Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204113/Gau-22739.inp" -scrdir="/scratch/8204113/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 22757. 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 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p092.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 0.23642 -2.70019 0.33194 6 -0.63229 -2.26554 -0.17307 1 -0.48115 -2.34366 -1.25575 1 -1.52028 -2.8458 0.09333 6 -0.82803 -0.80952 0.24687 1 -1.02514 -0.73925 1.32355 6 0.40585 0.05905 -0.12226 1 0.52878 0.0346 -1.21197 6 1.65925 -0.33877 0.57913 1 1.63713 -0.33572 1.66879 6 2.87855 -0.83477 -0.12352 1 2.9481 -0.43431 -1.14233 1 2.89054 -1.93614 -0.21195 1 3.79376 -0.56227 0.41759 8 -1.99382 -0.36091 -0.4519 8 -2.61496 0.72204 0.28849 1 -2.00449 1.4605 0.08221 8 0.01168 1.41774 0.23324 8 0.92217 2.33882 -0.42687 1 1.49586 2.59811 0.31807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.0937 estimate D2E/DX2 ! ! R4 R(2,5) 1.528 estimate D2E/DX2 ! ! R5 R(5,6) 1.0968 estimate D2E/DX2 ! ! R6 R(5,7) 1.5534 estimate D2E/DX2 ! ! R7 R(5,15) 1.4313 estimate D2E/DX2 ! ! R8 R(7,8) 1.0969 estimate D2E/DX2 ! ! R9 R(7,9) 1.4904 estimate D2E/DX2 ! ! R10 R(7,18) 1.4587 estimate D2E/DX2 ! ! R11 R(9,10) 1.0899 estimate D2E/DX2 ! ! R12 R(9,11) 1.4921 estimate D2E/DX2 ! ! R13 R(11,12) 1.0969 estimate D2E/DX2 ! ! R14 R(11,13) 1.105 estimate D2E/DX2 ! ! R15 R(11,14) 1.0976 estimate D2E/DX2 ! ! R16 R(15,16) 1.4515 estimate D2E/DX2 ! ! R17 R(16,17) 0.9801 estimate D2E/DX2 ! ! R18 R(18,19) 1.4537 estimate D2E/DX2 ! ! R19 R(19,20) 0.9753 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5395 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7383 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6826 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3472 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9221 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.5488 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.7242 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.4533 estimate D2E/DX2 ! ! A9 A(2,5,15) 105.5954 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.8873 estimate D2E/DX2 ! ! A11 A(6,5,15) 108.2274 estimate D2E/DX2 ! ! A12 A(7,5,15) 110.8359 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.217 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.0118 estimate D2E/DX2 ! ! A15 A(5,7,18) 104.3739 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.5513 estimate D2E/DX2 ! ! A17 A(8,7,18) 107.0473 estimate D2E/DX2 ! ! A18 A(9,7,18) 111.1732 estimate D2E/DX2 ! ! A19 A(7,9,10) 116.9172 estimate D2E/DX2 ! ! A20 A(7,9,11) 123.6657 estimate D2E/DX2 ! ! A21 A(10,9,11) 119.2299 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.5821 estimate D2E/DX2 ! ! A23 A(9,11,13) 112.2019 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.5123 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.791 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.3242 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.1335 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.4737 