Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224560/Gau-97198.inp" -scrdir="/scratch/7224560/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 97208. 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-r002.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 -0.27025 2.02514 1.31883 6 -1.18884 1.43269 1.26573 1 -1.36411 0.96234 2.24022 1 -2.019 2.11469 1.05599 6 -1.07226 0.38283 0.16332 1 -0.90604 0.87199 -0.80405 6 -0.00022 -0.68782 0.41463 1 -0.12383 -1.4841 -0.32779 1 -0.18435 -1.13533 1.40114 6 1.45295 -0.21099 0.3819 1 1.61802 0.65226 1.03231 6 2.45473 -1.32016 0.67515 1 2.33588 -2.15155 -0.02834 1 2.29491 -1.70418 1.68868 1 3.48113 -0.94633 0.60466 8 -2.37405 -0.23707 0.13399 8 -2.43249 -1.11337 -1.03068 1 -3.09558 -0.64202 -1.567 8 1.77681 0.26665 -0.98089 8 1.57411 1.56601 -1.12479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0962 estimate D2E/DX2 ! ! R3 R(2,4) 1.0947 estimate D2E/DX2 ! ! R4 R(2,5) 1.5268 estimate D2E/DX2 ! ! R5 R(5,6) 1.0967 estimate D2E/DX2 ! ! R6 R(5,7) 1.5358 estimate D2E/DX2 ! ! R7 R(5,16) 1.4421 estimate D2E/DX2 ! ! R8 R(7,8) 1.0957 estimate D2E/DX2 ! ! R9 R(7,9) 1.0988 estimate D2E/DX2 ! ! R10 R(7,10) 1.5298 estimate D2E/DX2 ! ! R11 R(10,11) 1.0934 estimate D2E/DX2 ! ! R12 R(10,12) 1.5231 estimate D2E/DX2 ! ! R13 R(10,19) 1.4799 estimate D2E/DX2 ! ! R14 R(12,13) 1.0955 estimate D2E/DX2 ! ! R15 R(12,14) 1.0956 estimate D2E/DX2 ! ! R16 R(12,15) 1.0946 estimate D2E/DX2 ! ! R17 R(16,17) 1.4587 estimate D2E/DX2 ! ! R18 R(17,18) 0.9744 estimate D2E/DX2 ! ! R19 R(19,20) 1.3229 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8669 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.9739 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.0718 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4455 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.0418 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3633 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.9847 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.4884 estimate D2E/DX2 ! ! A9 A(2,5,16) 103.9652 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.456 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.0951 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.4975 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.4821 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.2918 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.2499 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.0651 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.6141 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.7785 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.1343 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.1842 estimate D2E/DX2 ! ! A21 A(7,10,19) 109.1582 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.17 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.0653 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.5688 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.9565 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.7203 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.8318 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.1935 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.6352 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.4252 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.0972 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.1437 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.559 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -59.8627 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 65.1869 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -175.3937 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.5104 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.44 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.9793 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 59.2192 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -175.7312 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -56.3119 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 169.6089 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 53.7362 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -67.702 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -65.5901 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 178.5373 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 57.099 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 53.3396 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -62.5331 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 176.0287 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 171.1958 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 54.339 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -66.041 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 51.7504 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 178.5001 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -64.2493 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 174.3704 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -58.8799 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 58.3707 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -69.9598 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 56.7899 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 174.0406 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 57.0696 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -62.4326 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 177.8558 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -175.6728 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 64.825 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -54.8865 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -62.2665 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 178.2312 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 58.5197 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 92.4323 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -28.0041 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -145.5999 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -112.816 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 -0.270250 2.025138 1.318829 2 6 0 -1.188840 1.432690 1.265729 3 1 0 -1.364111 0.962336 2.240220 4 1 0 -2.019005 2.114690 1.055994 5 6 0 -1.072259 0.382830 0.163321 6 1 0 -0.906043 0.871994 -0.804053 7 6 0 -0.000224 -0.687820 0.414629 8 1 0 -0.123828 -1.484097 -0.327794 9 1 0 -0.184354 -1.135329 1.401139 10 6 0 1.452953 -0.210992 0.381902 11 1 0 1.618016 0.652259 1.032312 12 6 0 2.454729 -1.320161 0.675147 13 1 0 2.335882 -2.151548 -0.028340 14 1 0 2.294908 -1.704178 1.688683 15 1 0 3.481128 -0.946326 0.604660 16 8 0 -2.374049 -0.237067 0.133986 17 8 0 -2.432485 -1.113372 -1.030683 18 1 0 -3.095582 -0.642015 -1.567004 19 8 0 1.776812 0.266653 -0.980886 20 8 0 1.574107 1.566010 -1.124793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094359 0.000000 3 H 1.781865 1.096169 0.000000 4 H 1.770663 1.094663 1.777413 0.000000 5 C 2.162312 1.526794 2.175894 2.166225 0.000000 6 H 2.498120 2.162950 3.079868 2.498550 1.096687 7 C 2.872391 2.575605 2.813536 3.512960 1.535808 8 H 3.879115 3.490159 3.757397 4.296258 2.150844 9 H 3.162705 2.760806 2.548741 3.748025 2.150669 10 C 2.974481 3.234488 3.572939 4.232929 2.603286 11 H 2.352113 2.922669 3.232379 3.920100 2.839950 12 C 4.362438 4.604625 4.716226 5.653100 3.949910 13 H 5.104066 5.190861 5.341590 6.192060 4.251497 14 H 4.541434 4.706945 4.561021 5.796024 4.245014 15 H 4.838644 5.282550 5.458424 6.310704 4.763903 16 O 3.308685 2.339584 2.625788 2.550866 1.442148 17 O 4.477244 3.647272 4.018556 3.865950 2.348293 18 H 4.839859 3.995553 4.479608 3.954562 2.852747 19 O 3.545620 3.898976 4.552460 4.687467 3.072444 20 O 3.095762 3.655988 4.507866 4.238789 3.172130 6 7 8 9 10 6 H 0.000000 7 C 2.176859 0.000000 8 H 2.527815 1.095686 0.000000 9 H 3.068070 1.098804 1.764798 0.000000 10 C 2.853806 1.529758 2.147255 2.138695 0.000000 11 H 3.129120 2.189987 3.073748 2.565159 1.093381 12 C 4.276490 2.548435 2.771592 2.743353 1.523090 13 H 4.500402 2.792152 2.566191 3.070456 2.171087 14 H 4.805880 2.814929 3.156723 2.559885 2.155497 15 H 4.953588 3.496105 3.762230 3.755777 2.168832 16 O 2.065182 2.432485 2.613775 2.684644 3.835112 17 O 2.514570 2.861104 2.441595 3.311847 4.231585 18 H 2.769187 3.675624 3.328072 4.186703 4.967211 19 O 2.755979 2.452822 2.665349 3.389066 1.479939 20 O 2.595318 3.150887 3.580690 4.095089 2.332926 11 12 13 14 15 11 H 0.000000 12 C 2.172118 0.000000 13 H 3.082474 1.095547 0.000000 14 H 2.538070 1.095567 1.774820 0.000000 15 H 2.491896 1.094631 1.778999 1.776672 0.000000 16 O 4.187418 4.978257 5.086751 5.135042 5.916729 17 O 4.876470 5.180490 4.981950 5.485640 6.137839 18 H 5.536208 6.024373 5.843542 6.386319 6.932665 19 O 2.055936 2.391651 2.658496 3.358452 2.624875 20 O 2.343069 3.513583 3.950031 4.373709 3.597161 16 17 18 19 20 16 O 0.000000 17 O 1.458691 0.000000 18 H 1.891550 0.974431 0.000000 19 O 4.327392 4.430026 4.990935 0.000000 20 O 4.519242 4.820863 5.184296 1.322924 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 -0.270250 2.025138 1.318829 2 6 0 -1.188840 1.432690 1.265729 3 1 0 -1.364111 0.962336 2.240220 4 1 0 -2.019005 2.114690 1.055994 5 6 0 -1.072259 0.382830 0.163321 6 1 0 -0.906043 0.871994 -0.804053 7 6 0 -0.000224 -0.687820 0.414629 8 1 0 -0.123828 -1.484097 -0.327794 9 1 0 -0.184354 -1.135329 1.401139 10 6 0 1.452953 -0.210992 0.381902 11 1 0 1.618016 0.652259 1.032312 12 6 0 2.454729 -1.320161 0.675147 13 1 0 2.335882 -2.151548 -0.028340 14 1 0 2.294908 -1.704178 1.688683 15 1 0 3.481128 -0.946326 0.604660 16 8 0 -2.374049 -0.237067 0.133986 17 8 0 -2.432485 -1.113372 -1.030683 18 1 0 -3.095582 -0.642015 -1.567004 19 8 0 1.776812 0.266653 -0.980886 20 8 0 1.574107 1.566010 -1.124793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1440287 0.9273544 0.8657571 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 492.4605511466 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 = 492.4486630599 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-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) = -497.863492102 A.U. after 19 cycles NFock= 19 Conv=0.66D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -- -19.37223 -19.32546 -19.31577 -19.31330 -10.36572 Alpha occ. eigenvalues -- -10.35105 -10.29953 -10.29846 -10.28776 -1.29223 Alpha occ. eigenvalues -- -1.22145 -1.02303 -0.99260 -0.88772 -0.84799 Alpha occ. eigenvalues -- -0.80277 -0.72009 -0.68568 -0.62653 -0.61908 Alpha occ. eigenvalues -- -0.60685 -0.57426 -0.56325 -0.55468 -0.52348 Alpha occ. eigenvalues -- -0.50621 -0.49934 -0.49003 -0.48229 -0.47668 Alpha occ. eigenvalues -- -0.45513 -0.44334 -0.42809 -0.39543 -0.37146 Alpha occ. eigenvalues -- -0.36684 -0.35820 Alpha virt. eigenvalues -- 0.02908 0.03341 0.03628 0.04313 0.05063 Alpha virt. eigenvalues -- 0.05700 0.05912 0.06751 0.07012 0.07786 Alpha virt. eigenvalues -- 0.08079 0.09120 0.10450 0.10706 0.10840 Alpha virt. eigenvalues -- 0.11596 0.12026 0.12394 0.12646 0.13415 Alpha virt. eigenvalues -- 0.13572 0.13938 0.14607 0.14875 0.14990 Alpha virt. eigenvalues -- 0.15166 0.15819 0.16214 0.16855 0.17281 Alpha virt. eigenvalues -- 0.18121 0.18895 0.19526 0.20123 0.20410 Alpha virt. eigenvalues -- 0.20500 0.21972 0.22152 0.22702 0.22815 Alpha virt. eigenvalues -- 0.23513 0.24442 0.24752 0.25434 0.25687 Alpha virt. eigenvalues -- 0.26093 0.26307 0.26607 0.26970 0.27852 Alpha virt. eigenvalues -- 0.28318 0.28883 0.29063 0.29670 0.30174 Alpha virt. eigenvalues -- 0.30774 0.31133 0.31416 0.32049 0.32543 Alpha virt. eigenvalues -- 0.33342 0.33473 0.34339 0.34846 0.35537 Alpha virt. eigenvalues -- 0.35809 0.36574 0.37346 0.37876 0.38245 Alpha virt. eigenvalues -- 0.38667 0.39104 0.39360 0.39862 0.40054 Alpha virt. eigenvalues -- 0.40707 0.41271 0.41656 0.42025 0.42225 Alpha virt. eigenvalues -- 0.42578 0.42836 0.43467 0.43815 0.44448 Alpha virt. eigenvalues -- 0.44751 0.44962 0.45459 0.46072 0.46527 Alpha virt. eigenvalues -- 0.47026 0.47383 0.47976 0.49414 0.49659 Alpha virt. eigenvalues -- 0.49861 0.50593 0.50832 0.52251 0.52965 Alpha virt. eigenvalues -- 0.53477 0.53858 0.54303 0.54413 0.55601 Alpha virt. eigenvalues -- 0.56175 0.56702 0.57430 0.58249 0.58591 Alpha virt. eigenvalues -- 0.59110 0.59748 0.60123 0.60527 0.60998 Alpha virt. eigenvalues -- 0.61871 0.63037 0.64064 0.64552 0.65478 Alpha virt. eigenvalues -- 0.65869 0.66847 0.67301 0.67829 0.69036 Alpha virt. eigenvalues -- 0.69773 0.70577 0.71271 0.72588 0.73984 Alpha virt. eigenvalues -- 0.74261 0.75466 0.75624 0.76154 0.76491 Alpha virt. eigenvalues -- 0.76902 0.77510 0.78958 0.79427 0.79528 Alpha virt. eigenvalues -- 0.79980 0.80661 0.81669 0.82064 0.82586 Alpha virt. eigenvalues -- 0.83138 0.83303 0.84352 0.85300 0.85592 Alpha virt. eigenvalues -- 0.86458 0.87097 0.87649 0.87705 0.88746 Alpha virt. eigenvalues -- 0.89625 0.89972 0.90230 0.90279 0.91372 Alpha virt. eigenvalues -- 0.92292 0.92601 0.93297 0.93335 0.94293 Alpha virt. eigenvalues -- 0.95073 0.95836 0.96634 0.97129 0.98057 Alpha virt. eigenvalues -- 0.98463 0.98869 0.99243 1.00091 1.01203 Alpha virt. eigenvalues -- 1.01723 1.02696 1.02735 1.03407 1.04278 Alpha virt. eigenvalues -- 1.04488 1.05142 1.06484 1.07053 1.07098 Alpha virt. eigenvalues -- 1.07783 1.08318 1.08552 1.09999 1.10550 Alpha virt. eigenvalues -- 1.11091 1.11424 1.12209 1.12551 1.13009 Alpha virt. eigenvalues -- 1.14334 1.14772 1.16358 1.16732 1.17157 Alpha virt. eigenvalues -- 1.18247 1.19157 1.19635 1.20609 1.20743 Alpha virt. eigenvalues -- 1.21757 1.22082 1.23860 1.24605 1.25153 Alpha virt. eigenvalues -- 1.26221 1.26466 1.28163 1.28930 1.30092 Alpha virt. eigenvalues -- 1.30630 1.30994 1.32200 1.32691 1.32816 Alpha virt. eigenvalues -- 1.34120 1.34439 1.36162 1.36696 1.37811 Alpha virt. eigenvalues -- 1.38407 1.39525 1.39736 1.41755 1.41840 Alpha virt. eigenvalues -- 1.42705 1.43312 1.43971 1.46422 1.47272 Alpha virt. eigenvalues -- 1.48083 1.48853 1.49242 1.49380 1.50035 Alpha virt. eigenvalues -- 1.51511 1.51810 1.52263 1.53058 1.54106 Alpha virt. eigenvalues -- 1.54456 1.55093 1.55378 1.55965 1.57605 Alpha virt. eigenvalues -- 1.57699 1.58489 1.58994 1.59464 1.60200 Alpha virt. eigenvalues -- 1.60894 1.61507 1.62401 1.62658 1.63479 Alpha virt. eigenvalues -- 1.64631 1.64998 1.66622 1.67105 1.68081 Alpha virt. eigenvalues -- 1.68554 1.69377 1.69942 1.70423 1.71840 Alpha virt. eigenvalues -- 1.72191 1.73180 1.73938 1.74891 1.75318 Alpha virt. eigenvalues -- 1.76719 1.77156 1.78233 1.79150 1.79876 Alpha virt. eigenvalues -- 1.81121 1.81676 1.81866 1.82450 1.84116 Alpha virt. eigenvalues -- 1.85706 1.86102 1.86562 1.87458 1.88134 Alpha virt. eigenvalues -- 1.89065 1.89828 1.90594 1.92220 1.93948 Alpha virt. eigenvalues -- 1.95181 1.96262 1.98052 1.98996 1.99264 Alpha virt. eigenvalues -- 2.00300 2.01857 2.02967 2.03139 2.05257 Alpha virt. eigenvalues -- 2.06087 2.06824 2.08509 2.08835 2.09472 Alpha virt. eigenvalues -- 2.09971 2.11801 2.12647 2.12829 2.13796 Alpha virt. eigenvalues -- 2.15157 2.15378 2.16700 2.17129 2.17411 Alpha virt. eigenvalues -- 2.19306 2.19685 2.20739 2.21216 2.23898 Alpha virt. eigenvalues -- 2.24816 2.25793 2.27620 2.28493 2.30481 Alpha virt. eigenvalues -- 2.31301 2.32146 2.32849 2.34031 2.35678 Alpha virt. eigenvalues -- 2.36074 2.37457 2.38645 2.39386 2.41061 Alpha virt. eigenvalues -- 2.41777 2.42620 2.45091 2.45434 2.47522 Alpha virt. eigenvalues -- 2.48791 2.49433 2.50025 2.52348 2.52688 Alpha virt. eigenvalues -- 2.56199 2.58540 2.58867 2.60227 2.61104 Alpha virt. eigenvalues -- 2.62648 2.64641 2.68329 2.69869 2.72398 Alpha virt. eigenvalues -- 2.73252 2.75195 2.75866 2.76736 2.78571 Alpha virt. eigenvalues -- 2.80856 2.82516 2.84491 2.85214 2.86005 Alpha virt. eigenvalues -- 2.90939 2.92637 2.93641 2.96862 2.98124 Alpha virt. eigenvalues -- 2.99570 3.01324 3.03406 3.05213 3.07520 Alpha virt. eigenvalues -- 3.09563 3.13138 3.15561 3.19185 3.19839 Alpha virt. eigenvalues -- 3.21602 3.22194 3.24272 3.25664 3.25980 Alpha virt. eigenvalues -- 3.27867 3.28545 3.29560 3.31091 3.32320 Alpha virt. eigenvalues -- 3.34338 3.34737 3.36609 3.38282 3.42270 Alpha virt. eigenvalues -- 3.42434 3.44571 3.45572 3.45745 3.47782 Alpha virt. eigenvalues -- 3.48358 3.49020 3.50513 3.51599 3.52094 Alpha virt. eigenvalues -- 3.55834 3.56188 3.56738 3.59271 3.60625 Alpha virt. eigenvalues -- 3.62282 3.62811 3.64316 3.65033 3.66087 Alpha virt. eigenvalues -- 3.66529 3.68313 3.68987 3.70037 3.71385 Alpha virt. eigenvalues -- 3.72874 3.73694 3.75377 3.76018 3.77122 Alpha virt. eigenvalues -- 3.79301 3.80219 3.81910 3.83844 3.85901 Alpha virt. eigenvalues -- 3.87433 3.88847 3.91508 3.91695 3.92393 Alpha virt. eigenvalues -- 3.93490 3.95932 3.97845 3.98606 3.99640 Alpha virt. eigenvalues -- 4.00900 4.01289 4.03068 4.04214 4.04589 Alpha virt. eigenvalues -- 4.06104 4.06515 4.06690 4.09104 4.09392 Alpha virt. eigenvalues -- 4.10834 4.11288 4.13587 4.15243 4.16622 Alpha virt. eigenvalues -- 4.18020 4.19921 4.21372 4.22544 4.23836 Alpha virt. eigenvalues -- 4.26558 4.28089 4.30655 4.31334 4.32513 Alpha virt. eigenvalues -- 4.33863 4.37274 4.37783 4.38842 4.40652 Alpha virt. eigenvalues -- 4.41250 4.42286 4.43235 4.48372 4.48686 Alpha virt. eigenvalues -- 4.49904 4.50822 4.52492 4.53075 4.53970 Alpha virt. eigenvalues -- 4.57196 4.58753 4.59137 4.60095 4.61095 Alpha virt. eigenvalues -- 4.64788 4.66021 4.66481 4.67444 4.68659 Alpha virt. eigenvalues -- 4.69311 4.71000 4.73574 4.74424 4.76247 Alpha virt. eigenvalues -- 4.77593 4.80290 4.82463 4.85643 4.87455 Alpha virt. eigenvalues -- 4.89749 4.90297 4.91450 4.92728 4.95720 Alpha virt. eigenvalues -- 4.98150 4.99158 4.99840 5.02649 5.03205 Alpha virt. eigenvalues -- 5.03455 5.05096 5.08451 5.09330 5.09769 Alpha virt. eigenvalues -- 5.12680 5.13326 5.15410 5.16011 5.16999 Alpha virt. eigenvalues -- 5.18283 5.20005 5.23296 5.24594 5.25248 Alpha virt. eigenvalues -- 5.26183 5.26958 5.29050 5.30930 5.32598 Alpha virt. eigenvalues -- 5.33555 5.37652 5.39845 5.41089 5.44014 Alpha virt. eigenvalues -- 5.46900 5.49340 5.52211 5.53589 5.55532 Alpha virt. eigenvalues -- 5.56732 5.59654 5.64652 5.65944 5.68465 Alpha virt. eigenvalues -- 5.75319 5.77055 5.81251 5.81819 5.85067 Alpha virt. eigenvalues -- 5.86219 5.89428 5.91127 5.92218 5.94433 Alpha virt. eigenvalues -- 5.96427 6.00369 6.02143 6.05267 6.06614 Alpha virt. eigenvalues -- 6.13233 6.20313 6.24413 6.24897 6.27868 Alpha virt. eigenvalues -- 6.30010 6.30650 6.34200 6.40979 6.42608 Alpha virt. eigenvalues -- 6.44463 6.47711 6.49969 6.52806 6.54365 Alpha virt. eigenvalues -- 6.55071 6.57524 6.59382 6.62969 6.63367 Alpha virt. eigenvalues -- 6.64557 6.67169 6.67665 6.71628 6.75200 Alpha virt. eigenvalues -- 6.79556 6.80884 6.81499 6.85205 6.87106 Alpha virt. eigenvalues -- 6.89330 6.93745 6.94672 6.98001 6.98580 Alpha virt. eigenvalues -- 7.02436 7.06402 7.08056 7.11648 7.14621 Alpha virt. eigenvalues -- 7.16746 7.19219 7.21117 7.24958 7.29260 Alpha virt. eigenvalues -- 7.36898 7.43761 7.47283 7.55957 7.68057 Alpha virt. eigenvalues -- 7.79044 7.79547 7.87735 8.15815 8.29371 Alpha virt. eigenvalues -- 8.32416 13.47273 14.59947 14.99991 15.37348 Alpha virt. eigenvalues -- 17.25231 17.30196 17.45517 17.95494 18.87931 Beta occ. eigenvalues -- -19.36319 -19.31573 -19.31330 -19.30864 -10.36603 Beta occ. eigenvalues -- -10.35104 -10.29927 -10.29839 -10.28776 -1.26336 Beta occ. eigenvalues -- -1.22140 -1.02278 -0.96672 -0.87671 -0.84094 Beta occ. eigenvalues -- -0.80219 -0.71636 -0.68346 -0.62275 -0.60887 Beta occ. eigenvalues -- -0.59177 -0.56479 -0.55016 -0.53860 -0.51025 Beta occ. eigenvalues -- -0.50284 -0.49587 -0.48324 -0.47935 -0.46469 Beta occ. eigenvalues -- -0.44810 -0.43595 -0.42613 -0.39385 -0.35911 Beta occ. eigenvalues -- -0.35082 Beta virt. eigenvalues -- -0.03571 0.02919 0.03347 0.03638 0.04342 Beta virt. eigenvalues -- 0.05073 0.05735 0.05923 0.06751 0.07022 Beta virt. eigenvalues -- 0.07788 0.08108 0.09122 0.10465 0.10823 Beta virt. eigenvalues -- 0.10879 0.11648 0.12091 0.12415 0.12697 Beta virt. eigenvalues -- 0.13414 0.13674 0.14009 0.14877 0.14914 Beta virt. eigenvalues -- 0.15065 0.15224 0.15814 0.16251 0.16867 Beta virt. eigenvalues -- 0.17345 0.18335 0.19028 0.19588 0.20244 Beta virt. eigenvalues -- 0.20527 0.20828 0.22020 0.22282 0.22814 Beta virt. eigenvalues -- 0.22936 0.23667 0.24558 0.24937 0.25532 Beta virt. eigenvalues -- 0.25699 0.26188 0.26349 0.26767 0.27012 Beta virt. eigenvalues -- 0.27896 0.28462 0.28920 0.29122 0.29707 Beta virt. eigenvalues -- 0.30272 0.30880 0.31184 0.31452 0.32095 Beta virt. eigenvalues -- 0.32615 0.33353 0.33521 0.34361 0.34872 Beta virt. eigenvalues -- 0.35589 0.35875 0.36599 0.37387 0.37937 Beta virt. eigenvalues -- 0.38273 0.38699 0.39154 0.39379 0.39894 Beta virt. eigenvalues -- 0.40102 0.40720 0.41270 0.41702 0.42050 Beta virt. eigenvalues -- 0.42236 0.42616 0.42915 0.43496 0.43834 Beta virt. eigenvalues -- 0.44485 0.44768 0.45063 0.45463 0.46117 Beta virt. eigenvalues -- 0.46545 0.47054 0.47389 0.48018 0.49486 Beta virt. eigenvalues -- 0.49663 0.49879 0.50621 0.50866 0.52274 Beta virt. eigenvalues -- 0.52997 0.53479 0.53895 0.54317 0.54427 Beta virt. eigenvalues -- 0.55633 0.56274 0.56754 0.57440 0.58276 Beta virt. eigenvalues -- 0.58642 0.59126 0.59782 0.60151 0.60604 Beta virt. eigenvalues -- 0.61053 0.61959 0.63099 0.64198 0.64633 Beta virt. eigenvalues -- 0.65538 0.65899 0.66870 0.67359 0.67861 Beta virt. eigenvalues -- 0.69081 0.69813 0.70612 0.71350 0.72671 Beta virt. eigenvalues -- 0.74017 0.74301 0.75533 0.75668 0.76225 Beta virt. eigenvalues -- 0.76525 0.76984 0.77572 0.79112 0.79481 Beta virt. eigenvalues -- 0.79571 0.80057 0.80740 0.81785 0.82120 Beta virt. eigenvalues -- 0.82798 0.83222 0.83358 0.84397 0.85547 Beta virt. eigenvalues -- 0.85798 0.86561 0.87156 0.87738 0.87771 Beta virt. eigenvalues -- 0.88787 0.89707 0.90062 0.90259 0.90317 Beta virt. eigenvalues -- 0.91499 0.92345 0.92672 0.93362 0.93508 Beta virt. eigenvalues -- 0.94386 0.95132 0.95864 0.96667 0.97183 Beta virt. eigenvalues -- 0.98094 0.98495 0.99003 0.99295 1.00137 Beta virt. eigenvalues -- 1.01302 1.01875 1.02754 1.02791 1.03485 Beta virt. eigenvalues -- 1.04346 1.04589 1.05284 1.06632 1.07094 Beta virt. eigenvalues -- 1.07254 1.07886 1.08416 1.08729 1.10051 Beta virt. eigenvalues -- 1.10583 1.11153 1.11421 1.12304 1.12557 Beta virt. eigenvalues -- 1.13055 1.14350 1.14787 1.16455 1.16810 Beta virt. eigenvalues -- 1.17192 1.18326 1.19161 1.19680 1.20628 Beta virt. eigenvalues -- 1.20796 1.21822 1.22106 1.23945 1.24692 Beta virt. eigenvalues -- 1.25300 1.26327 1.26612 1.28197 1.29047 Beta virt. eigenvalues -- 1.30129 1.30677 1.31037 1.32238 1.32783 Beta virt. eigenvalues -- 1.32992 1.34150 1.34503 1.36187 1.36773 Beta virt. eigenvalues -- 1.37829 1.38492 1.39621 1.39771 1.41796 Beta virt. eigenvalues -- 1.41920 1.42735 1.43361 1.44092 1.46489 Beta virt. eigenvalues -- 1.47322 1.48362 1.48959 1.49274 1.49535 Beta virt. eigenvalues -- 1.50109 1.51538 1.51889 1.52299 1.53094 Beta virt. eigenvalues -- 1.54176 1.54498 1.55144 1.55438 1.56011 Beta virt. eigenvalues -- 1.57631 1.57719 1.58538 1.59079 1.59561 Beta virt. eigenvalues -- 1.60211 1.60939 1.61525 1.62544 1.62700 Beta virt. eigenvalues -- 1.63584 1.64682 1.65140 1.66705 1.67164 Beta virt. eigenvalues -- 1.68166 1.68618 1.69448 1.70001 1.70486 Beta virt. eigenvalues -- 1.71951 1.72251 1.73289 1.74018 1.74931 Beta virt. eigenvalues -- 1.75407 1.76800 1.77223 1.78370 1.79198 Beta virt. eigenvalues -- 1.79958 1.81274 1.81731 1.81907 1.82515 Beta virt. eigenvalues -- 1.84216 1.85770 1.86263 1.86624 1.87505 Beta virt. eigenvalues -- 1.88176 1.89193 1.89933 1.90624 1.92299 Beta virt. eigenvalues -- 1.94011 1.95309 1.96307 1.98200 1.99140 Beta virt. eigenvalues -- 1.99541 2.00363 2.02077 2.03073 2.03432 Beta virt. eigenvalues -- 2.05420 2.06128 2.07021 2.08637 2.08914 Beta virt. eigenvalues -- 2.09529 2.10107 2.12219 2.12865 2.13227 Beta virt. eigenvalues -- 2.14867 2.15360 2.16006 2.16950 2.17405 Beta virt. eigenvalues -- 2.17593 2.19683 2.19941 2.20988 2.21776 Beta virt. eigenvalues -- 2.24220 2.25144 2.26088 2.27875 2.29059 Beta virt. eigenvalues -- 2.30633 2.31526 2.32484 2.33133 2.34328 Beta virt. eigenvalues -- 2.35969 2.36288 2.37643 2.38870 2.39591 Beta virt. eigenvalues -- 2.41421 2.42071 2.42928 2.45306 2.45765 Beta virt. eigenvalues -- 2.47700 2.49016 2.49661 2.50551 2.52571 Beta virt. eigenvalues -- 2.53020 2.56451 2.58644 2.59229 2.60475 Beta virt. eigenvalues -- 2.61450 2.62756 2.64939 2.68693 2.70076 Beta virt. eigenvalues -- 2.72495 2.73416 2.75495 2.76185 2.76848 Beta virt. eigenvalues -- 2.78676 2.81197 2.82757 2.84733 2.85513 Beta virt. eigenvalues -- 2.86342 2.91204 2.92746 2.93909 2.97124 Beta virt. eigenvalues -- 2.98311 2.99840 3.01607 3.03686 3.05550 Beta virt. eigenvalues -- 3.07722 3.09795 3.13182 3.15650 3.19235 Beta virt. eigenvalues -- 3.20109 3.22011 3.22292 3.24570 3.25746 Beta virt. eigenvalues -- 3.26119 3.28284 3.28662 3.30060 3.31613 Beta virt. eigenvalues -- 3.32351 3.34551 3.35024 3.36997 3.38326 Beta virt. eigenvalues -- 3.42294 3.42593 3.44649 3.45645 3.45832 Beta virt. eigenvalues -- 3.47862 3.48427 3.49077 3.50626 3.51659 Beta virt. eigenvalues -- 3.52141 3.55905 3.56225 3.56803 3.59345 Beta virt. eigenvalues -- 3.60663 3.62351 3.62825 3.64469 3.65091 Beta virt. eigenvalues -- 3.66124 3.66553 3.68397 3.69039 3.70084 Beta virt. eigenvalues -- 3.71445 3.72903 3.73781 3.75411 3.76052 Beta virt. eigenvalues -- 3.77156 3.79343 3.80255 3.81933 3.83874 Beta virt. eigenvalues -- 3.85961 3.87485 3.88898 3.91570 3.91788 Beta virt. eigenvalues -- 3.92461 3.93531 3.95982 3.97874 3.98700 Beta virt. eigenvalues -- 3.99753 4.00998 4.01407 4.03112 4.04322 Beta virt. eigenvalues -- 4.04747 4.06181 4.06634 4.06745 4.09161 Beta virt. eigenvalues -- 4.09443 4.10872 4.11328 4.13774 4.15317 Beta virt. eigenvalues -- 4.16710 4.18149 4.19978 4.21492 4.22694 Beta virt. eigenvalues -- 4.23988 4.26673 4.28338 4.30788 4.31420 Beta virt. eigenvalues -- 4.32646 4.34040 4.37347 4.38150 4.39122 Beta virt. eigenvalues -- 4.41053 4.41339 4.42438 4.44639 4.48458 Beta virt. eigenvalues -- 4.48972 4.50292 4.51038 4.52658 4.53522 Beta virt. eigenvalues -- 4.54088 4.57868 4.58858 4.59374 4.60458 Beta virt. eigenvalues -- 4.61274 4.64862 4.66311 4.66548 4.67752 Beta virt. eigenvalues -- 4.68804 4.69692 4.71298 4.73772 4.74695 Beta virt. eigenvalues -- 4.76407 4.77760 4.80430 4.82548 4.85786 Beta virt. eigenvalues -- 4.87808 4.89849 4.90551 4.91664 4.92905 Beta virt. eigenvalues -- 4.95779 4.98339 4.99278 4.99937 5.02697 Beta virt. eigenvalues -- 5.03281 5.03535 5.05151 5.08530 5.09396 Beta virt. eigenvalues -- 5.09814 5.12857 5.13373 5.15505 5.16037 Beta virt. eigenvalues -- 5.17021 5.18401 5.20028 5.23330 5.24673 Beta virt. eigenvalues -- 5.25285 5.26249 5.26997 5.29144 5.31025 Beta virt. eigenvalues -- 5.32632 5.33620 5.37688 5.39959 5.41135 Beta virt. eigenvalues -- 5.44075 5.46959 5.49394 5.52240 5.53672 Beta virt. eigenvalues -- 5.55613 5.56786 5.59692 5.64716 5.65976 Beta virt. eigenvalues -- 5.68822 5.75722 5.77218 5.81279 5.81959 Beta virt. eigenvalues -- 5.85262 5.86798 5.89552 5.91445 5.92460 Beta virt. eigenvalues -- 5.96187 5.96709 6.00630 6.02477 6.05557 Beta virt. eigenvalues -- 6.07195 6.13300 6.22811 6.25102 6.26166 Beta virt. eigenvalues -- 6.29547 6.31207 6.31928 6.36933 6.41304 Beta virt. eigenvalues -- 6.42946 6.44665 6.49040 6.50993 6.53100 Beta virt. eigenvalues -- 6.55136 6.56689 6.58231 6.59514 6.64314 Beta virt. eigenvalues -- 6.65027 6.65236 6.67480 6.68501 6.73131 Beta virt. eigenvalues -- 6.75487 6.79670 6.84911 6.85722 6.86735 Beta virt. eigenvalues -- 6.87824 6.91048 6.93854 6.96120 6.98048 Beta virt. eigenvalues -- 7.01014 7.04767 7.06702 7.08453 7.15424 Beta virt. eigenvalues -- 7.15719 7.18082 7.20178 7.21477 7.27394 Beta virt. eigenvalues -- 7.29668 7.38387 7.44114 7.49949 7.55968 Beta virt. eigenvalues -- 7.68073 7.79276 7.80271 7.89054 8.15824 Beta virt. eigenvalues -- 8.30288 8.32502 13.50109 14.59950 15.01386 Beta virt. eigenvalues -- 15.37361 17.25255 17.30200 17.45525 17.95502 Beta virt. eigenvalues -- 18.87952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.399347 0.300473 -0.040815 -0.038505 0.054765 0.006207 2 C 0.300473 6.015277 0.406511 0.452682 -0.097446 -0.069539 3 H -0.040815 0.406511 0.407674 0.027141 -0.035388 -0.003181 4 H -0.038505 0.452682 0.027141 0.408296 -0.054775 -0.035285 5 C 0.054765 -0.097446 -0.035388 -0.054775 5.681042 0.290200 6 H 0.006207 -0.069539 -0.003181 -0.035285 0.290200 0.584307 7 C -0.019977 0.104364 -0.000889 0.013050 -0.104550 -0.056679 8 H 0.000299 0.017751 0.000634 0.001342 -0.111395 -0.015449 9 H 0.029302 -0.060653 -0.036824 -0.013845 -0.037138 0.007884 10 C -0.009966 -0.026332 -0.000022 0.001146 -0.007886 0.028331 11 H -0.011946 -0.011510 0.002326 0.002899 0.010095 -0.008247 12 C -0.002144 -0.006314 0.004254 -0.000435 0.014231 0.006896 13 H -0.000835 -0.001635 0.000012 0.000052 0.010460 0.001812 14 H 0.000045 0.001279 0.000317 0.000044 -0.000026 -0.000996 15 H -0.000280 -0.000181 0.000351 0.000007 -0.001398 0.000233 16 O -0.010523 0.010540 0.014939 0.029892 -0.161009 -0.081808 17 O -0.002590 -0.008384 -0.001983 0.000982 -0.120785 0.035267 18 H 0.000314 -0.002536 -0.000857 -0.000830 -0.005604 0.017339 19 O -0.001511 0.008800 -0.000143 -0.000894 0.002546 0.008320 20 O 0.016376 0.000307 0.000960 -0.001929 -0.013382 -0.010611 7 8 9 10 11 12 1 H -0.019977 0.000299 0.029302 -0.009966 -0.011946 -0.002144 2 C 0.104364 0.017751 -0.060653 -0.026332 -0.011510 -0.006314 3 H -0.000889 0.000634 -0.036824 -0.000022 0.002326 0.004254 4 H 0.013050 0.001342 -0.013845 0.001146 0.002899 -0.000435 5 C -0.104550 -0.111395 -0.037138 -0.007886 0.010095 0.014231 6 H -0.056679 -0.015449 0.007884 0.028331 -0.008247 0.006896 7 C 5.970488 0.542002 0.092530 -0.123398 0.012198 0.033691 8 H 0.542002 0.652878 -0.099134 -0.129214 0.031489 -0.068120 9 H 0.092530 -0.099134 0.813071 0.034090 -0.061671 0.009388 10 C -0.123398 -0.129214 0.034090 5.905825 0.323104 -0.375947 11 H 0.012198 0.031489 -0.061671 0.323104 0.651883 -0.175362 12 C 0.033691 -0.068120 0.009388 -0.375947 -0.175362 6.387767 13 H -0.035757 -0.039414 0.008495 -0.044608 -0.019292 0.447079 14 H 0.010620 0.005413 -0.024233 0.002420 0.020803 0.363978 15 H -0.001345 -0.005671 0.001648 -0.059031 -0.038268 0.475060 16 O 0.038474 0.011041 0.047015 -0.006303 -0.003951 -0.001382 17 O 0.080308 -0.048808 -0.021435 -0.018986 0.001043 0.003944 18 H 0.001299 0.006620 0.001225 0.002602 0.000103 -0.000192 19 O 0.085370 0.016096 0.004217 -0.114040 -0.105423 0.056123 20 O 0.001458 0.003433 -0.000222 -0.029415 -0.043003 0.011082 13 14 15 16 17 18 1 H -0.000835 0.000045 -0.000280 -0.010523 -0.002590 0.000314 2 C -0.001635 0.001279 -0.000181 0.010540 -0.008384 -0.002536 3 H 0.000012 0.000317 0.000351 0.014939 -0.001983 -0.000857 4 H 0.000052 0.000044 0.000007 0.029892 0.000982 -0.000830 5 C 0.010460 -0.000026 -0.001398 -0.161009 -0.120785 -0.005604 6 H 0.001812 -0.000996 0.000233 -0.081808 0.035267 0.017339 7 C -0.035757 0.010620 -0.001345 0.038474 0.080308 0.001299 8 H -0.039414 0.005413 -0.005671 0.011041 -0.048808 0.006620 9 H 0.008495 -0.024233 0.001648 0.047015 -0.021435 0.001225 10 C -0.044608 0.002420 -0.059031 -0.006303 -0.018986 0.002602 11 H -0.019292 0.020803 -0.038268 -0.003951 0.001043 0.000103 12 C 0.447079 0.363978 0.475060 -0.001382 0.003944 -0.000192 13 H 0.406491 -0.009597 -0.001235 -0.000780 0.000742 -0.000252 14 H -0.009597 0.359835 -0.007442 -0.000421 0.000401 0.000021 15 H -0.001235 -0.007442 0.394132 0.000124 0.000221 0.000040 16 O -0.000780 -0.000421 0.000124 8.729776 -0.106802 -0.000215 17 O 0.000742 0.000401 0.000221 -0.106802 8.345849 0.189568 18 H -0.000252 0.000021 0.000040 -0.000215 0.189568 0.613705 19 O 0.020525 -0.006741 0.018401 0.000019 -0.002844 -0.000002 20 O -0.000571 -0.001493 -0.001024 0.003343 0.000117 0.000018 19 20 1 H -0.001511 0.016376 2 C 0.008800 0.000307 3 H -0.000143 0.000960 4 H -0.000894 -0.001929 5 C 0.002546 -0.013382 6 H 0.008320 -0.010611 7 C 0.085370 0.001458 8 H 0.016096 0.003433 9 H 0.004217 -0.000222 10 C -0.114040 -0.029415 11 H -0.105423 -0.043003 12 C 0.056123 0.011082 13 H 0.020525 -0.000571 14 H -0.006741 -0.001493 15 H 0.018401 -0.001024 16 O 0.000019 0.003343 17 O -0.002844 0.000117 18 H -0.000002 0.000018 19 O 8.533813 -0.253967 20 O -0.253967 8.682343 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001734 