0.00010 0.00010 -1.12916 D38 3.06458 0.00001 0.00000 0.00012 0.00012 3.06470 D39 0.97995 0.00001 0.00000 0.00012 0.00012 0.98007 D40 2.84443 0.00000 0.00000 -0.00005 -0.00005 2.84439 D41 0.77872 0.00000 0.00000 0.00001 0.00001 0.77873 D42 -1.30110 0.00000 0.00000 -0.00006 -0.00006 -1.30116 D43 -1.93413 -0.00001 0.00000 -0.00078 -0.00078 -1.93490 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001235 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-2.796621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5267 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4267 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0925 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0892 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5183 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5133 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4648 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4258 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.9904 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9639 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7766 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5219 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2112 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3128 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5969 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.0844 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5014 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1057 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1659 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.1814 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.1882 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.9336 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.375 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7188 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.9512 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.329 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.2255 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.5194 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.1211 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7802 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.0047 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.7733 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7501 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.4291 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2978 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6161 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0768 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.6238 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.4761 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.1136 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2403 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -67.221 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 54.8444 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 177.0629 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 173.3323 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -64.6023 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 57.6162 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.8675 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 174.933 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -62.8486 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -65.7962 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 178.5597 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 57.2725 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 57.0695 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -58.5746 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -179.8618 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 175.6554 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 60.0113 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -61.2759 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 171.8321 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 55.1219 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -63.4278 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 30.9901 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 156.7308 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -83.8536 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 154.1843 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -80.075 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 39.3406 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -90.0832 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 35.6576 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 155.0731 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 53.1879 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -66.5226 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 174.0369 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 179.1651 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 59.4546 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -59.9859 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -64.702 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 175.5875 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 56.1471 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.974 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 44.6173 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -74.5477 -DE/DX = 0.0 ! ! 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HORACE WALPOLE Job cpu time: 3 days 10 hours 40 minutes 7.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 00:09:01 2017.