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.8506 estimate D2E/DX2 ! ! A30 A(7,18,19) 108.0752 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.9541 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.0771 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 60.5698 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -179.0016 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.3803 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.9728 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 60.4558 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 57.819 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.5341 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -59.1055 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 61.4165 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -63.3312 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 175.179 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -175.4576 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 59.7946 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -61.6952 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -55.8818 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 179.3704 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 57.8806 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 154.0265 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 35.4246 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -85.1416 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -57.6077 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 117.3708 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 179.443 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -5.5784 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 60.0372 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -124.9843 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -163.4336 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -48.843 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 73.2166 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 27.7147 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -92.0859 estimate D2E/DX2 ! ! D33 D(7,9,11,14) 149.0018 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -157.4164 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 82.783 estimate D2E/DX2 ! ! D36 D(10,9,11,14) -36.1292 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 75.5428 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -103.3723 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.236415 -2.700185 0.331937 2 6 0 -0.632292 -2.265537 -0.173072 3 1 0 -0.481149 -2.343657 -1.255750 4 1 0 -1.520283 -2.845799 0.093328 5 6 0 -0.828034 -0.809524 0.246869 6 1 0 -1.025140 -0.739246 1.323547 7 6 0 0.405851 0.059047 -0.122261 8 1 0 0.528775 0.034599 -1.211974 9 6 0 1.659245 -0.338774 0.579125 10 1 0 1.637132 -0.335721 1.668789 11 6 0 2.878552 -0.834771 -0.123522 12 1 0 2.948101 -0.434308 -1.142329 13 1 0 2.890539 -1.936138 -0.211945 14 1 0 3.793760 -0.562265 0.417585 15 8 0 -1.993817 -0.360908 -0.451901 16 8 0 -2.614958 0.722037 0.288493 17 1 0 -2.004487 1.460503 0.082205 18 8 0 0.011679 1.417735 0.233244 19 8 0 0.922166 2.338819 -0.426872 20 1 0 1.495857 2.598105 0.318066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094808 0.000000 3 H 1.778415 1.095965 0.000000 4 H 1.778799 1.093710 1.775375 0.000000 5 C 2.171379 1.527953 2.175260 2.156200 0.000000 6 H 2.533790 2.173422 3.085909 2.489211 1.096825 7 C 2.801493 2.546373 2.800813 3.492077 1.553430 8 H 3.154073 2.778132 2.584176 3.768175 2.163723 9 C 2.767997 3.086966 3.459423 4.078060 2.553146 10 H 3.056120 3.502417 4.131809 4.330339 2.885028 11 C 3.266206 3.791513 3.853086 4.841591 3.725132 12 H 3.828955 4.136674 3.926606 5.225762 4.041021 13 H 2.814951 3.538411 3.553010 4.513981 3.912487 14 H 4.151234 4.779116 4.924252 5.792989 4.631551 15 O 3.325741 2.357776 2.620235 2.587700 1.431288 16 O 4.454640 3.615191 4.041820 3.737092 2.353829 17 H 4.732371 3.978877 4.310721 4.333453 2.562065 18 O 4.125229 3.761155 4.075298 4.532572 2.380333 19 O 5.141751 4.866297 4.958015 5.754688 3.664586 20 H 5.445940 5.331533 5.550357 6.227656 4.125224 6 7 8 9 10 6 H 0.000000 7 C 2.185261 0.000000 8 H 3.072841 1.096897 0.000000 9 C 2.814332 1.490369 2.150676 0.000000 10 H 2.714722 2.209017 3.108760 1.089893 0.000000 11 C 4.164366 2.629289 2.731663 1.492124 2.236639 12 H 4.686169 2.783338 2.465332 2.152599 3.103344 13 H 4.372966 3.187865 3.234469 2.166437 2.769391 14 H 4.906515 3.486458 3.697545 2.152254 2.503573 15 O 2.057593 2.458339 2.664133 3.795835 4.204967 16 O 2.394620 3.119866 3.550638 4.413456 4.593946 17 H 2.709049 2.795642 3.182062 4.111844 4.359479 18 O 2.629890 1.458694 2.066182 2.432988 2.788816 19 O 4.041095 2.357272 2.465881 2.953781 3.472195 20 H 4.301666 2.798002 3.138126 2.952983 3.232916 11 12 13 14 15 11 C 0.000000 12 H 1.096894 0.000000 13 H 1.104976 1.767603 0.000000 14 H 1.097571 1.779001 1.760580 0.000000 15 O 4.906359 4.990454 5.137690 5.855988 0.000000 16 O 5.724689 5.859352 6.134071 6.537413 1.451471 17 H 5.399507 5.442235 5.965314 6.150101 1.898136 18 O 3.663335 3.734279 4.442352 4.272999 2.766769 19 O 3.740473 3.508066 4.711257 4.168387 3.973929 20 H 3.727128 3.665692 4.773406 3.908734 4.639659 16 17 18 19 20 16 O 0.000000 17 H 0.980082 0.000000 18 O 2.717769 2.022268 0.000000 19 O 3.954362 3.097724 1.453663 0.000000 20 H 4.518773 3.688113 1.898223 0.975337 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 0.236415 -2.700185 0.331937 2 6 0 -0.632292 -2.265537 -0.173072 3 1 0 -0.481149 -2.343657 -1.255750 4 1 0 -1.520283 -2.845799 0.093328 5 6 0 -0.828034 -0.809524 0.246869 6 1 0 -1.025140 -0.739246 1.323547 7 6 0 0.405851 0.059047 -0.122261 8 1 0 0.528775 0.034599 -1.211974 9 6 0 1.659245 -0.338774 0.579125 10 1 0 1.637132 -0.335721 1.668789 11 6 0 2.878552 -0.834770 -0.123522 12 1 0 2.948101 -0.434307 -1.142329 13 1 0 2.890539 -1.936137 -0.211945 14 1 0 3.793760 -0.562264 0.417585 15 8 0 -1.993817 -0.360908 -0.451901 16 8 0 -2.614958 0.722037 0.288493 17 