0.001463 -0.000491 -0.000080 -0.001434 -0.001648 2 C 0.001463 -0.003336 -0.001123 -0.001242 0.000320 0.000059 3 H -0.000491 -0.001123 -0.000173 0.000225 0.000277 0.000755 4 H -0.000080 -0.001242 0.000225 0.000444 -0.000180 0.000931 5 C -0.001434 0.000320 0.000277 -0.000180 0.008805 0.002876 6 H -0.001648 0.000059 0.000755 0.000931 0.002876 0.005047 7 C 0.002855 -0.002752 -0.001615 -0.001426 -0.011353 -0.008288 8 H -0.000249 -0.001594 -0.000088 -0.000250 0.003161 0.003346 9 H 0.000048 0.002219 0.000754 0.000530 0.001096 -0.001720 10 C -0.002181 0.001157 0.001515 0.001174 0.002706 0.001563 11 H -0.000053 0.003338 0.000626 0.000401 -0.000371 -0.000836 12 C 0.000605 0.001224 -0.000138 -0.000044 -0.003004 -0.001617 13 H 0.000053 0.000176 0.000031 0.000005 -0.000540 -0.000222 14 H -0.000068 -0.000351 -0.000056 -0.000025 0.000360 0.000186 15 H 0.000005 0.000120 -0.000019 0.000012 -0.000182 -0.000109 16 O 0.000508 -0.000238 -0.000507 -0.000326 -0.002406 -0.002271 17 O -0.000012 0.000202 0.000031 0.000030 0.000003 -0.000164 18 H 0.000001 -0.000097 -0.000005 -0.000010 -0.000056 0.000163 19 O -0.000633 -0.001472 0.000087 0.000032 0.005328 0.006893 20 O 0.000707 -0.000593 -0.000403 -0.000413 -0.003184 -0.006024 7 8 9 10 11 12 1 H 0.002855 -0.000249 0.000048 -0.002181 -0.000053 0.000605 2 C -0.002752 -0.001594 0.002219 0.001157 0.003338 0.001224 3 H -0.001615 -0.000088 0.000754 0.001515 0.000626 -0.000138 4 H -0.001426 -0.000250 0.000530 0.001174 0.000401 -0.000044 5 C -0.011353 0.003161 0.001096 0.002706 -0.000371 -0.003004 6 H -0.008288 0.003346 -0.001720 0.001563 -0.000836 -0.001617 7 C 0.001144 -0.018906 0.020310 0.012095 0.006595 0.012531 8 H -0.018906 -0.001331 0.008879 0.009775 0.001248 -0.004098 9 H 0.020310 0.008879 -0.016026 -0.011459 -0.002304 -0.001654 10 C 0.012095 0.009775 -0.011459 0.056315 0.006410 -0.064605 11 H 0.006595 0.001248 -0.002304 0.006410 0.002584 -0.009767 12 C 0.012531 -0.004098 -0.001654 -0.064605 -0.009767 0.055077 13 H 0.004294 0.001526 -0.001805 0.002371 0.000156 -0.004190 14 H -0.005274 -0.000345 0.001713 0.011085 0.001240 -0.006617 15 H 0.001493 -0.000982 0.000295 -0.029241 -0.002147 0.021132 16 O 0.004140 -0.001986 0.000460 -0.000802 0.000152 0.000802 17 O 0.000040 -0.000005 -0.000077 -0.000256 -0.000071 -0.000039 18 H 0.000024 0.000140 -0.000050 0.000015 0.000004 0.000002 19 O -0.015837 0.007124 -0.000296 -0.034233 -0.004709 0.013839 20 O 0.005828 -0.003538 0.001061 0.022190 -0.002520 -0.004193 13 14 15 16 17 18 1 H 0.000053 -0.000068 0.000005 0.000508 -0.000012 0.000001 2 C 0.000176 -0.000351 0.000120 -0.000238 0.000202 -0.000097 3 H 0.000031 -0.000056 -0.000019 -0.000507 0.000031 -0.000005 4 H 0.000005 -0.000025 0.000012 -0.000326 0.000030 -0.000010 5 C -0.000540 0.000360 -0.000182 -0.002406 0.000003 -0.000056 6 H -0.000222 0.000186 -0.000109 -0.002271 -0.000164 0.000163 7 C 0.004294 -0.005274 0.001493 0.004140 0.000040 0.000024 8 H 0.001526 -0.000345 -0.000982 -0.001986 -0.000005 0.000140 9 H -0.001805 0.001713 0.000295 0.000460 -0.000077 -0.000050 10 C 0.002371 0.011085 -0.029241 -0.000802 -0.000256 0.000015 11 H 0.000156 0.001240 -0.002147 0.000152 -0.000071 0.000004 12 C -0.004190 -0.006617 0.021132 0.000802 -0.000039 0.000002 13 H -0.002322 0.001707 -0.000356 0.000078 0.000006 -0.000004 14 H 0.001707 0.001025 -0.003922 -0.000091 0.000003 0.000002 15 H -0.000356 -0.003922 0.008834 0.000082 -0.000004 0.000001 16 O 0.000078 -0.000091 0.000082 0.002990 0.000275 -0.000065 17 O 0.000006 0.000003 -0.000004 0.000275 -0.000128 0.000001 18 H -0.000004 0.000002 0.000001 -0.000065 0.000001 0.000001 19 O -0.001148 -0.000757 0.009470 -0.002054 0.000161 0.000024 20 O -0.000362 0.000560 -0.001860 0.001526 -0.000041 -0.000013 19 20 1 H -0.000633 0.000707 2 C -0.001472 -0.000593 3 H 0.000087 -0.000403 4 H 0.000032 -0.000413 5 C 0.005328 -0.003184 6 H 0.006893 -0.006024 7 C -0.015837 0.005828 8 H 0.007124 -0.003538 9 H -0.000296 0.001061 10 C -0.034233 0.022190 11 H -0.004709 -0.002520 12 C 0.013839 -0.004193 13 H -0.001148 -0.000362 14 H -0.000757 0.000560 15 H 0.009470 -0.001860 16 O -0.002054 0.001526 17 O 0.000161 -0.000041 18 H 0.000024 -0.000013 19 O 0.473529 -0.159316 20 O -0.159316 0.852073 Mulliken charges and spin densities: 1 2 1 H 0.331964 0.001130 2 C -1.033454 -0.002520 3 H 0.254985 -0.000315 4 H 0.208965 -0.000213 5 C 0.687440 0.002221 6 H 0.295001 -0.001081 7 C -0.643259 0.005896 8 H 0.228206 0.001829 9 H 0.306290 0.001973 10 C 0.647632 -0.014408 11 H 0.422731 -0.000025 12 C -1.183597 0.005246 13 H 0.258308 -0.000546 14 H 0.285773 0.000375 15 H 0.225658 0.002622 16 O -0.511969 0.000268 17 O -0.325825 -0.000046 18 H 0.177636 0.000077 19 O -0.268665 0.296032 20 O -0.363819 0.701486 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.237540 -0.001918 5 C 0.982441 0.001140 7 C -0.108763 0.009698 10 C 1.070363 -0.014433 12 C -0.413858 0.007697 16 O -0.511969 0.000268 17 O -0.148189 0.000031 19 O -0.268665 0.296032 20 O -0.363819 0.701486 Electronic spatial extent (au): = 1486.6815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1375 Y= -0.4312 Z= 1.5140 Tot= 1.5802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6973 YY= -56.8983 ZZ= -53.4569 XY= -6.4535 XZ= 8.3710 YZ= 1.5640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9869 YY= -2.2142 ZZ= 1.2273 XY= -6.4535 XZ= 8.3710 YZ= 1.5640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.0763 YYY= -0.0613 ZZZ= -10.0453 XYY= -0.6744 XXY= 0.9076 XXZ= -14.0575 XZZ= -14.9262 YZZ= -3.3656 YYZ= 0.9040 XYZ= 2.0554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.5603 YYYY= -423.8969 ZZZZ= -300.2682 XXXY= 5.5476 XXXZ= 76.5078 YYYX= 2.5173 YYYZ= 1.5473 ZZZX= 23.5680 ZZZY= -0.5628 XXYY= -265.6094 XXZZ= -210.9585 YYZZ= -123.7854 XXYZ= 9.4525 YYXZ= 2.0589 ZZXY= 4.8345 N-N= 4.924486630599D+02 E-N=-2.151745551621D+03 KE= 4.946854274336D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01484 0.00530 0.00495 2 C(13) -0.00018 -0.20765 -0.07409 -0.06926 3 H(1) -0.00001 -0.02900 -0.01035 -0.00967 4 H(1) -0.00001 -0.05376 -0.01918 -0.01793 5 C(13) 0.00062 0.69666 0.24859 0.23238 6 H(1) 0.00030 1.35947 0.48509 0.45347 7 C(13) 0.01089 12.23902 4.36719 4.08250 8 H(1) 0.00003 0.12552 0.04479 0.04187 9 H(1) 0.00102 4.56997 1.63068 1.52438 10 C(13) -0.00981 -11.02778 -3.93499 -3.67847 11 H(1) 0.00106 4.73698 1.69027 1.58009 12 C(13) 0.00294 3.30135 1.17800 1.10121 13 H(1) -0.00011 -0.50933 -0.18174 -0.16990 14 H(1) 0.00016 0.70530 0.25167 0.23526 15 H(1) -0.00007 -0.29571 -0.10552 -0.09864 16 O(17) 0.00027 -0.16350 -0.05834 -0.05454 17 O(17) 0.00006 -0.03650 -0.01302 -0.01218 18 H(1) 0.00000 -0.00361 -0.00129 -0.00120 19 O(17) 0.04218 -25.57105 -9.12439 -8.52958 20 O(17) 0.03833 -23.23510 -8.29086 -7.75040 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000121 -0.003223 0.003344 2 Atom 0.001654 -0.002435 0.000780 3 Atom 0.000411 -0.001442 0.001031 4 Atom 0.001845 -0.001450 -0.000394 5 Atom 0.004676 -0.003596 -0.001080 6 Atom 0.014144 -0.006180 -0.007964 7 Atom 0.012482 -0.005999 -0.006483 8 Atom 0.000053 0.003824 -0.003877 9 Atom -0.001095 -0.000671 0.001766 10 Atom -0.004142 -0.002541 0.006683 11 Atom -0.010075 -0.008207 0.018282 12 Atom -0.005949 0.006563 -0.000614 13 Atom -0.003557 0.006392 -0.002835 14 Atom -0.002293 0.000630 0.001663 15 Atom 0.000536 -0.000062 -0.000474 16 Atom 0.007439 -0.003753 -0.003686 17 Atom 0.002147 -0.000442 -0.001704 18 Atom 0.001776 -0.000708 -0.001069 19 Atom 1.394361 -0.795010 -0.599351 20 Atom 2.567480 -1.394615 -1.172865 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001676 -0.005476 0.002172 2 Atom -0.000511 -0.004067 0.000223 3 Atom 0.000050 -0.002288 -0.000074 4 Atom -0.000892 -0.002252 0.000541 5 Atom 0.002648 -0.005347 -0.001896 6 Atom 0.003633 -0.003438 -0.001249 7 Atom 0.011664 -0.012980 -0.006822 8 Atom 0.006944 -0.001520 -0.001605 9 Atom 0.001924 -0.002354 -0.003487 10 Atom 0.000312 -0.004567 -0.011326 11 Atom -0.000452 -0.001581 -0.005636 12 Atom -0.004343 0.003084 -0.009478 13 Atom -0.002176 0.000871 -0.003520 14 Atom -0.000729 0.000720 -0.003417 15 Atom -0.004761 0.004755 -0.004695 16 Atom 0.003376 -0.002390 -0.000384 17 Atom 0.001854 0.000128 -0.000256 18 Atom 0.001079 0.000345 0.000113 19 Atom 0.414780 0.633892 0.094220 20 Atom 0.723830 1.132007 0.209774 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0041 -2.214 -0.790 -0.738 0.8153 0.2450 0.5247 1 H(1) Bbb -0.0039 -2.067 -0.738 -0.690 -0.0675 0.9401 -0.3341 Bcc 0.0080 4.281 1.528 1.428 -0.5752 0.2369 0.7830 Baa -0.0029 -0.394 -0.141 -0.132 0.6425 0.3501 0.6816 2 C(13) Bbb -0.0024 -0.323 -0.115 -0.108 -0.1867 0.9343 -0.3038 Bcc 0.0053 0.717 0.256 0.239 0.7432 -0.0680 -0.6656 Baa -0.0016 -0.848 -0.302 -0.283 0.7500 0.0746 0.6572 3 H(1) Bbb -0.0014 -0.770 -0.275 -0.257 -0.0692 0.9970 -0.0341 Bcc 0.0030 1.618 0.577 0.540 -0.6578 -0.0199 0.7529 Baa -0.0018 -0.955 -0.341 -0.319 0.5389 0.0793 0.8386 4 H(1) Bbb -0.0017 -0.892 -0.318 -0.297 0.1334 0.9750 -0.1779 Bcc 0.0035 1.847 0.659 0.616 0.8317 -0.2078 -0.5149 Baa -0.0046 -0.622 -0.222 -0.208 0.1236 0.7866 0.6049 5 C(13) Bbb -0.0041 -0.548 -0.196 -0.183 0.5478 -0.5624 0.6194 Bcc 0.0087 1.171 0.418 0.391 0.8274 0.2548 -0.5005 Baa -0.0087 -4.659 -1.662 -1.554 0.0880 0.3341 0.9384 6 H(1) Bbb -0.0066 -3.521 -1.257 -1.175 -0.2136 0.9265 -0.3098 Bcc 0.0153 8.180 2.919 2.729 0.9730 0.1732 -0.1529 Baa -0.0134 -1.802 -0.643 -0.601 0.2629 0.3955 0.8801 7 C(13) Bbb -0.0115 -1.547 -0.552 -0.516 -0.5188 0.8270 -0.2167 Bcc 0.0250 3.349 1.195 1.117 0.8135 0.3997 -0.4226 Baa -0.0053 -2.831 -1.010 -0.944 0.7959 -0.5688 0.2074 8 H(1) Bbb -0.0042 -2.235 -0.797 -0.745 -0.0700 0.2539 0.9647 Bcc 0.0095 5.066 1.808 1.690 0.6014 0.7823 -0.1622 Baa -0.0032 -1.705 -0.608 -0.569 -0.2310 0.8442 0.4837 9 H(1) Bbb -0.0024 -1.290 -0.460 -0.430 0.8813 -0.0291 0.4716 Bcc 0.0056 2.995 1.069 0.999 -0.4122 -0.5353 0.7373 Baa -0.0110 -1.476 -0.527 -0.492 0.3442 0.7477 0.5678 10 C(13) Bbb -0.0041 -0.554 -0.198 -0.185 0.9166 -0.3987 -0.0305 Bcc 0.0151 2.030 0.724 0.677 -0.2036 -0.5310 0.8226 Baa -0.0106 -5.659 -2.019 -1.888 0.8541 0.4997 0.1442 11 H(1) Bbb -0.0089 -4.747 -1.694 -1.583 -0.5178 0.8432 0.1447 Bcc 0.0195 10.406 3.713 3.471 -0.0493 -0.1983 0.9789 Baa -0.0074 -0.988 -0.352 -0.329 0.9168 0.0142 -0.3992 12 C(13) Bbb -0.0071 -0.958 -0.342 -0.319 0.3099 0.6054 0.7331 Bcc 0.0145 1.945 0.694 0.649 -0.2521 0.7958 -0.5506 Baa -0.0042 -2.216 -0.791 -0.739 -0.6987 0.0926 0.7094 13 H(1) Bbb -0.0039 -2.081 -0.743 -0.694 0.6876 0.3608 0.6301 Bcc 0.0081 4.297 1.533 1.433 -0.1976 0.9280 -0.3158 Baa -0.0025 -1.324 -0.472 -0.442 0.8922 0.4121 0.1848 14 H(1) Bbb -0.0023 -1.211 -0.432 -0.404 -0.4282 0.6419 0.6361 Bcc 0.0048 2.535 0.905 0.846 0.1435 -0.6466 0.7492 Baa -0.0050 -2.666 -0.951 -0.889 -0.1913 0.5734 0.7966 15 H(1) Bbb -0.0045 -2.397 -0.855 -0.799 0.7762 0.5852 -0.2348 Bcc 0.0095 5.062 1.806 1.689 0.6008 -0.5734 0.5570 Baa -0.0048 0.347 0.124 0.116 -0.3135 0.8741 -0.3710 16 O(17) Bbb -0.0040 0.292 0.104 0.098 0.0686 0.4106 0.9092 Bcc 0.0088 -0.640 -0.228 -0.213 0.9471 0.2596 -0.1887 Baa -0.0019 0.136 0.049 0.045 -0.2400 0.4622 0.8537 17 O(17) Bbb -0.0012 0.089 0.032 0.030 -0.3953 0.7567 -0.5208 Bcc 0.0031 -0.225 -0.080 -0.075 0.8867 0.4624 -0.0011 Baa -0.0011 -0.600 -0.214 -0.200 -0.3261 0.6607 0.6761 18 H(1) Bbb -0.0011 -0.584 -0.208 -0.195 0.1625 -0.6654 0.7286 Bcc 0.0022 1.184 0.423 0.395 0.9313 0.3475 0.1096 Baa -0.8755 63.352 22.605 21.132 -0.2316 0.9505 0.2072 19 O(17) Bbb -0.7770 56.222 20.061 18.754 -0.2246 -0.2595 0.9393 Bcc 1.6525 -119.574 -42.667 -39.885 0.9465 0.1709 0.2736 Baa -1.5250 110.347 39.374 36.808 -0.1053 0.9658 -0.2367 20 O(17) Bbb -1.4873 107.618 38.401 35.898 -0.2961 0.1968 0.9347 Bcc 3.0123 -217.965 -77.775 -72.705 0.9493 0.1686 0.2652 --------------------------------------------------------------------------------- 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 -0.002676276 -0.002406446 -0.000602502 2 6 0.000681703 -0.000812908 -0.000881708 3 1 0.000817941 0.001024890 -0.003615577 4 1 0.003054868 -0.002737174 0.000318224 5 6 -0.004584438 -0.002314163 0.000931310 6 1 0.000099794 -0.001377984 0.002766904 7 6 0.000539847 0.000843201 0.000787185 8 1 0.000681760 0.002717011 0.002131597 9 1 0.000732603 0.001764519 -0.003209672 10 6 0.000303877 0.001702686 -0.005762101 11 1 -0.000861312 -0.002509480 -0.001479171 12 6 -0.000906310 0.000537742 0.000329056 13 1 -0.000160392 0.003135749 0.002193194 14 1 0.000102942 0.001680578 -0.003736429 15 1 -0.003997922 -0.000938314 0.000173038 16 8 0.006890618 -0.006661653 -0.012600364 17 8 -0.006796720 0.015968354 0.007190837 18 1 0.008434276 -0.005306360 0.006632697 19 8 -0.004716286 0.016307712 0.004629230 20 8 0.002359427 -0.020617958 0.003804251 ------------------------------------------------------------------- Cartesian Forces: Max 0.020617958 RMS 0.005335829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021025852 RMS 0.003941537 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 --- 0.00292 0.00372 0.00412 0.00461 0.00518 Eigenvalues --- 0.00634 0.01134 0.03214 0.03923 0.03945 Eigenvalues --- 0.04760 0.04990 0.05020 0.05583 0.05602 Eigenvalues --- 0.05709 0.05751 0.07754 0.07795 0.08884 Eigenvalues --- 0.12598 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16558 0.16696 Eigenvalues --- 0.19208 0.19283 0.22011 0.25000 0.25000 Eigenvalues --- 0.28894 0.29446 0.29721 0.30071 0.33815 Eigenvalues --- 0.34051 0.34109 0.34164 0.34177 0.34179 Eigenvalues --- 0.34279 0.34283 0.34314 0.34425 0.34577 Eigenvalues --- 0.37129 0.39292 0.52482 0.61209 RFO step: Lambda=-3.83435331D-03 EMin= 2.92276410D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04438870 RMS(Int)= 0.00086923 Iteration 2 RMS(Cart)= 0.00083936 RMS(Int)= 0.00001426 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00001425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06804 -0.00358 0.00000 -0.01032 -0.01032 2.05772 R2 2.07146 -0.00378 0.00000 -0.01097 -0.01097 2.06049 R3 2.06861 -0.00408 0.00000 -0.01178 -0.01178 2.05683 R4 2.88522 -0.00699 0.00000 -0.02321 -0.02321 2.86201 R5 2.07244 -0.00304 0.00000 -0.00883 -0.00883 2.06361 R6 2.90226 -0.00738 0.00000 -0.02521 -0.02521 2.87705 R7 2.72526 -0.00944 0.00000 -0.02380 -0.02380 2.70146 R8 2.07055 -0.00350 0.00000 -0.01012 -0.01012 2.06043 R9 2.07644 -0.00372 0.00000 -0.01089 -0.01089 2.06555 R10 2.89082 -0.00770 0.00000 -0.02582 -0.02582 2.86500 R11 2.06619 -0.00299 0.00000 -0.00859 -0.00859 2.05760 R12 2.87822 -0.00668 0.00000 -0.02193 -0.02193 2.85629 R13 2.79668 -0.00967 0.00000 -0.02767 -0.02767 2.76901 R14 2.07028 -0.00377 0.00000 -0.01091 -0.01091 2.05937 R15 2.07032 -0.00406 0.00000 -0.01175 -0.01175 2.05857 R16 2.06855 -0.00408 0.00000 -0.01177 -0.01177 2.05678 R17 2.75653 -0.01751 0.00000 -0.04667 -0.04667 2.70986 R18 1.84141 -0.01196 0.00000 -0.02262 -0.02262 1.81879 R19 2.49996 -0.02103 0.00000 -0.03414 -0.03414 2.46583 A1 1.90009 0.00062 0.00000 0.00240 0.00238 1.90247 A2 1.88450 0.00062 0.00000 0.00408 0.00408 1.88858 A3 1.92112 -0.00080 0.00000 -0.00549 -0.00550 1.91561 A4 1.89273 0.00067 0.00000 0.00520 0.00520 1.89793 A5 1.93805 -0.00068 0.00000 -0.00430 -0.00431 1.93374 A6 1.92620 -0.00036 0.00000 -0.00147 -0.00147 1.92473 A7 1.91960 0.00042 0.00000 -0.00064 -0.00071 1.91889 A8 1.99820 -0.00197 0.00000 -0.01193 -0.01196 1.98624 A9 1.81453 0.00106 0.00000 0.00682 0.00684 1.82137 A10 1.92782 0.00039 0.00000 -0.00196 -0.00201 1.92581 A11 1.88661 -0.00013 0.00000 0.00645 0.00644 1.89306 A12 1.91109 0.00034 0.00000 0.00284 0.00287 1.91396 A13 1.89337 0.00103 0.00000 0.00434 0.00432 1.89769 A14 1.89005 0.00113 0.00000 0.00433 0.00429 1.89434 A15 2.02894 -0.00347 0.00000 -0.01750 -0.01752 2.01143 A16 1.86864 -0.00032 0.00000 0.00580 0.00577 1.87441 A17 1.89567 0.00104 0.00000 0.00376 0.00376 1.89943 A18 1.88109 0.00078 0.00000 0.00096 0.00095 1.88204 A19 1.95711 0.00001 0.00000 -0.00339 -0.00339 1.95372 A20 1.97544 -0.00072 0.00000 -0.00449 -0.00449 1.97095 A21 1.90517 -0.00040 0.00000 -0.00316 -0.00315 1.90202 A22 1.94028 0.00035 0.00000 0.00356 0.00353 1.94382 A23 1.83374 0.00000 0.00000 0.00289 0.00287 1.83661 A24 1.84252 0.00085 0.00000 0.00555 0.00553 1.84806 A25 1.93656 -0.00075 0.00000 -0.00486 -0.00487 1.93169 A26 1.91498 -0.00054 0.00000 -0.00346 -0.00347 1.91151 A27 1.93438 -0.00040 0.00000 -0.00197 -0.00197 1.93241 A28 1.88833 0.00055 0.00000 0.00245 0.00244 1.89077 A29 1.89604 0.00065 0.00000 0.00425 0.00424 1.90028 A30 1.89238 0.00055 0.00000 0.00397 0.00397 1.89634 A31 1.88665 -0.00251 0.00000 -0.00990 -0.00990 1.87675 A32 1.74784 -0.00063 0.00000 -0.00387 -0.00387 1.74397 A33 1.96453 -0.00426 0.00000 -0.01680 -0.01680 1.94773 D1 -1.04480 0.00032 0.00000 0.00524 0.00524 -1.03956 D2 1.13773 -0.00032 0.00000 -0.00701 -0.00699 1.13073 D3 -3.06120 -0.00027 0.00000 -0.00548 -0.00549 -3.06669 D4 3.13305 0.00052 0.00000 0.00867 0.00866 -3.14148 D5 -0.96761 -0.00012 0.00000 -0.00358 -0.00357 -0.97118 D6 1.11665 -0.00006 0.00000 -0.00205 -0.00207 1.11458 D7 1.03357 0.00036 0.00000 0.00592 0.00592 1.03949 D8 -3.06709 -0.00028 0.00000 -0.00633 -0.00631 -3.07340 D9 -0.98283 -0.00023 0.00000 -0.00480 -0.00481 -0.98764 D10 2.96023 0.00084 0.00000 0.03411 0.03410 2.99434 D11 0.93787 0.00007 0.00000 0.02266 0.02264 0.96051 D12 -1.18162 0.00056 0.00000 0.03007 0.03006 -1.15156 D13 -1.14476 0.00020 0.00000 0.02246 0.02248 -1.12229 D14 3.11606 -0.00056 0.00000 0.01101 0.01101 3.12708 D15 0.99657 -0.00008 0.00000 0.01842 0.01843 1.01500 D16 0.93095 0.00049 0.00000 0.03096 0.03096 0.96192 D17 -1.09141 -0.00028 0.00000 0.01951 0.01950 -1.07191 D18 3.07228 0.00021 0.00000 0.02692 0.02692 3.09920 D19 2.98793 0.00082 0.00000 0.00444 0.00445 2.99238 D20 0.94839 -0.00012 0.00000 -0.00106 -0.00107 0.94733 D21 -1.15263 -0.00071 0.00000 -0.00423 -0.00423 -1.15686 D22 0.90321 0.00006 0.00000 0.01334 0.01334 0.91656 D23 3.11541 -0.00005 0.00000 0.01164 0.01165 3.12707 D24 -1.12136 0.00030 0.00000 0.01373 0.01374 -1.10762 D25 3.04334 -0.00023 0.00000 0.00958 0.00958 3.05291 D26 -1.02765 -0.00034 0.00000 0.00788 0.00788 -1.01977 D27 1.01876 0.00002 0.00000 0.00997 0.00998 1.02874 D28 -1.22103 0.00034 0.00000 0.01885 0.01884 -1.20219 D29 0.99117 0.00023 0.00000 0.01716 0.01715 1.00832 D30 3.03758 0.00058 0.00000 0.01925 0.01924 3.05682 D31 0.99605 -0.00007 0.00000 0.00099 0.00099 0.99705 D32 -1.08966 0.00007 0.00000 0.00323 0.00322 -1.08643 D33 3.10417 -0.00002 0.00000 0.00177 0.00177 3.10594 D34 -3.06607 -0.00035 0.00000 -0.00430 -0.00430 -3.07037 D35 1.13141 -0.00022 0.00000 -0.00206 -0.00207 1.12933 D36 -0.95795 -0.00031 0.00000 -0.00352 -0.00353 -0.96148 D37 -1.08676 0.00027 0.00000 0.00378 0.00379 -1.08296 D38 3.11072 0.00041 0.00000 0.00601 0.00602 3.11674 D39 1.02136 0.00032 0.00000 0.00456 0.00457 1.02593 D40 1.61325 -0.00016 0.00000 -0.02811 -0.02811 1.58513 D41 -0.48876 0.00004 0.00000 -0.02411 -0.02411 -0.51287 D42 -2.54120 -0.00074 0.00000 -0.03195 -0.03196 -2.57315 D43 -1.96901 0.00081 0.00000 0.09000 0.09000 -1.87901 Item Value Threshold Converged? Maximum Force 0.021026 0.000450 NO RMS Force 0.003942 0.000300 NO Maximum Displacement 0.175824 0.001800 NO RMS Displacement 0.044376 0.001200 NO Predicted change in Energy=-1.971304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.219887 1.988201 1.268930 2 6 0 -1.147240 1.418298 1.238412 3 1 0 -1.314243 0.959455 2.213329 4 1 0 -1.963604 2.107949 1.031987 5 6 0 -1.064469 0.363481 0.154784 6 1 0 -0.897118 0.837631 -0.814583 7 6 0 -0.006962 -0.700932 0.412884 8 1 0 -0.118113 -1.492059 -0.329131 9 1 0 -0.192999 -1.144851 1.394244 10 6 0 1.426318 -0.207207 0.390801 11 1 0 1.573024 0.645720 1.051522 12 6 0 2.430384 -1.301316 0.672508 13 1 0 2.320077 -2.117800 -0.040787 14 1 0 2.266304 -1.696867 1.674157 15 1 0 3.446582 -0.916143 0.612497 16 8 0 -2.360993 -0.238663 0.146465 17 8 0 -2.424935 -1.110719 -0.990097 18 1 0 -3.014752 -0.602604 -1.556018 19 8 0 1.739066 0.288069 -0.952324 20 8 0 1.481065 1.562054 -1.066583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088901 0.000000 3 H 1.774210 1.090362 0.000000 4 H 1.763811 1.088430 1.770953 0.000000 5 C 2.143444 1.514510 2.157586 2.149674 0.000000 6 H 2.474567 2.148144 3.058935 2.482121 1.092015 7 C 2.830121 2.544183 2.776233 3.478728 1.522469 8 H 3.830974 3.462148 3.728907 4.268318 2.138408 9 H 3.135672 2.739451 2.521149 3.721153 2.137940 10 C 2.881131 3.159733 3.491902 4.154833 2.566205 11 H 2.250345 2.834015 3.128025 3.827040 2.800030 12 C 4.266213 4.529452 4.637612 5.573099 3.905583 13 H 5.002602 5.114942 5.268664 6.112097 4.201209 14 H 4.463752 4.641812 4.490777 5.725481 4.200902 15 H 4.723253 5.190818 5.361529 6.212183 4.711318 16 O 3.286819 2.326169 2.608275 2.539420 1.429553 17 O 4.423657 3.604813 3.972555 3.829030 2.309737 18 H 4.743825 3.921796 4.420377 3.892272 2.768351 19 O 3.414955 3.795723 4.449137 4.578124 3.015159 20 O 2.920524 3.498808 4.351401 4.070349 3.067255 6 7 8 9 10 6 H 0.000000 7 C 2.160145 0.000000 8 H 2.503990 1.090331 0.000000 9 H 3.050399 1.093043 1.759597 0.000000 10 C 2.818331 1.516094 2.134107 2.123267 0.000000 11 H 3.101738 2.172023 3.055527 2.538197 1.088834 12 C 4.225967 2.523592 2.744904 2.725348 1.511483 13 H 4.436629 2.761964 2.533667 3.053113 2.153008 14 H 4.756548 2.783961 3.120986 2.535990 2.138146 15 H 4.896939 3.465996 3.731674 3.729610 2.152489 16 O 2.055469 2.413739 2.612988 2.660513 3.795315 17 O 2.482156 2.825398 2.429758 3.266157 4.189911 18 H 2.666154 3.596254 3.269083 4.118297 4.865136 19 O 2.696379 2.427041 2.646949 3.360435 1.465297 20 O 2.498809 3.086122 3.525451 4.023120 2.292869 11 12 13 14 15 11 H 0.000000 12 C 2.160940 0.000000 13 H 3.064029 1.089773 0.000000 14 H 2.521116 1.089350 1.766666 0.000000 15 H 2.478382 1.088402 1.771941 1.769099 0.000000 16 O 4.132524 4.935914 5.047637 5.086461 5.865501 17 O 4.820473 5.135630 4.942726 5.426743 6.089407 18 H 5.422663 5.924865 5.749100 6.286573 6.822727 19 O 2.042275 2.375740 2.637552 3.334120 2.610441 20 O 2.309652 3.482029 3.911205 4.329991 3.581065 16 17 18 19 20 16 O 0.000000 17 O 1.433996 0.000000 18 H 1.859651 0.962462 0.000000 19 O 4.277297 4.392828 4.874067 0.000000 20 O 4.413103 4.733540 5.013747 1.304859 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 -0.191249 1.974302 1.281928 2 6 0 -1.120608 1.407577 1.253327 3 1 0 -1.280270 0.938205 2.224454 4 1 0 -1.936644 2.101982 1.062098 5 6 0 -1.050864 0.364882 0.157124 6 1 0 -0.890757 0.849497 -0.808283 7 6 0 0.005601 -0.705571 0.393604 8 1 0 -0.114677 -1.487887 -0.356286 9 1 0 -0.172990 -1.160037 1.371515 10 6 0 1.440154 -0.215945 0.364182 11 1 0 1.595448 0.628983 1.033167 12 6 0 2.443300 -1.316199 0.624413 13 1 0 2.324046 -2.124200 -0.097056 14 1 0 2.287000 -1.722597 1.622959 15 1 0 3.460113 -0.933431 0.559600 16 8 0 -2.349279 -0.233221 0.153687 17 8 0 -2.426148 -1.092126 -0.992052 18 1 0 -3.019443 -0.575847 -1.546840 19 8 0 1.742359 0.293598 -0.976017 20 8 0 1.487309 1.569569 -1.073512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2078654 0.9602596 0.8888909 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 498.8909373114 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 = 498.8788847486 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.58D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.006998 -0.005726 -0.000504 Ang= -1.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865351976 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 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 -0.000644606 0.000257538 0.000125477 2 6 0.000844539 0.001138131 0.000059885 3 1 -0.000064804 0.000005612 0.000070355 4 1 0.000033735 0.000129583 0.000258133 5 6 -0.003436081 -0.000355744 0.002711327 6 1 -0.000270040 0.000035958 -0.000281176 7 6 0.000062890 -0.000109615 0.000372560 8 1 0.000360030 -0.000219314 0.000193390 9 1 -0.000342222 0.000069922 -0.000139200 10 6 0.001688131 -0.001069709 -0.003088869 11 1 0.000267261 -0.000488161 0.000265828 12 6 0.000324438 -0.000117624 0.000733790 13 1 0.000053359 -0.000069499 0.000036473 14 1 0.000161250 -0.000124947 -0.000117050 15 1 0.000194800 -0.000284793 0.000100676 16 8 0.003228175 -0.003063182 -0.004476730 17 8 -0.002981308 0.004148227 0.003487837 18 1 0.000358821 -0.001768846 -0.001399883 19 8 -0.001304878 0.005037840 0.002841179 20 8 0.001466508 -0.003151375 -0.001754000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037840 RMS 0.001687977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005406116 RMS 0.001180607 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-03 DEPred=-1.97D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0450D-01 Trust test= 9.43D-01 RLast= 1.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00374 0.00412 0.00460 0.00524 Eigenvalues --- 0.00641 0.01134 0.03310 0.03935 0.04032 Eigenvalues --- 0.04816 0.05022 0.05047 0.05626 0.05636 Eigenvalues --- 0.05748 0.05787 0.07673 0.07736 0.08707 Eigenvalues --- 0.12477 0.15723 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16140 0.16553 0.16600 Eigenvalues --- 0.19102 0.19324 0.22279 0.24262 0.25045 Eigenvalues --- 0.29053 0.29532 0.29914 0.31235 0.33841 Eigenvalues --- 0.34050 0.34118 0.34167 0.34178 0.34221 Eigenvalues --- 0.34278 0.34282 0.34385 0.34454 0.35547 Eigenvalues --- 0.37314 0.40000 0.52362 0.58463 RFO step: Lambda=-5.46817629D-04 EMin= 2.95115917D-03 Quartic linear search produced a step of -0.04592. Iteration 1 RMS(Cart)= 0.01783335 RMS(Int)= 0.00015738 Iteration 2 RMS(Cart)= 0.00019758 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05772 -0.00041 0.00047 -0.00310 -0.00263 2.05510 R2 2.06049 0.00007 0.00050 -0.00189 -0.00139 2.05910 R3 2.05683 0.00001 0.00054 -0.00222 -0.00168 2.05516 R4 2.86201 0.00142 0.00107 0.00014 0.00121 2.86321 R5 2.06361 0.00022 0.00041 -0.00105 -0.00065 2.06296 R6 2.87705 0.00231 0.00116 0.00281 0.00397 2.88102 R7 2.70146 -0.00025 0.00109 -0.00512 -0.00403 2.69744 R8 2.06043 -0.00001 0.00046 -0.00195 -0.00149 2.05894 R9 2.06555 -0.00009 0.00050 -0.00234 -0.00184 2.06371 R10 2.86500 0.00262 0.00119 0.00356 0.00475 2.86975 R11 2.05760 -0.00018 0.00039 -0.00214 -0.00175 2.05585 R12 2.85629 0.00106 0.00101 -0.00082 0.00019 2.85648 R13 2.76901 -0.00032 0.00127 -0.00615 -0.00488 2.76413 R14 2.05937 0.00002 0.00050 -0.00201 -0.00151 2.05786 R15 2.05857 -0.00009 0.00054 -0.00247 -0.00193 2.05664 R16 2.05678 0.00008 0.00054 -0.00203 -0.00149 2.05529 R17 2.70986 -0.00298 0.00214 -0.01652 -0.01438 2.69548 R18 1.81879 -0.00033 0.00104 -0.00489 -0.00385 1.81494 R19 2.46583 -0.00321 0.00157 -0.01147 -0.00990 2.45592 A1 1.90247 -0.00016 -0.00011 0.00055 0.00044 1.90291 A2 1.88858 -0.00047 -0.00019 -0.00219 -0.00238 1.88620 A3 1.91561 0.00065 0.00025 0.00325 0.00350 1.91911 A4 1.89793 -0.00019 -0.00024 -0.00099 -0.00123 1.89670 A5 1.93374 -0.00011 0.00020 -0.00138 -0.00118 1.93256 A6 1.92473 0.00026 0.00007 0.00070 0.00077 1.92550 A7 1.91889 -0.00025 0.00003 -0.00294 -0.00290 1.91599 A8 1.98624 0.00037 0.00055 0.00194 0.00247 1.98871 A9 1.82137 0.00019 -0.00031 0.00505 0.00472 1.82609 A10 1.92581 -0.00005 0.00009 -0.00182 -0.00172 1.92409 A11 1.89306 -0.00032 -0.00030 -0.00546 -0.00574 1.88731 A12 1.91396 0.00004 -0.00013 0.00322 0.00307 1.91702 A13 1.89769 -0.00060 -0.00020 0.00120 0.00099 1.89868 A14 1.89434 -0.00136 -0.00020 -0.00613 -0.00633 1.88801 A15 2.01143 0.00344 0.00080 0.01318 0.01398 2.02541 A16 1.87441 0.00043 -0.00027 -0.00297 -0.00325 1.87117 A17 1.89943 -0.00137 -0.00017 -0.00472 -0.00493 1.89450 A18 1.88204 -0.00069 -0.00004 -0.00159 -0.00162 1.88042 A19 1.95372 0.00011 0.00016 -0.00168 -0.00157 1.95215 A20 1.97095 -0.00073 0.00021 -0.00442 -0.00425 1.96670 A21 1.90202 0.00118 0.00014 0.00994 0.01008 1.91211 A22 1.94382 -0.00007 -0.00016 -0.00643 -0.00661 1.93721 A23 1.83661 -0.00022 -0.00013 0.00179 0.00166 1.83827 A24 1.84806 -0.00021 -0.00025 0.00207 0.00182 1.84988 A25 1.93169 -0.00001 0.00022 -0.00118 -0.00095 1.93073 A26 1.91151 0.00021 0.00016 0.00050 0.00066 1.91217 A27 1.93241 0.00046 0.00009 0.00260 0.00269 1.93509 A28 1.89077 -0.00016 -0.00011 -0.00103 -0.00114 1.88963 A29 1.90028 -0.00022 -0.00019 -0.00033 -0.00053 1.89976 A30 1.89634 -0.00029 -0.00018 -0.00063 -0.00081 1.89553 A31 1.87675 0.00518 0.00045 0.01782 0.01827 1.89502 A32 1.74397 0.00411 0.00018 0.02368 0.02386 1.76783 A33 1.94773 0.00541 0.00077 0.01737 0.01814 1.96587 D1 -1.03956 -0.00001 -0.00024 0.01350 0.01325 -1.02631 D2 1.13073 0.00001 0.00032 0.01023 0.01054 1.14128 D3 -3.06669 0.00038 0.00025 0.01851 0.01876 -3.04792 D4 -3.14148 -0.00016 -0.00040 0.01157 0.01117 -3.13030 D5 -0.97118 -0.00015 0.00016 0.00831 0.00847 -0.96272 D6 1.11458 0.00022 0.00009 0.01659 0.01669 1.13127 D7 1.03949 -0.00003 -0.00027 0.01325 0.01298 1.05247 D8 -3.07340 -0.00001 0.00029 0.00999 0.01027 -3.06313 D9 -0.98764 0.00035 0.00022 0.01827 0.01849 -0.96914 D10 2.99434 -0.00005 -0.00157 0.00582 0.00424 2.99858 D11 0.96051 0.00051 -0.00104 0.01204 0.01099 0.97151 D12 -1.15156 0.00010 -0.00138 0.00981 0.00845 -1.14311 D13 -1.12229 -0.00014 -0.00103 0.00195 0.00090 -1.12138 D14 3.12708 0.00042 -0.00051 0.00817 0.00765 3.13473 D15 1.01500 0.00001 -0.00085 0.00594 0.00511 1.02011 D16 0.96192 -0.00055 -0.00142 -0.00389 -0.00532 0.95659 D17 -1.07191 0.00001 -0.00090 0.00233 0.00143 -1.07048 D18 3.09920 -0.00040 -0.00124 0.00011 -0.00112 3.09809 D19 2.99238 -0.00037 -0.00020 -0.00934 -0.00955 2.98283 D20 0.94733 -0.00004 0.00005 -0.00602 -0.00596 0.94136 D21 -1.15686 0.00019 0.00019 -0.00239 -0.00218 -1.15905 D22 0.91656 0.00018 -0.00061 0.00583 0.00522 0.92178 D23 3.12707 -0.00041 -0.00054 -0.00790 -0.00843 3.11864 D24 -1.10762 -0.00035 -0.00063 -0.00152 -0.00214 -1.10976 D25 3.05291 0.00074 -0.00044 0.01301 0.01256 3.06547 D26 -1.01977 0.00015 -0.00036 -0.00072 -0.00109 -1.02085 D27 1.02874 0.00022 -0.00046 0.00567 0.00520 1.03393 D28 -1.20219 0.00016 -0.00087 0.00616 0.00530 -1.19689 D29 1.00832 -0.00043 -0.00079 -0.00757 -0.00835 0.99997 D30 3.05682 -0.00037 -0.00088 -0.00118 -0.00207 3.05476 D31 0.99705 0.00044 -0.00005 0.00839 0.00834 1.00538 D32 -1.08643 0.00051 -0.00015 0.01008 0.00992 -1.07651 D33 3.10594 0.00046 -0.00008 0.00892 0.00882 3.11476 D34 -3.07037 -0.00006 0.00020 -0.00274 -0.00253 -3.07290 D35 1.12933 0.00002 0.00010 -0.00105 -0.00094 1.12839 D36 -0.96148 -0.00003 0.00016 -0.00222 -0.00204 -0.96352 D37 -1.08296 -0.00046 -0.00017 -0.00260 -0.00277 -1.08574 D38 3.11674 -0.00038 -0.00028 -0.00091 -0.00118 3.11556 D39 1.02593 -0.00043 -0.00021 -0.00207 -0.00228 1.02364 D40 1.58513 0.00045 0.00129 0.01155 0.01283 1.59797 D41 -0.51287 -0.00017 0.00111 0.00740 0.00850 -0.50437 D42 -2.57315 0.00010 0.00147 0.01292 0.01440 -2.55875 D43 -1.87901 0.00004 -0.00413 0.03034 0.02620 -1.85281 Item Value Threshold Converged? Maximum Force 0.005406 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.102529 0.001800 NO RMS Displacement 0.017814 0.001200 NO Predicted change in Energy=-2.785713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.241487 2.008321 1.255324 2 6 0 -1.156631 1.421013 1.239271 3 1 0 -1.301897 0.962792 2.217136 4 1 0 -1.987030 2.095601 1.044026 5 6 0 -1.073021 0.362689 0.158238 6 1 0 -0.916171 0.837474 -0.812188 7 6 0 -0.002373 -0.693579 0.407892 8 1 0 -0.110628 -1.484911 -0.333176 9 1 0 -0.186607 -1.140534 1.387129 10 6 0 1.435084 -0.204306 0.385626 11 1 0 1.585506 0.640892 1.053875 12 6 0 2.430145 -1.305380 0.672630 13 1 0 2.319773 -2.118331 -0.043464 14 1 0 2.255323 -1.703498 1.670325 15 1 0 3.449420 -0.929210 0.622804 16 8 0 -2.363307 -0.247754 0.150836 17 8 0 -2.449563 -1.114303 -0.978869 18 1 0 -3.025792 -0.610317 -1.558844 19 8 0 1.761439 0.295743 -0.949654 20 8 0 1.535321 1.569295 -1.075917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087510 0.000000 3 H 1.772761 1.089627 0.000000 4 H 1.760450 1.087543 1.768855 0.000000 5 C 2.145496 1.515148 2.156750 2.150120 0.000000 6 H 2.469957 2.146351 3.056353 2.484986 1.091673 7 C 2.841756 2.548529 2.775913 3.481818 1.524571 8 H 3.839678 3.465704 3.730210 4.270555 2.140400 9 H 3.152090 2.743051 2.521262 3.719114 2.134381 10 C 2.909121 3.176061 3.493939 4.175396 2.581430 11 H 2.290927 2.856970 3.129519 3.857368 2.819101 12 C 4.296250 4.540844 4.632304 5.587132 3.913979 13 H 5.027540 5.124231 5.264989 6.122777 4.207991 14 H 4.492648 4.646483 4.479053 5.729132 4.199215 15 H 4.759408 5.207618 5.356918 6.235535 4.726235 16 O 3.288143 2.329278 2.619467 2.535879 1.427421 17 O 4.429221 3.608274 3.980692 3.822241 2.317193 18 H 4.746490 3.930587 4.438977 3.895633 2.776405 19 O 3.436068 3.817429 4.456180 4.611428 3.044022 20 O 2.963861 3.553686 4.388831 4.144648 3.127696 6 7 8 9 10 6 H 0.000000 7 C 2.160496 0.000000 8 H 2.504361 1.089545 0.000000 9 H 3.046601 1.092070 1.756081 0.000000 10 C 2.836982 1.518607 2.132101 2.123539 0.000000 11 H 3.127176 2.172433 3.052838 2.534743 1.087908 12 C 4.241974 2.522208 2.738505 2.717550 1.511583 13 H 4.449612 2.761521 2.528241 3.047068 2.151809 14 H 4.762120 2.776844 3.107977 2.521934 2.137948 15 H 4.923288 3.466494 3.727820 3.721498 2.153900 16 O 2.049228 2.416371 2.615222 2.657724 3.805889 17 O 2.487671 2.844092 2.454565 3.274081 4.216685 18 H 2.665351 3.607776 3.281061 4.125635 4.883158 19 O 2.735319 2.435717 2.656202 3.364273 1.462713 20 O 2.571950 3.112360 3.548096 4.046579 2.300394 11 12 13 14 15 11 H 0.000000 12 C 2.155629 0.000000 13 H 3.058857 1.088973 0.000000 14 H 2.514921 1.088327 1.764458 0.000000 15 H 2.474918 1.087615 1.770317 1.767113 0.000000 16 O 4.147083 4.936398 5.046587 5.075409 5.871535 17 O 4.847117 5.155145 4.962824 5.431513 6.115359 18 H 5.445723 5.935474 5.757217 6.285918 6.840296 19 O 2.040640 2.375409 2.638308 3.332443 2.611975 20 O 2.323889 3.481649 3.908951 4.332599 3.576584 16 17 18 19 20 16 O 0.000000 17 O 1.426387 0.000000 18 H 1.869050 0.960423 0.000000 19 O 4.303487 4.440904 4.910157 0.000000 20 O 4.472794 4.805249 5.078157 1.299618 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 -0.210110 1.984179 1.284654 2 6 0 -1.131102 1.406369 1.260434 3 1 0 -1.277215 0.929987 2.229454 4 1 0 -1.955486 2.092913 1.082109 5 6 0 -1.062108 0.369275 0.158005 6 1 0 -0.904218 0.861953 -0.803290 7 6 0 -0.001076 -0.702318 0.382094 8 1 0 -0.119996 -1.477447 -0.374307 9 1 0 -0.186039 -1.167081 1.352868 10 6 0 1.441079 -0.226898 0.363950 11 1 0 1.602423 0.603134 1.048463 12 6 0 2.426223 -1.343295 0.624781 13 1 0 2.305066 -2.140518 -0.107077 14 1 0 2.251228 -1.759697 1.614953 15 1 0 3.448991 -0.976269 0.578473 16 8 0 -2.358417 -0.228138 0.143464 17 8 0 -2.457558 -1.070848 -1.003093 18 1 0 -3.030938 -0.549616 -1.570513 19 8 0 1.767335 0.296719 -0.962289 20 8 0 1.553413 1.574725 -1.062004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2048513 0.9476762 0.8768466 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 497.6916022980 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 = 497.6795593611 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.004038 0.002611 0.004066 Ang= -0.72 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) = -497.865593391 A.U. after 15 cycles NFock= 15 Conv=0.55D-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 0.000534603 0.000229053 -0.000033756 2 6 0.000057239 -0.000220441 -0.000066067 3 1 -0.000090138 -0.000100768 0.000628270 4 1 -0.000533596 0.000326663 -0.000036713 5 6 -0.000421067 0.000037552 -0.000425761 6 1 0.000554366 0.000499887 -0.000790571 7 6 -0.000044683 0.000152200 -0.000129298 8 1 -0.000216139 -0.000509697 -0.000446643 9 1 -0.000023254 -0.000297960 0.000527779 10 6 0.000108631 0.000701055 -0.000596009 11 1 -0.000045711 0.000657179 0.000549078 12 6 0.000071751 -0.000260746 -0.000051461 13 1 0.000086111 -0.000537115 -0.000364606 14 1 -0.000059868 -0.000223697 0.000494845 15 1 0.000556241 0.000121740 -0.000039951 16 8 -0.000357436 -0.000894046 -0.000583428 17 8 0.001345523 -0.000503292 0.002122358 18 1 -0.001017379 0.001172643 -0.001087102 19 8 -0.000074697 -0.001009305 0.000233419 20 8 -0.000430499 0.000659098 0.000095617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122358 RMS 0.000570343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001881500 RMS 0.000405750 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= -2.41D-04 DEPred=-2.79D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 8.4847D-01 2.3630D-01 Trust test= 8.67D-01 RLast= 7.