1 0 -2.004487 1.460503 0.082205 18 8 0 0.011679 1.417735 0.233244 19 8 0 0.922165 2.338819 -0.426872 20 1 0 1.495856 2.598105 0.318066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8929051 1.2587266 0.8125227 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 498.1532075623 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 = 498.1418930384 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-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) = -497.834748364 A.U. after 16 cycles NFock= 16 Conv=0.81D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -- -19.32978 -19.32330 -19.30833 -19.29538 -10.35779 Alpha occ. eigenvalues -- -10.35629 -10.31714 -10.30011 -10.29230 -1.23498 Alpha occ. eigenvalues -- -1.21211 -1.03270 -1.00699 -0.90253 -0.85314 Alpha occ. eigenvalues -- -0.79216 -0.72020 -0.68249 -0.63948 -0.62143 Alpha occ. eigenvalues -- -0.58592 -0.57678 -0.54309 -0.53250 -0.51883 Alpha occ. eigenvalues -- -0.51557 -0.50957 -0.49215 -0.47748 -0.46376 Alpha occ. eigenvalues -- -0.45353 -0.44137 -0.40318 -0.38926 -0.37329 Alpha occ. eigenvalues -- -0.35706 -0.29708 Alpha virt. eigenvalues -- 0.02325 0.03302 0.03556 0.04143 0.05200 Alpha virt. eigenvalues -- 0.05460 0.05592 0.05911 0.06591 0.07608 Alpha virt. eigenvalues -- 0.07938 0.08312 0.09888 0.10215 0.10754 Alpha virt. eigenvalues -- 0.11167 0.11397 0.11873 0.12028 0.12764 Alpha virt. eigenvalues -- 0.13231 0.13800 0.14196 0.14486 0.14868 Alpha virt. eigenvalues -- 0.15030 0.15716 0.16079 0.16157 0.17187 Alpha virt. eigenvalues -- 0.17653 0.18182 0.18552 0.19528 0.20547 Alpha virt. eigenvalues -- 0.21051 0.21744 0.22132 0.22540 0.23011 Alpha virt. eigenvalues -- 0.23275 0.23520 0.24254 0.24997 0.25267 Alpha virt. eigenvalues -- 0.25669 0.26076 0.26476 0.26669 0.27665 Alpha virt. eigenvalues -- 0.28352 0.28724 0.29602 0.29978 0.30257 Alpha virt. eigenvalues -- 0.30499 0.31093 0.31695 0.32324 0.32945 Alpha virt. eigenvalues -- 0.33344 0.33460 0.34242 0.34343 0.35318 Alpha virt. eigenvalues -- 0.35715 0.36075 0.36756 0.37668 0.37958 Alpha virt. eigenvalues -- 0.38422 0.38484 0.39130 0.39580 0.40190 Alpha virt. eigenvalues -- 0.40471 0.40958 0.41603 0.41883 0.42149 Alpha virt. eigenvalues -- 0.42616 0.43064 0.43788 0.44012 0.44781 Alpha virt. eigenvalues -- 0.44928 0.45441 0.45939 0.46317 0.46754 Alpha virt. eigenvalues -- 0.47306 0.47863 0.48045 0.48921 0.49609 Alpha virt. eigenvalues -- 0.50119 0.50490 0.51215 0.51544 0.52298 Alpha virt. eigenvalues -- 0.52548 0.52929 0.53268 0.54130 0.54488 Alpha virt. eigenvalues -- 0.55398 0.56365 0.56718 0.57055 0.57191 Alpha virt. eigenvalues -- 0.58353 0.59645 0.60097 0.60400 0.60610 Alpha virt. eigenvalues -- 0.61285 0.62428 0.62964 0.63877 0.64183 Alpha virt. eigenvalues -- 0.64735 0.65460 0.65885 0.67616 0.69286 Alpha virt. eigenvalues -- 0.69785 0.70657 0.71651 0.72119 0.72787 Alpha virt. eigenvalues -- 0.73173 0.73890 0.74551 0.75065 0.75324 Alpha virt. eigenvalues -- 0.77118 0.77290 0.78269 0.78878 0.78955 Alpha virt. eigenvalues -- 0.79763 0.80716 0.81363 