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00371 0.00409 0.00460 0.00506 Eigenvalues --- 0.00650 0.01140 0.03240 0.03965 0.04055 Eigenvalues --- 0.04797 0.04984 0.05076 0.05624 0.05626 Eigenvalues --- 0.05728 0.05783 0.07681 0.07769 0.08846 Eigenvalues --- 0.12626 0.15540 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16071 0.16657 0.16925 Eigenvalues --- 0.19331 0.19390 0.22697 0.24641 0.25310 Eigenvalues --- 0.28967 0.29462 0.29887 0.30364 0.33841 Eigenvalues --- 0.34084 0.34122 0.34171 0.34178 0.34234 Eigenvalues --- 0.34275 0.34282 0.34394 0.35094 0.35952 Eigenvalues --- 0.37905 0.39939 0.53962 0.59258 RFO step: Lambda=-6.57598832D-05 EMin= 2.94265704D-03 Quartic linear search produced a step of -0.11064. Iteration 1 RMS(Cart)= 0.01405674 RMS(Int)= 0.00024268 Iteration 2 RMS(Cart)= 0.00023163 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05510 0.00057 0.00029 0.00092 0.00121 2.05631 R2 2.05910 0.00062 0.00015 0.00134 0.00149 2.06059 R3 2.05516 0.00062 0.00019 0.00127 0.00145 2.05661 R4 2.86321 0.00052 -0.00013 0.00195 0.00182 2.86503 R5 2.06296 0.00100 0.00007 0.00249 0.00256 2.06552 R6 2.88102 0.00037 -0.00044 0.00222 0.00178 2.88280 R7 2.69744 0.00012 0.00045 -0.00052 -0.00007 2.69736 R8 2.05894 0.00070 0.00016 0.00151 0.00167 2.06061 R9 2.06371 0.00060 0.00020 0.00120 0.00140 2.06512 R10 2.86975 0.00023 -0.00053 0.00195 0.00143 2.87118 R11 2.05585 0.00084 0.00019 0.00179 0.00199 2.05784 R12 2.85648 0.00109 -0.00002 0.00338 0.00336 2.85983 R13 2.76413 -0.00053 0.00054 -0.00231 -0.00177 2.76235 R14 2.05786 0.00063 0.00017 0.00134 0.00151 2.05937 R15 2.05664 0.00055 0.00021 0.00103 0.00124 2.05788 R16 2.05529 0.00057 0.00016 0.00118 0.00134 2.05664 R17 2.69548 -0.00125 0.00159 -0.00600 -0.00441 2.69107 R18 1.81494 0.00188 0.00043 0.00240 0.00282 1.81776 R19 2.45592 0.00071 0.00110 -0.00107 0.00003 2.45595 A1 1.90291 -0.00005 -0.00005 -0.00026 -0.00030 1.90261 A2 1.88620 0.00009 0.00026 -0.00009 0.00017 1.88637 A3 1.91911 -0.00018 -0.00039 -0.00016 -0.00055 1.91856 A4 1.89670 -0.00014 0.00014 -0.00101 -0.00088 1.89583 A5 1.93256 0.00027 0.00013 0.00121 0.00134 1.93389 A6 1.92550 0.00001 -0.00008 0.00027 0.00018 1.92568 A7 1.91599 -0.00003 0.00032 -0.00075 -0.00043 1.91556 A8 1.98871 0.00008 -0.00027 0.00015 -0.00012 1.98859 A9 1.82609 0.00004 -0.00052 0.00117 0.00065 1.82674 A10 1.92409 -0.00011 0.00019 -0.00183 -0.00164 1.92245 A11 1.88731 0.00024 0.00064 0.00229 0.00292 1.89024 A12 1.91702 -0.00021 -0.00034 -0.00073 -0.00106 1.91596 A13 1.89868 0.00007 -0.00011 -0.00068 -0.00078 1.89790 A14 1.88801 0.00038 0.00070 0.00078 0.00148 1.88948 A15 2.02541 -0.00079 -0.00155 -0.00003 -0.00158 2.02383 A16 1.87117 -0.00014 0.00036 -0.00059 -0.00023 1.87093 A17 1.89450 0.00038 0.00055 0.00021 0.00075 1.89525 A18 1.88042 0.00014 0.00018 0.00027 0.00045 1.88087 A19 1.95215 -0.00011 0.00017 -0.00150 -0.00133 1.95083 A20 1.96670 0.00032 0.00047 0.00044 0.00092 1.96762 A21 1.91211 -0.00059 -0.00112 -0.00182 -0.00293 1.90917 A22 1.93721 -0.00001 0.00073 0.00067 0.00140 1.93861 A23 1.83827 0.00014 -0.00018 0.00076 0.00057 1.83884 A24 1.84988 0.00025 -0.00020 0.00158 0.00138 1.85126 A25 1.93073 0.00022 0.00011 0.00108 0.00119 1.93192 A26 1.91217 0.00000 -0.00007 0.00022 0.00014 1.91231 A27 1.93509 0.00005 -0.00030 0.00083 0.00054 1.93563 A28 1.88963 -0.00009 0.00013 -0.00063 -0.00051 1.88912 A29 1.89976 -0.00015 0.00006 -0.00098 -0.00092 1.89883 A30 1.89553 -0.00004 0.00009 -0.00059 -0.00050 1.89504 A31 1.89502 -0.00051 -0.00202 0.00251 0.00049 1.89551 A32 1.76783 -0.00029 -0.00264 0.00395 0.00131 1.76914 A33 1.96587 -0.00061 -0.00201 0.00216 0.00015 1.96602 D1 -1.02631 0.00014 -0.00147 0.00741 0.00594 -1.02036 D2 1.14128 0.00003 -0.00117 0.00452 0.00336 1.14464 D3 -3.04792 -0.00015 -0.00208 0.00449 0.00241 -3.04551 D4 -3.13030 0.00015 -0.00124 0.00706 0.00582 -3.12448 D5 -0.96272 0.00004 -0.00094 0.00417 0.00323 -0.95948 D6 1.13127 -0.00014 -0.00185 0.00414 0.00229 1.13356 D7 1.05247 0.00014 -0.00144 0.00736 0.00593 1.05840 D8 -3.06313 0.00004 -0.00114 0.00448 0.00334 -3.05979 D9 -0.96914 -0.00015 -0.00205 0.00444 0.00240 -0.96675 D10 2.99858 0.00004 -0.00047 0.00340 0.00293 3.00151 D11 0.97151 -0.00003 -0.00122 0.00405 0.00283 0.97434 D12 -1.14311 0.00003 -0.00094 0.00311 0.00218 -1.14094 D13 -1.12138 -0.00002 -0.00010 0.00109 0.00099 -1.12039 D14 3.13473 -0.00009 -0.00085 0.00173 0.00089 3.13562 D15 1.02011 -0.00003 -0.00057 0.00080 0.00023 1.02034 D16 0.95659 0.00009 0.00059 0.00233 0.00292 0.95951 D17 -1.07048 0.00001 -0.00016 0.00297 0.00281 -1.06767 D18 3.09809 0.00007 0.00012 0.00204 0.00216 3.10025 D19 2.98283 0.00012 0.00106 0.00589 0.00695 2.98977 D20 0.94136 0.00002 0.00066 0.00511 0.00577 0.94713 D21 -1.15905 0.00013 0.00024 0.00637 0.00661 -1.15244 D22 0.92178 -0.00001 -0.00058 0.01235 0.01177 0.93355 D23 3.11864 0.00014 0.00093 0.01239 0.01332 3.13196 D24 -1.10976 0.00026 0.00024 0.01345 0.01368 -1.09608 D25 3.06547 -0.00018 -0.00139 0.01160 0.01021 3.07568 D26 -1.02085 -0.00003 0.00012 0.01164 0.01176 -1.00909 D27 1.03393 0.00009 -0.00057 0.01269 0.01212 1.04605 D28 -1.19689 -0.00007 -0.00059 0.01115 0.01057 -1.18632 D29 0.99997 0.00008 0.00092 0.01119 0.01212 1.01209 D30 3.05476 0.00019 0.00023 0.01225 0.01248 3.06724 D31 1.00538 -0.00015 -0.00092 0.00072 -0.00021 1.00518 D32 -1.07651 -0.00017 -0.00110 0.00069 -0.00040 -1.07691 D33 3.11476 -0.00015 -0.00098 0.00076 -0.00022 3.11455 D34 -3.07290 -0.00006 0.00028 -0.00041 -0.00013 -3.07304 D35 1.12839 -0.00008 0.00010 -0.00043 -0.00033 1.12806 D36 -0.96352 -0.00006 0.00023 -0.00037 -0.00014 -0.96367 D37 -1.08574 0.00024 0.00031 0.00167 0.00197 -1.08376 D38 3.11556 0.00021 0.00013 0.00164 0.00178 3.11733 D39 1.02364 0.00023 0.00025 0.00171 0.00196 1.02561 D40 1.59797 -0.00037 -0.00142 -0.02351 -0.02493 1.57304 D41 -0.50437 -0.00001 -0.00094 -0.02121 -0.02215 -0.52652 D42 -2.55875 -0.00018 -0.00159 -0.02305 -0.02465 -2.58340 D43 -1.85281 0.00027 -0.00290 0.04957 0.04668 -1.80613 Item Value Threshold Converged? Maximum Force 0.001881 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.072101 0.001800 NO RMS Displacement 0.014112 0.001200 NO Predicted change in Energy=-3.703235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.239181 2.014981 1.244813 2 6 0 -1.155024 1.427451 1.234102 3 1 0 -1.298471 0.975279 2.215922 4 1 0 -1.986452 2.101491 1.037076 5 6 0 -1.073398 0.362884 0.157709 6 1 0 -0.912354 0.833318 -0.815668 7 6 0 -0.004492 -0.695086 0.413298 8 1 0 -0.113048 -1.488695 -0.326590 9 1 0 -0.190638 -1.139960 1.393948 10 6 0 1.433847 -0.206040 0.391555 11 1 0 1.584865 0.634803 1.066841 12 6 0 2.431364 -1.310484 0.666171 13 1 0 2.320018 -2.118383 -0.056671 14 1 0 2.259853 -1.717650 1.661503 15 1 0 3.451208 -0.933763 0.616661 16 8 0 -2.364337 -0.246114 0.153143 17 8 0 -2.448677 -1.123804 -0.965105 18 1 0 -2.987638 -0.606974 -1.571480 19 8 0 1.752522 0.305033 -0.940375 20 8 0 1.497536 1.573408 -1.063856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088152 0.000000 3 H 1.773734 1.090416 0.000000 4 H 1.761702 1.088311 1.769562 0.000000 5 C 2.146424 1.516109 2.159149 2.151676 0.000000 6 H 2.468819 2.147892 3.059375 2.488897 1.093026 7 C 2.844460 2.550020 2.777400 3.483978 1.525511 8 H 3.842000 3.467764 3.733733 4.273017 2.141300 9 H 3.158837 2.747215 2.525306 3.722810 2.136842 10 C 2.908608 3.174970 3.491331 4.176104 2.581596 11 H 2.294278 2.857142 3.122490 3.860877 2.822556 12 C 4.304109 4.547639 4.640917 5.594305 3.916893 13 H 5.032699 5.129811 5.275310 6.127749 4.209266 14 H 4.511246 4.662159 4.496768 5.745160 4.207206 15 H 4.765357 5.212862 5.362977 6.241607 4.729058 16 O 3.289465 2.330607 2.623534 2.536806 1.427384 17 O 4.429174 3.608179 3.980962 3.824254 2.315674 18 H 4.728653 3.920286 4.438605 3.891365 2.755909 19 O 3.415530 3.800263 4.440720 4.595378 3.032318 20 O 2.922520 3.512548 4.351133 4.102555 3.093104 6 7 8 9 10 6 H 0.000000 7 C 2.161155 0.000000 8 H 2.503964 1.090429 0.000000 9 H 3.049116 1.092812 1.757239 0.000000 10 C 2.835897 1.519362 2.133969 2.125077 0.000000 11 H 3.133585 2.172966 3.055127 2.531639 1.088960 12 C 4.239362 2.525086 2.737036 2.726469 1.513358 13 H 4.442618 2.765863 2.527681 3.060230 2.154823 14 H 4.765157 2.780452 3.104125 2.531841 2.140098 15 H 4.920855 3.469897 3.728484 3.729576 2.156385 16 O 2.052321 2.416221 2.615809 2.657730 3.805871 17 O 2.492579 2.838632 2.448675 3.265598 4.213883 18 H 2.636758 3.584168 3.254297 4.111088 4.854254 19 O 2.719596 2.433057 2.659801 3.363471 1.461774 20 O 2.533161 3.095826 3.537516 4.031514 2.299720 11 12 13 14 15 11 H 0.000000 12 C 2.158990 0.000000 13 H 3.063129 1.089770 0.000000 14 H 2.518584 1.088983 1.765313 0.000000 15 H 2.479172 1.088325 1.770958 1.767908 0.000000 16 O 4.148139 4.939113 5.049020 5.081704 5.874374 17 O 4.846748 5.148855 4.955289 5.424203 6.111198 18 H 5.423148 5.904879 5.722781 6.262742 6.808339 19 O 2.041022 2.377333 2.641198 3.334426 2.616201 20 O 2.329909 3.490253 3.914105 4.340481 3.595397 16 17 18 19 20 16 O 0.000000 17 O 1.424055 0.000000 18 H 1.868969 0.961917 0.000000 19 O 4.295122 4.437596 4.868178 0.000000 20 O 4.439123 4.780931 5.012837 1.299631 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 -0.205876 1.992757 1.266964 2 6 0 -1.126189 1.412378 1.250831 3 1 0 -1.267636 0.943605 2.225126 4 1 0 -1.953561 2.096068 1.070705 5 6 0 -1.058570 0.366876 0.154957 6 1 0 -0.899341 0.853623 -0.810667 7 6 0 0.003685 -0.703504 0.385363 8 1 0 -0.114960 -1.482767 -0.368101 9 1 0 -0.180411 -1.164641 1.358862 10 6 0 1.445546 -0.224908 0.364317 11 1 0 1.606653 0.602429 1.053803 12 6 0 2.436169 -1.341565 0.613312 13 1 0 2.314719 -2.135401 -0.123351 14 1 0 2.267073 -1.765375 1.602088 15 1 0 3.458548 -0.971642 0.564843 16 8 0 -2.354091 -0.232275 0.146700 17 8 0 -2.451246 -1.088939 -0.986710 18 1 0 -2.989615 -0.557211 -1.580601 19 8 0 1.760727 0.307777 -0.959953 20 8 0 1.514680 1.580049 -1.059081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2045329 0.9545690 0.8790708 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 498.1358721099 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 = 498.1238088930 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000896 -0.001470 -0.002165 Ang= 0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865626498 A.U. after 15 cycles NFock= 15 Conv=0.38D-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 0.000129871 -0.000012504 -0.000098027 2 6 -0.000006699 -0.000122910 -0.000015815 3 1 -0.000028640 -0.000033811 0.000083053 4 1 -0.000155818 0.000015094 -0.000016264 5 6 0.000117671 0.000104479 0.000119228 6 1 0.000061863 0.000113789 -0.000057335 7 6 0.000063645 -0.000106667 0.000022912 8 1 -0.000083097 -0.000043056 -0.000041324 9 1 -0.000017974 0.000005083 0.000114761 10 6 -0.000132913 0.000434864 -0.000113275 11 1 0.000009527 0.000041996 0.000245328 12 6 -0.000106083 0.000098405 -0.000214726 13 1 -0.000015575 -0.000038418 -0.000076380 14 1 -0.000073858 0.000016339 0.000097565 15 1 0.000093442 0.000066575 -0.000011100 16 8 -0.000139633 -0.000126844 0.000000126 17 8 0.000230509 -0.000206458 0.000378790 18 1 -0.000338769 0.000235824 -0.000381597 19 8 0.000579179 -0.001111437 -0.000203108 20 8 -0.000186648 0.000669657 0.000167187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111437 RMS 0.000233576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673032 RMS 0.000150304 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.31D-05 DEPred=-3.70D-05 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 8.4847D-01 2.2568D-01 Trust test= 8.94D-01 RLast= 7.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00294 0.00385 0.00401 0.00460 0.00542 Eigenvalues --- 0.00653 0.01148 0.03276 0.03929 0.04086 Eigenvalues --- 0.04793 0.05016 0.05028 0.05616 0.05618 Eigenvalues --- 0.05728 0.05778 0.07669 0.07968 0.08832 Eigenvalues --- 0.12582 0.15294 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16251 0.16648 0.17703 Eigenvalues --- 0.19340 0.19389 0.23131 0.23765 0.26209 Eigenvalues --- 0.28806 0.29182 0.29921 0.31794 0.33827 Eigenvalues --- 0.34087 0.34120 0.34165 0.34177 0.34236 Eigenvalues --- 0.34277 0.34281 0.34398 0.34722 0.35232 Eigenvalues --- 0.37544 0.40049 0.51805 0.59294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.14299601D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91809 0.08191 Iteration 1 RMS(Cart)= 0.00378244 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05631 0.00010 -0.00010 0.00051 0.00041 2.05672 R2 2.06059 0.00009 -0.00012 0.00052 0.00040 2.06099 R3 2.05661 0.00013 -0.00012 0.00062 0.00050 2.05711 R4 2.86503 -0.00014 -0.00015 -0.00011 -0.00026 2.86477 R5 2.06552 0.00011 -0.00021 0.00079 0.00058 2.06610 R6 2.88280 0.00007 -0.00015 0.00048 0.00033 2.88313 R7 2.69736 0.00027 0.00001 0.00057 0.00057 2.69794 R8 2.06061 0.00007 -0.00014 0.00050 0.00036 2.06097 R9 2.06512 0.00010 -0.00011 0.00055 0.00043 2.06555 R10 2.87118 0.00022 -0.00012 0.00084 0.00072 2.87190 R11 2.05784 0.00019 -0.00016 0.00087 0.00071 2.05855 R12 2.85983 -0.00021 -0.00027 0.00001 -0.00027 2.85957 R13 2.76235 -0.00004 0.00015 -0.00048 -0.00033 2.76202 R14 2.05937 0.00008 -0.00012 0.00050 0.00038 2.05974 R15 2.05788 0.00010 -0.00010 0.00049 0.00038 2.05826 R16 2.05664 0.00011 -0.00011 0.00054 0.00043 2.05707 R17 2.69107 -0.00001 0.00036 -0.00091 -0.00055 2.69052 R18 1.81776 0.00056 -0.00023 0.00149 0.00126 1.81902 R19 2.45595 0.00067 0.00000 0.00098 0.00098 2.45693 A1 1.90261 0.00007 0.00002 0.00036 0.00038 1.90299 A2 1.88637 0.00011 -0.00001 0.00068 0.00066 1.88704 A3 1.91856 -0.00017 0.00005 -0.00109 -0.00105 1.91752 A4 1.89583 -0.00001 0.00007 -0.00024 -0.00017 1.89566 A5 1.93389 0.00004 -0.00011 0.00050 0.00039 1.93429 A6 1.92568 -0.00004 -0.00002 -0.00018 -0.00020 1.92549 A7 1.91556 -0.00001 0.00004 -0.00040 -0.00036 1.91520 A8 1.98859 -0.00004 0.00001 -0.00052 -0.00051 1.98807 A9 1.82674 -0.00006 -0.00005 -0.00048 -0.00054 1.82621 A10 1.92245 0.00004 0.00013 0.00020 0.00033 1.92279 A11 1.89024 0.00003 -0.00024 0.00138 0.00114 1.89138 A12 1.91596 0.00004 0.00009 -0.00010 -0.00001 1.91595 A13 1.89790 -0.00008 0.00006 -0.00004 0.00002 1.89792 A14 1.88948 -0.00010 -0.00012 -0.00075 -0.00087 1.88861 A15 2.02383 0.00020 0.00013 0.00038 0.00051 2.02434 A16 1.87093 0.00004 0.00002 0.00000 0.00002 1.87095 A17 1.89525 0.00001 -0.00006 0.00110 0.00104 1.89629 A18 1.88087 -0.00008 -0.00004 -0.00073 -0.00077 1.88010 A19 1.95083 -0.00006 0.00011 -0.00026 -0.00015 1.95067 A20 1.96762 -0.00010 -0.00008 -0.00086 -0.00094 1.96668 A21 1.90917 0.00037 0.00024 0.00139 0.00163 1.91080 A22 1.93861 0.00007 -0.00011 -0.00019 -0.00030 1.93831 A23 1.83884 0.00007 -0.00005 0.00196 0.00191 1.84075 A24 1.85126 -0.00034 -0.00011 -0.00188 -0.00199 1.84927 A25 1.93192 -0.00001 -0.00010 0.00021 0.00011 1.93203 A26 1.91231 -0.00010 -0.00001 -0.00059 -0.00061 1.91170 A27 1.93563 -0.00002 -0.00004 -0.00004 -0.00008 1.93555 A28 1.88912 0.00006 0.00004 0.00025 0.00029 1.88942 A29 1.89883 0.00002 0.00008 0.00001 0.00009 1.89892 A30 1.89504 0.00006 0.00004 0.00017 0.00021 1.89524 A31 1.89551 0.00024 -0.00004 0.00079 0.00075 1.89626 A32 1.76914 0.00012 -0.00011 0.00074 0.00064 1.76977 A33 1.96602 -0.00058 -0.00001 -0.00220 -0.00221 1.96381 D1 -1.02036 0.00001 -0.00049 0.00426 0.00378 -1.01659 D2 1.14464 0.00002 -0.00027 0.00383 0.00355 1.14819 D3 -3.04551 0.00001 -0.00020 0.00310 0.00290 -3.04261 D4 -3.12448 0.00001 -0.00048 0.00421 0.00373 -3.12075 D5 -0.95948 0.00002 -0.00026 0.00378 0.00351 -0.95597 D6 1.13356 0.00001 -0.00019 0.00304 0.00286 1.13641 D7 1.05840 0.00001 -0.00049 0.00430 0.00382 1.06222 D8 -3.05979 0.00002 -0.00027 0.00387 0.00360 -3.05619 D9 -0.96675 0.00001 -0.00020 0.00314 0.00294 -0.96381 D10 3.00151 -0.00006 -0.00024 0.00041 0.00017 3.00168 D11 0.97434 -0.00001 -0.00023 0.00084 0.00061 0.97494 D12 -1.14094 0.00003 -0.00018 0.00211 0.00193 -1.13900 D13 -1.12039 -0.00008 -0.00008 -0.00035 -0.00043 -1.12082 D14 3.13562 -0.00003 -0.00007 0.00008 0.00001 3.13562 D15 1.02034 0.00001 -0.00002 0.00135 0.00133 1.02168 D16 0.95951 0.00001 -0.00024 0.00142 0.00118 0.96069 D17 -1.06767 0.00005 -0.00023 0.00184 0.00161 -1.06605 D18 3.10025 0.00010 -0.00018 0.00312 0.00294 3.10319 D19 2.98977 -0.00001 -0.00057 0.00011 -0.00046 2.98931 D20 0.94713 0.00002 -0.00047 0.00017 -0.00030 0.94683 D21 -1.15244 -0.00007 -0.00054 -0.00086 -0.00140 -1.15384 D22 0.93355 0.00005 -0.00096 -0.00149 -0.00245 0.93110 D23 3.13196 0.00002 -0.00109 -0.00264 -0.00373 3.12823 D24 -1.09608 -0.00023 -0.00112 -0.00460 -0.00572 -1.10180 D25 3.07568 0.00010 -0.00084 -0.00039 -0.00123 3.07446 D26 -1.00909 0.00006 -0.00096 -0.00154 -0.00251 -1.01160 D27 1.04605 -0.00019 -0.00099 -0.00350 -0.00450 1.04156 D28 -1.18632 0.00010 -0.00087 -0.00020 -0.00107 -1.18739 D29 1.01209 0.00007 -0.00099 -0.00136 -0.00235 1.00974 D30 3.06724 -0.00018 -0.00102 -0.00332 -0.00434 3.06290 D31 1.00518 0.00009 0.00002 0.00111 0.00113 1.00631 D32 -1.07691 0.00009 0.00003 0.00105 0.00108 -1.07583 D33 3.11455 0.00010 0.00002 0.00125 0.00126 3.11581 D34 -3.07304 -0.00001 0.00001 -0.00006 -0.00005 -3.07309 D35 1.12806 -0.00001 0.00003 -0.00013 -0.00011 1.12796 D36 -0.96367 0.00000 0.00001 0.00007 0.00008 -0.96359 D37 -1.08376 -0.00008 -0.00016 0.00111 0.00095 -1.08281 D38 3.11733 -0.00008 -0.00015 0.00105 0.00090 3.11823 D39 1.02561 -0.00007 -0.00016 0.00125 0.00109 1.02669 D40 1.57304 0.00011 0.00204 -0.00191 0.00013 1.57317 D41 -0.52652 -0.00005 0.00181 -0.00345 -0.00164 -0.52815 D42 -2.58340 -0.00001 0.00202 -0.00328 -0.00127 -2.58466 D43 -1.80613 -0.00007 -0.00382 -0.00097 -0.00479 -1.81092 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.016895 0.001800 NO RMS Displacement 0.003783 0.001200 NO Predicted change in Energy=-4.897752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.239759 2.015575 1.241849 2 6 0 -1.154533 1.425932 1.234530 3 1 0 -1.293236 0.972420 2.216649 4 1 0 -1.988874 2.097848 1.041131 5 6 0 -1.073709 0.363052 0.156605 6 1 0 -0.913621 0.835429 -0.816331 7 6 0 -0.003834 -0.694670 0.410196 8 1 0 -0.112388 -1.487593 -0.330711 9 1 0 -0.190089 -1.140703 1.390553 10 6 0 1.434672 -0.204834 0.390579 11 1 0 1.584230 0.636250 1.066497 12 6 0 2.431052 -1.309339 0.668285 13 1 0 2.321650 -2.117601 -0.054747 14 1 0 2.256115 -1.715834 1.663517 15 1 0 3.451299 -0.932676 0.621689 16 8 0 -2.364652 -0.246656 0.153733 17 8 0 -2.451921 -1.122605 -0.965285 18 1 0 -2.996578 -0.606903 -1.568579 19 8 0 1.758561 0.302962 -0.941154 20 8 0 1.503119 1.571642 -1.066007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088367 0.000000 3 H 1.774323 1.090628 0.000000 4 H 1.762515 1.088576 1.769842 0.000000 5 C 2.145707 1.515971 2.159468 2.151611 0.000000 6 H 2.466361 2.147734 3.059712 2.489987 1.093331 7 C 2.844774 2.549626 2.775792 3.483766 1.525686 8 H 3.842051 3.467661 3.732976 4.273001 2.141612 9 H 3.160170 2.746291 2.522827 3.721013 2.136514 10 C 2.908367 3.174214 3.487397 4.176868 2.582482 11 H 2.293518 2.855285 3.116997 3.860568 2.822619 12 C 4.303169 4.545191 4.634024 5.593182 3.916894 13 H 5.032407 5.128617 5.270187 6.127934 4.210317 14 H 4.508947 4.656956 4.486709 5.740336 4.204792 15 H 4.764524 5.210786 5.355735 6.241433 4.729789 16 O 3.288899 2.330250 2.624824 2.534835 1.427686 17 O 4.428687 3.607969 3.982007 3.822491 2.316308 18 H 4.730322 3.922113 4.441124 3.891238 2.759439 19 O 3.419332 3.805362 4.442224 4.603731 3.038164 20 O 2.925901 3.518069 4.353676 4.112291 3.097662 6 7 8 9 10 6 H 0.000000 7 C 2.161778 0.000000 8 H 2.504842 1.090621 0.000000 9 H 3.049415 1.093040 1.757590 0.000000 10 C 2.837827 1.519745 2.135211 2.125006 0.000000 11 H 3.134322 2.173482 3.056372 2.531952 1.089336 12 C 4.241574 2.524500 2.738404 2.724058 1.513217 13 H 4.446051 2.765642 2.529349 3.058113 2.154930 14 H 4.765061 2.778661 3.104648 2.527686 2.139687 15 H 4.924086 3.469772 3.730263 3.727483 2.156374 16 O 2.053636 2.416600 2.616736 2.656647 3.806930 17 O 2.494483 2.840458 2.451390 3.265913 4.217378 18 H 2.642898 3.588840 3.259829 4.113124 4.861681 19 O 2.727574 2.434636 2.660673 3.364263 1.461600 20 O 2.538697 3.096167 3.536869 4.032178 2.298302 11 12 13 14 15 11 H 0.000000 12 C 2.158934 0.000000 13 H 3.063441 1.089969 0.000000 14 H 2.517967 1.089187 1.765826 0.000000 15 H 2.478977 1.088553 1.771362 1.768390 0.000000 16 O 4.148051 4.938911 5.050280 5.078328 5.874938 17 O 4.848940 5.152363 4.960451 5.424769 6.115763 18 H 5.428891 5.912373 5.732141 6.266335 6.817516 19 O 2.042580 2.375300 2.638544 3.332777 2.614315 20 O 2.330045 3.488392 3.911924 4.338755 3.593791 16 17 18 19 20 16 O 0.000000 17 O 1.423763 0.000000 18 H 1.869617 0.962582 0.000000 19 O 4.301366 4.445332 4.881892 0.000000 20 O 4.444505 4.786590 5.024531 1.300149 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 -0.206315 1.992556 1.266279 2 6 0 -1.125957 1.410648 1.252667 3 1 0 -1.263286 0.939664 2.226722 4 1 0 -1.955712 2.092915 1.076549 5 6 0 -1.059537 0.367863 0.154324 6 1 0 -0.900621 0.857359 -0.810306 7 6 0 0.002865 -0.703197 0.382029 8 1 0 -0.116097 -1.480954 -0.373216 9 1 0 -0.181961 -1.166282 1.354720 10 6 0 1.445249 -0.224837 0.364005 11 1 0 1.605272 0.601973 1.054969 12 6 0 2.433899 -1.342529 0.615325 13 1 0 2.314054 -2.135956 -0.122336 14 1 0 2.260794 -1.766460 1.603578 15 1 0 3.456967 -0.973390 0.570421 16 8 0 -2.355474 -0.231119 0.146795 17 8 0 -2.455807 -1.084857 -0.988179 18 1 0 -2.999319 -0.553330 -1.578635 19 8 0 1.766382 0.305565 -0.959559 20 8 0 1.520788 1.578436 -1.058912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2063806 0.9526686 0.8780384 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 497.9991704273 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 = 497.9871076043 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000316 0.000210 0.000549 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.865631081 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0058 = 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 -0.000033554 -0.000015144 -0.000012713 2 6 0.000005292 0.000038444 0.000043451 3 1 0.000008620 0.000022278 -0.000045190 4 1 0.000021374 -0.000046418 0.000013600 5 6 0.000080854 0.000032052 0.000032121 6 1 -0.000046314 -0.000045495 0.000053504 7 6 -0.000006734 -0.000035902 0.000018434 8 1 0.000020788 0.000050490 0.000029906 9 1 0.000008754 0.000032185 -0.000027832 10 6 -0.000058663 -0.000045050 -0.000115660 11 1 -0.000009582 -0.000073233 -0.000081967 12 6 0.000014642 -0.000081180 0.000066962 13 1 -0.000009559 0.000058836 0.000025400 14 1 0.000027675 -0.000005675 -0.000029119 15 1 -0.000042941 -0.000005067 -0.000000883 16 8 -0.000005371 0.000094757 0.000035427 17 8 -0.000043022 -0.000026174 -0.000174382 18 1 0.000068537 -0.000056505 0.000089138 19 8 0.000091791 -0.000266593 0.000194978 20 8 -0.000092585 0.000373393 -0.000115175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373393 RMS 0.000083793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392316 RMS 0.000055525 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.58D-06 DEPred=-4.90D-06 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4847D-01 5.1775D-02 Trust test= 9.36D-01 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00295 0.00364 0.00386 0.00460 0.00540 Eigenvalues --- 0.00626 0.01147 0.03275 0.03957 0.04067 Eigenvalues --- 0.04810 0.05027 0.05357 0.05618 0.05642 Eigenvalues --- 0.05735 0.05781 0.07662 0.07976 0.08846 Eigenvalues --- 0.12604 0.15461 0.15902 0.16000 0.16000 Eigenvalues --- 0.16002 0.16066 0.16179 0.16526 0.17709 Eigenvalues --- 0.19329 0.19397 0.23073 0.24728 0.27218 Eigenvalues --- 0.28999 0.29693 0.30041 0.32430 0.33827 Eigenvalues --- 0.34087 0.34122 0.34148 0.34176 0.34242 Eigenvalues --- 0.34278 0.34282 0.34522 0.34923 0.36578 Eigenvalues --- 0.38102 0.40151 0.51482 0.58791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.83879940D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93151 0.07132 -0.00283 Iteration 1 RMS(Cart)= 0.00127759 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05672 -0.00004 -0.00002 -0.00001 -0.00003 2.05669 R2 2.06099 -0.00005 -0.00002 -0.00005 -0.00008 2.06091 R3 2.05711 -0.00005 -0.00003 -0.00002 -0.00005 2.05707 R4 2.86477 0.00000 0.00002 -0.00006 -0.00003 2.86474 R5 2.06610 -0.00007 -0.00003 -0.00007 -0.00010 2.06599 R6 2.88313 -0.00005 -0.00002 -0.00007 -0.00009 2.88304 R7 2.69794 -0.00002 -0.00004 0.00007 0.00004 2.69797 R8 2.06097 -0.00006 -0.00002 -0.00008 -0.00010 2.06088 R9 2.06555 -0.00004 -0.00003 -0.00001 -0.00004 2.06551 R10 2.87190 -0.00009 -0.00005 -0.00012 -0.00017 2.87173 R11 2.05855 -0.00011 -0.00004 -0.00013 -0.00018 2.05837 R12 2.85957 0.00003 0.00003 0.00004 0.00007 2.85963 R13 2.76202 -0.00003 0.00002 -0.00016 -0.00014 2.76188 R14 2.05974 -0.00006 -0.00002 -0.00008 -0.00010 2.05964 R15 2.05826 -0.00003 -0.00002 0.00001 -0.00001 2.05825 R16 2.05707 -0.00004 -0.00003 -0.00002 -0.00004 2.05702 R17 2.69052 0.00012 0.00003 0.00017 0.00020 2.69072 R18 1.81902 -0.00013 -0.00008 0.00006 -0.00002 1.81899 R19 2.45693 0.00039 -0.00007 0.00080 0.00074 2.45766 A1 1.90299 0.00001 -0.00003 0.00015 0.00013 1.90312 A2 1.88704 0.00001 -0.00004 0.00020 0.00015 1.88719 A3 1.91752 -0.00001 0.00007 -0.00024 -0.00017 1.91735 A4 1.89566 0.00000 0.00001 -0.00009 -0.00008 1.89558 A5 1.93429 0.00001 -0.00002 0.00013 0.00011 1.93439 A6 1.92549 -0.00001 0.00001 -0.00014 -0.00013 1.92536 A7 1.91520 -0.00001 0.00002 0.00002 0.00005 1.91524 A8 1.98807 0.00003 0.00003 0.00019 0.00023 1.98830 A9 1.82621 0.00003 0.00004 0.00014 0.00018 1.82639 A10 1.92279 0.00001 -0.00003 0.00011 0.00008 1.92286 A11 1.89138 -0.00002 -0.00007 -0.00030 -0.00037 1.89101 A12 1.91595 -0.00004 0.00000 -0.00019 -0.00019 1.91576 A13 1.89792 0.00000 0.00000 0.00003 0.00003 1.89795 A14 1.88861 -0.00001 0.00006 -0.00022 -0.00015 1.88846 A15 2.02434 0.00001 -0.00004 0.00012 0.00008 2.02443 A16 1.87095 0.00001 0.00000 0.00016 0.00016 1.87111 A17 1.89629 -0.00002 -0.00007 0.00008 0.00001 1.89631 A18 1.88010 0.00000 0.00005 -0.00017 -0.00012 1.87998 A19 1.95067 -0.00001 0.00001 -0.00027 -0.00027 1.95041 A20 1.96668 -0.00003 0.00007 -0.00023 -0.00016 1.96652 A21 1.91080 0.00004 -0.00012 0.00070 0.00058 1.91138 A22 1.93831 0.00001 0.00002 -0.00009 -0.00007 1.93824 A23 1.84075 -0.00003 -0.00013 0.00003 -0.00010 1.84064 A24 1.84927 0.00003 0.00014 -0.00008 0.00006 1.84933 A25 1.93203 -0.00004 0.00000 -0.00024 -0.00024 1.93179 A26 1.91170 0.00005 0.00004 0.00022 0.00026 1.91196 A27 1.93555 -0.00002 0.00001 -0.00014 -0.00013 1.93542 A28 1.88942 0.00000 -0.00002 0.00010 0.00008 1.88950 A29 1.89892 0.00002 -0.00001 0.00002 0.00002 1.89894 A30 1.89524 -0.00001 -0.00002 0.00004 0.00002 1.89527 A31 1.89626 -0.00006 -0.00005 -0.00005 -0.00010 1.89616 A32 1.76977 -0.00003 -0.00004 -0.00002 -0.00006 1.76971 A33 1.96381 0.00017 0.00015 0.00016 0.00032 1.96413 D1 -1.01659 0.00000 -0.00024 0.00233 0.00209 -1.01450 D2 1.14819 0.00002 -0.00023 0.00263 0.00239 1.15059 D3 -3.04261 0.00001 -0.00019 0.00260 0.00240 -3.04021 D4 -3.12075 -0.00001 -0.00024 0.00221 0.00197 -3.11878 D5 -0.95597 0.00001 -0.00023 0.00251 0.00228 -0.95370 D6 1.13641 0.00001 -0.00019 0.00247 0.00229 1.13870 D7 1.06222 0.00000 -0.00024 0.00234 0.00209 1.06431 D8 -3.05619 0.00002 -0.00024 0.00263 0.00239 -3.05380 D9 -0.96381 0.00001 -0.00019 0.00260 0.00240 -0.96140 D10 3.00168 0.00001 0.00000 -0.00047 -0.00048 3.00121 D11 0.97494 0.00000 -0.00003 -0.00056 -0.00060 0.97435 D12 -1.13900 0.00000 -0.00013 -0.00026 -0.00038 -1.13938 D13 -1.12082 0.00002 0.00003 -0.00022 -0.00019 -1.12101 D14 3.13562 0.00001 0.00000 -0.00031 -0.00031 3.13532 D15 1.02168 0.00001 -0.00009 0.00000 -0.00009 1.02159 D16 0.96069 -0.00002 -0.00007 -0.00064 -0.00071 0.95997 D17 -1.06605 -0.00003 -0.00010 -0.00073 -0.00083 -1.06689 D18 3.10319 -0.00003 -0.00020 -0.00042 -0.00062 3.10257 D19 2.98931 0.00000 0.00005 0.00085 0.00090 2.99021 D20 0.94683 0.00001 0.00004 0.00089 0.00093 0.94776 D21 -1.15384 0.00003 0.00011 0.00105 0.00117 -1.15267 D22 0.93110 0.00000 0.00020 -0.00031 -0.00011 0.93099 D23 3.12823 -0.00002 0.00029 -0.00083 -0.00054 3.12769 D24 -1.10180 0.00002 0.00043 -0.00062 -0.00018 -1.10198 D25 3.07446 0.00000 0.00011 -0.00012 0.00000 3.07445 D26 -1.01160 -0.00002 0.00020 -0.00064 -0.00044 -1.01204 D27 1.04156 0.00002 0.00034 -0.00042 -0.00008 1.04148 D28 -1.18739 0.00000 0.00010 0.00002 0.00013 -1.18727 D29 1.00974 -0.00001 0.00020 -0.00050 -0.00031 1.00943 D30 3.06290 0.00002 0.00033 -0.00029 0.00005 3.06294 D31 1.00631 0.00003 -0.00008 0.00066 0.00059 1.00690 D32 -1.07583 0.00002 -0.00008 0.00055 0.00047 -1.07536 D33 3.11581 0.00001 -0.00009 0.00044 0.00036 3.11617 D34 -3.07309 0.00001 0.00000 0.00005 0.00005 -3.07304 D35 1.12796 0.00000 0.00001 -0.00007 -0.00007 1.12789 D36 -0.96359 -0.00001 -0.00001 -0.00017 -0.00018 -0.96377 D37 -1.08281 -0.00001 -0.00006 -0.00001 -0.00007 -1.08288 D38 3.11823 -0.00002 -0.00006 -0.00013 -0.00019 3.11805 D39 1.02669 -0.00003 -0.00007 -0.00023 -0.00030 1.02639 D40 1.57317 -0.00003 -0.00008 -0.00478 -0.00486 1.56831 D41 -0.52815 -0.00002 0.00005 -0.00484 -0.00479 -0.53294 D42 -2.58466 -0.00004 0.00002 -0.00471 -0.00469 -2.58936 D43 -1.81092 -0.00001 0.00046 -0.00180 -0.00134 -1.81226 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006769 0.001800 NO RMS Displacement 0.001278 0.001200 NO Predicted change in Energy=-6.619634D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.240579 2.017228 1.241084 2 6 0 -1.154439 1.426183 1.235027 3 1 0 -1.291168 0.972367 2.217237 4 1 0 -1.990166 2.096670 1.042794 5 6 0 -1.073328 0.363673 0.156783 6 1 0 -0.913228 0.836319 -0.815959 7 6 0 -0.003705 -0.694313 0.410053 8 1 0 -0.112527 -1.487073 -0.330912 9 1 0 -0.189984 -1.140259 1.390425 10 6 0 1.434865 -0.204939 0.390460 11 1 0 1.584403 0.635933 1.066494 12 6 0 2.430727 -1.309846 0.668623 13 1 0 2.321267 -2.117822 -0.054642 14 1 0 2.255368 -1.716487 1.663714 15 1 0 3.451068 -0.933462 0.622396 16 8 0 -2.364247 -0.246126 0.153105 17 8 0 -2.450410 -1.122577 -0.965737 18 1 0 -2.995623 -0.607658 -1.569179 19 8 0 1.759674 0.302982 -0.940918 20 8 0 1.499537 1.570901 -1.067849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088352 0.000000 3 H 1.774358 1.090588 0.000000 4 H 1.762579 1.088552 1.769739 0.000000 5 C 2.145559 1.515954 2.159499 2.151484 0.000000 6 H 2.465446 2.147711 3.059677 2.490630 1.093276 7 C 2.845905 2.549760 2.775121 3.483673 1.525640 8 H 3.842876 3.467680 3.732439 4.272681 2.141552 9 H 3.161422 2.746078 2.521787 3.720109 2.136348 10 C 2.910103 3.174641 3.486319 4.177772 2.582433 11 H 2.295434 2.855547 3.115494 3.861587 2.822274 12 C 4.304998 4.545336 4.632407 5.593626 3.916765 13 H 5.033945 5.128718 5.268812 6.128194 4.210201 14 H 4.510986 4.656923 4.484890 5.740233 4.204537 15 H 4.766299 5.210944 5.353924 6.242232 4.729642 16 O 3.288835 2.330410 2.626189 2.533807 1.427705 17 O 4.428519 3.608196 3.982958 3.822247 2.316321 18 H 4.730525 3.923014 4.442814 3.891880 2.760008 19 O 3.420641 3.806359 4.441808 4.605837 3.038837 20 O 2.925472 3.516784 4.351789 4.112089 3.094633 6 7 8 9 10 6 H 0.000000 7 C 2.161753 0.000000 8 H 2.504904 1.090568 0.000000 9 H 3.049274 1.093021 1.757635 0.000000 10 C 2.837817 1.519656 2.135104 2.124827 0.000000 11 H 3.133998 2.173144 3.056054 2.531450 1.089242 12 C 4.241703 2.524321 2.738361 2.723579 1.513253 13 H 4.446179 2.765467 2.529333 3.057815 2.154749 14 H 4.765039 2.778473 3.104528 2.527148 2.139902 15 H 4.924233 3.469544 3.730214 3.726915 2.156296 16 O 2.053345 2.416414 2.616193 2.656662 3.806743 17 O 2.494521 2.839468 2.449807 3.265170 4.216242 18 H 2.643630 3.588376 3.258668 4.112727 4.861234 19 O 2.728456 2.435000 2.661117 3.364413 1.461524 20 O 2.534659 3.094370 3.534548 4.030879 2.298794 11 12 13 14 15 11 H 0.000000 12 C 2.158847 0.000000 13 H 3.063181 1.089917 0.000000 14 H 2.518084 1.089180 1.765831 0.000000 15 H 2.478843 1.088531 1.771310 1.768381 0.000000 16 O 4.147788 4.938526 5.049797 5.077869 5.874569 17 O 4.847889 5.150893 4.958781 5.423199 6.114358 18 H 5.428621 5.911522 5.730945 6.265302 6.816816 19 O 2.042371 2.375321 2.638401 3.332878 2.614108 20 O 2.331692 3.490151 3.912608 4.340465 3.596837 16 17 18 19 20 16 O 0.000000 17 O 1.423867 0.000000 18 H 1.869652 0.962570 0.000000 19 O 4.301759 4.444957 4.882297 0.000000 20 O 4.440849 4.781980 5.020350 1.300539 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 -0.208121 1.993814 1.266195 2 6 0 -1.126532 1.409969 1.253749 3 1 0 -1.261565 0.938379 2.227788 4 1 0 -1.958067 2.090375 1.078977 5 6 0 -1.059322 0.367830 0.154866 6 1 0 -0.900724 0.857885 -0.809471 7 6 0 0.003431 -0.702949 0.381948 8 1 0 -0.115419 -1.480443 -0.373509 9 1 0 -0.181099 -1.166256 1.354568 10 6 0 1.445610 -0.224252 0.363944 11 1 0 1.605202 0.602285 1.055186 12 6 0 2.434374 -1.341858 0.615413 13 1 0 2.314862 -2.134902 -0.122636 14 1 0 2.261146 -1.766236 1.603446 15 1 0 3.457330 -0.972431 0.570883 16 8 0 -2.354909 -0.231942 0.146487 17 8 0 -2.453744 -1.086007 -0.988503 18 1 0 -2.998150 -0.555430 -1.578969 19 8 0 1.767286 0.306722 -0.959175 20 8 0 1.516271 1.578793 -1.060307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2054349 0.9530806 0.8785046 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 498.0197900448 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 = 498.0077276595 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000048 -0.000305 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.865631905 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0058 = 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 -0.000026152 -0.000008277 -0.000002112 2 6 0.000007121 0.000007555 0.000018224 3 1 0.000008022 0.000013073 -0.000020738 4 1 0.000020590 -0.000021232 0.000004768 5 6 0.000026999 -0.000011843 -0.000041938 6 1 -0.000016105 -0.000019623 0.000040376 7 6 -0.000013202 0.000009156 0.000011211 8 1 0.000012803 0.000028268 0.000016109 9 1 0.000011462 0.000012217 -0.000023663 10 6 -0.000052999 0.000024596 -0.000048919 11 1 0.000003753 -0.000017021 -0.000017257 12 6 0.000026867 -0.000019847 0.000008087 13 1 -0.000001361 0.000020021 0.000012163 14 1 0.000009629 0.000012744 -0.000033975 15 1 -0.000021236 -0.000013322 0.000000584 16 8 -0.000039092 0.000045916 0.000048205 17 8 -0.000051359 0.000009752 -0.000131354 18 1 0.000068417 -0.000046181 0.000085979 19 8 0.000038500 -0.000018138 0.000069250 20 8 -0.000012658 -0.000007813 0.000004999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131354 RMS 0.000033490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118404 RMS 0.000021329 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= -8.24D-07 DEPred=-6.62D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00253 0.00341 0.00386 0.00461 0.00546 Eigenvalues --- 0.00578 0.01165 0.03270 0.03961 0.04112 Eigenvalues --- 0.04814 0.05026 0.05303 0.05618 0.05628 Eigenvalues --- 0.05739 0.05782 0.07668 0.08004 0.08857 Eigenvalues --- 0.12603 0.15230 0.15610 0.16000 0.16001 Eigenvalues --- 0.16008 0.16144 0.16190 0.16487 0.17639 Eigenvalues --- 0.19323 0.19523 0.22874 0.24656 0.27311 Eigenvalues --- 0.28974 0.29756 0.30068 0.32409 0.33825 Eigenvalues --- 0.34017 0.34120 0.34140 0.34197 0.34218 Eigenvalues --- 0.34276 0.34283 0.34486 0.34702 0.35229 Eigenvalues --- 0.38091 0.40003 0.53516 0.62306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.79059722D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27095 -0.24714 -0.02646 0.00265 Iteration 1 RMS(Cart)= 0.00140061 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05669 -0.00003 0.00000 -0.00006 -0.00006 2.05662 R2 2.06091 -0.00003 -0.00001 -0.00006 -0.00007 2.06084 R3 2.05707 -0.00003 0.00000 -0.00006 -0.00007 2.05700 R4 2.86474 -0.00001 -0.00002 0.00001 -0.00001 2.86472 R5 2.06599 -0.00005 -0.00002 -0.00011 -0.00013 2.06586 R6 2.88304 -0.00002 -0.00002 -0.00002 -0.00004 2.88300 R7 2.69797 0.00002 0.00002 0.00008 0.00010 2.69807 R8 2.06088 -0.00003 -0.00002 -0.00008 -0.00010 2.06077 R9 2.06551 -0.00003 0.00000 -0.00006 -0.00007 2.06544 R10 2.87173 -0.00002 -0.00003 0.00001 -0.00002 2.87171 R11 2.05837 -0.00002 -0.00004 -0.00003 -0.00006 2.05830 R12 2.85963 0.00001 0.00000 0.00008 0.00009 2.85972 R13 2.76188 -0.00007 -0.00004 -0.00028 -0.00033 2.76155 R14 2.05964 -0.00002 -0.00002 -0.00005 -0.00007 2.05958 R15 2.05825 -0.00004 0.00000 -0.00010 -0.00010 2.05815 R16 2.05702 -0.00002 0.00000 -0.00005 -0.00006 2.05697 R17 2.69072 0.00006 0.00005 0.00010 0.00015 2.69087 R18 1.81899 -0.00012 0.00002 -0.00019 -0.00018 1.81881 R19 2.45766 -0.00001 0.00022 0.00000 0.00023 2.45789 A1 1.90312 0.00000 0.00004 0.00001 0.00006 1.90318 A2 1.88719 0.00000 0.00006 -0.00004 0.00002 1.88720 A3 1.91735 0.00000 -0.00007 -0.00002 -0.00009 1.91726 A4 1.89558 0.00000 -0.00002 -0.00001 -0.00003 1.89554 A5 1.93439 0.00001 0.00003 0.00012 0.00015 1.93454 A6 1.92536 -0.00001 -0.00004 -0.00007 -0.00011 1.92525 A7 1.91524 0.00000 0.00000 -0.00010 -0.00010 1.91515 A8 1.98830 -0.00001 0.00005 -0.00006 -0.00001 1.98829 A9 1.82639 0.00000 0.00003 0.00004 0.00007 1.82646 A10 1.92286 0.00001 0.00003 0.00007 0.00010 1.92297 A11 1.89101 -0.00001 -0.00008 -0.00005 -0.00013 1.89088 A12 1.91576 0.00001 -0.00005 0.00010 0.00005 1.91581 A13 1.89795 -0.00001 0.00001 0.00001 0.00002 1.89797 A14 1.88846 -0.00001 -0.00007 -0.00007 -0.00013 1.88833 A15 2.02443 0.00004 0.00004 0.00028 0.00032 2.02474 A16 1.87111 0.00001 0.00004 0.00001 0.00006 1.87117 A17 1.89631 -0.00001 0.00003 -0.00003 0.00000 1.89630 A18 1.87998 -0.00002 -0.00005 -0.00023 -0.00028 1.87970 A19 1.95041 -0.00001 -0.00007 -0.00001 -0.00008 1.95033 A20 1.96652 0.00000 -0.00007 -0.00002 -0.00008 1.96644 A21 1.91138 0.00004 0.00020 0.00035 0.00056 1.91194 A22 1.93824 0.00001 -0.00003 -0.00002 -0.00005 1.93819 A23 1.84064 -0.00001 0.00002 -0.00003 -0.00001 1.84063 A24 1.84933 -0.00003 -0.00004 -0.00028 -0.00032 1.84901 A25 1.93179 -0.00001 -0.00007 -0.00006 -0.00012 1.93166 A26 1.91196 0.00000 0.00006 0.00002 0.00007 1.91204 A27 1.93542 0.00001 -0.00004 0.00009 0.00005 1.93546 A28 1.88950 0.00000 0.00003 0.00000 0.00003 1.88953 A29 1.89894 0.00000 0.00001 -0.00003 -0.00002 1.89892 A30 1.89527 0.00000 0.00001 -0.00002 -0.00001 1.89526 A31 1.89616 -0.00004 -0.00001 -0.00009 -0.00011 1.89605 A32 1.76971 -0.00004 -0.00001 -0.00018 -0.00019 1.76953 A33 1.96413 -0.00002 0.00003 -0.00011 -0.00008 1.96405 D1 -1.01450 0.00000 0.00064 0.00120 0.00184 -1.01266 D2 1.15059 0.00000 0.00072 0.00117 0.00189 1.15248 D3 -3.04021 0.00001 0.00071 0.00128 0.00199 -3.03821 D4 -3.11878 0.00000 0.00061 0.00112 0.00173 -3.11705 D5 -0.95370 0.00000 0.00069 0.00109 0.00178 -0.95192 D6 1.13870 0.00001 0.00068 0.00120 0.00188 1.14058 D7 1.06431 0.00000 0.00064 0.00110 0.00174 1.06605 D8 -3.05380 0.00000 0.00073 0.00107 0.00179 -3.05200 D9 -0.96140 0.00001 0.00071 0.00118 0.00190 -0.95951 D10 3.00121 0.00001 -0.00013 0.00176 0.00162 3.00283 D11 0.97435 0.00000 -0.00015 0.00177 0.00161 0.97596 D12 -1.13938 0.00001 -0.00006 0.00193 0.00187 -1.13752 D13 -1.12101 0.00000 -0.00006 0.00163 0.00157 -1.11944 D14 3.13532 0.00000 -0.00009 0.00164 0.00156 3.13687 D15 1.02159 0.00001 0.00001 0.00180 0.00181 1.02340 D16 0.95997 0.00000 -0.00017 0.00168 0.00151 0.96148 D17 -1.06689 0.00000 -0.00019 0.00169 0.00150 -1.06539 D18 3.10257 0.00001 -0.00010 0.00185 0.00175 3.10432 D19 2.99021 0.00000 0.00021 -0.00025 -0.00004 2.99017 D20 0.94776 0.00000 0.00023 -0.00013 0.00009 0.94785 D21 -1.15267 -0.00001 0.00027 -0.00025 0.00002 -1.15265 D22 0.93099 0.00000 -0.00012 0.00008 -0.00003 0.93096 D23 3.12769 0.00001 -0.00027 0.00004 -0.00023 3.12746 D24 -1.10198 -0.00001 -0.00022 -0.00010 -0.00032 -1.10230 D25 3.07445 0.00001 -0.00006 0.00028 0.00022 3.07467 D26 -1.01204 0.00001 -0.00021 0.00023 0.00002 -1.01201 D27 1.04148 0.00000 -0.00016 0.00010 -0.00006 1.04141 D28 -1.18727 0.00000 -0.00002 0.00016 0.00014 -1.18713 D29 1.00943 0.00000 -0.00017 0.00011 -0.00006 1.00937 D30 3.06294 -0.00001 -0.00012 -0.00002 -0.00015 3.06280 D31 1.00690 0.00001 0.00019 -0.00015 0.00003 1.00693 D32 -1.07536 0.00001 0.00015 -0.00013 0.00003 -1.07533 D33 3.11617 0.00001 0.00013 -0.00017 -0.00004 3.11613 D34 -3.07304 0.00000 0.00001 -0.00019 -0.00018 -3.07322 D35 1.12789 0.00001 -0.00002 -0.00017 -0.00019 1.12770 D36 -0.96377 0.00000 -0.00005 -0.00021 -0.00025 -0.96402 D37 -1.08288 -0.00002 0.00000 -0.00039 -0.00039 -1.08327 D38 3.11805 -0.00001 -0.00003 -0.00037 -0.00040 3.11765 D39 1.02639 -0.00002 -0.00006 -0.00041 -0.00047 1.02592 D40 1.56831 -0.00001 -0.00125 -0.00205 -0.00330 1.56501 D41 -0.53294 -0.00001 -0.00128 -0.00221 -0.00349 -0.53643 D42 -2.58936 -0.00001 -0.00124 -0.00204 -0.00328 -2.59264 D43 -1.81226 0.00000 -0.00060 0.00140 0.00079 -1.81147 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006134 0.001800 NO RMS Displacement 0.001400 0.001200 NO Predicted change in Energy=-1.949208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.240672 2.018668 1.238127 2 6 0 -1.153745 1.426453 1.234308 3 1 0 -1.287921 0.973060 2.217024 4 1 0 -1.990718 2.095698 1.043377 5 6 0 -1.073443 0.363578 0.156373 6 1 0 -0.914150 0.835959 -0.816551 7 6 0 -0.003625 -0.694287 0.409211 8 1 0 -0.111919 -1.486467 -0.332371 9 1 0 -0.190245 -1.140950 1.389151 10 6 0 1.434938 -0.204874 0.390956 11 1 0 1.583958 0.635334 1.067872 12 6 0 2.430567 -1.310088 0.668982 13 1 0 2.321482 -2.117400 -0.055029 14 1 0 2.254547 -1.717520 1.663574 15 1 0 3.450955 -0.933800 0.623715 16 8 0 -2.364423 -0.246227 0.153714 17 8 0 -2.451196 -1.123002 -0.964926 18 1 0 -2.996119 -0.607863 -1.568291 19 8 0 1.761384 0.304062 -0.939444 20 8 0 1.497850 1.571361 -1.066776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088318 0.000000 3 H 1.774336 1.090550 0.000000 4 H 1.762533 1.088516 1.769657 0.000000 5 C 2.145466 1.515947 2.159572 2.151374 0.000000 6 H 2.464564 2.147583 3.059588 2.491039 1.093206 7 C 2.846651 2.549726 2.774465 3.483493 1.525620 8 H 3.843048 3.467707 3.732515 4.272526 2.141510 9 H 3.163627 2.746610 2.521766 3.719832 2.136207 10 C 2.910242 3.173917 3.483679 4.177727 2.582662 11 H 2.296056 2.854573 3.111639 3.861550 2.822492 12 C 4.305817 4.544837 4.629941 5.593506 3.916888 13 H 5.034277 5.128205 5.266969 6.127949 4.210162 14 H 4.512895 4.656747 4.482702 5.739996 4.204538 15 H 4.766831 5.210267 5.350860 6.242258 4.729881 16 O 3.288772 2.330511 2.627311 2.532937 1.427760 17 O 4.428313 3.608287 3.983904 3.821695 2.316341 18 H 4.729391 3.922671 4.443632 3.891129 2.759501 19 O 3.419052 3.805645 4.439494 4.606496 3.039836 20 O 2.921493 3.513822 4.347624 4.110692 3.092957 6 7 8 9 10 6 H 0.000000 7 C 2.161759 0.000000 8 H 2.504330 1.090513 0.000000 9 H 3.049152 1.092985 1.757599 0.000000 10 C 2.838947 1.519645 2.135052 2.124582 0.000000 11 H 3.135577 2.173051 3.055932 2.531048 1.089208 12 C 4.242577 2.524278 2.738257 2.723216 1.513299 13 H 4.446522 2.765301 2.529118 3.057431 2.154673 14 H 4.765702 2.778448 3.104408 2.526807 2.139956 15 H 4.925501 3.469510 3.730096 3.726546 2.156348 16 O 2.053249 2.416486 2.616916 2.655914 3.806985 17 O 2.494405 2.839481 2.450398 3.264031 4.217038 18 H 2.642788 3.587897 3.258535 4.111395 4.861616 19 O 2.730659 2.435329 2.661540 3.364412 1.461351 20 O 2.534004 3.092916 3.532849 4.029624 2.298685 11 12 13 14 15 11 H 0.000000 12 C 2.158826 0.000000 13 H 3.063070 1.089881 0.000000 14 H 2.518030 1.089127 1.765780 0.000000 15 H 2.478939 1.088501 1.771245 1.768308 0.000000 16 O 4.147595 4.938545 5.050007 5.077329 5.874715 17 O 4.848349 5.151336 4.959355 5.422775 6.115142 18 H 5.428812 5.911635 5.731104 6.264646 6.817323 19 O 2.042190 2.374936 2.638063 3.332523 2.613507 20 O 2.332442 3.490783 3.912667 4.340984 3.598362 16 17 18 19 20 16 O 0.000000 17 O 1.423945 0.000000 18 H 1.869524 0.962475 0.000000 19 O 4.303498 4.447807 4.884761 0.000000 20 O 4.439637 4.781729 5.019591 1.300658 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 -0.207577 1.994895 1.263570 2 6 0 -1.125286 1.409964 1.253395 3 1 0 -1.257589 0.938515 2.227833 4 1 0 -1.958014 2.089280 1.080300 5 6 0 -1.059301 0.367758 0.154510 6 1 0 -0.901678 0.857805 -0.809911 7 6 0 0.003548 -0.703107 0.380602 8 1 0 -0.115068 -1.479786 -0.375652 9 1 0 -0.181160 -1.167366 1.352694 10 6 0 1.445791 -0.224599 0.363720 11 1 0 1.605151 0.601046 1.056027 12 6 0 2.434221 -1.342719 0.614493 13 1 0 2.314793 -2.134863 -0.124483 14 1 0 2.260503 -1.768124 1.601939 15 1 0 3.457270 -0.973540 0.570775 16 8 0 -2.355031 -0.231851 0.147297 17 8 0 -2.454875 -1.085909 -0.987708 18 1 0 -2.999058 -0.554873 -1.577814 19 8 0 1.768871 0.307682 -0.958340 20 8 0 1.514609 1.579232 -1.059449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2060347 0.9531955 0.8783087 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 498.0295630352 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 = 498.0174988222 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 -0.000105 0.000030 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.865632142 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0058 = 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 -0.000005185 -0.000001644 -0.000000304 2 6 0.000000502 0.000002109 0.000007393 3 1 0.000001596 -0.000000933 0.000001387 4 1 0.000002429 -0.000001525 0.000000572 5 6 0.000003077 -0.000001890 -0.000005402 6 1 0.000002869 -0.000004049 0.000002812 7 6 -0.000007898 0.000019282 -0.000004694 8 1 0.000005863 -0.000005711 -0.000001700 9 1 -0.000002468 -0.000001593 -0.000006527 10 6 -0.000010160 0.000006821 -0.000000812 11 1 0.000002885 -0.000000882 0.000012103 12 6 -0.000000575 -0.000000571 -0.000001411 13 1 0.000000878 -0.000002502 0.000000170 14 1 0.000001227 0.000002095 -0.000006396 15 1 -0.000006440 -0.000000347 -0.000001163 16 8 0.000007717 0.000012581 0.000025079 17 8 -0.000006921 -0.000000291 -0.000037794 18 1 0.000010167 -0.000012503 0.000014794 19 8 -0.000015140 0.000097078 -0.000011840 20 8 0.000015575 -0.000105524 0.000013733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105524 RMS 0.000020544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108422 RMS 0.000012417 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= -2.37D-07 DEPred=-1.95D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.56D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00199 0.00341 0.00387 0.00460 0.00524 Eigenvalues --- 0.00592 0.01164 0.03271 0.03967 0.04112 Eigenvalues --- 0.04825 0.05027 0.05397 0.05618 0.05656 Eigenvalues --- 0.05738 0.05782 0.07678 0.08029 0.08850 Eigenvalues --- 0.12641 0.15407 0.15643 0.16000 0.16002 Eigenvalues --- 0.16038 0.16153 0.16218 0.16493 0.17909 Eigenvalues --- 0.19401 0.19559 0.22814 0.24654 0.27440 Eigenvalues --- 0.28943 0.29888 0.30049 0.32459 0.33826 Eigenvalues --- 0.34056 0.34118 0.34165 0.34199 0.34264 Eigenvalues --- 0.34266 0.34287 0.34468 0.34595 0.35438 Eigenvalues --- 0.38203 0.40488 0.52330 0.67809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.12052139D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13018 -0.11109 -0.02157 0.00096 0.00152 Iteration 1 RMS(Cart)= 0.00056950 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 0.00000 -0.00001 -0.00001 -0.00002 2.05660 R2 2.06084 0.00000 -0.00001 0.00001 -0.00001 2.06083 R3 2.05700 0.00000 -0.00001 0.00000 -0.00001 2.05698 R4 2.86472 0.00000 0.00000 0.00002 0.00002 2.86474 R5 2.06586 0.00000 -0.00002 0.00000 -0.00003 2.06584 R6 2.88300 -0.00002 -0.00001 -0.00005 -0.00006 2.88294 R7 2.69807 -0.00001 0.00001 -0.00002 -0.00001 2.69807 R8 2.06077 0.00000 -0.00002 0.00002 0.00000 2.06077 R9 2.06544 0.00000 -0.00001 -0.00001 -0.00002 2.06542 R10 2.87171 -0.00001 -0.00001 -0.00004 -0.00005 2.87166 R11 2.05830 0.00001 -0.00002 0.00003 0.00001 2.05832 R12 2.85972 0.00000 0.00001 0.00000 0.00001 2.85973 R13 2.76155 0.00000 -0.00004 -0.00003 -0.00007 2.76148 R14 2.05958 0.00000 -0.00001 0.00001 -0.00001 2.05957 R15 2.05815 -0.00001 -0.00002 -0.00001 -0.00003 2.05812 R16 2.05697 -0.00001 -0.00001 -0.00001 -0.00002 2.05694 R17 2.69087 0.00003 0.00003 0.00005 0.00008 2.69094 R18 1.81881 -0.00002 -0.00003 -0.00003 -0.00006 1.81876 R19 2.45789 -0.00011 0.00004 -0.00016 -0.00012 2.45777 A1 1.90318 0.00000 0.00001 0.00001 0.00002 1.90320 A2 1.88720 0.00000 0.00000 -0.00001 -0.00001 1.88720 A3 1.91726 0.00000 -0.00001 -0.00003 -0.00004 1.91722 A4 1.89554 0.00000 0.00000 0.00001 0.00000 1.89555 A5 1.93454 0.00000 0.00002 0.00004 0.00006 1.93460 A6 1.92525 0.00000 -0.00002 -0.00001 -0.00003 1.92522 A7 1.91515 0.00000 -0.00001 0.00003 0.00002 1.91516 A8 1.98829 0.00000 0.00000 0.00002 0.00002 1.98831 A9 1.82646 0.00001 0.00001 0.00003 0.00005 1.82650 A10 1.92297 0.00000 0.00002 -0.00001 0.00001 1.92298 A11 1.89088 0.00000 -0.00003 0.00004 0.00001 1.89089 A12 1.91581 -0.00001 0.00000 -0.00011 -0.00010 1.91571 A13 1.89797 0.00000 0.00000 0.00005 0.00005 1.89803 A14 1.88833 0.00000 -0.00002 -0.00004 -0.00006 1.88827 A15 2.02474 0.00000 0.00004 0.00005 0.00010 2.02484 A16 1.87117 0.00000 0.00001 -0.00004 -0.00003 1.87114 A17 1.89630 -0.00001 0.00000 -0.00003 -0.00003 1.89627 A18 1.87970 0.00000 -0.00004 -0.00001 -0.00004 1.87966 A19 1.95033 0.00000 -0.00001 0.00001 0.00000 1.95032 A20 1.96644 0.00000 -0.00001 -0.00005 -0.00007 1.96637 A21 1.91194 0.00000 0.00008 0.00000 0.00009 1.91203 A22 1.93819 0.00000 -0.00001 -0.00002 -0.00003 1.93816 A23 1.84063 0.00001 -0.00001 0.00012 0.00011 1.84074 A24 1.84901 0.00000 -0.00004 -0.00005 -0.00009 1.84892 A25 1.93166 0.00000 -0.00002 0.00003 0.00001 1.93167 A26 1.91204 0.00000 0.00002 0.00000 0.00002 1.91205 A27 1.93546 0.00000 0.00000 -0.00003 -0.00002 1.93544 A28 1.88953 0.00000 0.00001 0.00000 0.00000 1.88953 A29 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A30 1.89526 0.00000 0.00000 0.00000 0.00000 1.89526 A31 1.89605 -0.00001 -0.00002 -0.00002 -0.00004 1.89601 A32 1.76953 0.00000 -0.00003 0.00003 0.00001 1.76953 A33 1.96405 -0.00001 0.00000 -0.00003 -0.00003 1.96402 D1 -1.01266 0.00000 0.00026 0.00038 0.00064 -1.01201 D2 1.15248 0.00000 0.00028 0.00041 0.00068 1.15316 D3 -3.03821 0.00000 0.00029 0.00030 0.00060 -3.03761 D4 -3.11705 0.00000 0.00024 0.00036 0.00061 -3.11644 D5 -0.95192 0.00000 0.00026 0.00039 0.00065 -0.95127 D6 1.14058 0.00000 0.00028 0.00029 0.00057 1.14115 D7 1.06605 0.00000 0.00025 0.00034 0.00059 1.06663 D8 -3.05200 0.00000 0.00027 0.00036 0.00063 -3.05138 D9 -0.95951 -0.00001 0.00028 0.00026 0.00054 -0.95896 D10 3.00283 0.00000 0.00020 0.00031 0.00050 3.00333 D11 0.97596 0.00000 0.00019 0.00034 0.00054 0.97650 D12 -1.13752 0.00000 0.00023 0.00035 0.00057 -1.13694 D13 -1.11944 0.00000 0.00020 0.00035 0.00055 -1.11889 D14 3.13687 0.00000 0.00020 0.00039 0.00058 3.13746 D15 1.02340 0.00000 0.00023 0.00039 0.00062 1.02401 D16 0.96148 0.00000 0.00018 0.00033 0.00050 0.96198 D17 -1.06539 0.00000 0.00017 0.00036 0.00053 -1.06485 D18 3.10432 0.00000 0.00021 0.00037 0.00057 3.10489 D19 2.99017 0.00000 0.00000 0.00003 0.00003 2.99020 D20 0.94785 0.00000 0.00002 -0.00004 -0.00002 0.94784 D21 -1.15265 0.00000 0.00002 0.00001 0.00003 -1.15262 D22 0.93096 0.00000 -0.00002 0.00012 0.00011 0.93106 D23 3.12746 0.00000 -0.00005 0.00007 0.00001 3.12747 D24 -1.10230 0.00000 -0.00005 -0.00003 -0.00008 -1.10239 D25 3.07467 0.00000 0.00002 0.00021 0.00022 3.07489 D26 -1.01201 0.00000 -0.00002 0.00015 0.00013 -1.01188 D27 1.04141 0.00000 -0.00002 0.00005 0.00003 1.04144 D28 -1.18713 0.00000 0.00001 0.00014 0.00015 -1.18698 D29 1.00937 0.00000 -0.00003 0.00009 0.00006 1.00943 D30 3.06280 0.00000 -0.00003 -0.00001 -0.00004 3.06276 D31 1.00693 0.00000 0.00001 -0.00016 -0.00015 1.00678 D32 -1.07533 0.00000 0.00001 -0.00017 -0.00016 -1.07550 D33 3.11613 0.00000 0.00000 -0.00016 -0.00016 3.11597 D34 -3.07322 0.00000 -0.00002 -0.00020 -0.00022 -3.07344 D35 1.12770 0.00000 -0.00002 -0.00021 -0.00024 1.12746 D36 -0.96402 0.00000 -0.00004 -0.00020 -0.00024 -0.96426 D37 -1.08327 0.00000 -0.00006 -0.00010 -0.00016 -1.08343 D38 3.11765 0.00000 -0.00006 -0.00011 -0.00017 3.11748 D39 1.02592 0.00000 -0.00007 -0.00010 -0.00017 1.02576 D40 1.56501 0.00000 -0.00048 -0.00096 -0.00144 1.56357 D41 -0.53643 -0.00001 -0.00051 -0.00104 -0.00155 -0.53798 D42 -2.59264 -0.00001 -0.00048 -0.00105 -0.00153 -2.59416 D43 -1.81147 -0.00001 0.00002 -0.00139 -0.00137 -1.81284 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001959 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-3.320126D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.240681 2.019228 1.237266 2 6 0 -1.153485 1.426615 1.234077 3 1 0 -1.286892 0.973294 2.216925 4 1 0 -1.990855 2.095463 1.043541 5 6 0 -1.073332 0.363687 0.156169 6 1 0 -0.914193 0.836006 -0.816796 7 6 0 -0.003533 -0.694178 0.408885 8 1 0 -0.111578 -1.486150 -0.332953 9 1 0 -0.190409 -1.141152 1.388623 10 6 0 1.435024 -0.204807 0.391222 11 1 0 1.583901 0.635077 1.068583 12 6 0 2.430472 -1.310228 0.669097 13 1 0 2.321427 -2.117310 -0.055170 14 1 0 2.254248 -1.717931 1.663525 15 1 0 3.450893 -0.934033 0.624114 16 8 0 -2.364263 -0.246213 0.153722 17 8 0 -2.451075 -1.123074 -0.964900 18 1 0 -2.997155 -0.608571 -1.567712 19 8 0 1.762003 0.304533 -0.938849 20 8 0 1.496986 1.571439 -1.066371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088307 0.000000 3 H 1.774336 1.090545 0.000000 4 H 1.762513 1.088509 1.769650 0.000000 5 C 2.145435 1.515956 2.159616 2.151354 0.000000 6 H 2.464305 2.147593 3.059610 2.491242 1.093193 7 C 2.846932 2.549724 2.774253 3.483437 1.525586 8 H 3.843167 3.467759 3.732574 4.272514 2.141521 9 H 3.164401 2.746784 2.521754 3.719727 2.136126 10 C 2.910345 3.173692 3.482807 4.177729 2.582690 11 H 2.296394 2.854330 3.110391 3.861636 2.822593 12 C 4.306175 4.544696 4.629151 5.593485 3.916852 13 H 5.034454 5.128018 5.266328 6.127838 4.210035 14 H 4.513615 4.656741 4.482033 5.739970 4.204527 15 H 4.767119 5.210088 5.349912 6.242307 4.729869 16 O 3.288752 2.330558 2.627686 2.532718 1.427756 17 O 4.428254 3.608345 3.984231 3.821599 2.316341 18 H 4.729839 3.923152 4.444185 3.891411 2.760100 19 O 3.418537 3.805357 4.438684 4.606652 3.040014 20 O 2.920059 3.512553 4.346009 4.109911 3.091893 6 7 8 9 10 6 H 0.000000 7 C 2.161725 0.000000 8 H 2.504137 1.090513 0.000000 9 H 3.049079 1.092975 1.757573 0.000000 10 C 2.839264 1.519619 2.135005 2.124519 0.000000 11 H 3.136159 2.173031 3.055905 2.530926 1.089214 12 C 4.242756 2.524205 2.738079 2.723109 1.513303 13 H 4.446502 2.765157 2.528842 3.057244 2.154679 14 H 4.765879 2.778447 3.104317 2.526775 2.139959 15 H 4.925772 3.469426 3.729881 3.726454 2.156325 16 O 2.053243 2.416366 2.617037 2.655473 3.806928 17 O 2.494381 2.839314 2.450394 3.263435 4.217114 18 H 2.643749 3.588320 3.259039 4.111129 4.862578 19 O 2.731187 2.435349 2.661571 3.364378 1.461312 20 O 2.533167 3.092080 3.531888 4.028951 2.298580 11 12 13 14 15 11 H 0.000000 12 C 2.158815 0.000000 13 H 3.063070 1.089878 0.000000 14 H 2.517929 1.089112 1.765766 0.000000 15 H 2.478975 1.088488 1.771232 1.768286 0.000000 16 O 4.147486 4.938342 5.049785 5.077017 5.874556 17 O 4.848420 5.151163 4.959122 5.422411 6.115058 18 H 5.429805 5.912257 5.731614 6.264887 6.818164 19 O 2.042245 2.374826 2.638023 3.332419 2.613283 20 O 2.332886 3.491024 3.912684 4.341168 3.599011 16 17 18 19 20 16 O 0.000000 17 O 1.423986 0.000000 18 H 1.869543 0.962444 0.000000 19 O 4.303847 4.448456 4.886595 0.000000 20 O 4.438663 4.780992 5.020069 1.300595 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 -0.207449 1.995519 1.262493 2 6 0 -1.124886 1.410169 1.253127 3 1 0 -1.256272 0.938873 2.227758 4 1 0 -1.958041 2.089063 1.080482 5 6 0 -1.059205 0.367811 0.154356 6 1 0 -0.901883 0.857710 -0.810175 7 6 0 0.003664 -0.703024 0.380268 8 1 0 -0.114809 -1.479562 -0.376152 9 1 0 -0.181157 -1.167500 1.352223 10 6 0 1.445899 -0.224562 0.363720 11 1 0 1.605212 0.600816 1.056366 12 6 0 2.434190 -1.342854 0.614297 13 1 0 2.314697 -2.134833 -0.124842 14 1 0 2.260412 -1.768437 1.601639 15 1 0 3.457264 -0.973772 0.570675 16 8 0 -2.354883 -0.231907 0.147599 17 8 0 -2.454929 -1.086155 -0.987297 18 1 0 -3.000361 -0.555814 -1.576824 19 8 0 1.769318 0.307994 -0.958103 20 8 0 1.513547 1.579155 -1.059480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2061930 0.9533378 0.8783361 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 498.0440884242 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 = 498.0320239720 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000050 -0.000022 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.865632168 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0058 = 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 0.000002088 -0.000000007 0.000000789 2 6 -0.000002801 -0.000004608 0.000000795 3 1 -0.000000620 -0.000003306 0.000003590 4 1 -0.000002228 0.000001682 -0.000000166 5 6 -0.000006830 -0.000001803 -0.000010790 6 1 -0.000000805 0.000000436 0.000000558 7 6 0.000001006 0.000010535 -0.000001597 8 1 0.000001713 -0.000004231 -0.000003225 9 1 -0.000003821 -0.000004690 0.000001013 10 6 0.000000110 -0.000013753 0.000011987 11 1 0.000002930 0.000003262 0.000004833 12 6 -0.000001995 0.000004764 -0.000004687 13 1 0.000000694 -0.000002916 -0.000001802 14 1 -0.000000737 -0.000000643 0.000002029 15 1 0.000003268 0.000000728 -0.000000604 16 8 -0.000007664 0.000008762 0.000013256 17 8 0.000010209 -0.000014396 -0.000008314 18 1 -0.000000344 0.000011172 0.000003501 19 8 -0.000005754 0.000051511 -0.000013961 20 8 0.000011582 -0.000042499 0.000002795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051511 RMS 0.000010432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045084 RMS 0.000006268 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.60D-08 DEPred=-3.32D-08 R= 7.84D-01 Trust test= 7.84D-01 RLast= 3.92D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00185 0.00343 0.00395 0.00454 0.00563 Eigenvalues --- 0.00639 0.01165 0.03266 0.03958 0.04100 Eigenvalues --- 0.04818 0.05050 0.05397 0.05617 0.05653 Eigenvalues --- 0.05726 0.05782 0.07640 0.08071 0.08859 Eigenvalues --- 0.12551 0.15087 0.15752 0.15999 0.16009 Eigenvalues --- 0.16053 0.16136 0.16224 0.16966 0.17860 Eigenvalues --- 0.19396 0.19617 0.22434 0.24593 0.27758 Eigenvalues --- 0.29149 0.29936 0.30452 0.32420 0.33843 Eigenvalues --- 0.34062 0.34117 0.34154 0.34199 0.34252 Eigenvalues --- 0.34277 0.34301 0.34585 0.35430 0.36351 Eigenvalues --- 0.38397 0.40672 0.51969 0.60354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.39330959D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99055 0.09043 -0.14385 0.05521 0.00765 Iteration 1 RMS(Cart)= 0.00014528 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 0.00000 -0.00001 0.00001 0.00000 2.05660 R2 2.06083 0.00000 0.00000 0.00001 0.00001 2.06084 R3 2.05698 0.00000 -0.00001 0.00001 0.00000 2.05699 R4 2.86474 0.00000 0.00000 0.00000 0.00000 2.86474 R5 2.06584 0.00000 -0.00001 0.00000 -0.00001 2.06583 R6 2.88294 0.00001 0.00000 0.00000 0.00000 2.88294 R7 2.69807 0.00000 0.00000 -0.00001 -0.00001 2.69806 R8 2.06077 0.00000 0.00000 0.00002 0.00001 2.06078 R9 2.06542 0.00000 -0.00001 0.00001 0.00001 2.06543 R10 2.87166 0.00001 0.00000 0.00001 0.00001 2.87168 R11 2.05832 0.00001 0.00000 0.00001 0.00001 2.05833 R12 2.85973 0.00000 0.00000 -0.00001 0.00000 2.85972 R13 2.76148 0.00002 -0.00001 0.00005 0.00004 2.76152 R14 2.05957 0.00000 0.00000 0.00001 0.00000 2.05958 R15 2.05812 0.00000 -0.00001 0.00001 0.00000 2.05813 R16 2.05694 0.00000 0.00000 0.00001 0.00000 2.05695 R17 2.69094 0.00000 0.00000 0.00003 0.00004 2.69098 R18 1.81876 0.00000 -0.00002 0.00002 -0.00001 1.81875 R19 2.45777 -0.00005 -0.00003 -0.00005 -0.00008 2.45768 A1 1.90320 0.00000 -0.00001 0.00001 0.00001 1.90320 A2 1.88720 0.00000 -0.00001 0.00001 0.00000 1.88719 A3 1.91722 0.00000 0.00001 -0.00003 -0.00002 1.91720 A4 1.89555 0.00000 0.00000 0.00001 0.00001 1.89556 A5 1.93460 0.00000 0.00000 0.00001 0.00001 1.93461 A6 1.92522 0.00000 0.00000 -0.00001 -0.00001 1.92521 A7 1.91516 0.00000 -0.00001 0.00003 0.00002 1.91518 A8 1.98831 0.00000 -0.00001 0.00001 0.00000 1.98831 A9 1.82650 0.00000 0.00000 -0.00002 -0.00002 1.82649 A10 1.92298 0.00000 0.00000 0.00002 0.00002 1.92300 A11 1.89089 0.00000 0.00000 0.00000 0.00001 1.89090 A12 1.91571 0.00000 0.00002 -0.00005 -0.00003 1.91567 A13 1.89803 0.00000 0.00000 0.00002 0.00002 1.89805 A14 1.88827 -0.00001 0.00001 -0.00005 -0.00004 1.88822 A15 2.02484 0.00001 0.00002 0.00006 0.00008 2.02492 A16 1.87114 0.00000 -0.00001 -0.00003 -0.00004 1.87111 A17 1.89627 -0.00001 -0.00001 -0.00002 -0.00003 1.89624 A18 1.87966 0.00000 -0.00001 0.00001 0.00000 1.87966 A19 1.95032 0.00000 0.00001 0.00001 0.00002 1.95035 A20 1.96637 0.00000 0.00001 -0.00002 -0.00001 1.96636 A21 1.91203 0.00000 0.00000 0.00003 0.00002 1.91205 A22 1.93816 0.00000 0.00000 -0.00003 -0.00003 1.93813 A23 1.84074 0.00000 -0.00001 0.00003 0.00002 1.84076 A24 1.84892 0.00000 -0.00001 -0.00001 -0.00002 1.84890 A25 1.93167 0.00000 0.00000 0.00001 0.00002 1.93169 A26 1.91205 0.00000 -0.00001 0.00000 -0.00001 1.91204 A27 1.93544 0.00000 0.00001 -0.00002 -0.00001 1.93543 A28 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A29 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A30 1.89526 0.00000 0.00000 0.00000 0.00000 1.89526 A31 1.89601 -0.00002 -0.00001 -0.00007 -0.00008 1.89593 A32 1.76953 -0.00002 -0.00002 -0.00010 -0.00011 1.76942 A33 1.96402 0.00001 -0.00001 0.00006 0.00005 1.96407 D1 -1.01201 0.00000 -0.00002 0.00005 0.00003 -1.01198 D2 1.15316 0.00000 -0.00003 0.00011 0.00008 1.15324 D3 -3.03761 0.00000 -0.00002 0.00004 0.00002 -3.03759 D4 -3.11644 0.00000 -0.00002 0.00005 0.00003 -3.11641 D5 -0.95127 0.00000 -0.00003 0.00011 0.00007 -0.95119 D6 1.14115 0.00000 -0.00002 0.00004 0.00002 1.14117 D7 1.06663 0.00000 -0.00003 0.00004 0.00001 1.06665 D8 -3.05138 0.00000 -0.00004 0.00010 0.00006 -3.05132 D9 -0.95896 0.00000 -0.00003 0.00003 0.00000 -0.95896 D10 3.00333 0.00000 0.00016 0.00000 0.00015 3.00349 D11 0.97650 0.00000 0.00016 0.00005 0.00021 0.97671 D12 -1.13694 0.00000 0.00015 0.00003 0.00019 -1.13676 D13 -1.11889 0.00000 0.00014 0.00006 0.00020 -1.11869 D14 3.13746 0.00000 0.00014 0.00011 0.00025 3.13771 D15 1.02401 0.00000 0.00014 0.00010 0.00023 1.02425 D16 0.96198 0.00000 0.00015 0.00005 0.00020 0.96218 D17 -1.06485 0.00000 0.00016 0.00010 0.00026 -1.06460 D18 3.10489 0.00000 0.00015 0.00008 0.00023 3.10512 D19 2.99020 0.00000 -0.00006 0.00002 -0.00003 2.99017 D20 0.94784 0.00000 -0.00005 0.00000 -0.00005 0.94778 D21 -1.15262 0.00000 -0.00006 0.00000 -0.00006 -1.15269 D22 0.93106 0.00000 0.00002 -0.00015 -0.00013 0.93093 D23 3.12747 0.00000 0.00004 -0.00020 -0.00016 3.12731 D24 -1.10239 0.00000 0.00003 -0.00021 -0.00018 -1.10256 D25 3.07489 0.00000 0.00003 -0.00009 -0.00007 3.07482 D26 -1.01188 0.00000 0.00005 -0.00015 -0.00010 -1.01198 D27 1.04144 0.00000 0.00003 -0.00015 -0.00012 1.04133 D28 -1.18698 0.00000 0.00001 -0.00014 -0.00013 -1.18711 D29 1.00943 0.00000 0.00003 -0.00019 -0.00016 1.00927 D30 3.06276 0.00000 0.00002 -0.00019 -0.00017 3.06258 D31 1.00678 0.00000 -0.00004 -0.00008 -0.00012 1.00666 D32 -1.07550 0.00000 -0.00003 -0.00009 -0.00012 -1.07562 D33 3.11597 0.00000 -0.00003 -0.00008 -0.00011 3.11586 D34 -3.07344 0.00000 -0.00002 -0.00011 -0.00012 -3.07357 D35 1.12746 0.00000 -0.00001 -0.00012 -0.00013 1.12734 D36 -0.96426 0.00000 -0.00001 -0.00011 -0.00011 -0.96437 D37 -1.08343 0.00000 -0.00003 -0.00010 -0.00013 -1.08356 D38 3.11748 0.00000 -0.00003 -0.00011 -0.00013 3.11734 D39 1.02576 0.00000 -0.00003 -0.00010 -0.00012 1.02564 D40 1.56357 0.00000 0.00005 -0.00015 -0.00010 1.56348 D41 -0.53798 0.00000 0.00005 -0.00019 -0.00014 -0.53812 D42 -2.59416 0.00000 0.00005 -0.00016 -0.00011 -2.59427 D43 -1.81284 0.00000 0.00020 0.00011 0.00031 -1.81253 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-7.525072D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.516 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5256 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4278 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R9 R(7,9) 1.093 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5196 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0892 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5133 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4613 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.424 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3006 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.0451 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1284 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8487 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6068 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8444 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3069 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.7307 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.9216 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.651 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.1785 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.3402 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.7618 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7489 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.1898 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.0147 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.2085 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6484 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.6965 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.7453 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.6647 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.551 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0485 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.4669 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.9351 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6765 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5525 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8925 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2622 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.8001 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5904 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.6335 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3866 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5302 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.9842 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.0712 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -174.0423 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.559 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.5036 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 65.3829 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.1137 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.831 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -54.9445 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 172.0784 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 55.9492 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -65.1421 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -64.1079 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 179.763 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 58.6717 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 55.1175 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -61.0117 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 177.897 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 171.3259 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 54.3071 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -66.0404 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 53.346 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 179.191 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -63.162 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 176.1783 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -57.9767 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 59.6703 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -68.0088 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 57.8362 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 175.4831 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 57.6844 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -61.6214 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 178.5318 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.0953 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 64.599 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.2478 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.0759 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 178.6183 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.7715 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 89.586 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -30.824 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -148.6346 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -103.8678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.240681 2.019228 1.237266 2 6 0 -1.153485 1.426615 1.234077 3 1 0 -1.286892 0.973294 2.216925 4 1 0 -1.990855 2.095463 1.043541 5 6 0 -1.073332 0.363687 0.156169 6 1 0 -0.914193 0.836006 -0.816796 7 6 0 -0.003533 -0.694178 0.408885 8 1 0 -0.111578 -1.486150 -0.332953 9 1 0 -0.190409 -1.141152 1.388623 10 6 0 1.435024 -0.204807 0.391222 11 1 0 1.583901 0.635077 1.068583 12 6 0 2.430472 -1.310228 0.669097 13 1 0 2.321427 -2.117310 -0.055170 14 1 0 2.254248 -1.717931 1.663525 15 1 0 3.450893 -0.934033 0.624114 16 8 0 -2.364263 -0.246213 0.153722 17 8 0 -2.451075 -1.123074 -0.964900 18 1 0 -2.997155 -0.608571 -1.567712 19 8 0 1.762003 0.304533 -0.938849 20 8 0 1.496986 1.571439 -1.066371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088307 0.000000 3 H 1.774336 1.090545 0.000000 4 H 1.762513 1.088509 1.769650 0.000000 5 C 2.145435 1.515956 2.159616 2.151354 0.000000 6 H 2.464305 2.147593 3.059610 2.491242 1.093193 7 C 2.846932 2.549724 2.774253 3.483437 1.525586 8 H 3.843167 3.467759 3.732574 4.272514 2.141521 9 H 3.164401 2.746784 2.521754 3.719727 2.136126 10 C 2.910345 3.173692 3.482807 4.177729 2.582690 11 H 2.296394 2.854330 3.110391 3.861636 2.822593 12 C 4.306175 4.544696 4.629151 5.593485 3.916852 13 H 5.034454 5.128018 5.266328 6.127838 4.210035 14 H 4.513615 4.656741 4.482033 5.739970 4.204527 15 H 4.767119 5.210088 5.349912 6.242307 4.729869 16 O 3.288752 2.330558 2.627686 2.532718 1.427756 17 O 4.428254 3.608345 3.984231 3.821599 2.316341 18 H 4.729839 3.923152 4.444185 3.891411 2.760100 19 O 3.418537 3.805357 4.438684 4.606652 3.040014 20 O 2.920059 3.512553 4.346009 4.109911 3.091893 6 7 8 9 10 6 H 0.000000 7 C 2.161725 0.000000 8 H 2.504137 1.090513 0.000000 9 H 3.049079 1.092975 1.757573 0.000000 10 C 2.839264 1.519619 2.135005 2.124519 0.000000 11 H 3.136159 2.173031 3.055905 2.530926 1.089214 12 C 4.242756 2.524205 2.738079 2.723109 1.513303 13 H 4.446502 2.765157 2.528842 3.057244 2.154679 14 H 4.765879 2.778447 3.104317 2.526775 2.139959 15 H 4.925772 3.469426 3.729881 3.726454 2.156325 16 O 2.053243 2.416366 2.617037 2.655473 3.806928 17 O 2.494381 2.839314 2.450394 3.263435 4.217114 18 H 2.643749 3.588320 3.259039 4.111129 4.862578 19 O 2.731187 2.435349 2.661571 3.364378 1.461312 20 O 2.533167 3.092080 3.531888 4.028951 2.298580 11 12 13 14 15 11 H 0.000000 12 C 2.158815 0.000000 13 H 3.063070 1.089878 0.000000 14 H 2.517929 1.089112 1.765766 0.000000 15 H 2.478975 1.088488 1.771232 1.768286 0.000000 16 O 4.147486 4.938342 5.049785 5.077017 5.874556 17 O 4.848420 5.151163 4.959122 5.422411 6.115058 18 H 5.429805 5.912257 5.731614 6.264887 6.818164 19 O 2.042245 2.374826 2.638023 3.332419 2.613283 20 O 2.332886 3.491024 3.912684 4.341168 3.599011 16 17 18 19 20 16 O 0.000000 17 O 1.423986 0.000000 18 H 1.869543 0.962444 0.000000 19 O 4.303847 4.448456 4.886595 0.000000 20 O 4.438663 4.780992 5.020069 1.300595 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 -0.207449 1.995519 1.262493 2 6 0 -1.124886 1.410169 1.253127 3 1 0 -1.256272 0.938873 2.227758 4 1 0 -1.958041 2.089063 1.080482 5 6 0 -1.059205 0.367811 0.154356 6 1 0 -0.901883 0.857710 -0.810175 7 6 0 0.003664 -0.703024 0.380268 8 1 0 -0.114809 -1.479562 -0.376152 9 1 0 -0.181157 -1.167500 1.352223 10 6 0 1.445899 -0.224562 0.363720 11 1 0 1.605212 0.600816 1.056366 12 6 0 2.434190 -1.342854 0.614297 13 1 0 2.314697 -2.134833 -0.124842 14 1 0 2.260412 -1.768437 1.601639 15 1 0 3.457264 -0.973772 0.570675 16 8 0 -2.354883 -0.231907 0.147599 17 8 0 -2.454929 -1.086155 -0.987297 18 1 0 -3.000361 -0.555814 -1.576824 19 8 0 1.769318 0.307994 -0.958103 20 8 0 1.513547 1.579155 -1.059480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2061930 0.9533378 0.8783361 ********************************************************************** 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 -- -19.37447 -19.32343 -19.31433 -19.31212 -10.36194 Alpha occ. eigenvalues -- -10.34687 -10.29565 -10.29523 -10.28326 -1.30943 Alpha occ. eigenvalues -- -1.23866 -1.02428 -0.99648 -0.89008 -0.84953 Alpha occ. eigenvalues -- -0.80417 -0.72310 -0.69008 -0.63455 -0.62613 Alpha occ. eigenvalues -- -0.61301 -0.58016 -0.56515 -0.56067 -0.52892 Alpha occ. eigenvalues -- -0.51034 -0.50130 -0.49092 -0.48375 -0.47648 Alpha occ. eigenvalues -- -0.45364 -0.44434 -0.42782 -0.38931 -0.36989 Alpha occ. eigenvalues -- -0.36379 -0.35944 Alpha virt. eigenvalues -- 0.02912 0.03354 0.03660 0.04317 0.05092 Alpha virt. eigenvalues -- 0.05704 0.05959 0.06793 0.06939 0.07857 Alpha virt. eigenvalues -- 0.08219 0.10114 0.10370 0.10851 0.10905 Alpha virt. eigenvalues -- 0.11777 0.11995 0.12388 0.12801 0.13428 Alpha virt. eigenvalues -- 0.13642 0.14093 0.14908 0.14991 0.15110 Alpha virt. eigenvalues -- 0.15324 0.15869 0.16348 0.16842 0.17451 Alpha virt. eigenvalues -- 0.18591 0.19190 0.19655 0.20351 0.20651 Alpha virt. eigenvalues -- 0.20912 0.21959 0.22498 0.22810 0.23185 Alpha virt. eigenvalues -- 0.23802 0.24598 0.25175 0.25573 0.25820 Alpha virt. eigenvalues -- 0.26316 0.26538 0.26846 0.27106 0.27794 Alpha virt. eigenvalues -- 0.28560 0.28979 0.29191 0.29885 0.30373 Alpha virt. eigenvalues -- 0.30794 0.31144 0.31478 0.32220 0.32678 Alpha virt. eigenvalues -- 0.33397 0.33695 0.34573 0.34914 0.35565 Alpha virt. eigenvalues -- 0.36091 0.36766 0.37499 0.38239 0.38654 Alpha virt. eigenvalues -- 0.38931 0.39252 0.39586 0.40118 0.40294 Alpha virt. eigenvalues -- 0.40928 0.41604 0.41860 0.42145 0.42632 Alpha virt. eigenvalues -- 0.42686 0.43237 0.43725 0.44189 0.44750 Alpha virt. eigenvalues -- 0.44960 0.45082 0.45729 0.46624 0.46740 Alpha virt. eigenvalues -- 0.47293 0.47642 0.48212 0.49740 0.49829 Alpha virt. eigenvalues -- 0.50141 0.50618 0.51103 0.52424 0.53354 Alpha virt. eigenvalues -- 0.53809 0.53932 0.54445 0.54649 0.55760 Alpha virt. eigenvalues -- 0.56143 0.57014 0.57453 0.58372 0.58748 Alpha virt. eigenvalues -- 0.59717 0.59944 0.60239 0.60702 0.61436 Alpha virt. eigenvalues -- 0.62295 0.63372 0.64130 0.64557 0.65557 Alpha virt. eigenvalues -- 0.66077 0.67091 0.67629 0.67858 0.68664 Alpha virt. eigenvalues -- 0.70130 0.70656 0.71433 0.72831 0.74029 Alpha virt. eigenvalues -- 0.74693 0.75567 0.75765 0.76042 0.76940 Alpha virt. eigenvalues -- 0.77249 0.78023 0.78862 0.79694 0.80010 Alpha virt. eigenvalues -- 0.80255 0.81048 0.82222 0.82796 0.83155 Alpha virt. eigenvalues -- 0.83417 0.83737 0.84765 0.85600 0.86163 Alpha virt. eigenvalues -- 0.86619 0.87570 0.88119 0.88462 0.89516 Alpha virt. eigenvalues -- 0.89893 0.90158 0.90592 0.91055 0.91804 Alpha virt. eigenvalues -- 0.92756 0.93236 0.93571 0.94060 0.94779 Alpha virt. eigenvalues -- 0.95247 0.96148 0.96475 0.97493 0.98633 Alpha virt. eigenvalues -- 0.99173 0.99258 0.99940 1.00830 1.01553 Alpha virt. eigenvalues -- 1.02273 1.03444 1.03711 1.04100 1.04983 Alpha virt. eigenvalues -- 1.05193 1.05757 1.06705 1.07223 1.07421 Alpha virt. eigenvalues -- 1.07978 1.08703 1.09210 1.10026 1.10561 Alpha virt. eigenvalues -- 1.11621 1.11967 1.12913 1.13092 1.13592 Alpha virt. eigenvalues -- 1.15005 1.15510 1.16599 1.17151 1.17961 Alpha virt. eigenvalues -- 1.18828 1.18849 1.20437 1.21060 1.21420 Alpha virt. eigenvalues -- 1.22290 1.22774 1.24699 1.25253 1.25942 Alpha virt. eigenvalues -- 1.26890 1.27761 1.28610 1.29248 1.30657 Alpha virt. eigenvalues -- 1.31278 1.31747 1.32920 1.33529 1.33993 Alpha virt. eigenvalues -- 1.34464 1.35526 1.36909 1.37480 1.38440 Alpha virt. eigenvalues -- 1.38946 1.39430 1.40116 1.41760 1.42327 Alpha virt. eigenvalues -- 1.43273 1.43568 1.44631 1.46783 1.48011 Alpha virt. eigenvalues -- 1.48705 1.49181 1.49536 1.50407 1.50610 Alpha virt. eigenvalues -- 1.52240 1.52512 1.52877 1.53280 1.54658 Alpha virt. eigenvalues -- 1.55416 1.55574 1.56147 1.56825 1.57740 Alpha virt. eigenvalues -- 1.58652 1.58941 1.59751 1.60381 1.61113 Alpha virt. eigenvalues -- 1.61312 1.62471 1.62716 1.63241 1.64202 Alpha virt. eigenvalues -- 1.65392 1.66163 1.66989 1.67791 1.68813 Alpha virt. eigenvalues -- 1.69332 1.70123 1.70955 1.72040 1.72679 Alpha virt. eigenvalues -- 1.73132 1.73669 1.74891 1.75120 1.75909 Alpha virt. eigenvalues -- 1.77468 1.78179 1.78901 1.79282 1.80618 Alpha virt. eigenvalues -- 1.81883 1.82455 1.82813 1.83605 1.85068 Alpha virt. eigenvalues -- 1.86660 1.87283 1.88004 1.88417 1.88831 Alpha virt. eigenvalues -- 1.89908 1.90711 1.90841 1.93000 1.94345 Alpha virt. eigenvalues -- 1.95808 1.97215 1.99075 1.99470 2.00397 Alpha virt. eigenvalues -- 2.01245 2.03164 2.03552 2.04508 2.06111 Alpha virt. eigenvalues -- 2.06630 2.08312 2.08893 2.10039 2.10514 Alpha virt. eigenvalues -- 2.10650 2.12960 2.13130 2.14358 2.15282 Alpha virt. eigenvalues -- 2.15792 2.15883 2.17556 2.18276 2.18683 Alpha virt. eigenvalues -- 2.19629 2.21076 2.21938 2.22954 2.25337 Alpha virt. eigenvalues -- 2.25606 2.27718 2.28833 2.30276 2.31829 Alpha virt. eigenvalues -- 2.32230 2.32747 2.34560 2.35145 2.36865 Alpha virt. eigenvalues -- 2.37812 2.38877 2.40084 2.41188 2.41902 Alpha virt. eigenvalues -- 2.43304 2.43453 2.45194 2.47658 2.49873 Alpha virt. eigenvalues -- 2.50406 2.51322 2.51664 2.54235 2.55395 Alpha virt. eigenvalues -- 2.57368 2.59715 2.60797 2.61254 2.62594 Alpha virt. eigenvalues -- 2.63599 2.66635 2.70079 2.71305 2.73508 Alpha virt. eigenvalues -- 2.74680 2.76938 2.77409 2.78002 2.80099 Alpha virt. eigenvalues -- 2.83109 2.84265 2.85438 2.86562 2.87851 Alpha virt. eigenvalues -- 2.91831 2.94449 2.94937 2.98440 2.99454 Alpha virt. eigenvalues -- 3.01608 3.03627 3.04797 3.06859 3.09142 Alpha virt. eigenvalues -- 3.11753 3.15576 3.17695 3.20078 3.22010 Alpha virt. eigenvalues -- 3.22201 3.23611 3.25271 3.26202 3.28028 Alpha virt. eigenvalues -- 3.28737 3.29240 3.31658 3.32393 3.33762 Alpha virt. eigenvalues -- 3.35889 3.36355 3.37584 3.38869 3.43102 Alpha virt. eigenvalues -- 3.43884 3.45255 3.46535 3.47162 3.49068 Alpha virt. eigenvalues -- 3.49679 3.50017 3.51385 3.52876 3.53428 Alpha virt. eigenvalues -- 3.56697 3.57631 3.58160 3.59712 3.61251 Alpha virt. eigenvalues -- 3.63732 3.64733 3.65642 3.66447 3.66795 Alpha virt. eigenvalues -- 3.67100 3.69279 3.71235 3.72139 3.72698 Alpha virt. eigenvalues -- 3.73934 3.75365 3.75967 3.77714 3.78794 Alpha virt. eigenvalues -- 3.80765 3.81398 3.82896 3.85413 3.87534 Alpha virt. eigenvalues -- 3.89128 3.90511 3.92128 3.93224 3.93813 Alpha virt. eigenvalues -- 3.94774 3.96797 3.98407 4.00413 4.01079 Alpha virt. eigenvalues -- 4.02294 4.03607 4.04755 4.05756 4.06948 Alpha virt. eigenvalues -- 4.07799 4.08179 4.08659 4.09954 4.11534 Alpha virt. eigenvalues -- 4.13470 4.13806 4.15231 4.17555 4.18905 Alpha virt. eigenvalues -- 4.20430 4.21486 4.22886 4.24427 4.25777 Alpha virt. eigenvalues -- 4.28622 4.30824 4.32434 4.33445 4.34322 Alpha virt. eigenvalues -- 4.36267 4.39686 4.40062 4.41196 4.42651 Alpha virt. eigenvalues -- 4.43923 4.44601 4.45569 4.50159 4.51771 Alpha virt. eigenvalues -- 4.52422 4.53277 4.54049 4.55702 4.56983 Alpha virt. eigenvalues -- 4.59510 4.60114 4.60914 4.61833 4.63822 Alpha virt. eigenvalues -- 4.66187 4.68694 4.69505 4.69956 4.70550 Alpha virt. eigenvalues -- 4.72380 4.72695 4.76021 4.77117 4.78877 Alpha virt. eigenvalues -- 4.79234 4.82442 4.85523 4.88705 4.89386 Alpha virt. eigenvalues -- 4.92662 4.93247 4.93606 4.94922 4.98198 Alpha virt. eigenvalues -- 5.00078 5.00700 5.02158 5.04733 5.05267 Alpha virt. eigenvalues -- 5.06483 5.06886 5.10558 5.11671 5.13419 Alpha virt. eigenvalues -- 5.14507 5.16025 5.17261 5.18984 5.19474 Alpha virt. eigenvalues -- 5.20172 5.22292 5.25156 5.26960 5.27770 Alpha virt. eigenvalues -- 5.28777 5.29326 5.31038 5.32633 5.34806 Alpha virt. eigenvalues -- 5.35855 5.40052 5.42619 5.42825 5.47193 Alpha virt. eigenvalues -- 5.50075 5.52497 5.55027 5.56680 5.58830 Alpha virt. eigenvalues -- 5.60353 5.62364 5.67594 5.69715 5.71217 Alpha virt. eigenvalues -- 5.78886 5.79512 5.83297 5.85025 5.88102 Alpha virt. eigenvalues -- 5.88811 5.91668 5.93341 5.95174 5.96595 Alpha virt. eigenvalues -- 6.00053 6.03222 6.05007 6.07814 6.08964 Alpha virt. eigenvalues -- 6.15556 6.21248 6.24783 6.25987 6.28887 Alpha virt. eigenvalues -- 6.30592 6.32960 6.35974 6.42454 6.43481 Alpha virt. eigenvalues -- 6.47066 6.48992 6.50901 6.52159 6.54720 Alpha virt. eigenvalues -- 6.56440 6.58938 6.61069 6.64385 6.65023 Alpha virt. eigenvalues -- 6.65594 6.68291 6.69100 6.73203 6.76587 Alpha virt. eigenvalues -- 6.79904 6.82286 6.83088 6.90373 6.91897 Alpha virt. eigenvalues -- 6.92449 6.96483 6.98373 7.01964 7.02972 Alpha virt. eigenvalues -- 7.03476 7.07424 7.10946 7.15056 7.18521 Alpha virt. eigenvalues -- 7.20286 7.24707 7.26237 7.28857 7.33118 Alpha virt. eigenvalues -- 7.40144 7.46347 7.49697 7.63791 7.73732 Alpha virt. eigenvalues -- 7.80797 7.82033 7.93339 8.24388 8.34188 Alpha virt. eigenvalues -- 8.37563 13.75550 14.93920 15.28425 15.53273 Alpha virt. eigenvalues -- 17.51519 17.55962 17.67679 18.15227 19.07595 Beta occ. eigenvalues -- -19.36528 -19.31429 -19.31213 -19.30681 -10.36225 Beta occ. eigenvalues -- -10.34686 -10.29536 -10.29516 -10.28327 -1.28083 Beta occ. eigenvalues -- -1.23861 -1.02395 -0.97202 -0.87940 -0.84190 Beta occ. eigenvalues -- -0.80354 -0.71904 -0.68740 -0.63121 -0.61379 Beta occ. eigenvalues -- -0.59678 -0.56773 -0.55565 -0.54452 -0.51580 Beta occ. eigenvalues -- -0.50546 -0.49799 -0.48487 -0.48039 -0.46619 Beta occ. eigenvalues -- -0.44743 -0.43767 -0.42564 -0.38794 -0.36043 Beta occ. eigenvalues -- -0.34934 Beta virt. eigenvalues -- -0.03310 0.02926 0.03360 0.03675 0.04349 Beta virt. eigenvalues -- 0.05100 0.05748 0.05976 0.06786 0.06958 Beta virt. eigenvalues -- 0.07865 0.08245 0.10132 0.10378 0.10850 Beta virt. eigenvalues -- 0.11031 0.11846 0.12039 0.12415 0.12838 Beta virt. eigenvalues -- 0.13423 0.13699 0.14142 0.14944 0.15028 Beta virt. eigenvalues -- 0.15162 0.15605 0.15886 0.16371 0.16855 Beta virt. eigenvalues -- 0.17535 0.18747 0.19335 0.19685 0.20419 Beta virt. eigenvalues -- 0.20758 0.21232 0.22014 0.22593 0.22946 Beta virt. eigenvalues -- 0.23306 0.24051 0.24707 0.25291 0.25689 Beta virt. eigenvalues -- 0.25841 0.26459 0.26665 0.26925 0.27195 Beta virt. eigenvalues -- 0.27841 0.28702 0.29028 0.29299 0.29914 Beta virt. eigenvalues -- 0.30453 0.30963 0.31160 0.31593 0.32264 Beta virt. eigenvalues -- 0.32755 0.33419 0.33758 0.34598 0.34936 Beta virt. eigenvalues -- 0.35600 0.36188 0.36799 0.37544 0.38302 Beta virt. eigenvalues -- 0.38686 0.38965 0.39305 0.39615 0.40146 Beta virt. eigenvalues -- 0.40356 0.40939 0.41610 0.41891 0.42179 Beta virt. eigenvalues -- 0.42668 0.42738 0.43334 0.43747 0.44228 Beta virt. eigenvalues -- 0.44774 0.44983 0.45154 0.45736 0.46688 Beta virt. eigenvalues -- 0.46763 0.47315 0.47649 0.48253 0.49784 Beta virt. eigenvalues -- 0.49874 0.50168 0.50662 0.51125 0.52449 Beta virt. eigenvalues -- 0.53382 0.53820 0.53967 0.54468 0.54661 Beta virt. eigenvalues -- 0.55791 0.56224 0.57062 0.57474 0.58403 Beta virt. eigenvalues -- 0.58799 0.59718 0.59971 0.60275 0.60769 Beta virt. eigenvalues -- 0.61508 0.62383 0.63447 0.64282 0.64609 Beta virt. eigenvalues -- 0.65606 0.66128 0.67117 0.67655 0.67913 Beta virt. eigenvalues -- 0.68702 0.70188 0.70680 0.71520 0.72910 Beta virt. eigenvalues -- 0.74095 0.74717 0.75631 0.75813 0.76144 Beta virt. eigenvalues -- 0.76979 0.77318 0.78103 0.79084 0.79737 Beta virt. eigenvalues -- 0.80035 0.80356 0.81097 0.82346 0.82924 Beta virt. eigenvalues -- 0.83205 0.83458 0.83844 0.84849 0.85861 Beta virt. eigenvalues -- 0.86269 0.86734 0.87619 0.88185 0.88564 Beta virt. eigenvalues -- 0.89551 0.89974 0.90265 0.90615 0.91129 Beta virt. eigenvalues -- 0.91940 0.92771 0.93289 0.93667 0.94140 Beta virt. eigenvalues -- 0.94908 0.95324 0.96180 0.96498 0.97558 Beta virt. eigenvalues -- 0.98645 0.99239 0.99317 1.00017 1.00850 Beta virt. eigenvalues -- 1.01670 1.02367 1.03557 1.03763 1.04184 Beta virt. eigenvalues -- 1.05059 1.05344 1.05916 1.06905 1.07346 Beta virt. eigenvalues -- 1.07445 1.08067 1.08750 1.09326 1.10097 Beta virt. eigenvalues -- 1.10623 1.11675 1.11961 1.12943 1.13142 Beta virt. eigenvalues -- 1.13641 1.15033 1.15550 1.16664 1.17230 Beta virt. eigenvalues -- 1.17979 1.18849 1.18963 1.20470 1.21068 Beta virt. eigenvalues -- 1.21474 1.22327 1.22815 1.24794 1.25318 Beta virt. eigenvalues -- 1.26073 1.26992 1.27967 1.28639 1.29343 Beta virt. eigenvalues -- 1.30655 1.31387 1.31826 1.32956 1.33609 Beta virt. eigenvalues -- 1.34130 1.34509 1.35587 1.36965 1.37508 Beta virt. eigenvalues -- 1.38472 1.38994 1.39550 1.40143 1.41846 Beta virt. eigenvalues -- 1.42395 1.43297 1.43611 1.44753 1.46866 Beta virt. eigenvalues -- 1.48080 1.48993 1.49299 1.49574 1.50517 Beta virt. eigenvalues -- 1.50644 1.52271 1.52579 1.52916 1.53353 Beta virt. eigenvalues -- 1.54771 1.55471 1.55651 1.56194 1.56841 Beta virt. eigenvalues -- 1.57774 1.58675 1.58998 1.59835 1.60401 Beta virt. eigenvalues -- 1.61166 1.61386 1.62552 1.62747 1.63304 Beta virt. eigenvalues -- 1.64278 1.65453 1.66283 1.67061 1.67852 Beta virt. eigenvalues -- 1.68893 1.69433 1.70175 1.71042 1.72084 Beta virt. eigenvalues -- 1.72778 1.73213 1.73778 1.74971 1.75163 Beta virt. eigenvalues -- 1.76006 1.77570 1.78196 1.79036 1.79364 Beta virt. eigenvalues -- 1.80696 1.81999 1.82573 1.82860 1.83655 Beta virt. eigenvalues -- 1.85164 1.86729 1.87355 1.88104 1.88594 Beta virt. eigenvalues -- 1.88868 1.89992 1.90730 1.90942 1.93104 Beta virt. eigenvalues -- 1.94425 1.95840 1.97334 1.99211 1.99631 Beta virt. eigenvalues -- 2.00666 2.01321 2.03363 2.03781 2.04676 Beta virt. eigenvalues -- 2.06137 2.06792 2.08457 2.09038 2.10094 Beta virt. eigenvalues -- 2.10655 2.10786 2.13177 2.13610 2.14771 Beta virt. eigenvalues -- 2.15475 2.16151 2.16863 2.17954 2.18589 Beta virt. eigenvalues -- 2.18832 2.19812 2.21726 2.22203 2.23415 Beta virt. eigenvalues -- 2.25527 2.26146 2.28008 2.29221 2.30742 Beta virt. eigenvalues -- 2.31947 2.32472 2.32974 2.34781 2.35367 Beta virt. eigenvalues -- 2.37058 2.38019 2.39026 2.40209 2.41483 Beta virt. eigenvalues -- 2.42379 2.43500 2.43676 2.45639 2.47975 Beta virt. eigenvalues -- 2.50027 2.50636 2.51584 2.52185 2.54550 Beta virt. eigenvalues -- 2.55587 2.57695 2.60136 2.60971 2.61538 Beta virt. eigenvalues -- 2.62757 2.63710 2.66911 2.70296 2.71562 Beta virt. eigenvalues -- 2.73611 2.74850 2.77202 2.77732 2.78210 Beta virt. eigenvalues -- 2.80191 2.83463 2.84395 2.85751 2.86923 Beta virt. eigenvalues -- 2.88271 2.91937 2.94692 2.95251 2.98672 Beta virt. eigenvalues -- 2.99680 3.02057 3.03872 3.05065 3.07147 Beta virt. eigenvalues -- 3.09286 3.11905 3.15613 3.17890 3.20402 Beta virt. eigenvalues -- 3.22037 3.22356 3.23689 3.25403 3.26306 Beta virt. eigenvalues -- 3.28189 3.29180 3.29364 3.32125 3.32738 Beta virt. eigenvalues -- 3.34108 3.36137 3.36736 3.37834 3.38907 Beta virt. eigenvalues -- 3.43146 3.44051 3.45297 3.46654 3.47410 Beta virt. eigenvalues -- 3.49140 3.49735 3.50072 3.51503 3.52933 Beta virt. eigenvalues -- 3.53501 3.56728 3.57724 3.58241 3.59793 Beta virt. eigenvalues -- 3.61297 3.63776 3.64769 3.65797 3.66488 Beta virt. eigenvalues -- 3.66891 3.67129 3.69350 3.71294 3.72176 Beta virt. eigenvalues -- 3.72737 3.73971 3.75435 3.76020 3.77739 Beta virt. eigenvalues -- 3.78845 3.80810 3.81458 3.82924 3.85450 Beta virt. eigenvalues -- 3.87582 3.89173 3.90590 3.92207 3.93275 Beta virt. eigenvalues -- 3.93882 3.94863 3.96838 3.98437 4.00453 Beta virt. eigenvalues -- 4.01230 4.02369 4.03739 4.04795 4.05893 Beta virt. eigenvalues -- 4.07036 4.07878 4.08264 4.08761 4.10027 Beta virt. eigenvalues -- 4.11607 4.13503 4.13829 4.15454 4.17636 Beta virt. eigenvalues -- 4.19007 4.20541 4.21559 4.22986 4.24532 Beta virt. eigenvalues -- 4.26058 4.28737 4.31055 4.32606 4.33536 Beta virt. eigenvalues -- 4.34470 4.36460 4.39782 4.40363 4.41398 Beta virt. eigenvalues -- 4.42911 4.44123 4.44677 4.46888 4.50252 Beta virt. eigenvalues -- 4.52194 4.52495 4.53381 4.54441 4.55858 Beta virt. eigenvalues -- 4.57233 4.60006 4.60230 4.61154 4.62243 Beta virt. eigenvalues -- 4.63976 4.66235 4.68842 4.69656 4.70298 Beta virt. eigenvalues -- 4.70714 4.72644 4.73433 4.76142 4.77478 Beta virt. eigenvalues -- 4.79104 4.79515 4.82600 4.85613 4.88929 Beta virt. eigenvalues -- 4.89683 4.92760 4.93498 4.93799 4.95030 Beta virt. eigenvalues -- 4.98304 5.00288 5.00817 5.02271 5.04772 Beta virt. eigenvalues -- 5.05357 5.06546 5.06967 5.10627 5.11755 Beta virt. eigenvalues -- 5.13508 5.14559 5.16159 5.17379 5.19027 Beta virt. eigenvalues -- 5.19508 5.20310 5.22326 5.25203 5.27037 Beta virt. eigenvalues -- 5.27835 5.28816 5.29367 5.31140 5.32768 Beta virt. eigenvalues -- 5.34836 5.35931 5.40101 5.42672 5.42924 Beta virt. eigenvalues -- 5.47248 5.50125 5.52556 5.55074 5.56750 Beta virt. eigenvalues -- 5.58916 5.60435 5.62406 5.67669 5.69775 Beta virt. eigenvalues -- 5.71539 5.79318 5.79674 5.83383 5.85169 Beta virt. eigenvalues -- 5.88247 5.89628 5.91935 5.93927 5.95292 Beta virt. eigenvalues -- 5.97859 6.00627 6.03481 6.05143 6.08032 Beta virt. eigenvalues -- 6.09642 6.15643 6.23456 6.25638 6.26826 Beta virt. eigenvalues -- 6.30856 6.31507 6.33927 6.38862 6.42907 Beta virt. eigenvalues -- 6.43867 6.47290 6.49808 6.51853 6.52843 Beta virt. eigenvalues -- 6.56650 6.56971 6.59461 6.61305 6.65187 Beta virt. eigenvalues -- 6.66514 6.66773 6.68870 6.69907 6.74739 Beta virt. eigenvalues -- 6.76954 6.80060 6.86760 6.88459 6.90949 Beta virt. eigenvalues -- 6.92379 6.93649 6.96518 7.00078 7.02388 Beta virt. eigenvalues -- 7.04863 7.05839 7.07848 7.11278 7.18147 Beta virt. eigenvalues -- 7.19346 7.22642 7.25424 7.26673 7.31083 Beta virt. eigenvalues -- 7.33671 7.41565 7.46680 7.52375 7.63802 Beta virt. eigenvalues -- 7.73745 7.80975 7.82796 7.94664 8.24402 Beta virt. eigenvalues -- 8.35126 8.37654 13.78328 14.93928 15.29841 Beta virt. eigenvalues -- 15.53286 17.51550 17.55958 17.67688 18.15233 Beta virt. eigenvalues -- 19.07615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.412826 0.308223 -0.045797 -0.038903 0.045421 -0.005622 2 C 0.308223 6.045462 0.388873 0.459595 -0.149860 -0.064006 3 H -0.045797 0.388873 0.409740 0.024756 -0.015951 0.002797 4 H -0.038903 0.459595 0.024756 0.420975 -0.054301 -0.030982 5 C 0.045421 -0.149860 -0.015951 -0.054301 5.795864 0.295878 6 H -0.005622 -0.064006 0.002797 -0.030982 0.295878 0.585168 7 C -0.009433 0.117995 -0.002396 0.011744 -0.148993 -0.072685 8 H 0.003878 0.017508 0.000751 0.000165 -0.104044 -0.017658 9 H 0.025015 -0.057219 -0.038277 -0.012194 -0.036939 0.001580 10 C -0.013246 -0.035003 0.001289 0.001611 -0.024001 0.029209 11 H -0.007759 -0.011344 0.002556 0.003017 0.006678 -0.008013 12 C -0.003741 -0.010768 0.004112 -0.000603 0.014823 0.007444 13 H -0.001068 -0.002302 -0.000018 0.000051 0.010674 0.001894 14 H 0.000257 0.002144 0.000425 0.000010 -0.001610 -0.001109 15 H -0.000472 -0.000611 0.000350 0.000007 -0.000914 0.000296 16 O -0.010826 0.006426 0.009652 0.030728 -0.176277 -0.081495 17 O -0.002073 -0.004489 -0.002457 -0.000306 -0.128380 0.032259 18 H -0.000023 -0.005015 -0.000925 -0.000617 0.002788 0.019995 19 O -0.000794 0.012030 -0.000147 -0.001209 0.005743 0.010381 20 O -0.000192 0.002524 0.001577 -0.000344 -0.011717 -0.006594 7 8 9 10 11 12 1 H -0.009433 0.003878 0.025015 -0.013246 -0.007759 -0.003741 2 C 0.117995 0.017508 -0.057219 -0.035003 -0.011344 -0.010768 3 H -0.002396 0.000751 -0.038277 0.001289 0.002556 0.004112 4 H 0.011744 0.000165 -0.012194 0.001611 0.003017 -0.000603 5 C -0.148993 -0.104044 -0.036939 -0.024001 0.006678 0.014823 6 H -0.072685 -0.017658 0.001580 0.029209 -0.008013 0.007444 7 C 6.088621 0.534511 0.055976 -0.167408 0.011712 0.031407 8 H 0.534511 0.667844 -0.093624 -0.148168 0.028784 -0.069413 9 H 0.055976 -0.093624 0.835551 0.039523 -0.059247 0.020496 10 C -0.167408 -0.148168 0.039523 5.962822 0.334319 -0.398111 11 H 0.011712 0.028784 -0.059247 0.334319 0.629675 -0.153109 12 C 0.031407 -0.069413 0.020496 -0.398111 -0.153109 6.399458 13 H -0.034188 -0.041266 0.010200 -0.039357 -0.018272 0.443592 14 H 0.013056 0.004820 -0.029766 0.001486 0.022691 0.364621 15 H -0.002530 -0.006375 0.002257 -0.058938 -0.034713 0.473135 16 O 0.044189 0.012413 0.048506 -0.007983 -0.003070 -0.001116 17 O 0.083122 -0.051561 -0.024307 -0.017638 0.000665 0.003284 18 H 0.000891 0.005695 0.000623 0.002049 0.000169 -0.000135 19 O 0.099330 0.017345 -0.000186 -0.135993 -0.112102 0.057325 20 O 0.002511 0.004288 -0.000154 -0.033371 -0.033657 0.007709 13 14 15 16 17 18 1 H -0.001068 0.000257 -0.000472 -0.010826 -0.002073 -0.000023 2 C -0.002302 0.002144 -0.000611 0.006426 -0.004489 -0.005015 3 H -0.000018 0.000425 0.000350 0.009652 -0.002457 -0.000925 4 H 0.000051 0.000010 0.000007 0.030728 -0.000306 -0.000617 5 C 0.010674 -0.001610 -0.000914 -0.176277 -0.128380 0.002788 6 H 0.001894 -0.001109 0.000296 -0.081495 0.032259 0.019995 7 C -0.034188 0.013056 -0.002530 0.044189 0.083122 0.000891 8 H -0.041266 0.004820 -0.006375 0.012413 -0.051561 0.005695 9 H 0.010200 -0.029766 0.002257 0.048506 -0.024307 0.000623 10 C -0.039357 0.001486 -0.058938 -0.007983 -0.017638 0.002049 11 H -0.018272 0.022691 -0.034713 -0.003070 0.000665 0.000169 12 C 0.443592 0.364621 0.473135 -0.001116 0.003284 -0.000135 13 H 0.403114 -0.009078 -0.000097 -0.000648 0.000796 -0.000249 14 H -0.009078 0.368354 -0.009225 -0.000459 0.000634 0.000036 15 H -0.000097 -0.009225 0.396404 0.000087 0.000178 0.000039 16 O -0.000648 -0.000459 0.000087 8.788688 -0.148555 0.001968 17 O 0.000796 0.000634 0.000178 -0.148555 8.376223 0.192947 18 H -0.000249 0.000036 0.000039 0.001968 0.192947 0.622428 19 O 0.018939 -0.007179 0.021753 -0.000627 -0.002003 -0.000014 20 O -0.000798 -0.001608 -0.001263 0.002817 0.000266 0.000022 19 20 1 H -0.000794 -0.000192 2 C 0.012030 0.002524 3 H -0.000147 0.001577 4 H -0.001209 -0.000344 5 C 0.005743 -0.011717 6 H 0.010381 -0.006594 7 C 0.099330 0.002511 8 H 0.017345 0.004288 9 H -0.000186 -0.000154 10 C -0.135993 -0.033371 11 H -0.112102 -0.033657 12 C 0.057325 0.007709 13 H 0.018939 -0.000798 14 H -0.007179 -0.001608 15 H 0.021753 -0.001263 16 O -0.000627 0.002817 17 O -0.002003 0.000266 18 H -0.000014 0.000022 19 O 8.596538 -0.306336 20 O -0.306336 8.748870 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001606 0.001872 -0.000421 -0.000278 -0.001117 -0.001653 2 C 0.001872 -0.003073 -0.001390 -0.001525 0.000162 -0.000043 3 H -0.000421 -0.001390 -0.000055 0.000304 0.000107 0.000832 4 H -0.000278 -0.001525 0.000304 0.001185 -0.000691 0.000963 5 C -0.001117 0.000162 0.000107 -0.000691 0.009130 0.002295 6 H -0.001653 -0.000043 0.000832 0.000963 0.002295 0.004282 7 C 0.001851 -0.003958 -0.001862 -0.001184 -0.011451 -0.006980 8 H -0.000341 -0.001854 -0.000010 -0.000208 0.003900 0.003416 9 H 0.000190 0.003024 0.000847 0.000562 0.001190 -0.001917 10 C -0.002207 0.001433 0.001977 0.001256 0.004409 0.001570 11 H 0.000391 0.004066 0.000618 0.000309 -0.001136 -0.001229 12 C 0.000443 0.001272 -0.000146 -0.000024 -0.003026 -0.001207 13 H 0.000066 0.000224 0.000030 0.000002 -0.000518 -0.000231 14 H -0.000121 -0.000494 -0.000059 -0.000015 0.000435 0.000204 15 H 0.000026 0.000180 -0.000022 0.000012 -0.000289 -0.000093 16 O 0.000472 -0.000175 -0.000578 -0.000364 -0.002447 -0.002299 17 O -0.000020 0.000196 0.000026 0.000026 0.000099 -0.000134 18 H -0.000006 -0.000112 -0.000003 -0.000007 -0.000059 0.000165 19 O -0.000296 -0.001471 0.000136 0.000126 0.005625 0.006094 20 O 0.000214 -0.000953 -0.000537 -0.000681 -0.004061 -0.005392 7 8 9 10 11 12 1 H 0.001851 -0.000341 0.000190 -0.002207 0.000391 0.000443 2 C -0.003958 -0.001854 0.003024 0.001433 0.004066 0.001272 3 H -0.001862 -0.000010 0.000847 0.001977 0.000618 -0.000146 4 H -0.001184 -0.000208 0.000562 0.001256 0.000309 -0.000024 5 C -0.011451 0.003900 0.001190 0.004409 -0.001136 -0.003026 6 H -0.006980 0.003416 -0.001917 0.001570 -0.001229 -0.001207 7 C -0.001987 -0.020718 0.024547 0.013176 0.009228 0.012999 8 H -0.020718 0.000145 0.008127 0.009974 0.001012 -0.003598 9 H 0.024547 0.008127 -0.018566 -0.013779 -0.003452 -0.000879 10 C 0.013176 0.009974 -0.013779 0.047847 -0.001089 -0.050058 11 H 0.009228 0.001012 -0.003452 -0.001089 0.001761 -0.005334 12 C 0.012999 -0.003598 -0.000879 -0.050058 -0.005334 0.037214 13 H 0.004365 0.001298 -0.001788 0.000756 0.000067 -0.002728 14 H -0.006366 -0.000191 0.001885 0.012117 0.001086 -0.006491 15 H 0.002000 -0.000947 0.000430 -0.026791 -0.001056 0.017455 16 O 0.004094 -0.002192 0.000598 -0.001041 0.000303 0.000661 17 O -0.000101 0.000029 -0.000076 -0.000217 -0.000055 -0.000030 18 H 0.000018 0.000183 -0.000074 0.000016 0.000009 -0.000006 19 O -0.016498 0.007816 -0.000521 -0.035702 -0.003515 0.013919 20 O 0.005546 -0.003855 0.001317 0.024884 -0.003406 -0.004190 13 14 15 16 17 18 1 H 0.000066 -0.000121 0.000026 0.000472 -0.000020 -0.000006 2 C 0.000224 -0.000494 0.000180 -0.000175 0.000196 -0.000112 3 H 0.000030 -0.000059 -0.000022 -0.000578 0.000026 -0.000003 4 H 0.000002 -0.000015 0.000012 -0.000364 0.000026 -0.000007 5 C -0.000518 0.000435 -0.000289 -0.002447 0.000099 -0.000059 6 H -0.000231 0.000204 -0.000093 -0.002299 -0.000134 0.000165 7 C 0.004365 -0.006366 0.002000 0.004094 -0.000101 0.000018 8 H 0.001298 -0.000191 -0.000947 -0.002192 0.000029 0.000183 9 H -0.001788 0.001885 0.000430 0.000598 -0.000076 -0.000074 10 C 0.000756 0.012117 -0.026791 -0.001041 -0.000217 0.000016 11 H 0.000067 0.001086 -0.001056 0.000303 -0.000055 0.000009 12 C -0.002728 -0.006491 0.017455 0.000661 -0.000030 -0.000006 13 H -0.002074 0.001631 -0.000408 0.000084 0.000005 -0.000006 14 H 0.001631 0.001367 -0.004275 -0.000115 0.000000 0.000002 15 H -0.000408 -0.004275 0.008780 0.000082 -0.000003 0.000000 16 O 0.000084 -0.000115 0.000082 0.003505 0.000235 -0.000077 17 O 0.000005 0.000000 -0.000003 0.000235 -0.000101 -0.000009 18 H -0.000006 0.000002 0.000000 -0.000077 -0.000009 0.000014 19 O -0.000939 -0.000905 0.009047 -0.002112 0.000135 0.000045 20 O -0.000386 0.000614 -0.001725 0.001757 -0.000042 -0.000031 19 20 1 H -0.000296 0.000214 2 C -0.001471 -0.000953 3 H 0.000136 -0.000537 4 H 0.000126 -0.000681 5 C 0.005625 -0.004061 6 H 0.006094 -0.005392 7 C -0.016498 0.005546 8 H 0.007816 -0.003855 9 H -0.000521 0.001317 10 C -0.035702 0.024884 11 H -0.003515 -0.003406 12 C 0.013919 -0.004190 13 H -0.000939 -0.000386 14 H -0.000905 0.000614 15 H 0.009047 -0.001725 16 O -0.002112 0.001757 17 O 0.000135 -0.000042 18 H 0.000045 -0.000031 19 O 0.488578 -0.169430 20 O -0.169430 0.855123 Mulliken charges and spin densities: 1 2 1 H 0.344329 0.000670 2 C -1.020162 -0.002618 3 H 0.259093 -0.000208 4 H 0.186801 -0.000233 5 C 0.675117 0.002557 6 H 0.301264 -0.001358 7 C -0.657430 0.006717 8 H 0.234106 0.001986 9 H 0.312186 0.001664 10 C 0.706909 -0.011471 11 H 0.401020 -0.001424 12 C -1.190411 0.006243 13 H 0.258082 -0.000551 14 H 0.281501 0.000308 15 H 0.220633 0.002402 16 O -0.514420 0.000391 17 O -0.308603 -0.000038 18 H 0.157327 0.000064 19 O -0.272793 0.300132 20 O -0.374550 0.694767 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.229939 -0.002389 5 C 0.976381 0.001199 7 C -0.111138 0.010367 10 C 1.107930 -0.012895 12 C -0.430195 0.008403 16 O -0.514420 0.000391 17 O -0.151275 0.000026 19 O -0.272793 0.300132 20 O -0.374550 0.694767 Electronic spatial extent (au): = 1456.4375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3598 Y= -0.4468 Z= 1.2749 Tot= 1.3981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6123 YY= -57.0723 ZZ= -53.0256 XY= -6.7595 XZ= 8.1147 YZ= 1.3627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2911 YY= -2.1689 ZZ= 1.8778 XY= -6.7595 XZ= 8.1147 YZ= 1.3627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9926 YYY= -0.2104 ZZZ= -10.7394 XYY= -0.5296 XXY= 2.9664 XXZ= -13.3346 XZZ= -14.5840 YZZ= -3.1081 YYZ= 1.2481 XYZ= 2.8555 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.4441 YYYY= -423.6883 ZZZZ= -282.8094 XXXY= -0.7285 XXXZ= 68.4062 YYYX= 2.6275 YYYZ= 1.2033 ZZZX= 23.7654 ZZZY= -1.2442 XXYY= -263.0134 XXZZ= -205.4738 YYZZ= -121.1023 XXYZ= 5.9732 YYXZ= 1.2920 ZZXY= 3.9336 N-N= 4.980320239720D+02 E-N=-2.163062194990D+03 KE= 4.950186369865D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03099 0.01106 0.01034 2 C(13) -0.00025 -0.28036 -0.10004 -0.09352 3 H(1) -0.00001 -0.02809 -0.01002 -0.00937 4 H(1) -0.00001 -0.05195 -0.01854 -0.01733 5 C(13) 0.00097 1.08842 0.38837 0.36306 6 H(1) 0.00038 1.71017 0.61023 0.57045 7 C(13) 0.01193 13.40909 4.78470 4.47279 8 H(1) 0.00002 0.07039 0.02512 0.02348 9 H(1) 0.00111 4.94281 1.76372 1.64874 10 C(13) -0.01020 -11.47096 -4.09312 -3.82630 11 H(1) 0.00141 6.28631 2.24311 2.09689 12 C(13) 0.00265 2.97793 1.06260 0.99333 13 H(1) -0.00012 -0.55756 -0.19895 -0.18598 14 H(1) 0.00011 0.46961 0.16757 0.15665 15 H(1) -0.00007 -0.29984 -0.10699 -0.10002 16 O(17) 0.00036 -0.22100 -0.07886 -0.07372 17 O(17) 0.00010 -0.06122 -0.02185 -0.02042 18 H(1) 0.00000 -0.00467 -0.00167 -0.00156 19 O(17) 0.04222 -25.59437 -9.13271 -8.53736 20 O(17) 0.03948 -23.93088 -8.53913 -7.98248 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000213 -0.003791 0.004004 2 Atom 0.001727 -0.002725 0.000998 3 Atom 0.000368 -0.001578 0.001211 4 Atom 0.001956 -0.001578 -0.000378 5 Atom 0.004654 -0.003724 -0.000930 6 Atom 0.014947 -0.006432 -0.008515 7 Atom 0.013736 -0.005972 -0.007764 8 Atom -0.000088 0.004210 -0.004122 9 Atom -0.001171 -0.000504 0.001674 10 Atom -0.004967 -0.002076 0.007042 11 Atom -0.010290 -0.007889 0.018179 12 Atom -0.006093 0.007494 -0.001402 13 Atom -0.003625 0.006843 -0.003218 14 Atom -0.002349 0.000957 0.001393 15 Atom 0.000583 0.000276 -0.000860 16 Atom 0.008229 -0.004038 -0.004191 17 Atom 0.002175 -0.000474 -0.001701 18 Atom 0.001934 -0.000784 -0.001150 19 Atom 1.350438 -0.766494 -0.583943 20 Atom 2.438483 -1.331225 -1.107259 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001877 -0.006297 0.002463 2 Atom -0.000540 -0.004508 0.000199 3 Atom 0.000093 -0.002495 -0.000122 4 Atom -0.000934 -0.002457 0.000585 5 Atom 0.003085 -0.005563 -0.002434 6 Atom 0.004430 -0.003225 -0.001380 7 Atom 0.012946 -0.013236 -0.007153 8 Atom 0.007185 -0.001237 -0.001288 9 Atom 0.002088 -0.002356 -0.003744 10 Atom 0.000544 -0.005157 -0.012953 11 Atom -0.000532 -0.001381 -0.006654 12 Atom -0.004315 0.002844 -0.009165 13 Atom -0.002346 0.000825 -0.003227 14 Atom -0.000795 0.000733 -0.003546 15 Atom -0.005047 0.004628 -0.004711 16 Atom 0.004096 -0.003083 -0.000683 17 Atom 0.001891 0.000131 -0.000260 18 Atom 0.001168 0.000434 0.000143 19 Atom 0.490953 0.688688 0.127915 20 Atom 0.848855 1.194791 0.265611 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.546 -0.909 -0.849 0.8120 0.3073 0.4963 1 H(1) Bbb -0.0045 -2.400 -0.856 -0.800 -0.1280 0.9232 -0.3623 Bcc 0.0093 4.946 1.765 1.650 -0.5695 0.2306 0.7890 Baa -0.0033 -0.437 -0.156 -0.146 0.6380 0.4013 0.6572 2 C(13) Bbb -0.0027 -0.357 -0.127 -0.119 -0.2308 0.9139 -0.3340 Bcc 0.0059 0.794 0.283 0.265 0.7347 -0.0615 -0.6756 Baa -0.0017 -0.929 -0.332 -0.310 0.7619 0.0483 0.6459 3 H(1) Bbb -0.0016 -0.844 -0.301 -0.282 -0.0570 0.9983 -0.0074 Bcc 0.0033 1.774 0.633 0.592 -0.6452 -0.0312 0.7634 Baa -0.0019 -1.030 -0.368 -0.344 0.5394 0.0315 0.8415 4 H(1) Bbb -0.0018 -0.964 -0.344 -0.322 0.1544 0.9787 -0.1356 Bcc 0.0037 1.994 0.712 0.665 0.8278 -0.2031 -0.5230 Baa -0.0051 -0.690 -0.246 -0.230 0.0452 0.8377 0.5442 5 C(13) Bbb -0.0041 -0.553 -0.197 -0.185 0.5848 -0.4638 0.6654 Bcc 0.0093 1.243 0.443 0.415 0.8099 0.2882 -0.5109 Baa -0.0093 -4.938 -1.762 -1.647 0.0571 0.3647 0.9294 6 H(1) Bbb -0.0070 -3.761 -1.342 -1.255 -0.2335 0.9099 -0.3427 Bcc 0.0163 8.699 3.104 2.902 0.9707 0.1975 -0.1371 Baa -0.0144 -1.937 -0.691 -0.646 0.2448 0.3795 0.8922 7 C(13) Bbb -0.0123 -1.647 -0.588 -0.549 -0.5192 0.8285 -0.2099 Bcc 0.0267 3.584 1.279 1.196 0.8188 0.4119 -0.3998 Baa -0.0055 -2.925 -1.044 -0.976 0.8006 -0.5682 0.1900 8 H(1) Bbb -0.0043 -2.297 -0.819 -0.766 -0.0792 0.2141 0.9736 Bcc 0.0098 5.221 1.863 1.742 0.5939 0.7945 -0.1264 Baa -0.0034 -1.804 -0.644 -0.602 -0.2559 0.8301 0.4954 9 H(1) Bbb -0.0025 -1.334 -0.476 -0.445 0.8770 -0.0163 0.4803 Bcc 0.0059 3.138 1.120 1.047 -0.4068 -0.5574 0.7238 Baa -0.0122 -1.641 -0.586 -0.547 0.3607 0.7266 0.5848 10 C(13) Bbb -0.0049 -0.660 -0.236 -0.220 0.9105 -0.4103 -0.0518 Bcc 0.0171 2.301 0.821 0.768 -0.2023 -0.5511 0.8095 Baa -0.0109 -5.792 -2.067 -1.932 0.8514 0.5011 0.1553 11 H(1) Bbb -0.0090 -4.788 -1.708 -1.597 -0.5230 0.8336 0.1777 Bcc 0.0198 10.580 3.775 3.529 -0.0405 -0.2325 0.9717 Baa -0.0074 -0.998 -0.356 -0.333 0.9009 -0.0060 -0.4339 12 C(13) Bbb -0.0071 -0.952 -0.340 -0.318 0.3595 0.5703 0.7386 Bcc 0.0145 1.950 0.696 0.650 -0.2431 0.8214 -0.5160 Baa -0.0043 -2.285 -0.815 -0.762 -0.6622 0.0766 0.7454 13 H(1) Bbb -0.0040 -2.146 -0.766 -0.716 0.7211 0.3357 0.6061 Bcc 0.0083 4.432 1.581 1.478 -0.2038 0.9389 -0.2775 Baa -0.0025 -1.358 -0.484 -0.453 0.9001 0.3936 0.1869 14 H(1) Bbb -0.0023 -1.250 -0.446 -0.417 -0.4100 0.6200 0.6689 Bcc 0.0049 2.608 0.931 0.870 0.1475 -0.6787 0.7194 Baa -0.0051 -2.697 -0.962 -0.900 -0.1590 0.5649 0.8097 15 H(1) Bbb -0.0046 -2.443 -0.872 -0.815 0.7815 0.5732 -0.2465 Bcc 0.0096 5.140 1.834 1.715 0.6034 -0.5935 0.5326 Baa -0.0054 0.390 0.139 0.130 -0.3467 0.8430 -0.4113 16 O(17) Bbb -0.0048 0.345 0.123 0.115 0.0654 0.4592 0.8859 Bcc 0.0102 -0.735 -0.262 -0.245 0.9357 0.2802 -0.2143 Baa -0.0019 0.137 0.049 0.046 -0.2552 0.4918 0.8325 17 O(17) Bbb -0.0013 0.091 0.033 0.031 -0.3848 0.7382 -0.5541 Bcc 0.0032 -0.229 -0.082 -0.076 0.8870 0.4618 -0.0009 Baa -0.0012 -0.656 -0.234 -0.219 -0.3479 0.7183 0.6025 18 H(1) Bbb -0.0012 -0.638 -0.228 -0.213 0.1164 -0.6046 0.7880 Bcc 0.0024 1.294 0.462 0.432 0.9303 0.3442 0.1267 Baa -0.8811 63.755 22.749 21.266 -0.2828 0.9239 0.2577 19 O(17) Bbb -0.7946 57.495 20.516 19.178 -0.2211 -0.3243 0.9198 Bcc 1.6757 -121.251 -43.265 -40.445 0.9333 0.2031 0.2960 Baa -1.5152 109.641 39.123 36.572 -0.1515 0.9704 -0.1881 20 O(17) Bbb -1.4715 106.475 37.993 35.516 -0.3159 0.1327 0.9395 Bcc 2.9867 -216.116 -77.116 -72.089 0.9366 0.2017 0.2864 --------------------------------------------------------------------------------- 1\1\GINC-NODE358\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.240680 6803,2.0192275193,1.2372657483\C,-1.1534852139,1.4266146902,1.23407652 06\H,-1.2868918838,0.9732940404,2.2169253706\H,-1.9908552764,2.0954633 713,1.043540547\C,-1.0733315887,0.3636873698,0.1561694446\H,-0.9141925 688,0.8360056588,-0.8167955633\C,-0.0035329431,-0.6941778417,0.4088854 013\H,-0.1115778623,-1.4861502721,-0.332953287\H,-0.1904089755,-1.1411 516964,1.3886226793\C,1.435024398,-0.2048073975,0.3912223176\H,1.58390 06618,0.6350767307,1.0685829573\C,2.43047245,-1.3102278293,0.669097392 8\H,2.321427261,-2.1173095195,-0.0551699149\H,2.254248004,-1.717931145 9,1.6635252805\H,3.4508934742,-0.9340325835,0.6241135554\O,-2.36426264 76,-0.2462132827,0.1537218104\O,-2.4510749906,-1.1230739779,-0.9649003 737\H,-2.997155467,-0.6085709746,-1.5677117892\O,1.7620025439,0.304532 9088,-0.9388491672\O,1.496986305,1.5714392316,-1.0663709305\\Version=E M64L-G09RevD.01\State=2-A\HF=-497.8656322\S2=0.754683\S2-1=0.\S2A=0.75 0014\RMSD=5.178e-09\RMSF=1.043e-05\Dipole=0.1399916,-0.1648892,0.50572 13\Quadrupole=0.2240467,-1.6491242,1.4250775,-4.8991459,6.1143934,1.09 10595\PG=C01 [X(C5H11O4)]\\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 1 days 23 hours 19 minutes 22.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:21:26 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-r002.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.2406806803,2.0192275193,1.2372657483 C,0,-1.1534852139,1.4266146902,1.2340765206 H,0,-1.2868918838,0.9732940404,2.2169253706 H,0,-1.9908552764,2.0954633713,1.043540547 C,0,-1.0733315887,0.3636873698,0.1561694446 H,0,-0.9141925688,0.8360056588,-0.8167955633 C,0,-0.0035329431,-0.6941778417,0.4088854013 H,0,-0.1115778623,-1.4861502721,-0.332953287 H,0,-0.1904089755,-1.1411516964,1.3886226793 C,0,1.435024398,-0.2048073975,0.3912223176 H,0,1.5839006618,0.6350767307,1.0685829573 C,0,2.43047245,-1.3102278293,0.6690973928 H,0,2.321427261,-2.1173095195,-0.0551699149 H,0,2.254248004,-1.7179311459,1.6635252805 H,0,3.4508934742,-0.9340325835,0.6241135554 O,0,-2.3642626476,-0.2462132827,0.1537218104 O,0,-2.4510749906,-1.1230739779,-0.9649003737 H,0,-2.997155467,-0.6085709746,-1.5677117892 O,0,1.7620025439,0.3045329088,-0.9388491672 O,0,1.496986305,1.5714392316,-1.0663709305 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.516 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0932 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5256 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4278 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.093 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5196 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5133 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4613 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.424 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9624 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3006 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.0451 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.1284 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.8487 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6068 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.8444 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3069 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.7307 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.9216 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.651 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.1785 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.3402 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.7618 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.7489 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.1898 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.0147 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.2085 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.6484 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.6965 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.7453 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.6647 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 109.551 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.0485 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.4669 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.9351 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.6765 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5525 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.8925 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.2622 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.8001 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5904 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.6335 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3866 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.5302 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.9842 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 66.0712 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -174.0423 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.559 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -54.5036 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 65.3829 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.1137 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -174.831 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -54.9445 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 172.0784 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 55.9492 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -65.1421 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -64.1079 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 179.763 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 58.6717 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 55.1175 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -61.0117 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 177.897 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 171.3259 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 54.3071 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -66.0404 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 53.346 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 179.191 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -63.162 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 176.1783 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -57.9767 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 59.6703 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -68.0088 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 57.8362 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 175.4831 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 57.6844 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -61.6214 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 178.5318 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -176.0953 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 64.599 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -55.2478 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -62.0759 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 178.6183 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 58.7715 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 89.586 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -30.824 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -148.6346 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -103.8678 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 -0.240681 2.019228 1.237266 2 6 0 -1.153485 1.426615 1.234077 3 1 0 -1.286892 0.973294 2.216925 4 1 0 -1.990855 2.095463 1.043541 5 6 0 -1.073332 0.363687 0.156169 6 1 0 -0.914193 0.836006 -0.816796 7 6 0 -0.003533 -0.694178 0.408885 8 1 0 -0.111578 -1.486150 -0.332953 9 1 0 -0.190409 -1.141152 1.388623 10 6 0 1.435024 -0.204807 0.391222 11 1 0 1.583901 0.635077 1.068583 12 6 0 2.430472 -1.310228 0.669097 13 1 0 2.321427 -2.117310 -0.055170 14 1 0 2.254248 -1.717931 1.663525 15 1 0 3.450893 -0.934033 0.624114 16 8 0 -2.364263 -0.246213 0.153722 17 8 0 -2.451075 -1.123074 -0.964900 18 1 0 -2.997155 -0.608571 -1.567712 19 8 0 1.762003 0.304533 -0.938849 20 8 0 1.496986 1.571439 -1.066371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088307 0.000000 3 H 1.774336 1.090545 0.000000 4 H 1.762513 1.088509 1.769650 0.000000 5 C 2.145435 1.515956 2.159616 2.151354 0.000000 6 H 2.464305 2.147593 3.059610 2.491242 1.093193 7 C 2.846932 2.549724 2.774253 3.483437 1.525586 8 H 3.843167 3.467759 3.732574 4.272514 2.141521 9 H 3.164401 2.746784 2.521754 3.719727 2.136126 10 C 2.910345 3.173692 3.482807 4.177729 2.582690 11 H 2.296394 2.854330 3.110391 3.861636 2.822593 12 C 4.306175 4.544696 4.629151 5.593485 3.916852 13 H 5.034454 5.128018 5.266328 6.127838 4.210035 14 H 4.513615 4.656741 4.482033 5.739970 4.204527 15 H 4.767119 5.210088 5.349912 6.242307 4.729869 16 O 3.288752 2.330558 2.627686 2.532718 1.427756 17 O 4.428254 3.608345 3.984231 3.821599 2.316341 18 H 4.729839 3.923152 4.444185 3.891411 2.760100 19 O 3.418537 3.805357 4.438684 4.606652 3.040014 20 O 2.920059 3.512553 4.346009 4.109911 3.091893 6 7 8 9 10 6 H 0.000000 7 C 2.161725 0.000000 8 H 2.504137 1.090513 0.000000 9 H 3.049079 1.092975 1.757573 0.000000 10 C 2.839264 1.519619 2.135005 2.124519 0.000000 11 H 3.136159 2.173031 3.055905 2.530926 1.089214 12 C 4.242756 2.524205 2.738079 2.723109 1.513303 13 H 4.446502 2.765157 2.528842 3.057244 2.154679 14 H 4.765879 2.778447 3.104317 2.526775 2.139959 15 H 4.925772 3.469426 3.729881 3.726454 2.156325 16 O 2.053243 2.416366 2.617037 2.655473 3.806928 17 O 2.494381 2.839314 2.450394 3.263435 4.217114 18 H 2.643749 3.588320 3.259039 4.111129 4.862578 19 O 2.731187 2.435349 2.661571 3.364378 1.461312 20 O 2.533167 3.092080 3.531888 4.028951 2.298580 11 12 13 14 15 11 H 0.000000 12 C 2.158815 0.000000 13 H 3.063070 1.089878 0.000000 14 H 2.517929 1.089112 1.765766 0.000000 15 H 2.478975 1.088488 1.771232 1.768286 0.000000 16 O 4.147486 4.938342 5.049785 5.077017 5.874556 17 O 4.848420 5.151163 4.959122 5.422411 6.115058 18 H 5.429805 5.912257 5.731614 6.264887 6.818164 19 O 2.042245 2.374826 2.638023 3.332419 2.613283 20 O 2.332886 3.491024 3.912684 4.341168 3.599011 16 17 18 19 20 16 O 0.000000 17 O 1.423986 0.000000 18 H 1.869543 0.962444 0.000000 19 O 4.303847 4.448456 4.886595 0.000000 20 O 4.438663 4.780992 5.020069 1.300595 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 -0.207449 1.995519 1.262493 2 6 0 -1.124886 1.410169 1.253127 3 1 0 -1.256272 0.938873 2.227758 4 1 0 -1.958041 2.089063 1.080482 5 6 0 -1.059205 0.367811 0.154356 6 1 0 -0.901883 0.857710 -0.810175 7 6 0 0.003664 -0.703024 0.380268 8 1 0 -0.114809 -1.479562 -0.376152 9 1 0 -0.181157 -1.167500 1.352223 10 6 0 1.445899 -0.224562 0.363720 11 1 0 1.605212 0.600816 1.056366 12 6 0 2.434190 -1.342854 0.614297 13 1 0 2.314697 -2.134833 -0.124842 14 1 0 2.260412 -1.768437 1.601639 15 1 0 3.457264 -0.973772 0.570675 16 8 0 -2.354883 -0.231907 0.147599 17 8 0 -2.454929 -1.086155 -0.987297 18 1 0 -3.000361 -0.555814 -1.576824 19 8 0 1.769318 0.307994 -0.958103 20 8 0 1.513547 1.579155 -1.059480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2061930 0.9533378 0.8783361 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 498.0440884242 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 = 498.0320239720 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r002.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 = 0.7547 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) = -497.865632168 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0058 = 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 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 0.71804618D+02 **** Warning!!: The largest beta MO coefficient is 0.70740855D+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= 6.56D+01 1.52D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D+01 2.85D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.57D-01 1.39D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.11D-02 1.32D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.67D-04 1.12D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.43D-06 1.38D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.49D-08 1.13D-05. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.91D-10 1.01D-06. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.07D-12 1.06D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.14D-14 1.25D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.14D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 475 with 63 vectors. Isotropic polarizability for W= 0.000000 83.17 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 -- -19.37447 -19.32343 -19.31433 -19.31212 -10.36194 Alpha occ. eigenvalues -- -10.34687 -10.29565 -10.29523 -10.28326 -1.30943 Alpha occ. eigenvalues -- -1.23866 -1.02428 -0.99648 -0.89008 -0.84953 Alpha occ. eigenvalues -- -0.80417 -0.72310 -0.69008 -0.63455 -0.62613 Alpha occ. eigenvalues -- -0.61301 -0.58016 -0.56515 -0.56067 -0.52892 Alpha occ. eigenvalues -- -0.51034 -0.50130 -0.49092 -0.48375 -0.47648 Alpha occ. eigenvalues -- -0.45364 -0.44434 -0.42782 -0.38931 -0.36989 Alpha occ. eigenvalues -- -0.36379 -0.35944 Alpha virt. eigenvalues -- 0.02912 0.03354 0.03660 0.04317 0.05092 Alpha virt. eigenvalues -- 0.05704 0.05959 0.06793 0.06939 0.07857 Alpha virt. eigenvalues -- 0.08219 0.10114 0.10370 0.10851 0.10905 Alpha virt. eigenvalues -- 0.11777 0.11995 0.12388 0.12801 0.13428 Alpha virt. eigenvalues -- 0.13642 0.14093 0.14908 0.14991 0.15110 Alpha virt. eigenvalues -- 0.15324 0.15869 0.16348 0.16842 0.17451 Alpha virt. eigenvalues -- 0.18591 0.19190 0.19655 0.20351 0.20651 Alpha virt. eigenvalues -- 0.20912 0.21959 0.22498 0.22810 0.23185 Alpha virt. eigenvalues -- 0.23802 0.24598 0.25175 0.25573 0.25820 Alpha virt. eigenvalues -- 0.26316 0.26538 0.26846 0.27106 0.27794 Alpha virt. eigenvalues -- 0.28560 0.28979 0.29191 0.29885 0.30373 Alpha virt. eigenvalues -- 0.30794 0.31144 0.31478 0.32220 0.32678 Alpha virt. eigenvalues -- 0.33397 0.33695 0.34573 0.34914 0.35565 Alpha virt. eigenvalues -- 0.36091 0.36766 0.37499 0.38239 0.38654 Alpha virt. eigenvalues -- 0.38931 0.39252 0.39586 0.40118 0.40294 Alpha virt. eigenvalues -- 0.40928 0.41604 0.41860 0.42145 0.42632 Alpha virt. eigenvalues -- 0.42686 0.43237 0.43725 0.44189 0.44750 Alpha virt. eigenvalues -- 0.44960 0.45082 0.45729 0.46624 0.46740 Alpha virt. eigenvalues -- 0.47293 0.47642 0.48212 0.49740 0.49829 Alpha virt. eigenvalues -- 0.50141 0.50618 0.51103 0.52424 0.53354 Alpha virt. eigenvalues -- 0.53809 0.53932 0.54445 0.54649 0.55760 Alpha virt. eigenvalues -- 0.56143 0.57014 0.57453 0.58372 0.58748 Alpha virt. eigenvalues -- 0.59717 0.59944 0.60239 0.60702 0.61436 Alpha virt. eigenvalues -- 0.62295 0.63372 0.64130 0.64557 0.65557 Alpha virt. eigenvalues -- 0.66077 0.67091 0.67629 0.67858 0.68664 Alpha virt. eigenvalues -- 0.70130 0.70656 0.71433 0.72831 0.74029 Alpha virt. eigenvalues -- 0.74693 0.75567 0.75765 0.76042 0.76940 Alpha virt. eigenvalues -- 0.77249 0.78023 0.78862 0.79694 0.80010 Alpha virt. eigenvalues -- 0.80255 0.81048 0.82222 0.82796 0.83155 Alpha virt. eigenvalues -- 0.83417 0.83737 0.84765 0.85600 0.86163 Alpha virt. eigenvalues -- 0.86619 0.87570 0.88119 0.88462 0.89516 Alpha virt. eigenvalues -- 0.89893 0.90158 0.90592 0.91055 0.91804 Alpha virt. eigenvalues -- 0.92756 0.93236 0.93571 0.94060 0.94779 Alpha virt. eigenvalues -- 0.95246 0.96148 0.96475 0.97493 0.98633 Alpha virt. eigenvalues -- 0.99173 0.99258 0.99940 1.00830 1.01553 Alpha virt. eigenvalues -- 1.02273 1.03444 1.03711 1.04100 1.04983 Alpha virt. eigenvalues -- 1.05193 1.05757 1.06705 1.07223 1.07421 Alpha virt. eigenvalues -- 1.07978 1.08703 1.09210 1.10026 1.10561 Alpha virt. eigenvalues -- 1.11621 1.11967 1.12913 1.13092 1.13592 Alpha virt. eigenvalues -- 1.15005 1.15510 1.16599 1.17151 1.17961 Alpha virt. eigenvalues -- 1.18828 1.18849 1.20437 1.21060 1.21420 Alpha virt. eigenvalues -- 1.22290 1.22774 1.24699 1.25253 1.25942 Alpha virt. eigenvalues -- 1.26890 1.27761 1.28610 1.29248 1.30657 Alpha virt. eigenvalues -- 1.31278 1.31747 1.32920 1.33529 1.33993 Alpha virt. eigenvalues -- 1.34464 1.35526 1.36909 1.37480 1.38440 Alpha virt. eigenvalues -- 1.38946 1.39430 1.40116 1.41760 1.42327 Alpha virt. eigenvalues -- 1.43273 1.43568 1.44631 1.46783 1.48011 Alpha virt. eigenvalues -- 1.48705 1.49181 1.49536 1.50407 1.50610 Alpha virt. eigenvalues -- 1.52240 1.52512 1.52877 1.53280 1.54658 Alpha virt. eigenvalues -- 1.55416 1.55574 1.56147 1.56825 1.57740 Alpha virt. eigenvalues -- 1.58652 1.58941 1.59751 1.60381 1.61113 Alpha virt. eigenvalues -- 1.61312 1.62471 1.62716 1.63241 1.64202 Alpha virt. eigenvalues -- 1.65392 1.66163 1.66989 1.67791 1.68813 Alpha virt. eigenvalues -- 1.69332 1.70123 1.70955 1.72040 1.72679 Alpha virt. eigenvalues -- 1.73132 1.73669 1.74891 1.75120 1.75909 Alpha virt. eigenvalues -- 1.77468 1.78179 1.78901 1.79282 1.80618 Alpha virt. eigenvalues -- 1.81883 1.82455 1.82813 1.83605 1.85068 Alpha virt. eigenvalues -- 1.86660 1.87283 1.88004 1.88417 1.88831 Alpha virt. eigenvalues -- 1.89908 1.90711 1.90841 1.93000 1.94345 Alpha virt. eigenvalues -- 1.95808 1.97215 1.99075 1.99470 2.00397 Alpha virt. eigenvalues -- 2.01245 2.03164 2.03552 2.04508 2.06111 Alpha virt. eigenvalues -- 2.06630 2.08312 2.08893 2.10039 2.10514 Alpha virt. eigenvalues -- 2.10650 2.12960 2.13130 2.14358 2.15282 Alpha virt. eigenvalues -- 2.15792 2.15883 2.17556 2.18276 2.18683 Alpha virt. eigenvalues -- 2.19629 2.21076 2.21938 2.22954 2.25337 Alpha virt. eigenvalues -- 2.25606 2.27718 2.28833 2.30276 2.31829 Alpha virt. eigenvalues -- 2.32230 2.32747 2.34560 2.35145 2.36865 Alpha virt. eigenvalues -- 2.37812 2.38877 2.40084 2.41188 2.41902 Alpha virt. eigenvalues -- 2.43304 2.43453 2.45194 2.47658 2.49873 Alpha virt. eigenvalues -- 2.50406 2.51322 2.51664 2.54235 2.55395 Alpha virt. eigenvalues -- 2.57368 2.59715 2.60797 2.61254 2.62594 Alpha virt. eigenvalues -- 2.63599 2.66635 2.70079 2.71305 2.73508 Alpha virt. eigenvalues -- 2.74680 2.76938 2.77409 2.78002 2.80099 Alpha virt. eigenvalues -- 2.83109 2.84265 2.85438 2.86562 2.87851 Alpha virt. eigenvalues -- 2.91831 2.94449 2.94937 2.98440 2.99454 Alpha virt. eigenvalues -- 3.01608 3.03627 3.04797 3.06859 3.09142 Alpha virt. eigenvalues -- 3.11753 3.15576 3.17695 3.20078 3.22010 Alpha virt. eigenvalues -- 3.22201 3.23611 3.25271 3.26202 3.28028 Alpha virt. eigenvalues -- 3.28737 3.29240 3.31658 3.32393 3.33762 Alpha virt. eigenvalues -- 3.35889 3.36355 3.37584 3.38869 3.43102 Alpha virt. eigenvalues -- 3.43884 3.45255 3.46535 3.47162 3.49068 Alpha virt. eigenvalues -- 3.49679 3.50017 3.51385 3.52876 3.53428 Alpha virt. eigenvalues -- 3.56697 3.57631 3.58160 3.59712 3.61251 Alpha virt. eigenvalues -- 3.63732 3.64733 3.65642 3.66447 3.66795 Alpha virt. eigenvalues -- 3.67100 3.69279 3.71235 3.72139 3.72698 Alpha virt. eigenvalues -- 3.73934 3.75365 3.75967 3.77714 3.78794 Alpha virt. eigenvalues -- 3.80765 3.81398 3.82896 3.85413 3.87534 Alpha virt. eigenvalues -- 3.89128 3.90511 3.92128 3.93224 3.93813 Alpha virt. eigenvalues -- 3.94774 3.96797 3.98407 4.00413 4.01079 Alpha virt. eigenvalues -- 4.02294 4.03607 4.04755 4.05756 4.06948 Alpha virt. eigenvalues -- 4.07799 4.08179 4.08659 4.09954 4.11534 Alpha virt. eigenvalues -- 4.13470 4.13806 4.15231 4.17555 4.18905 Alpha virt. eigenvalues -- 4.20430 4.21486 4.22886 4.24427 4.25777 Alpha virt. eigenvalues -- 4.28622 4.30824 4.32434 4.33445 4.34322 Alpha virt. eigenvalues -- 4.36267 4.39686 4.40062 4.41196 4.42651 Alpha virt. eigenvalues -- 4.43923 4.44601 4.45569 4.50159 4.51771 Alpha virt. eigenvalues -- 4.52422 4.53277 4.54049 4.55702 4.56983 Alpha virt. eigenvalues -- 4.59510 4.60114 4.60914 4.61833 4.63822 Alpha virt. eigenvalues -- 4.66187 4.68694 