0.81609 0.82351 Alpha virt. eigenvalues -- 0.83603 0.83821 0.84500 0.84822 0.85553 Alpha virt. eigenvalues -- 0.86255 0.86568 0.87256 0.87659 0.88974 Alpha virt. eigenvalues -- 0.89675 0.89760 0.90772 0.91052 0.91923 Alpha virt. eigenvalues -- 0.92356 0.93239 0.93421 0.94136 0.94632 Alpha virt. eigenvalues -- 0.95692 0.96274 0.96922 0.97293 0.98151 Alpha virt. eigenvalues -- 0.98593 0.99357 0.99690 1.00295 1.00680 Alpha virt. eigenvalues -- 1.01077 1.01605 1.02298 1.03106 1.03873 Alpha virt. eigenvalues -- 1.04216 1.05313 1.06132 1.06837 1.06983 Alpha virt. eigenvalues -- 1.08039 1.08491 1.09348 1.09518 1.10441 Alpha virt. eigenvalues -- 1.10785 1.10947 1.11691 1.12995 1.13626 Alpha virt. eigenvalues -- 1.13903 1.15281 1.15495 1.15959 1.16412 Alpha virt. eigenvalues -- 1.17106 1.18335 1.20111 1.20294 1.21445 Alpha virt. eigenvalues -- 1.22080 1.22703 1.23544 1.23979 1.25416 Alpha virt. eigenvalues -- 1.25851 1.26565 1.27327 1.27601 1.28048 Alpha virt. eigenvalues -- 1.28469 1.30060 1.30605 1.31230 1.32448 Alpha virt. eigenvalues -- 1.33820 1.34226 1.35223 1.35487 1.36050 Alpha virt. eigenvalues -- 1.36773 1.37142 1.38659 1.38863 1.39523 Alpha virt. eigenvalues -- 1.40813 1.41929 1.42239 1.43551 1.44767 Alpha virt. eigenvalues -- 1.45312 1.46565 1.46969 1.47124 1.48304 Alpha virt. eigenvalues -- 1.48553 1.49210 1.50019 1.51742 1.52318 Alpha virt. eigenvalues -- 1.53004 1.53578 1.54465 1.54708 1.55329 Alpha virt. eigenvalues -- 1.55889 1.56683 1.57752 1.57999 1.58730 Alpha virt. eigenvalues -- 1.59963 1.60294 1.61223 1.62158 1.62356 Alpha virt. eigenvalues -- 1.62919 1.63676 1.64686 1.65942 1.66513 Alpha virt. eigenvalues -- 1.66810 1.67330 1.68795 1.69269 1.70397 Alpha virt. eigenvalues -- 1.71288 1.72164 1.72558 1.73265 1.74163 Alpha virt. eigenvalues -- 1.75897 1.76587 1.77183 1.78254 1.79143 Alpha virt. eigenvalues -- 1.80262 1.81320 1.81937 1.82850 1.83390 Alpha virt. eigenvalues -- 1.84260 1.85377 1.86611 1.86841 1.87900 Alpha virt. eigenvalues -- 1.88364 1.89846 1.91063 1.92185 1.92784 Alpha virt. eigenvalues -- 1.93940 1.94757 1.96086 1.96609 1.97687 Alpha virt. eigenvalues -- 1.98669 1.99971 2.00964 2.02396 2.03251 Alpha virt. eigenvalues -- 2.05144 2.06293 2.07888 2.07898 2.08365 Alpha virt. eigenvalues -- 2.09194 2.11035 2.11638 2.12397 2.12869 Alpha virt. eigenvalues -- 2.15321 2.15644 2.16958 2.18021 2.18416 Alpha virt. eigenvalues -- 2.19666 2.21836 2.22366 2.23526 2.24589 Alpha virt. eigenvalues -- 2.24981 2.25748 2.28376 2.28672 2.30225 Alpha virt. eigenvalues -- 2.31119 2.32925 2.33927 2.35259 2.36178 Alpha virt. eigenvalues -- 2.36895 2.38541 2.40799 2.41697 2.42681 Alpha virt. eigenvalues -- 2.44110 2.45485 2.49689 2.49846 2.50664 Alpha virt. eigenvalues -- 2.51619 2.52776 2.54590 2.56481 2.57318 Alpha virt. eigenvalues -- 2.57875 2.59857 2.61034 2.62978 2.64020 Alpha virt. eigenvalues -- 2.68080 2.68912 2.70182 2.71188 2.73991 Alpha virt. eigenvalues -- 2.75787 2.76247 2.78128 2.79229 2.81401 Alpha virt. eigenvalues -- 2.83226 2.83681 2.86662 2.87073 2.88469 Alpha