4.69505 4.69956 4.70550 Alpha virt. eigenvalues -- 4.72380 4.72695 4.76021 4.77117 4.78877 Alpha virt. eigenvalues -- 4.79234 4.82442 4.85523 4.88705 4.89386 Alpha virt. eigenvalues -- 4.92662 4.93247 4.93606 4.94922 4.98198 Alpha virt. eigenvalues -- 5.00078 5.00700 5.02158 5.04733 5.05267 Alpha virt. eigenvalues -- 5.06483 5.06886 5.10558 5.11671 5.13419 Alpha virt. eigenvalues -- 5.14507 5.16025 5.17261 5.18984 5.19474 Alpha virt. eigenvalues -- 5.20172 5.22292 5.25156 5.26960 5.27770 Alpha virt. eigenvalues -- 5.28777 5.29326 5.31038 5.32633 5.34806 Alpha virt. eigenvalues -- 5.35855 5.40052 5.42619 5.42825 5.47193 Alpha virt. eigenvalues -- 5.50075 5.52497 5.55027 5.56680 5.58830 Alpha virt. eigenvalues -- 5.60353 5.62364 5.67594 5.69715 5.71217 Alpha virt. eigenvalues -- 5.78886 5.79512 5.83297 5.85025 5.88102 Alpha virt. eigenvalues -- 5.88811 5.91668 5.93341 5.95174 5.96595 Alpha virt. eigenvalues -- 6.00053 6.03222 6.05007 6.07814 6.08964 Alpha virt. eigenvalues -- 6.15556 6.21248 6.24783 6.25987 6.28887 Alpha virt. eigenvalues -- 6.30592 6.32960 6.35974 6.42454 6.43481 Alpha virt. eigenvalues -- 6.47066 6.48992 6.50901 6.52159 6.54720 Alpha virt. eigenvalues -- 6.56440 6.58938 6.61069 6.64385 6.65023 Alpha virt. eigenvalues -- 6.65594 6.68291 6.69100 6.73203 6.76587 Alpha virt. eigenvalues -- 6.79903 6.82286 6.83088 6.90373 6.91897 Alpha virt. eigenvalues -- 6.92449 6.96483 6.98373 7.01964 7.02972 Alpha virt. eigenvalues -- 7.03476 7.07424 7.10946 7.15056 7.18521 Alpha virt. eigenvalues -- 7.20286 7.24707 7.26237 7.28857 7.33118 Alpha virt. eigenvalues -- 7.40144 7.46347 7.49697 7.63791 7.73732 Alpha virt. eigenvalues -- 7.80797 7.82033 7.93339 8.24388 8.34188 Alpha virt. eigenvalues -- 8.37563 13.75550 14.93920 15.28425 15.53273 Alpha virt. eigenvalues -- 17.51519 17.55962 17.67679 18.15227 19.07595 Beta occ. eigenvalues -- -19.36528 -19.31429 -19.31213 -19.30681 -10.36225 Beta occ. eigenvalues -- -10.34686 -10.29536 -10.29516 -10.28327 -1.28083 Beta occ. eigenvalues -- -1.23861 -1.02395 -0.97202 -0.87940 -0.84190 Beta occ. eigenvalues -- -0.80354 -0.71905 -0.68740 -0.63121 -0.61379 Beta occ. eigenvalues -- -0.59678 -0.56773 -0.55565 -0.54452 -0.51580 Beta occ. eigenvalues -- -0.50546 -0.49799 -0.48487 -0.48039 -0.46619 Beta occ. eigenvalues -- -0.44743 -0.43767 -0.42564 -0.38794 -0.36043 Beta occ. eigenvalues -- -0.34934 Beta virt. eigenvalues -- -0.03310 0.02926 0.03360 0.03675 0.04349 Beta virt. eigenvalues -- 0.05100 0.05748 0.05976 0.06786 0.06958 Beta virt. eigenvalues -- 0.07865 0.08245 0.10132 0.10378 0.10850 Beta virt. eigenvalues -- 0.11031 0.11846 0.12039 0.12415 0.12838 Beta virt. eigenvalues -- 0.13423 0.13699 0.14142 0.14944 0.15028 Beta virt. eigenvalues -- 0.15162 0.15605 0.15886 0.16371 0.16855 Beta virt. eigenvalues -- 0.17535 0.18747 0.19335 0.19685 0.20419 Beta virt. eigenvalues -- 0.20758 0.21232 0.22014 0.22593 0.22946 Beta virt. eigenvalues -- 0.23306 0.24051 0.24707 0.25291 0.25689 Beta virt. eigenvalues -- 0.25841 0.26459 0.26665 0.26925 0.27195 Beta virt. eigenvalues -- 0.27841 0.28702 0.29028 0.29299 0.29914 Beta virt. eigenvalues -- 0.30453 0.30963 0.31160 0.31593 0.32264 Beta virt. eigenvalues -- 0.32755 0.33419 0.33758 0.34598 0.34936 Beta virt. eigenvalues -- 0.35600 0.36188 0.36799 0.37544 0.38302 Beta virt. eigenvalues -- 0.38686 0.38965 0.39305 0.39615 0.40146 Beta virt. eigenvalues -- 0.40356 0.40939 0.41610 0.41891 0.42179 Beta virt. eigenvalues -- 0.42668 0.42738 0.43334 0.43747 0.44228 Beta virt. eigenvalues -- 0.44774 0.44983 0.45154 0.45736 0.46688 Beta virt. eigenvalues -- 0.46763 0.47315 0.47649 0.48253 0.49784 Beta virt. eigenvalues -- 0.49874 0.50168 0.50662 0.51125 0.52449 Beta virt. eigenvalues -- 0.53382 0.53820 0.53967 0.54468 0.54661 Beta virt. eigenvalues -- 0.55791 0.56224 0.57062 0.57474 0.58403 Beta virt. eigenvalues -- 0.58799 0.59718 0.59971 0.60275 0.60769 Beta virt. eigenvalues -- 0.61508 0.62383 0.63447 0.64282 0.64609 Beta virt. eigenvalues -- 0.65606 0.66128 0.67117 0.67655 0.67913 Beta virt. eigenvalues -- 0.68702 0.70188 0.70680 0.71520 0.72910 Beta virt. eigenvalues -- 0.74095 0.74717 0.75631 0.75813 0.76144 Beta virt. eigenvalues -- 0.76979 0.77318 0.78103 0.79084 0.79737 Beta virt. eigenvalues -- 0.80035 0.80356 0.81097 0.82346 0.82924 Beta virt. eigenvalues -- 0.83205 0.83458 0.83844 0.84849 0.85861 Beta virt. eigenvalues -- 0.86269 0.86734 0.87619 0.88185 0.88564 Beta virt. eigenvalues -- 0.89551 0.89974 0.90265 0.90615 0.91129 Beta virt. eigenvalues -- 0.91940 0.92771 0.93289 0.93667 0.94140 Beta virt. eigenvalues -- 0.94908 0.95324 0.96180 0.96498 0.97558 Beta virt. eigenvalues -- 0.98645 0.99239 0.99317 1.00017 1.00850 Beta virt. eigenvalues -- 1.01670 1.02367 1.03557 1.03763 1.04184 Beta virt. eigenvalues -- 1.05059 1.05344 1.05916 1.06905 1.07346 Beta virt. eigenvalues -- 1.07445 1.08067 1.08750 1.09326 1.10097 Beta virt. eigenvalues -- 1.10623 1.11675 1.11961 1.12943 1.13142 Beta virt. eigenvalues -- 1.13641 1.15033 1.15550 1.16664 1.17230 Beta virt. eigenvalues -- 1.17979 1.18849 1.18963 1.20470 1.21068 Beta virt. eigenvalues -- 1.21474 1.22327 1.22815 1.24794 1.25318 Beta virt. eigenvalues -- 1.26073 1.26992 1.27967 1.28639 1.29343 Beta virt. eigenvalues -- 1.30655 1.31387 1.31826 1.32956 1.33609 Beta virt. eigenvalues -- 1.34130 1.34509 1.35587 1.36965 1.37508 Beta virt. eigenvalues -- 1.38472 1.38994 1.39550 1.40143 1.41846 Beta virt. eigenvalues -- 1.42395 1.43297 1.43611 1.44753 1.46866 Beta virt. eigenvalues -- 1.48080 1.48993 1.49299 1.49574 1.50517 Beta virt. eigenvalues -- 1.50644 1.52271 1.52579 1.52916 1.53353 Beta virt. eigenvalues -- 1.54771 1.55471 1.55651 1.56194 1.56841 Beta virt. eigenvalues -- 1.57774 1.58675 1.58998 1.59835 1.60401 Beta virt. eigenvalues -- 1.61166 1.61386 1.62552 1.62747 1.63304 Beta virt. eigenvalues -- 1.64278 1.65453 1.66283 1.67061 1.67852 Beta virt. eigenvalues -- 1.68893 1.69433 1.70175 1.71042 1.72084 Beta virt. eigenvalues -- 1.72778 1.73213 1.73778 1.74971 1.75163 Beta virt. eigenvalues -- 1.76006 1.77570 1.78196 1.79036 1.79364 Beta virt. eigenvalues -- 1.80696 1.81999 1.82573 1.82860 1.83655 Beta virt. eigenvalues -- 1.85164 1.86729 1.87355 1.88104 1.88594 Beta virt. eigenvalues -- 1.88868 1.89992 1.90730 1.90942 1.93104 Beta virt. eigenvalues -- 1.94425 1.95840 1.97334 1.99211 1.99631 Beta virt. eigenvalues -- 2.00666 2.01321 2.03363 2.03781 2.04676 Beta virt. eigenvalues -- 2.06137 2.06792 2.08457 2.09038 2.10094 Beta virt. eigenvalues -- 2.10655 2.10786 2.13177 2.13610 2.14771 Beta virt. eigenvalues -- 2.15475 2.16151 2.16863 2.17954 2.18589 Beta virt. eigenvalues -- 2.18832 2.19812 2.21726 2.22203 2.23415 Beta virt. eigenvalues -- 2.25527 2.26146 2.28008 2.29221 2.30742 Beta virt. eigenvalues -- 2.31947 2.32472 2.32974 2.34781 2.35367 Beta virt. eigenvalues -- 2.37058 2.38019 2.39026 2.40209 2.41483 Beta virt. eigenvalues -- 2.42379 2.43500 2.43676 2.45639 2.47975 Beta virt. eigenvalues -- 2.50027 2.50636 2.51584 2.52185 2.54550 Beta virt. eigenvalues -- 2.55587 2.57695 2.60136 2.60971 2.61538 Beta virt. eigenvalues -- 2.62757 2.63710 2.66911 2.70296 2.71562 Beta virt. eigenvalues -- 2.73611 2.74850 2.77202 2.77732 2.78210 Beta virt. eigenvalues -- 2.80191 2.83463 2.84395 2.85751 2.86923 Beta virt. eigenvalues -- 2.88271 2.91937 2.94692 2.95251 2.98672 Beta virt. eigenvalues -- 2.99680 3.02057 3.03872 3.05065 3.07147 Beta virt. eigenvalues -- 3.09286 3.11905 3.15613 3.17890 3.20402 Beta virt. eigenvalues -- 3.22037 3.22356 3.23689 3.25403 3.26306 Beta virt. eigenvalues -- 3.28189 3.29180 3.29364 3.32125 3.32738 Beta virt. eigenvalues -- 3.34108 3.36137 3.36736 3.37834 3.38907 Beta virt. eigenvalues -- 3.43146 3.44051 3.45297 3.46654 3.47410 Beta virt. eigenvalues -- 3.49140 3.49735 3.50072 3.51503 3.52933 Beta virt. eigenvalues -- 3.53501 3.56728 3.57724 3.58241 3.59793 Beta virt. eigenvalues -- 3.61297 3.63776 3.64768 3.65797 3.66488 Beta virt. eigenvalues -- 3.66891 3.67129 3.69350 3.71294 3.72176 Beta virt. eigenvalues -- 3.72737 3.73971 3.75435 3.76020 3.77739 Beta virt. eigenvalues -- 3.78845 3.80810 3.81458 3.82924 3.85450 Beta virt. eigenvalues -- 3.87582 3.89173 3.90590 3.92207 3.93275 Beta virt. eigenvalues -- 3.93882 3.94863 3.96838 3.98437 4.00453 Beta virt. eigenvalues -- 4.01230 4.02369 4.03739 4.04795 4.05893 Beta virt. eigenvalues -- 4.07036 4.07878 4.08264 4.08761 4.10027 Beta virt. eigenvalues -- 4.11607 4.13503 4.13829 4.15454 4.17636 Beta virt. eigenvalues -- 4.19007 4.20541 4.21559 4.22986 4.24532 Beta virt. eigenvalues -- 4.26058 4.28737 4.31055 4.32606 4.33536 Beta virt. eigenvalues -- 4.34470 4.36460 4.39782 4.40363 4.41398 Beta virt. eigenvalues -- 4.42911 4.44123 4.44677 4.46888 4.50252 Beta virt. eigenvalues -- 4.52194 4.52495 4.53381 4.54441 4.55858 Beta virt. eigenvalues -- 4.57233 4.60006 4.60230 4.61154 4.62243 Beta virt. eigenvalues -- 4.63976 4.66235 4.68842 4.69656 4.70298 Beta virt. eigenvalues -- 4.70714 4.72644 4.73433 4.76142 4.77478 Beta virt. eigenvalues -- 4.79104 4.79515 4.82600 4.85613 4.88929 Beta virt. eigenvalues -- 4.89683 4.92760 4.93498 4.93799 4.95030 Beta virt. eigenvalues -- 4.98304 5.00288 5.00817 5.02271 5.04772 Beta virt. eigenvalues -- 5.05357 5.06546 5.06967 5.10627 5.11755 Beta virt. eigenvalues -- 5.13508 5.14559 5.16159 5.17379 5.19027 Beta virt. eigenvalues -- 5.19508 5.20310 5.22326 5.25203 5.27037 Beta virt. eigenvalues -- 5.27835 5.28816 5.29367 5.31140 5.32768 Beta virt. eigenvalues -- 5.34836 5.35931 5.40101 5.42672 5.42924 Beta virt. eigenvalues -- 5.47248 5.50125 5.52556 5.55074 5.56750 Beta virt. eigenvalues -- 5.58916 5.60435 5.62406 5.67669 5.69775 Beta virt. eigenvalues -- 5.71539 5.79318 5.79674 5.83383 5.85169 Beta virt. eigenvalues -- 5.88247 5.89628 5.91935 5.93927 5.95292 Beta virt. eigenvalues -- 5.97859 6.00627 6.03481 6.05143 6.08032 Beta virt. eigenvalues -- 6.09642 6.15643 6.23456 6.25638 6.26826 Beta virt. eigenvalues -- 6.30856 6.31507 6.33927 6.38862 6.42907 Beta virt. eigenvalues -- 6.43867 6.47290 6.49808 6.51853 6.52843 Beta virt. eigenvalues -- 6.56650 6.56971 6.59461 6.61305 6.65187 Beta virt. eigenvalues -- 6.66514 6.66773 6.68870 6.69907 6.74739 Beta virt. eigenvalues -- 6.76954 6.80060 6.86760 6.88459 6.90949 Beta virt. eigenvalues -- 6.92379 6.93649 6.96518 7.00078 7.02388 Beta virt. eigenvalues -- 7.04863 7.05839 7.07848 7.11278 7.18147 Beta virt. eigenvalues -- 7.19346 7.22642 7.25424 7.26673 7.31083 Beta virt. eigenvalues -- 7.33671 7.41565 7.46680 7.52375 7.63802 Beta virt. eigenvalues -- 7.73745 7.80975 7.82796 7.94664 8.24402 Beta virt. eigenvalues -- 8.35126 8.37654 13.78328 14.93928 15.29841 Beta virt. eigenvalues -- 15.53286 17.51550 17.55958 17.67688 18.15233 Beta virt. eigenvalues -- 19.07615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.412826 0.308223 -0.045797 -0.038903 0.045421 -0.005622 2 C 0.308223 6.045463 0.388873 0.459595 -0.149860 -0.064006 3 H -0.045797 0.388873 0.409740 0.024756 -0.015950 0.002797 4 H -0.038903 0.459595 0.024756 0.420975 -0.054301 -0.030982 5 C 0.045421 -0.149860 -0.015950 -0.054301 5.795864 0.295878 6 H -0.005622 -0.064006 0.002797 -0.030982 0.295878 0.585168 7 C -0.009433 0.117995 -0.002396 0.011744 -0.148993 -0.072685 8 H 0.003878 0.017508 0.000751 0.000165 -0.104044 -0.017659 9 H 0.025015 -0.057219 -0.038277 -0.012194 -0.036939 0.001580 10 C -0.013246 -0.035003 0.001289 0.001611 -0.024001 0.029209 11 H -0.007759 -0.011344 0.002556 0.003017 0.006678 -0.008013 12 C -0.003741 -0.010768 0.004112 -0.000603 0.014823 0.007444 13 H -0.001068 -0.002302 -0.000018 0.000051 0.010674 0.001894 14 H 0.000257 0.002144 0.000425 0.000010 -0.001610 -0.001109 15 H -0.000472 -0.000611 0.000350 0.000007 -0.000914 0.000296 16 O -0.010826 0.006426 0.009651 0.030728 -0.176277 -0.081495 17 O -0.002073 -0.004489 -0.002457 -0.000306 -0.128380 0.032259 18 H -0.000023 -0.005015 -0.000925 -0.000617 0.002788 0.019995 19 O -0.000794 0.012030 -0.000147 -0.001209 0.005743 0.010381 20 O -0.000192 0.002524 0.001577 -0.000344 -0.011717 -0.006594 7 8 9 10 11 12 1 H -0.009433 0.003878 0.025015 -0.013246 -0.007759 -0.003741 2 C 0.117995 0.017508 -0.057219 -0.035003 -0.011344 -0.010768 3 H -0.002396 0.000751 -0.038277 0.001289 0.002556 0.004112 4 H 0.011744 0.000165 -0.012194 0.001611 0.003017 -0.000603 5 C -0.148993 -0.104044 -0.036939 -0.024001 0.006678 0.014823 6 H -0.072685 -0.017659 0.001580 0.029209 -0.008013 0.007444 7 C 6.088621 0.534511 0.055977 -0.167408 0.011712 0.031407 8 H 0.534511 0.667844 -0.093624 -0.148168 0.028784 -0.069413 9 H 0.055977 -0.093624 0.835551 0.039523 -0.059247 0.020496 10 C -0.167408 -0.148168 0.039523 5.962822 0.334319 -0.398111 11 H 0.011712 0.028784 -0.059247 0.334319 0.629675 -0.153109 12 C 0.031407 -0.069413 0.020496 -0.398111 -0.153109 6.399458 13 H -0.034188 -0.041266 0.010200 -0.039357 -0.018272 0.443592 14 H 0.013056 0.004820 -0.029766 0.001486 0.022691 0.364621 15 H -0.002530 -0.006375 0.002257 -0.058938 -0.034713 0.473135 16 O 0.044189 0.012413 0.048506 -0.007983 -0.003070 -0.001116 17 O 0.083122 -0.051561 -0.024307 -0.017638 0.000665 0.003284 18 H 0.000891 0.005695 0.000623 0.002049 0.000169 -0.000135 19 O 0.099330 0.017345 -0.000186 -0.135993 -0.112102 0.057325 20 O 0.002511 0.004288 -0.000154 -0.033371 -0.033657 0.007709 13 14 15 16 17 18 1 H -0.001068 0.000257 -0.000472 -0.010826 -0.002073 -0.000023 2 C -0.002302 0.002144 -0.000611 0.006426 -0.004489 -0.005015 3 H -0.000018 0.000425 0.000350 0.009651 -0.002457 -0.000925 4 H 0.000051 0.000010 0.000007 0.030728 -0.000306 -0.000617 5 C 0.010674 -0.001610 -0.000914 -0.176277 -0.128380 0.002788 6 H 0.001894 -0.001109 0.000296 -0.081495 0.032259 0.019995 7 C -0.034188 0.013056 -0.002530 0.044189 0.083122 0.000891 8 H -0.041266 0.004820 -0.006375 0.012413 -0.051561 0.005695 9 H 0.010200 -0.029766 0.002257 0.048506 -0.024307 0.000623 10 C -0.039357 0.001486 -0.058938 -0.007983 -0.017638 0.002049 11 H -0.018272 0.022691 -0.034713 -0.003070 0.000665 0.000169 12 C 0.443592 0.364621 0.473135 -0.001116 0.003284 -0.000135 13 H 0.403114 -0.009078 -0.000097 -0.000648 0.000796 -0.000249 14 H -0.009078 0.368354 -0.009225 -0.000459 0.000634 0.000036 15 H -0.000097 -0.009225 0.396404 0.000087 0.000178 0.000039 16 O -0.000648 -0.000459 0.000087 8.788688 -0.148555 0.001968 17 O 0.000796 0.000634 0.000178 -0.148555 8.376223 0.192947 18 H -0.000249 0.000036 0.000039 0.001968 0.192947 0.622428 19 O 0.018939 -0.007179 0.021753 -0.000627 -0.002003 -0.000014 20 O -0.000798 -0.001608 -0.001263 0.002817 0.000266 0.000022 19 20 1 H -0.000794 -0.000192 2 C 0.012030 0.002524 3 H -0.000147 0.001577 4 H -0.001209 -0.000344 5 C 0.005743 -0.011717 6 H 0.010381 -0.006594 7 C 0.099330 0.002511 8 H 0.017345 0.004288 9 H -0.000186 -0.000154 10 C -0.135993 -0.033371 11 H -0.112102 -0.033657 12 C 0.057325 0.007709 13 H 0.018939 -0.000798 14 H -0.007179 -0.001608 15 H 0.021753 -0.001263 16 O -0.000627 0.002817 17 O -0.002003 0.000266 18 H -0.000014 0.000022 19 O 8.596538 -0.306336 20 O -0.306336 8.748870 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001606 0.001872 -0.000421 -0.000278 -0.001117 -0.001653 2 C 0.001872 -0.003073 -0.001390 -0.001525 0.000162 -0.000043 3 H -0.000421 -0.001390 -0.000055 0.000304 0.000107 0.000832 4 H -0.000278 -0.001525 0.000304 0.001185 -0.000691 0.000963 5 C -0.001117 0.000162 0.000107 -0.000691 0.009130 0.002295 6 H -0.001653 -0.000043 0.000832 0.000963 0.002295 0.004282 7 C 0.001851 -0.003958 -0.001862 -0.001184 -0.011451 -0.006980 8 H -0.000341 -0.001854 -0.000010 -0.000208 0.003900 0.003416 9 H 0.000190 0.003024 0.000847 0.000562 0.001190 -0.001917 10 C -0.002207 0.001433 0.001977 0.001256 0.004409 0.001570 11 H 0.000391 0.004066 0.000618 0.000309 -0.001136 -0.001229 12 C 0.000443 0.001272 -0.000146 -0.000024 -0.003026 -0.001207 13 H 0.000066 0.000224 0.000030 0.000002 -0.000518 -0.000231 14 H -0.000121 -0.000494 -0.000059 -0.000015 0.000435 0.000204 15 H 0.000026 0.000180 -0.000022 0.000012 -0.000289 -0.000093 16 O 0.000472 -0.000175 -0.000578 -0.000364 -0.002447 -0.002299 17 O -0.000020 0.000196 0.000026 0.000026 0.000099 -0.000134 18 H -0.000006 -0.000112 -0.000003 -0.000007 -0.000059 0.000165 19 O -0.000296 -0.001471 0.000136 0.000126 0.005625 0.006094 20 O 0.000214 -0.000953 -0.000537 -0.000681 -0.004061 -0.005392 7 8 9 10 11 12 1 H 0.001851 -0.000341 0.000190 -0.002207 0.000391 0.000443 2 C -0.003958 -0.001854 0.003024 0.001433 0.004066 0.001272 3 H -0.001862 -0.000010 0.000847 0.001977 0.000618 -0.000146 4 H -0.001184 -0.000208 0.000562 0.001256 0.000309 -0.000024 5 C -0.011451 0.003900 0.001190 0.004409 -0.001136 -0.003026 6 H -0.006980 0.003416 -0.001917 0.001570 -0.001229 -0.001207 7 C -0.001987 -0.020718 0.024547 0.013176 0.009228 0.012999 8 H -0.020718 0.000145 0.008127 0.009974 0.001012 -0.003598 9 H 0.024547 0.008127 -0.018566 -0.013779 -0.003452 -0.000880 10 C 0.013176 0.009974 -0.013779 0.047846 -0.001089 -0.050058 11 H 0.009228 0.001012 -0.003452 -0.001089 0.001761 -0.005334 12 C 0.012999 -0.003598 -0.000880 -0.050058 -0.005334 0.037214 13 H 0.004365 0.001298 -0.001788 0.000756 0.000067 -0.002728 14 H -0.006366 -0.000191 0.001885 0.012117 0.001086 -0.006491 15 H 0.002000 -0.000947 0.000430 -0.026791 -0.001056 0.017455 16 O 0.004094 -0.002192 0.000598 -0.001041 0.000303 0.000661 17 O -0.000101 0.000029 -0.000076 -0.000217 -0.000055 -0.000030 18 H 0.000018 0.000183 -0.000074 0.000016 0.000009 -0.000006 19 O -0.016498 0.007816 -0.000521 -0.035702 -0.003515 0.013919 20 O 0.005546 -0.003855 0.001317 0.024884 -0.003406 -0.004190 13 14 15 16 17 18 1 H 0.000066 -0.000121 0.000026 0.000472 -0.000020 -0.000006 2 C 0.000224 -0.000494 0.000180 -0.000175 0.000196 -0.000112 3 H 0.000030 -0.000059 -0.000022 -0.000578 0.000026 -0.000003 4 H 0.000002 -0.000015 0.000012 -0.000364 0.000026 -0.000007 5 C -0.000518 0.000435 -0.000289 -0.002447 0.000099 -0.000059 6 H -0.000231 0.000204 -0.000093 -0.002299 -0.000134 0.000165 7 C 0.004365 -0.006366 0.002000 0.004094 -0.000101 0.000018 8 H 0.001298 -0.000191 -0.000947 -0.002192 0.000029 0.000183 9 H -0.001788 0.001885 0.000430 0.000598 -0.000076 -0.000074 10 C 0.000756 0.012117 -0.026791 -0.001041 -0.000217 0.000016 11 H 0.000067 0.001086 -0.001056 0.000303 -0.000055 0.000009 12 C -0.002728 -0.006491 0.017455 0.000661 -0.000030 -0.000006 13 H -0.002074 0.001631 -0.000408 0.000084 0.000005 -0.000006 14 H 0.001631 0.001367 -0.004275 -0.000115 0.000000 0.000002 15 H -0.000408 -0.004275 0.008780 0.000082 -0.000003 0.000000 16 O 0.000084 -0.000115 0.000082 0.003505 0.000235 -0.000077 17 O 0.000005 0.000000 -0.000003 0.000235 -0.000101 -0.000009 18 H -0.000006 0.000002 0.000000 -0.000077 -0.000009 0.000014 19 O -0.000939 -0.000905 0.009047 -0.002112 0.000135 0.000045 20 O -0.000386 0.000614 -0.001725 0.001757 -0.000042 -0.000031 19 20 1 H -0.000296 0.000214 2 C -0.001471 -0.000953 3 H 0.000136 -0.000537 4 H 0.000126 -0.000681 5 C 0.005625 -0.004061 6 H 0.006094 -0.005392 7 C -0.016498 0.005546 8 H 0.007816 -0.003855 9 H -0.000521 0.001317 10 C -0.035702 0.024884 11 H -0.003515 -0.003406 12 C 0.013919 -0.004190 13 H -0.000939 -0.000386 14 H -0.000905 0.000614 15 H 0.009047 -0.001725 16 O -0.002112 0.001757 17 O 0.000135 -0.000042 18 H 0.000045 -0.000031 19 O 0.488578 -0.169430 20 O -0.169430 0.855123 Mulliken charges and spin densities: 1 2 1 H 0.344329 0.000670 2 C -1.020163 -0.002618 3 H 0.259094 -0.000208 4 H 0.186801 -0.000233 5 C 0.675117 0.002557 6 H 0.301264 -0.001358 7 C -0.657430 0.006717 8 H 0.234106 0.001986 9 H 0.312186 0.001664 10 C 0.706909 -0.011471 11 H 0.401021 -0.001424 12 C -1.190411 0.006243 13 H 0.258082 -0.000551 14 H 0.281501 0.000308 15 H 0.220633 0.002402 16 O -0.514420 0.000391 17 O -0.308603 -0.000038 18 H 0.157327 0.000064 19 O -0.272793 0.300131 20 O -0.374550 0.694767 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.229939 -0.002389 5 C 0.976381 0.001199 7 C -0.111138 0.010367 10 C 1.107930 -0.012895 12 C -0.430195 0.008403 16 O -0.514420 0.000391 17 O -0.151275 0.000026 19 O -0.272793 0.300131 20 O -0.374550 0.694767 APT charges: 1 1 H 0.017677 2 C -0.005984 3 H 0.000092 4 H 0.003297 5 C 0.460523 6 H -0.044792 7 C -0.046662 8 H 0.014439 9 H -0.004575 10 C 0.426470 11 H -0.023594 12 C 0.004485 13 H 0.009210 14 H 0.010496 15 H -0.002785 16 O -0.325897 17 O -0.311819 18 H 0.241231 19 O -0.297285 20 O -0.124528 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.015081 5 C 0.415731 7 C -0.036797 10 C 0.402876 12 C 0.021407 16 O -0.325897 17 O -0.070588 19 O -0.297285 20 O -0.124528 Electronic spatial extent (au): = 1456.4375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3598 Y= -0.4468 Z= 1.2749 Tot= 1.3981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6123 YY= -57.0723 ZZ= -53.0256 XY= -6.7595 XZ= 8.1147 YZ= 1.3627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2911 YY= -2.1689 ZZ= 1.8778 XY= -6.7595 XZ= 8.1147 YZ= 1.3627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9926 YYY= -0.2104 ZZZ= -10.7394 XYY= -0.5296 XXY= 2.9664 XXZ= -13.3346 XZZ= -14.5840 YZZ= -3.1081 YYZ= 1.2481 XYZ= 2.8555 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.4441 YYYY= -423.6882 ZZZZ= -282.8094 XXXY= -0.7285 XXXZ= 68.4062 YYYX= 2.6275 YYYZ= 1.2033 ZZZX= 23.7654 ZZZY= -1.2442 XXYY= -263.0134 XXZZ= -205.4738 YYZZ= -121.1022 XXYZ= 5.9732 YYXZ= 1.2920 ZZXY= 3.9336 N-N= 4.980320239720D+02 E-N=-2.163062201564D+03 KE= 4.950186392983D+02 Exact polarizability: 86.050 -1.908 85.640 2.681 -0.192 77.820 Approx polarizability: 82.278 -0.228 93.219 1.520 0.217 87.122 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03099 0.01106 0.01034 2 C(13) -0.00025 -0.28037 -0.10004 -0.09352 3 H(1) -0.00001 -0.02809 -0.01002 -0.00937 4 H(1) -0.00001 -0.05195 -0.01854 -0.01733 5 C(13) 0.00097 1.08842 0.38838 0.36306 6 H(1) 0.00038 1.71016 0.61023 0.57045 7 C(13) 0.01193 13.40908 4.78469 4.47279 8 H(1) 0.00002 0.07040 0.02512 0.02348 9 H(1) 0.00111 4.94282 1.76372 1.64875 10 C(13) -0.01020 -11.47096 -4.09312 -3.82630 11 H(1) 0.00141 6.28629 2.24310 2.09688 12 C(13) 0.00265 2.97795 1.06261 0.99334 13 H(1) -0.00012 -0.55756 -0.19895 -0.18598 14 H(1) 0.00011 0.46961 0.16757 0.15664 15 H(1) -0.00007 -0.29985 -0.10699 -0.10002 16 O(17) 0.00036 -0.22100 -0.07886 -0.07372 17 O(17) 0.00010 -0.06122 -0.02185 -0.02042 18 H(1) 0.00000 -0.00467 -0.00167 -0.00156 19 O(17) 0.04222 -25.59436 -9.13270 -8.53736 20 O(17) 0.03948 -23.93088 -8.53913 -7.98248 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000213 -0.003791 0.004004 2 Atom 0.001727 -0.002725 0.000998 3 Atom 0.000368 -0.001578 0.001211 4 Atom 0.001956 -0.001578 -0.000378 5 Atom 0.004654 -0.003724 -0.000930 6 Atom 0.014947 -0.006432 -0.008515 7 Atom 0.013736 -0.005972 -0.007764 8 Atom -0.000088 0.004210 -0.004122 9 Atom -0.001171 -0.000504 0.001674 10 Atom -0.004967 -0.002076 0.007043 11 Atom -0.010290 -0.007889 0.018179 12 Atom -0.006093 0.007494 -0.001402 13 Atom -0.003625 0.006843 -0.003218 14 Atom -0.002349 0.000957 0.001393 15 Atom 0.000583 0.000276 -0.000860 16 Atom 0.008229 -0.004038 -0.004191 17 Atom 0.002175 -0.000474 -0.001701 18 Atom 0.001934 -0.000784 -0.001150 19 Atom 1.350438 -0.766494 -0.583944 20 Atom 2.438483 -1.331225 -1.107258 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001877 -0.006297 0.002463 2 Atom -0.000540 -0.004508 0.000199 3 Atom 0.000093 -0.002495 -0.000122 4 Atom -0.000934 -0.002457 0.000585 5 Atom 0.003085 -0.005563 -0.002434 6 Atom 0.004430 -0.003225 -0.001380 7 Atom 0.012946 -0.013236 -0.007153 8 Atom 0.007185 -0.001237 -0.001288 9 Atom 0.002088 -0.002356 -0.003744 10 Atom 0.000544 -0.005157 -0.012953 11 Atom -0.000532 -0.001381 -0.006654 12 Atom -0.004315 0.002844 -0.009165 13 Atom -0.002346 0.000825 -0.003227 14 Atom -0.000795 0.000733 -0.003546 15 Atom -0.005047 0.004628 -0.004711 16 Atom 0.004096 -0.003083 -0.000683 17 Atom 0.001891 0.000131 -0.000260 18 Atom 0.001168 0.000434 0.000143 19 Atom 0.490952 0.688688 0.127915 20 Atom 0.848855 1.194791 0.265612 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.546 -0.909 -0.849 0.8120 0.3073 0.4963 1 H(1) Bbb -0.0045 -2.400 -0.856 -0.800 -0.1280 0.9232 -0.3623 Bcc 0.0093 4.946 1.765 1.650 -0.5695 0.2306 0.7890 Baa -0.0033 -0.437 -0.156 -0.146 0.6380 0.4013 0.6572 2 C(13) Bbb -0.0027 -0.357 -0.127 -0.119 -0.2308 0.9139 -0.3340 Bcc 0.0059 0.794 0.283 0.265 0.7347 -0.0615 -0.6756 Baa -0.0017 -0.929 -0.332 -0.310 0.7619 0.0483 0.6459 3 H(1) Bbb -0.0016 -0.844 -0.301 -0.282 -0.0570 0.9983 -0.0074 Bcc 0.0033 1.774 0.633 0.592 -0.6452 -0.0312 0.7634 Baa -0.0019 -1.030 -0.368 -0.344 0.5394 0.0315 0.8415 4 H(1) Bbb -0.0018 -0.964 -0.344 -0.322 0.1544 0.9787 -0.1356 Bcc 0.0037 1.994 0.712 0.665 0.8278 -0.2031 -0.5230 Baa -0.0051 -0.690 -0.246 -0.230 0.0452 0.8377 0.5442 5 C(13) Bbb -0.0041 -0.553 -0.197 -0.185 0.5848 -0.4638 0.6654 Bcc 0.0093 1.243 0.443 0.415 0.8099 0.2882 -0.5109 Baa -0.0093 -4.938 -1.762 -1.647 0.0571 0.3647 0.9294 6 H(1) Bbb -0.0070 -3.761 -1.342 -1.255 -0.2335 0.9099 -0.3427 Bcc 0.0163 8.699 3.104 2.902 0.9707 0.1975 -0.1371 Baa -0.0144 -1.937 -0.691 -0.646 0.2448 0.3795 0.8922 7 C(13) Bbb -0.0123 -1.647 -0.588 -0.549 -0.5192 0.8285 -0.2099 Bcc 0.0267 3.584 1.279 1.196 0.8188 0.4119 -0.3998 Baa -0.0055 -2.925 -1.044 -0.976 0.8006 -0.5682 0.1900 8 H(1) Bbb -0.0043 -2.297 -0.819 -0.766 -0.0792 0.2141 0.9736 Bcc 0.0098 5.221 1.863 1.742 0.5939 0.7945 -0.1264 Baa -0.0034 -1.804 -0.644 -0.602 -0.2559 0.8301 0.4954 9 H(1) Bbb -0.0025 -1.334 -0.476 -0.445 0.8770 -0.0163 0.4803 Bcc 0.0059 3.138 1.120 1.047 -0.4068 -0.5574 0.7238 Baa -0.0122 -1.641 -0.586 -0.547 0.3607 0.7266 0.5848 10 C(13) Bbb -0.0049 -0.660 -0.236 -0.220 0.9105 -0.4103 -0.0518 Bcc 0.0171 2.301 0.821 0.768 -0.2023 -0.5511 0.8095 Baa -0.0109 -5.792 -2.067 -1.932 0.8514 0.5011 0.1553 11 H(1) Bbb -0.0090 -4.788 -1.708 -1.597 -0.5230 0.8336 0.1777 Bcc 0.0198 10.580 3.775 3.529 -0.0405 -0.2325 0.9717 Baa -0.0074 -0.998 -0.356 -0.333 0.9009 -0.0060 -0.4339 12 C(13) Bbb -0.0071 -0.952 -0.340 -0.318 0.3595 0.5703 0.7386 Bcc 0.0145 1.950 0.696 0.650 -0.2431 0.8214 -0.5160 Baa -0.0043 -2.285 -0.815 -0.762 -0.6622 0.0766 0.7454 13 H(1) Bbb -0.0040 -2.146 -0.766 -0.716 0.7211 0.3357 0.6061 Bcc 0.0083 4.432 1.581 1.478 -0.2038 0.9389 -0.2775 Baa -0.0025 -1.358 -0.484 -0.453 0.9001 0.3936 0.1869 14 H(1) Bbb -0.0023 -1.250 -0.446 -0.417 -0.4100 0.6200 0.6689 Bcc 0.0049 2.608 0.931 0.870 0.1475 -0.6787 0.7194 Baa -0.0051 -2.697 -0.962 -0.900 -0.1590 0.5649 0.8097 15 H(1) Bbb -0.0046 -2.443 -0.872 -0.815 0.7815 0.5732 -0.2465 Bcc 0.0096 5.140 1.834 1.715 0.6034 -0.5935 0.5326 Baa -0.0054 0.390 0.139 0.130 -0.3467 0.8430 -0.4113 16 O(17) Bbb -0.0048 0.345 0.123 0.115 0.0654 0.4592 0.8859 Bcc 0.0102 -0.735 -0.262 -0.245 0.9357 0.2802 -0.2143 Baa -0.0019 0.137 0.049 0.046 -0.2552 0.4918 0.8325 17 O(17) Bbb -0.0013 0.091 0.033 0.031 -0.3848 0.7382 -0.5541 Bcc 0.0032 -0.229 -0.082 -0.076 0.8870 0.4618 -0.0009 Baa -0.0012 -0.656 -0.234 -0.219 -0.3479 0.7183 0.6025 18 H(1) Bbb -0.0012 -0.638 -0.228 -0.213 0.1164 -0.6046 0.7880 Bcc 0.0024 1.294 0.462 0.432 0.9303 0.3442 0.1267 Baa -0.8811 63.755 22.749 21.266 -0.2828 0.9239 0.2577 19 O(17) Bbb -0.7946 57.495 20.516 19.178 -0.2211 -0.3243 0.9198 Bcc 1.6757 -121.251 -43.265 -40.445 0.9333 0.2031 0.2960 Baa -1.5152 109.641 39.123 36.572 -0.1515 0.9704 -0.1881 20 O(17) Bbb -1.4715 106.475 37.993 35.516 -0.3159 0.1327 0.9395 Bcc 2.9867 -216.116 -77.116 -72.089 0.9366 0.2017 0.2864 --------------------------------------------------------------------------------- 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 --- -9.6944 -0.0009 -0.0008 -0.0003 6.9357 10.0787 Low frequencies --- 47.5647 80.6384 95.8188 Diagonal vibrational polarizability: 54.7834632 29.0147139 35.8056457 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 -- 47.4078 80.5740 95.8046 Red. masses -- 4.8094 5.5008 4.1386 Frc consts -- 0.0064 0.0210 0.0224 IR Inten -- 3.8165 0.1940 3.1165 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.13 0.40 0.08 0.05 -0.20 0.05 0.03 0.03 2 6 -0.08 -0.11 0.24 0.13 -0.03 -0.04 -0.01 0.12 -0.07 3 1 -0.18 -0.23 0.17 0.35 -0.06 -0.02 -0.21 0.21 -0.05 4 1 -0.05 -0.07 0.25 0.04 -0.10 0.13 0.08 0.19 -0.25 5 6 0.00 0.02 0.12 0.02 0.00 -0.08 0.06 0.03 0.02 6 1 0.05 0.14 0.19 -0.08 0.03 -0.08 0.14 -0.04 0.00 7 6 0.02 0.03 0.06 0.03 -0.01 -0.20 0.02 0.03 0.18 8 1 0.00 0.04 0.05 0.11 0.11 -0.34 -0.04 -0.08 0.30 9 1 0.07 0.01 0.06 -0.05 -0.18 -0.30 0.04 0.19 0.25 10 6 0.01 0.04 0.00 0.03 -0.01 0.03 0.05 -0.05 0.05 11 1 0.01 0.13 -0.10 -0.07 -0.06 0.12 0.17 -0.10 0.08 12 6 0.04 0.09 0.11 0.00 -0.02 0.12 0.01 -0.13 -0.15 13 1 0.02 -0.01 0.22 0.09 0.00 0.08 -0.10 -0.04 -0.22 14 1 0.08 0.22 0.18 -0.13 -0.05 0.08 0.06 -0.23 -0.18 15 1 0.03 0.10 0.03 0.01 -0.02 0.26 0.03 -0.19 -0.19 16 8 0.02 -0.01 -0.03 0.02 0.00 0.04 0.06 0.04 -0.06 17 8 0.10 0.17 -0.17 -0.12 0.06 0.02 0.17 -0.01 -0.04 18 1 0.14 0.26 -0.12 -0.20 0.08 0.11 0.25 -0.02 -0.13 19 8 -0.01 -0.10 -0.06 0.27 0.07 0.13 -0.05 0.01 0.05 20 8 -0.10 -0.13 -0.23 -0.34 -0.07 -0.05 -0.29 -0.04 0.06 4 5 6 A A A Frequencies -- 132.4856 173.8614 202.5052 Red. masses -- 4.0369 3.9010 1.2059 Frc consts -- 0.0417 0.0695 0.0291 IR Inten -- 1.7892 9.2326 0.9075 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.01 -0.24 0.19 -0.07 -0.06 -0.19 0.37 -0.41 2 6 0.09 0.03 -0.15 0.20 -0.08 0.04 0.02 0.03 0.00 3 1 0.06 0.18 -0.08 0.35 -0.14 0.03 0.59 0.06 0.09 4 1 0.12 0.04 -0.26 0.17 -0.08 0.20 -0.30 -0.29 0.28 5 6 0.04 -0.13 0.00 0.06 -0.02 -0.03 -0.01 0.01 0.02 6 1 0.03 -0.26 -0.07 0.18 0.03 0.01 -0.04 0.00 0.01 7 6 0.04 -0.11 0.11 -0.05 -0.13 -0.04 -0.01 0.01 0.01 8 1 0.05 -0.19 0.19 -0.02 -0.08 -0.09 -0.01 0.02 0.00 9 1 0.07 0.00 0.17 -0.09 -0.16 -0.07 -0.02 0.01 0.01 10 6 0.01 -0.02 0.04 -0.08 -0.04 0.00 -0.02 0.00 0.01 11 1 -0.03 0.02 0.00 -0.18 0.00 -0.03 0.00 0.00 0.00 12 6 0.15 0.10 0.03 0.07 0.11 0.07 -0.04 -0.02 0.00 13 1 0.22 0.06 0.06 0.19 0.04 0.13 -0.10 -0.04 0.04 14 1 0.24 0.11 0.05 0.12 0.17 0.11 -0.01 0.02 0.02 15 1 0.10 0.23 -0.01 0.01 0.26 0.05 -0.03 -0.06 -0.06 16 8 0.03 -0.11 0.06 -0.03 0.21 -0.14 0.01 -0.04 0.02 17 8 -0.17 0.19 -0.14 0.05 -0.07 0.07 0.07 0.02 -0.04 18 1 -0.25 0.36 0.09 0.39 -0.07 -0.25 0.02 0.02 0.00 19 8 -0.12 -0.02 0.00 -0.18 -0.02 -0.02 -0.03 -0.01 0.00 20 8 -0.02 0.00 0.07 -0.08 0.00 0.06 0.01 0.00 0.00 7 8 9 A A A Frequencies -- 217.6088 248.5479 276.1996 Red. masses -- 1.0574 1.4935 1.7857 Frc consts -- 0.0295 0.0544 0.0803 IR Inten -- 0.1166 76.8665 26.4155 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.05 -0.04 -0.15 0.12 -0.07 0.22 -0.17 0.02 2 6 0.00 0.00 0.01 -0.07 -0.01 0.00 0.09 0.03 -0.02 3 1 0.06 0.01 0.02 0.06 -0.01 0.01 -0.07 0.09 -0.02 4 1 -0.05 -0.04 0.04 -0.18 -0.14 0.04 0.26 0.20 -0.11 5 6 0.00 0.00 0.01 0.00 -0.02 0.01 -0.02 -0.02 0.02 6 1 0.01 0.00 0.01 0.03 -0.01 0.01 -0.09 -0.03 0.00 7 6 -0.01 0.00 0.02 0.02 0.00 0.04 -0.01 0.00 -0.05 8 1 -0.01 -0.02 0.04 0.01 -0.03 0.07 0.00 0.04 -0.08 9 1 0.00 0.02 0.03 0.05 0.03 0.06 -0.01 -0.04 -0.07 10 6 -0.01 0.01 0.02 0.04 0.00 0.01 -0.04 0.02 -0.03 11 1 -0.02 0.01 0.01 0.05 -0.01 0.02 -0.04 0.03 -0.03 12 6 0.01 0.02 -0.02 0.05 0.00 -0.04 -0.12 -0.02 0.06 13 1 0.37 0.30 -0.38 -0.01 -0.02 -0.01 -0.10 -0.02 0.06 14 1 -0.32 -0.40 -0.25 0.14 0.02 -0.01 -0.26 0.01 0.04 15 1 0.00 0.13 0.51 0.05 0.00 -0.14 -0.08 -0.10 0.17 16 8 -0.01 0.01 0.00 -0.03 0.03 -0.02 0.03 -0.11 0.08 17 8 0.00 0.00 0.00 -0.12 -0.02 0.04 0.05 0.01 0.00 18 1 0.05 0.02 -0.02 0.72 0.37 -0.39 0.63 0.34 -0.26 19 8 -0.01 -0.01 0.01 0.06 0.01 0.02 -0.04 0.03 -0.03 20 8 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 0.04 -0.01 10 11 12 A A A Frequencies -- 322.3951 346.2591 404.1125 Red. masses -- 2.9198 3.1126 3.3203 Frc consts -- 0.1788 0.2199 0.3195 IR Inten -- 2.1272 2.2247 0.8183 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.20 -0.05 -0.18 0.11 0.11 -0.11 0.06 0.15 2 6 0.15 -0.12 0.02 -0.07 -0.06 0.00 -0.04 -0.04 -0.03 3 1 0.23 -0.17 0.00 -0.03 -0.19 -0.05 -0.12 -0.15 -0.09 4 1 0.20 -0.03 0.17 -0.20 -0.21 0.05 -0.11 -0.13 -0.07 5 6 0.01 -0.08 -0.02 0.11 0.03 -0.07 0.12 0.03 -0.08 6 1 0.10 -0.10 -0.02 0.11 0.06 -0.05 0.09 0.06 -0.07 7 6 0.02 0.02 0.17 0.11 0.06 0.01 0.06 0.02 -0.08 8 1 0.08 -0.18 0.36 0.07 -0.04 0.12 0.27 0.24 -0.34 9 1 0.10 0.24 0.29 0.12 0.20 0.08 -0.19 -0.25 -0.26 10 6 0.00 0.11 0.06 0.11 0.01 -0.10 -0.01 0.08 0.20 11 1 0.07 0.08 0.07 0.17 0.06 -0.17 0.00 0.06 0.22 12 6 -0.14 -0.03 -0.02 -0.05 -0.09 0.14 -0.05 0.00 -0.05 13 1 -0.33 0.02 -0.04 0.03 -0.14 0.19 -0.27 0.14 -0.17 14 1 -0.17 -0.04 -0.03 -0.40 0.02 0.13 0.10 -0.15 -0.09 15 1 -0.07 -0.22 -0.06 0.02 -0.26 0.42 -0.02 -0.09 -0.21 16 8 -0.03 0.01 -0.08 0.12 0.02 -0.03 0.16 -0.01 0.02 17 8 -0.08 -0.05 -0.04 -0.10 -0.01 0.03 -0.05 0.01 0.04 18 1 -0.19 -0.11 0.00 -0.07 0.04 0.05 0.03 0.11 0.05 19 8 0.03 0.08 0.05 -0.09 0.01 -0.15 -0.18 -0.03 0.13 20 8 0.02 0.07 -0.12 -0.06 0.04 0.10 0.03 -0.02 -0.10 13 14 15 A A A Frequencies -- 423.6093 490.3762 547.7062 Red. masses -- 3.4812 2.5641 4.6764 Frc consts -- 0.3680 0.3633 0.8265 IR Inten -- 9.3500 7.0996 5.2604 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.19 0.03 0.08 0.04 -0.12 -0.01 0.26 0.12 2 6 0.11 0.02 0.07 0.02 0.12 0.06 0.03 0.18 0.15 3 1 0.21 -0.17 -0.01 0.03 0.36 0.18 -0.02 0.33 0.21 4 1 0.23 0.24 0.37 0.09 0.19 -0.06 0.01 0.11 -0.03 5 6 -0.10 0.16 -0.10 -0.03 -0.03 0.15 0.17 0.06 0.12 6 1 -0.23 0.21 -0.09 0.03 0.02 0.17 0.32 0.17 0.19 7 6 -0.01 0.24 -0.01 0.09 -0.01 -0.02 -0.07 -0.07 0.02 8 1 0.00 0.16 0.07 0.20 0.27 -0.33 -0.29 -0.03 0.01 9 1 -0.13 0.34 0.01 0.08 -0.41 -0.22 0.00 -0.06 0.04 10 6 0.05 0.04 0.04 0.12 0.02 0.06 -0.16 -0.06 -0.08 11 1 0.17 0.06 -0.02 0.19 0.01 0.05 -0.28 -0.06 -0.05 12 6 0.07 0.03 -0.03 0.07 -0.10 0.05 -0.10 0.10 -0.04 13 1 0.09 0.08 -0.08 0.00 -0.08 0.04 0.00 0.05 -0.01 14 1 0.17 -0.04 -0.05 -0.04 -0.09 0.04 -0.04 0.12 -0.02 15 1 0.05 0.11 -0.08 0.11 -0.22 0.12 -0.15 0.23 -0.06 16 8 -0.02 -0.12 -0.03 -0.10 0.00 -0.07 0.21 -0.08 -0.10 17 8 -0.08 -0.09 -0.07 -0.06 -0.07 -0.07 -0.16 -0.14 -0.08 18 1 0.05 0.01 -0.10 -0.10 -0.12 -0.07 -0.11 0.01 0.01 19 8 -0.04 -0.10 0.01 -0.08 0.03 -0.02 0.08 0.00 0.01 20 8 -0.01 -0.10 0.11 0.00 0.04 -0.05 0.00 -0.01 0.02 16 17 18 A A A Frequencies -- 557.3652 822.5882 855.9742 Red. masses -- 3.5915 2.7241 2.0545 Frc consts -- 0.6574 1.0860 0.8869 IR Inten -- 4.0654 3.7566 1.0113 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 -0.10 0.04 -0.12 -0.09 -0.07 0.28 0.41 2 6 0.00 -0.02 -0.02 -0.01 -0.05 -0.05 0.03 0.13 0.07 3 1 -0.03 0.14 0.05 0.06 -0.09 -0.06 -0.08 -0.15 -0.07 4 1 0.00 -0.05 -0.17 0.02 0.01 0.04 -0.08 0.02 0.18 5 6 0.02 -0.11 0.08 -0.01 0.01 0.02 0.03 0.04 -0.11 6 1 0.07 -0.12 0.09 0.12 -0.08 0.00 -0.10 -0.07 -0.17 7 6 0.12 0.00 -0.01 -0.12 0.03 0.14 0.03 -0.16 -0.04 8 1 0.29 0.11 -0.15 0.01 0.36 -0.23 0.10 -0.34 0.14 9 1 0.26 -0.22 -0.09 -0.38 -0.41 -0.12 -0.05 0.10 0.07 10 6 0.03 0.19 -0.04 -0.04 -0.02 0.16 0.02 0.03 0.08 11 1 0.04 0.31 -0.18 0.09 0.17 -0.11 -0.20 0.18 -0.05 12 6 -0.16 0.16 -0.08 0.00 -0.02 0.06 0.02 0.01 0.05 13 1 -0.36 0.29 -0.18 -0.08 0.17 -0.13 -0.30 0.22 -0.13 14 1 -0.20 0.06 -0.14 0.28 -0.30 -0.02 0.08 -0.23 -0.05 15 1 -0.09 -0.03 -0.12 -0.03 0.07 -0.14 0.10 -0.24 -0.11 16 8 -0.05 0.05 -0.02 0.05 0.00 -0.01 -0.07 -0.02 0.04 17 8 0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.03 18 1 -0.03 -0.04 -0.01 0.00 0.03 0.03 0.02 -0.02 -0.04 19 8 0.06 -0.12 -0.04 0.09 0.02 -0.22 0.02 0.00 -0.07 20 8 -0.02 -0.14 0.17 -0.02 0.03 0.03 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 904.4063 921.9498 956.3860 Red. masses -- 1.5018 2.0741 1.8732 Frc consts -- 0.7237 1.0387 1.0095 IR Inten -- 4.6936 9.8289 4.7253 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.15 0.35 -0.13 0.28 0.18 0.06 -0.11 -0.01 2 6 0.04 0.05 -0.04 0.10 -0.06 -0.02 -0.05 0.07 0.03 3 1 -0.03 -0.36 -0.24 -0.19 0.07 0.01 0.10 -0.06 -0.01 4 1 -0.10 -0.07 0.17 -0.08 -0.38 -0.45 0.03 0.24 0.31 5 6 0.07 0.04 -0.02 0.12 -0.01 0.06 -0.05 -0.03 -0.05 6 1 0.08 -0.27 -0.16 -0.01 0.05 0.08 -0.05 -0.11 -0.09 7 6 -0.01 0.00 0.11 0.04 0.13 -0.06 0.17 0.00 0.00 8 1 0.02 0.27 -0.18 0.00 0.02 0.06 0.34 -0.07 0.04 9 1 -0.08 -0.34 -0.08 0.10 0.27 0.02 0.28 -0.04 0.00 10 6 0.02 -0.02 -0.04 -0.06 -0.04 0.05 -0.05 -0.10 0.05 11 1 0.19 -0.10 0.02 -0.02 -0.05 0.04 0.09 -0.17 0.11 12 6 -0.03 0.03 -0.06 -0.04 -0.04 0.04 -0.12 -0.01 0.00 13 1 0.14 -0.15 0.11 0.15 0.02 -0.06 0.24 -0.04 -0.02 14 1 -0.20 0.27 0.02 0.29 -0.18 0.04 0.21 -0.01 0.06 15 1 -0.04 0.09 0.12 -0.17 0.31 -0.12 -0.31 0.50 -0.07 16 8 -0.07 -0.01 0.05 -0.11 0.01 0.06 0.01 0.00 -0.03 17 8 0.00 -0.02 -0.04 0.00 -0.04 -0.06 0.00 0.03 0.03 18 1 0.01 -0.01 -0.03 -0.01 -0.04 -0.05 0.00 -0.01 0.00 19 8 0.01 0.00 0.03 0.00 0.00 -0.04 0.00 0.01 -0.04 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 22 23 24 A A A Frequencies -- 1020.1442 1021.3503 1077.9126 Red. masses -- 3.1267 2.1605 2.6354 Frc consts -- 1.9171 1.3278 1.8041 IR Inten -- 2.1564 7.0816 6.5672 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.28 -0.13 -0.01 -0.06 -0.23 0.08 -0.25 -0.21 2 6 -0.08 0.00 -0.07 -0.02 -0.05 0.03 -0.05 -0.06 -0.11 3 1 0.16 -0.25 -0.15 -0.02 0.25 0.17 0.14 -0.17 -0.14 4 1 0.03 0.22 0.31 0.05 -0.01 -0.19 0.05 0.10 0.07 5 6 -0.02 0.01 0.05 -0.02 0.03 -0.05 0.09 0.18 0.09 6 1 0.04 -0.13 -0.01 -0.13 0.30 0.07 0.09 0.27 0.14 7 6 0.05 0.01 0.00 0.00 -0.07 0.00 0.11 -0.04 0.00 8 1 -0.17 0.08 -0.04 0.19 -0.17 0.08 -0.36 0.05 -0.01 9 1 0.39 -0.09 0.02 -0.39 0.08 0.00 0.19 0.00 0.04 10 6 -0.06 0.03 -0.08 0.08 -0.07 0.11 0.05 -0.16 0.04 11 1 -0.27 0.09 -0.11 0.29 -0.16 0.17 -0.25 -0.18 0.12 12 6 0.03 -0.04 0.07 -0.05 0.08 -0.08 -0.02 0.12 0.02 13 1 -0.07 0.12 -0.10 0.01 -0.09 0.10 -0.37 0.25 -0.07 14 1 0.20 -0.28 -0.01 -0.28 0.34 0.00 -0.16 -0.01 -0.07 15 1 0.03 -0.06 -0.12 -0.04 0.07 0.14 0.06 -0.15 -0.05 16 8 0.07 0.17 0.18 0.02 0.09 0.12 -0.09 -0.07 -0.02 17 8 -0.01 -0.14 -0.17 0.00 -0.07 -0.10 0.00 0.03 0.03 18 1 0.02 0.12 0.02 0.02 0.06 0.00 -0.02 -0.08 -0.05 19 8 -0.01 0.00 0.04 0.01 0.01 -0.05 -0.01 0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 25 26 27 A A A Frequencies -- 1143.1038 1164.2732 1182.4359 Red. masses -- 2.2189 2.0766 2.3832 Frc consts -- 1.7083 1.6585 1.9632 IR Inten -- 20.7661 18.5142 24.2311 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 -0.21 0.02 -0.06 -0.01 0.10 -0.29 -0.14 2 6 -0.01 -0.06 0.00 -0.02 0.02 0.00 -0.11 0.01 -0.03 3 1 0.01 0.14 0.09 0.05 0.00 0.01 0.24 -0.08 -0.03 4 1 0.07 -0.01 -0.19 0.00 0.05 0.07 0.08 0.30 0.26 5 6 0.03 0.18 -0.08 0.04 -0.03 0.01 0.19 0.00 0.05 6 1 0.01 0.50 0.09 0.06 -0.10 -0.02 0.31 -0.07 0.04 7 6 0.04 -0.12 0.11 -0.10 -0.05 -0.04 -0.06 -0.03 -0.10 8 1 0.36 -0.04 -0.04 -0.35 -0.06 0.01 -0.12 -0.16 0.05 9 1 -0.06 -0.27 0.01 -0.20 0.07 0.00 -0.09 0.26 0.04 10 6 -0.04 0.10 -0.11 0.22 0.00 -0.07 -0.02 0.16 0.10 11 1 0.05 0.22 -0.28 0.51 -0.07 -0.05 0.02 0.14 0.12 12 6 -0.03 -0.08 0.03 -0.11 0.03 0.09 0.00 -0.09 -0.07 13 1 0.22 -0.06 -0.04 -0.01 0.28 -0.20 0.32 -0.29 0.12 14 1 0.24 -0.14 0.05 0.28 -0.19 0.04 0.04 0.18 0.06 15 1 -0.11 0.16 -0.08 -0.22 0.32 -0.24 -0.05 0.10 0.16 16 8 -0.05 -0.04 0.02 0.00 0.00 0.00 -0.07 -0.03 0.02 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.01 -0.02 -0.03 0.00 0.00 0.01 -0.01 -0.04 -0.03 19 8 0.00 -0.01 0.05 -0.02 -0.02 0.05 0.01 0.01 -0.05 20 8 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 -0.03 0.02 28 29 30 A A A Frequencies -- 1187.5596 1270.6727 1286.4654 Red. masses -- 2.2112 1.6948 4.2369 Frc consts -- 1.8374 1.6123 4.1314 IR Inten -- 9.7094 1.0706 9.6633 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.11 -0.22 0.07 -0.09 0.12 -0.05 0.06 -0.09 2 6 -0.08 -0.02 0.12 -0.01 0.04 -0.06 0.01 -0.03 0.04 3 1 0.13 0.39 0.34 0.07 -0.18 -0.15 -0.05 0.11 0.09 4 1 0.15 0.23 -0.01 -0.07 0.03 0.17 0.05 -0.02 -0.12 5 6 0.15 -0.07 -0.15 0.03 -0.06 0.10 -0.03 0.06 -0.06 6 1 0.15 -0.34 -0.28 -0.10 0.19 0.21 0.19 -0.14 -0.14 7 6 0.03 0.09 0.05 0.04 0.03 -0.02 -0.05 -0.02 -0.02 8 1 0.03 0.21 -0.09 0.45 -0.13 0.07 -0.24 0.05 -0.05 9 1 -0.29 0.02 -0.06 -0.61 0.21 -0.06 0.66 -0.11 0.07 10 6 -0.04 -0.08 -0.06 -0.05 -0.04 -0.04 0.00 0.06 0.08 11 1 -0.15 -0.02 -0.12 0.06 0.10 -0.25 -0.02 -0.11 0.28 12 6 0.03 0.03 0.03 0.02 0.01 0.00 0.01 0.00 -0.05 13 1 -0.17 0.11 -0.03 -0.06 0.02 0.00 0.02 -0.08 0.04 14 1 -0.07 -0.08 -0.05 -0.09 -0.02 -0.03 -0.05 0.13 0.01 15 1 0.08 -0.12 -0.06 0.04 -0.05 -0.05 0.01 0.00 0.11 16 8 -0.07 0.00 0.04 0.00 0.01 -0.01 0.00 -0.01 0.01 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.04 -0.05 -0.01 -0.01 0.00 0.01 0.02 0.02 19 8 0.00 -0.01 0.03 0.02 -0.10 0.04 0.06 -0.32 -0.01 20 8 0.00 0.02 -0.01 -0.02 0.11 -0.01 -0.06 0.29 -0.01 31 32 33 A A A Frequencies -- 1317.4786 1359.3575 1367.5180 Red. masses -- 1.2761 1.2555 1.2951 Frc consts -- 1.3050 1.3669 1.4270 IR Inten -- 3.3501 12.8795 0.2333 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.05 -0.02 0.00 0.01 0.07 -0.07 0.13 0.20 2 6 -0.01 0.02 0.00 0.00 0.01 -0.02 0.01 0.01 -0.04 3 1 0.03 -0.05 -0.03 0.01 0.03 0.00 -0.01 0.11 0.01 4 1 -0.03 0.00 0.00 -0.01 0.02 0.07 0.02 0.09 0.22 5 6 0.02 0.01 -0.01 0.01 -0.03 -0.01 -0.03 -0.09 -0.07 6 1 0.38 0.10 0.09 -0.14 0.18 0.07 0.55 0.48 0.30 7 6 -0.10 0.02 -0.03 0.02 -0.01 0.04 -0.02 0.04 0.01 8 1 0.46 -0.14 0.05 0.00 0.09 -0.05 -0.03 0.05 0.00 9 1 0.36 -0.04 0.02 -0.23 0.02 0.00 0.05 -0.05 -0.01 10 6 -0.07 -0.02 -0.02 -0.01 0.09 -0.08 0.07 -0.03 0.01 11 1 0.52 -0.25 0.12 -0.18 -0.53 0.70 -0.35 0.09 -0.04 12 6 0.03 0.05 0.04 0.00 0.01 0.04 -0.01 -0.02 -0.01 13 1 -0.12 0.08 0.02 0.07 0.04 -0.02 -0.01 0.02 -0.05 14 1 -0.03 -0.14 -0.05 0.10 -0.11 0.00 -0.02 0.10 0.03 15 1 0.11 -0.17 -0.05 0.04 -0.11 -0.07 -0.05 0.10 0.01 16 8 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.03 -0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 0.00 0.05 0.05 0.00 -0.03 -0.03 0.00 0.17 0.17 19 8 0.00 0.02 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1391.2540 1407.3163 1422.6766 Red. masses -- 1.2005 1.2242 1.3908 Frc consts -- 1.3690 1.4285 1.6585 IR Inten -- 24.6071 31.9213 7.7008 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.03 0.19 0.10 -0.12 -0.18 0.23 -0.25 -0.37 2 6 -0.01 0.01 -0.03 0.00 0.04 0.04 0.00 0.11 0.09 3 1 0.06 0.11 0.04 -0.02 -0.21 -0.09 -0.09 -0.43 -0.19 4 1 0.00 0.06 0.15 -0.07 -0.10 -0.16 -0.20 -0.25 -0.30 5 6 0.03 -0.08 -0.05 -0.01 0.00 0.01 0.01 -0.07 -0.06 6 1 -0.27 0.37 0.14 0.15 -0.04 0.01 0.05 0.26 0.10 7 6 0.01 0.00 0.01 -0.06 0.03 0.00 0.05 0.00 0.01 8 1 -0.31 0.09 -0.03 0.31 -0.08 0.06 -0.34 0.07 0.00 9 1 0.18 -0.07 0.01 0.05 -0.06 -0.02 -0.05 -0.05 -0.03 10 6 -0.05 0.00 0.03 0.07 -0.02 -0.01 -0.04 0.02 0.01 11 1 0.32 0.05 -0.12 -0.39 0.01 0.07 0.14 0.00 -0.01 12 6 0.01 0.01 -0.01 0.00 -0.03 0.00 0.02 -0.02 0.00 13 1 -0.04 -0.04 0.06 -0.01 0.08 -0.11 -0.08 0.02 -0.02 14 1 0.01 -0.05 -0.03 -0.05 0.13 0.06 -0.05 0.03 0.01 15 1 0.03 -0.04 0.05 -0.05 0.11 -0.04 -0.01 0.07 0.01 16 8 0.02 0.00 0.03 0.03 -0.01 0.04 -0.02 0.00 0.00 17 8 -0.01 0.03 0.00 -0.02 0.03 0.00 0.01 -0.01 0.00 18 1 -0.02 -0.44 -0.44 -0.01 -0.49 -0.49 0.00 0.15 0.16 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 37 38 39 A A A Frequencies -- 1425.0441 1431.7174 1479.3065 Red. masses -- 1.2997 1.4040 1.0843 Frc consts -- 1.5551 1.6956 1.3980 IR Inten -- 14.0192 37.1801 1.7655 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.04 0.09 -0.05 0.10 -0.06 0.06 -0.07 -0.10 2 6 0.00 -0.02 -0.02 0.03 -0.02 0.00 0.01 0.01 0.00 3 1 0.03 0.10 0.04 -0.20 0.07 0.01 -0.18 0.05 -0.01 4 1 0.03 0.05 0.06 -0.01 -0.05 0.09 -0.10 -0.09 0.14 5 6 0.01 0.01 0.01 -0.11 0.05 0.01 0.00 -0.01 0.00 6 1 -0.11 -0.02 -0.03 0.68 -0.22 0.00 -0.03 0.02 0.01 7 6 0.00 -0.01 0.00 0.11 -0.03 -0.02 -0.03 -0.07 0.02 8 1 0.00 -0.01 -0.01 -0.24 0.01 -0.01 0.18 0.40 -0.49 9 1 0.03 0.00 0.01 -0.35 0.15 -0.03 0.12 0.53 0.32 10 6 -0.04 0.03 -0.01 -0.06 0.03 -0.01 0.02 -0.01 0.00 11 1 0.13 -0.06 0.07 0.23 -0.05 0.01 -0.04 0.03 -0.03 12 6 0.10 -0.11 0.04 0.01 0.00 0.01 0.01 0.01 0.00 13 1 -0.35 0.29 -0.31 -0.01 -0.02 0.03 -0.06 -0.08 0.10 14 1 -0.45 0.35 0.13 -0.04 -0.06 -0.02 -0.08 -0.11 -0.07 15 1 -0.12 0.45 -0.19 0.01 0.01 -0.05 -0.04 0.12 -0.04 16 8 0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 18 1 0.00 0.04 0.04 -0.01 -0.24 -0.24 0.00 -0.01 -0.01 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.3106 1496.5551 1505.9425 Red. masses -- 1.0444 1.0557 1.0491 Frc consts -- 1.3740 1.3931 1.4018 IR Inten -- 5.1796 2.5642 5.3151 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.10 0.01 0.23 -0.39 0.49 0.07 -0.10 0.00 2 6 0.01 0.01 -0.01 -0.03 0.03 -0.02 0.01 0.01 -0.01 3 1 -0.09 0.10 0.03 0.49 0.21 0.15 -0.07 0.09 0.03 4 1 -0.10 -0.10 0.10 -0.22 -0.30 -0.26 -0.10 -0.09 0.08 5 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.01 0.00 -0.01 6 1 0.01 -0.02 -0.01 0.12 -0.06 -0.03 -0.02 0.01 -0.01 7 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.04 0.07 -0.09 -0.02 0.03 -0.03 -0.05 0.02 -0.01 9 1 0.00 0.11 0.05 -0.02 0.04 0.02 0.06 0.01 0.01 10 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.03 11 1 0.07 -0.02 -0.03 -0.04 0.00 0.01 0.00 0.06 -0.05 12 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.01 0.04 13 1 0.00 0.31 -0.36 -0.04 -0.04 0.05 0.59 0.11 -0.18 14 1 0.43 0.43 0.26 -0.01 -0.05 -0.03 -0.29 0.16 0.05 15 1 0.09 -0.27 0.38 -0.02 0.05 0.01 0.08 -0.33 -0.56 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 0.01 0.00 0.00 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1509.3393 3052.3647 3058.2239 Red. masses -- 1.0597 1.0740 1.0454 Frc consts -- 1.4223 5.8958 5.7604 IR Inten -- 11.1650 0.7811 7.9901 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.27 -0.11 -0.02 -0.01 0.00 0.34 0.22 0.00 2 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.00 -0.02 -0.04 3 1 -0.43 0.32 0.08 0.02 0.05 -0.11 -0.07 -0.27 0.54 4 1 -0.32 -0.29 0.45 0.01 -0.01 0.00 -0.31 0.26 -0.07 5 6 0.03 0.02 0.00 0.01 0.03 -0.05 0.00 -0.01 0.02 6 1 -0.08 -0.03 -0.05 -0.10 -0.32 0.64 0.04 0.12 -0.25 7 6 -0.01 0.03 0.00 -0.01 -0.04 0.03 -0.01 -0.03 0.01 8 1 -0.01 -0.16 0.18 0.02 0.19 0.19 0.03 0.16 0.17 9 1 0.01 -0.22 -0.11 0.11 0.25 -0.54 0.06 0.14 -0.30 10 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.00 0.02 0.00 0.01 0.00 -0.01 -0.03 -0.03 12 6 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 13 1 -0.12 -0.09 0.11 -0.01 -0.05 -0.05 -0.02 -0.09 -0.09 14 1 -0.01 -0.11 -0.06 -0.01 -0.03 0.07 -0.02 -0.05 0.11 15 1 -0.03 0.12 0.05 0.06 0.02 0.00 0.10 0.04 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.9192 3063.0236 3100.5782 Red. masses -- 1.0430 1.0554 1.0890 Frc consts -- 5.7577 5.8339 6.1682 IR Inten -- 13.4166 28.4517 1.4052 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.12 0.00 0.16 0.10 0.00 -0.04 -0.02 0.00 2 6 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 3 1 0.03 0.12 -0.24 -0.02 -0.08 0.16 -0.01 -0.03 0.06 4 1 0.19 -0.15 0.04 -0.16 0.12 -0.04 -0.01 0.01 0.00 5 6 0.00 -0.01 0.03 0.00 0.02 -0.03 0.00 0.00 0.01 6 1 0.05 0.16 -0.32 -0.06 -0.21 0.41 0.01 0.03 -0.05 7 6 0.00 -0.01 0.00 0.01 0.04 -0.01 0.00 0.01 0.04 8 1 0.01 0.10 0.10 -0.04 -0.25 -0.25 -0.04 -0.27 -0.26 9 1 0.02 0.06 -0.14 -0.08 -0.20 0.43 0.04 0.10 -0.21 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.05 11 1 0.00 0.01 0.01 0.00 0.01 0.01 0.13 0.66 0.55 12 6 -0.02 0.03 0.00 -0.02 0.02 0.00 0.01 0.01 0.01 13 1 -0.06 -0.36 -0.35 -0.04 -0.26 -0.25 -0.02 -0.09 -0.09 14 1 -0.07 -0.17 0.40 -0.05 -0.11 0.27 0.02 0.03 -0.07 15 1 0.40 0.15 -0.02 0.29 0.11 -0.01 -0.09 -0.04 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3118.0364 3137.8652 3142.2578 Red. masses -- 1.0989 1.1017 1.1014 Frc consts -- 6.2947 6.3913 6.4075 IR Inten -- 9.4209 17.8684 19.0820 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.31 -0.18 -0.02 -0.06 -0.04 0.00 2 6 0.00 0.00 0.00 -0.01 0.07 -0.06 0.01 0.00 0.00 3 1 0.00 0.01 -0.01 -0.09 -0.30 0.62 0.00 0.00 0.01 4 1 -0.04 0.03 -0.01 0.47 -0.37 0.09 -0.06 0.05 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.04 0.08 -0.02 -0.05 0.10 0.00 -0.01 0.01 7 6 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.08 0.54 0.52 0.00 0.02 0.02 0.02 0.09 0.09 9 1 -0.08 -0.19 0.38 0.00 -0.02 0.03 -0.02 -0.04 0.08 10 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 11 1 0.06 0.31 0.25 0.00 -0.02 -0.02 0.03 0.19 0.16 12 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.03 -0.08 13 1 -0.02 -0.14 -0.13 0.00 0.01 0.01 0.08 0.51 0.47 14 1 0.03 0.06 -0.13 0.00 0.00 -0.01 -0.10 -0.25 0.55 15 1 -0.08 -0.03 0.01 0.03 0.01 0.00 0.19 0.06 -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 -- 3147.5348 3149.3526 3829.3673 Red. masses -- 1.1032 1.1019 1.0685 Frc consts -- 6.4394 6.4393 9.2318 IR Inten -- 12.1868 15.9960 37.6765 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.06 0.00 0.65 0.42 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.05 -0.11 0.00 0.00 0.00 4 1 -0.08 0.07 -0.02 0.44 -0.37 0.10 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.01 0.05 0.04 0.01 0.07 0.06 0.00 0.00 0.00 12 6 -0.07 -0.05 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.14 0.15 0.01 0.07 0.06 0.00 0.00 0.00 14 1 0.08 0.20 -0.49 0.00 0.01 -0.02 0.00 0.00 0.00 15 1 0.75 0.27 -0.03 0.12 0.04 -0.01 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 -0.04 0.03 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.57 -0.56 0.60 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 -- 818.034151893.076362054.72734 X 0.99842 -0.05346 0.01744 Y 0.05214 0.99627 0.06877 Z -0.02105 -0.06775 0.99748 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10588 0.04575 0.04215 Rotational constants (GHZ): 2.20619 0.95334 0.87834 Zero-point vibrational energy 435736.1 (Joules/Mol) 104.14342 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.21 115.93 137.84 190.62 250.15 (Kelvin) 291.36 313.09 357.60 397.39 463.85 498.19 581.43 609.48 705.54 788.03 801.92 1183.52 1231.55 1301.24 1326.48 1376.02 1467.76 1469.49 1550.87 1644.67 1675.13 1701.26 1708.63 1828.21 1850.93 1895.56 1955.81 1967.55 2001.70 2024.81 2046.91 2050.32 2059.92 2128.39 2149.98 2153.21 2166.71 2171.60 4391.67 4400.10 4403.97 4407.00 4461.03 4486.15 4514.68 4521.00 4528.59 4531.21 5509.60 Zero-point correction= 0.165963 (Hartree/Particle) Thermal correction to Energy= 0.176982 Thermal correction to Enthalpy= 0.177926 Thermal correction to Gibbs Free Energy= 0.128482 Sum of electronic and zero-point Energies= -497.699669 Sum of electronic and thermal Energies= -497.688651 Sum of electronic and thermal Enthalpies= -497.687706 Sum of electronic and thermal Free Energies= -497.737151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.058 38.479 104.064 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.544 Vibrational 109.280 32.518 32.529 Vibration 1 0.595 1.979 4.923 Vibration 2 0.600 1.962 3.877 Vibration 3 0.603 1.952 3.538 Vibration 4 0.613 1.921 2.910 Vibration 5 0.627 1.875 2.393 Vibration 6 0.639 1.836 2.110 Vibration 7 0.646 1.814 1.979 Vibration 8 0.662 1.765 1.741 Vibration 9 0.678 1.717 1.557 Vibration 10 0.707 1.631 1.298 Vibration 11 0.724 1.583 1.183 Vibration 12 0.769 1.461 0.948 Vibration 13 0.786 1.419 0.880 Vibration 14 0.846 1.271 0.683 Vibration 15 0.903 1.145 0.549 Vibration 16 0.913 1.124 0.529 Q Log10(Q) Ln(Q) Total Bot 0.799227D-59 -59.097330 -136.076630 Total V=0 0.173874D+18 17.240235 39.697108 Vib (Bot) 0.101432D-72 -72.993826 -168.074496 Vib (Bot) 1 0.436160D+01 0.639646 1.472838 Vib (Bot) 2 0.255573D+01 0.407515 0.938337 Vib (Bot) 3 0.214385D+01 0.331195 0.762604 Vib (Bot) 4 0.153781D+01 0.186902 0.430357 Vib (Bot) 5 0.115764D+01 0.063575 0.146386 Vib (Bot) 6 0.983695D+00 -0.007139 -0.016439 Vib (Bot) 7 0.909894D+00 -0.041009 -0.094427 Vib (Bot) 8 0.785787D+00 -0.104695 -0.241070 Vib (Bot) 9 0.697485D+00 -0.156465 -0.360274 Vib (Bot) 10 0.582244D+00 -0.234895 -0.540865 Vib (Bot) 11 0.534126D+00 -0.272357 -0.627124 Vib (Bot) 12 0.439725D+00 -0.356819 -0.821607 Vib (Bot) 13 0.413362D+00 -0.383670 -0.883432 Vib (Bot) 14 0.338009D+00 -0.471072 -1.084683 Vib (Bot) 15 0.287157D+00 -0.541880 -1.247725 Vib (Bot) 16 0.279567D+00 -0.553514 -1.274513 Vib (V=0) 0.220668D+04 3.343739 7.699243 Vib (V=0) 1 0.489016D+01 0.689323 1.587226 Vib (V=0) 2 0.310418D+01 0.491947 1.132749 Vib (V=0) 3 0.270138D+01 0.431586 0.993765 Vib (V=0) 4 0.211705D+01 0.325731 0.750024 Vib (V=0) 5 0.176101D+01 0.245761 0.565886 Vib (V=0) 6 0.160347D+01 0.205062 0.472173 Vib (V=0) 7 0.153822D+01 0.187019 0.430628 Vib (V=0) 8 0.143138D+01 0.155754 0.358636 Vib (V=0) 9 0.135819D+01 0.132960 0.306151 Vib (V=0) 10 0.126747D+01 0.102937 0.237022 Vib (V=0) 11 0.123164D+01 0.090482 0.208343 Vib (V=0) 12 0.116585D+01 0.066643 0.153451 Vib (V=0) 13 0.114874D+01 0.060223 0.138669 Vib (V=0) 14 0.110353D+01 0.042785 0.098515 Vib (V=0) 15 0.107659D+01 0.032052 0.073801 Vib (V=0) 16 0.107285D+01 0.030539 0.070319 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.638548D+06 5.805193 13.366952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002087 -0.000000012 0.000000788 2 6 -0.000002794 -0.000004606 0.000000802 3 1 -0.000000618 -0.000003313 0.000003597 4 1 -0.000002240 0.000001694 -0.000000170 5 6 -0.000006841 -0.000001812 -0.000010745 6 1 -0.000000809 0.000000457 0.000000528 7 6 0.000001017 0.000010599 -0.000001574 8 1 0.000001697 -0.000004280 -0.000003271 9 1 -0.000003822 -0.000004709 0.000001049 10 6 0.000000134 -0.000013774 0.000011982 11 1 0.000002942 0.000003267 0.000004844 12 6 -0.000002004 0.000004788 -0.000004672 13 1 0.000000691 -0.000002943 -0.000001822 14 1 -0.000000739 -0.000000648 0.000002040 15 1 0.000003284 0.000000733 -0.000000605 16 8 -0.000007642 0.000008754 0.000013233 17 8 0.000010207 -0.000014381 -0.000008309 18 1 -0.000000362 0.000011160 0.000003494 19 8 -0.000005768 0.000051535 -0.000013996 20 8 0.000011580 -0.000042510 0.000002807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051535 RMS 0.000010436 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045097 RMS 0.000006269 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 --- 0.00160 0.00207 0.00293 0.00396 0.00438 Eigenvalues --- 0.00747 0.01132 0.03404 0.03679 0.03799 Eigenvalues --- 0.04119 0.04387 0.04431 0.04530 0.04616 Eigenvalues --- 0.05573 0.05618 0.06826 0.07027 0.07502 Eigenvalues --- 0.11112 0.12399 0.12542 0.13256 0.13468 Eigenvalues --- 0.14400 0.14569 0.17652 0.18064 0.18751 Eigenvalues --- 0.19290 0.19467 0.22707 0.24422 0.26942 Eigenvalues --- 0.28916 0.30319 0.30731 0.31784 0.33036 Eigenvalues --- 0.33492 0.34083 0.34211 0.34285 0.34452 Eigenvalues --- 0.34497 0.34549 0.34874 0.34962 0.35054 Eigenvalues --- 0.36215 0.43447 0.52574 0.53831 Angle between quadratic step and forces= 77.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014709 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 0.00000 0.00000 0.00001 0.00001 2.05661 R2 2.06083 0.00000 0.00000 0.00001 0.00001 2.06084 R3 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 R4 2.86474 0.00000 0.00000 0.00000 0.00000 2.86474 R5 2.06584 0.00000 0.00000 0.00000 0.00000 2.06583 R6 2.88294 0.00001 0.00000 0.00002 0.00002 2.88296 R7 2.69807 0.00000 0.00000 -0.00001 -0.00001 2.69806 R8 2.06077 0.00000 0.00000 0.00002 0.00002 2.06079 R9 2.06542 0.00000 0.00000 0.00001 0.00001 2.06544 R10 2.87166 0.00001 0.00000 0.00000 0.00000 2.87167 R11 2.05832 0.00001 0.00000 0.00002 0.00002 2.05833 R12 2.85973 0.00000 0.00000 -0.00001 -0.00001 2.85971 R13 2.76148 0.00002 0.00000 0.00008 0.00008 2.76156 R14 2.05957 0.00000 0.00000 0.00001 0.00001 2.05958 R15 2.05812 0.00000 0.00000 0.00001 0.00001 2.05813 R16 2.05694 0.00000 0.00000 0.00001 0.00001 2.05695 R17 2.69094 0.00000 0.00000 0.00004 0.00004 2.69099 R18 1.81876 0.00000 0.00000 0.00001 0.00001 1.81876 R19 2.45777 -0.00005 0.00000 -0.00010 -0.00010 2.45767 A1 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A2 1.88720 0.00000 0.00000 0.00000 0.00000 1.88719 A3 1.91722 0.00000 0.00000 -0.00001 -0.00001 1.91721 A4 1.89555 0.00000 0.00000 0.00001 0.00001 1.89556 A5 1.93460 0.00000 0.00000 0.00000 0.00000 1.93460 A6 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A7 1.91516 0.00000 0.00000 0.00001 0.00001 1.91517 A8 1.98831 0.00000 0.00000 -0.00001 -0.00001 1.98830 A9 1.82650 0.00000 0.00000 -0.00001 -0.00001 1.82649 A10 1.92298 0.00000 0.00000 0.00002 0.00002 1.92300 A11 1.89089 0.00000 0.00000 0.00002 0.00002 1.89091 A12 1.91571 0.00000 0.00000 -0.00002 -0.00002 1.91568 A13 1.89803 0.00000 0.00000 0.00001 0.00001 1.89804 A14 1.88827 -0.00001 0.00000 -0.00004 -0.00004 1.88823 A15 2.02484 0.00001 0.00000 0.00008 0.00008 2.02492 A16 1.87114 0.00000 0.00000 -0.00005 -0.00005 1.87110 A17 1.89627 -0.00001 0.00000 -0.00004 -0.00004 1.89624 A18 1.87966 0.00000 0.00000 0.00002 0.00002 1.87968 A19 1.95032 0.00000 0.00000 0.00004 0.00004 1.95037 A20 1.96637 0.00000 0.00000 0.00002 0.00002 1.96639 A21 1.91203 0.00000 0.00000 -0.00002 -0.00002 1.91201 A22 1.93816 0.00000 0.00000 -0.00002 -0.00002 1.93814 A23 1.84074 0.00000 0.00000 -0.00002 -0.00002 1.84073 A24 1.84892 0.00000 0.00000 -0.00001 -0.00001 1.84891 A25 1.93167 0.00000 0.00000 0.00004 0.00004 1.93171 A26 1.91205 0.00000 0.00000 -0.00002 -0.00002 1.91203 A27 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A28 1.88953 0.00000 0.00000 0.00000 0.00000 1.88953 A29 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A30 1.89526 0.00000 0.00000 -0.00001 -0.00001 1.89525 A31 1.89601 -0.00002 0.00000 -0.00005 -0.00005 1.89596 A32 1.76953 -0.00002 0.00000 -0.00009 -0.00009 1.76944 A33 1.96402 0.00001 0.00000 0.00003 0.00003 1.96405 D1 -1.01201 0.00000 0.00000 -0.00007 -0.00007 -1.01208 D2 1.15316 0.00000 0.00000 -0.00005 -0.00005 1.15311 D3 -3.03761 0.00000 0.00000 -0.00009 -0.00009 -3.03770 D4 -3.11644 0.00000 0.00000 -0.00007 -0.00007 -3.11651 D5 -0.95127 0.00000 0.00000 -0.00004 -0.00004 -0.95131 D6 1.14115 0.00000 0.00000 -0.00008 -0.00008 1.14106 D7 1.06663 0.00000 0.00000 -0.00008 -0.00008 1.06656 D8 -3.05138 0.00000 0.00000 -0.00006 -0.00006 -3.05143 D9 -0.95896 0.00000 0.00000 -0.00010 -0.00010 -0.95906 D10 3.00333 0.00000 0.00000 0.00016 0.00016 3.00349 D11 0.97650 0.00000 0.00000 0.00023 0.00023 0.97673 D12 -1.13694 0.00000 0.00000 0.00018 0.00018 -1.13677 D13 -1.11889 0.00000 0.00000 0.00018 0.00018 -1.11872 D14 3.13746 0.00000 0.00000 0.00025 0.00025 3.13770 D15 1.02401 0.00000 0.00000 0.00020 0.00020 1.02421 D16 0.96198 0.00000 0.00000 0.00020 0.00020 0.96218 D17 -1.06485 0.00000 0.00000 0.00027 0.00027 -1.06459 D18 3.10489 0.00000 0.00000 0.00022 0.00022 3.10510 D19 2.99020 0.00000 0.00000 -0.00008 -0.00008 2.99012 D20 0.94784 0.00000 0.00000 -0.00010 -0.00010 0.94774 D21 -1.15262 0.00000 0.00000 -0.00012 -0.00012 -1.15274 D22 0.93106 0.00000 0.00000 -0.00017 -0.00017 0.93089 D23 3.12747 0.00000 0.00000 -0.00015 -0.00015 3.12732 D24 -1.10239 0.00000 0.00000 -0.00016 -0.00016 -1.10255 D25 3.07489 0.00000 0.00000 -0.00013 -0.00013 3.07476 D26 -1.01188 0.00000 0.00000 -0.00011 -0.00011 -1.01199 D27 1.04144 0.00000 0.00000 -0.00012 -0.00012 1.04132 D28 -1.18698 0.00000 0.00000 -0.00019 -0.00019 -1.18717 D29 1.00943 0.00000 0.00000 -0.00017 -0.00017 1.00926 D30 3.06276 0.00000 0.00000 -0.00018 -0.00018 3.06258 D31 1.00678 0.00000 0.00000 -0.00027 -0.00027 1.00651 D32 -1.07550 0.00000 0.00000 -0.00028 -0.00028 -1.07577 D33 3.11597 0.00000 0.00000 -0.00025 -0.00025 3.11572 D34 -3.07344 0.00000 0.00000 -0.00022 -0.00022 -3.07366 D35 1.12746 0.00000 0.00000 -0.00022 -0.00022 1.12724 D36 -0.96426 0.00000 0.00000 -0.00019 -0.00019 -0.96445 D37 -1.08343 0.00000 0.00000 -0.00026 -0.00026 -1.08369 D38 3.11748 0.00000 0.00000 -0.00026 -0.00026 3.11722 D39 1.02576 0.00000 0.00000 -0.00023 -0.00023 1.02553 D40 1.56357 0.00000 0.00000 -0.00009 -0.00009 1.56349 D41 -0.53798 0.00000 0.00000 -0.00012 -0.00012 -0.53810 D42 -2.59416 0.00000 0.00000 -0.00008 -0.00008 -2.59424 D43 -1.81284 0.00000 0.00000 0.00023 0.00023 -1.81261 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-7.943443D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.516 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5256 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4278 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R9 R(7,9) 1.093 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5196 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0892 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5133 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4613 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.424 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3006 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.0451 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1284 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8487 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6068 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8444 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3069 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.7307 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.9216 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.651 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.1785 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.3402 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.7618 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7489 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.1898 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.0147 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.2085 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6484 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.6965 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.7453 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.6647 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.551 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0485 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.4669 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.9351 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6765 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5525 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8925 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2622 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.8001 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5904 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.6335 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3866 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5302 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.9842 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.0712 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -174.0423 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.559 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.5036 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 65.3829 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.1137 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.831 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -54.9445 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 172.0784 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 55.9492 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -65.1421 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -64.1079 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 179.763 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 58.6717 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 55.1175 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -61.0117 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 177.897 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 171.3259 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 54.3071 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -66.0404 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 53.346 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 179.191 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -63.162 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 176.1783 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -57.9767 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 59.6703 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -68.0088 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 57.8362 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 175.4831 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 57.6844 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -61.6214 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 178.5318 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.0953 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 64.599 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.2478 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.0759 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 178.6183 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.7715 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 89.586 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -30.824 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -148.6346 -DE/DX = 0.0 ! ! 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JOSH BILLINGS Job cpu time: 2 days 14 hours 1 minutes 39.7 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 17:51:41 2017.