virt. eigenvalues -- 2.92784 2.93552 2.96720 2.98375 3.00373 Alpha virt. eigenvalues -- 3.01489 3.02624 3.03565 3.06060 3.06790 Alpha virt. eigenvalues -- 3.10305 3.12639 3.15231 3.15857 3.17404 Alpha virt. eigenvalues -- 3.18380 3.19601 3.22993 3.23579 3.26010 Alpha virt. eigenvalues -- 3.26646 3.27632 3.28508 3.29230 3.30988 Alpha virt. eigenvalues -- 3.31835 3.33349 3.35576 3.36719 3.39313 Alpha virt. eigenvalues -- 3.40611 3.41824 3.42918 3.43605 3.44826 Alpha virt. eigenvalues -- 3.46414 3.46958 3.48618 3.50124 3.50789 Alpha virt. eigenvalues -- 3.51992 3.52905 3.55033 3.55840 3.56719 Alpha virt. eigenvalues -- 3.59094 3.60196 3.61931 3.63691 3.65258 Alpha virt. eigenvalues -- 3.66685 3.67008 3.67960 3.68805 3.71674 Alpha virt. eigenvalues -- 3.72325 3.73368 3.73786 3.75111 3.75771 Alpha virt. eigenvalues -- 3.76886 3.80199 3.80337 3.81706 3.82525 Alpha virt. eigenvalues -- 3.85276 3.87330 3.87754 3.88848 3.91189 Alpha virt. eigenvalues -- 3.92714 3.93452 3.94964 3.96471 3.97127 Alpha virt. eigenvalues -- 3.97876 4.00580 4.01794 4.03048 4.03523 Alpha virt. eigenvalues -- 4.05083 4.05686 4.06216 4.08368 4.09705 Alpha virt. eigenvalues -- 4.11372 4.11840 4.12896 4.14246 4.14507 Alpha virt. eigenvalues -- 4.16514 4.17258 4.19648 4.20729 4.21292 Alpha virt. eigenvalues -- 4.22405 4.25013 4.26784 4.27709 4.28531 Alpha virt. eigenvalues -- 4.31264 4.33306 4.34438 4.35321 4.36065 Alpha virt. eigenvalues -- 4.37861 4.40645 4.41640 4.43225 4.43575 Alpha virt. eigenvalues -- 4.45451 4.47519 4.48471 4.50507 4.51153 Alpha virt. eigenvalues -- 4.52307 4.53589 4.55148 4.57180 4.58381 Alpha virt. eigenvalues -- 4.59285 4.61475 4.62968 4.64668 4.65941 Alpha virt. eigenvalues -- 4.68474 4.69522 4.70734 4.71226 4.72461 Alpha virt. eigenvalues -- 4.75220 4.77587 4.80506 4.82162 4.83482 Alpha virt. eigenvalues -- 4.83700 4.86307 4.86746 4.89313 4.90706 Alpha virt. eigenvalues -- 4.91525 4.92963 4.94889 4.96691 4.98635 Alpha virt. eigenvalues -- 4.99128 5.00328 5.02318 5.04932 5.06951 Alpha virt. eigenvalues -- 5.08513 5.10094 5.11403 5.12480 5.13521 Alpha virt. eigenvalues -- 5.14762 5.15892 5.16879 5.18429 5.18945 Alpha virt. eigenvalues -- 5.20959 5.22059 5.22362 5.23716 5.24292 Alpha virt. eigenvalues -- 5.26264 5.29052 5.31905 5.33647 5.38866 Alpha virt. eigenvalues -- 5.40605 5.42594 5.46541 5.47557 5.49936 Alpha virt. eigenvalues -- 5.52272 5.55343 5.57425 5.60353 5.62576 Alpha virt. eigenvalues -- 5.65607 5.70323 5.74414 5.79583 5.81911 Alpha virt. eigenvalues -- 5.88240 5.89531 5.90032 5.91659 5.95187 Alpha virt. eigenvalues -- 5.98309 6.02080 6.06506 6.08840 6.11365 Alpha virt. eigenvalues -- 6.14767 6.29319 6.31736 6.32445 6.35531 Alpha virt. eigenvalues -- 6.38422 6.39514 6.45384 6.47398 6.49115 Alpha virt. eigenvalues -- 6.50992 6.51693 6.54946 6.55853 6.57410 Alpha virt. eigenvalues -- 6.61244 6.63905 6.68242 6.68512 6.71173 Alpha virt. eigenvalues -- 6.73261 6.75812 6.77491 6.79318 6.85506 Alpha virt. eigenvalues -- 6.88254 6.88991 6.90480 6.92730 6.95206 Alpha virt. eigenvalues -- 6.97215 6.99319 7.00764 7.03482 7.03847 Alpha virt. eigenvalues -- 7.09341 7.09885 7.11899 7.16476 7.17490 Alpha virt. eigenvalues -- 7.27288 7.29257 7.31439 7.36175 7.40844 Alpha virt. eigenvalues -- 7.45820 7.55342 7.66329 7.68943 7.73617 Alpha virt. eigenvalues -- 7.76789 7.82405 8.14605 8.15845 8.31084 Alpha virt. eigenvalues -- 8.34059 14.63973 14.87618 15.40459 15.45419 Alpha virt. eigenvalues -- 16.05982 16.97977 17.34369 18.08881 19.01865 Beta occ. eigenvalues -- -19.32838 -19.32326 -19.30804 -19.29539 -10.35862 Beta occ. eigenvalues -- -10.35560 -10.30615 -10.30083 -10.29223 -1.23312 Beta occ. eigenvalues -- -1.21159 -1.03041 -1.00622 -0.88613 -0.84852 Beta occ. eigenvalues -- -0.78921 -0.71054 -0.67225 -0.63666 -0.61944 Beta occ. eigenvalues -- -0.57965 -0.57371 -0.53970 -0.52903 -0.51545 Beta occ. eigenvalues -- -0.50918 -0.50101 -0.48898 -0.47593 -0.45968 Beta occ. eigenvalues -- -0.45096 -0.44057 -0.40214 -0.38516 -0.37033 Beta occ. eigenvalues -- -0.35419 Beta virt. eigenvalues -- -0.00981 0.02564 0.03556 0.03742 0.04254 Beta virt. eigenvalues -- 0.05290 0.05622 0.05827 0.06063 0.06722 Beta virt. eigenvalues -- 0.07750 0.08074 0.08510 0.10026 0.10270 Beta virt. eigenvalues -- 0.10922 0.11380 0.11569 0.12000 0.12184 Beta virt. eigenvalues -- 0.12863 0.13312 0.13914 0.14365 0.14644 Beta virt. eigenvalues -- 0.14964 0.15117 0.15788 0.16172 0.16250 Beta virt. eigenvalues -- 0.17384 0.17737 0.18317 0.18739 0.19599 Beta virt. eigenvalues -- 0.20644 0.21136 0.21986 0.22216 0.22685 Beta virt. eigenvalues -- 0.23244 0.23414 0.23658 0.24403 0.25141 Beta virt. eigenvalues -- 0.25336 0.25953 0.26443 0.26733 0.26877 Beta virt. eigenvalues -- 0.27739 0.28543 0.28810 0.29653 0.30161 Beta virt. eigenvalues -- 0.30415 0.30728 0.31243 0.31809 0.32503 Beta virt. eigenvalues -- 0.33205 0.33518 0.33786 0.34411 0.34495 Beta virt. eigenvalues -- 0.35436 0.35780 0.36229 0.36958 0.37744 Beta virt. eigenvalues -- 0.38073 0.38526 0.38607 0.39174 0.39728 Beta virt. eigenvalues -- 0.40426 0.40653 0.41240 0.41895 0.42001 Beta virt. eigenvalues -- 0.42190 0.42709 0.43167 0.43866 0.44316 Beta virt. eigenvalues -- 0.44906 0.44950 0.45522 0.45973 0.46551 Beta virt. eigenvalues -- 0.46924 0.47364 0.48042 0.48182 0.48992 Beta virt. eigenvalues -- 0.49638 0.50239 0.50542 0.51264 0.51604 Beta virt. eigenvalues -- 0.52414 0.52668 0.53067 0.53371 0.54286 Beta virt. eigenvalues -- 0.54554 0.55525 0.56466 0.56809 0.57176 Beta virt. eigenvalues -- 0.57333 0.58437 0.59986 0.60289 0.60489 Beta virt. eigenvalues -- 0.60692 0.61431 0.62485 0.62936 0.63909 Beta virt. eigenvalues -- 0.64173 0.64772 0.65463 0.65860 0.67641 Beta virt. eigenvalues -- 0.69440 0.70078 0.70698 0.71719 0.72134 Beta virt. eigenvalues -- 0.72782 0.73353 0.73967 0.74760 0.75142 Beta virt. eigenvalues -- 0.75336 0.77198 0.77435 0.78293 0.78935 Beta virt. eigenvalues -- 0.79004 0.79780 0.80786 0.81410 0.81656 Beta virt. eigenvalues -- 0.82466 0.83708 0.83899 0.84631 0.84958 Beta virt. eigenvalues -- 0.85497 0.86287 0.86691 0.87294 0.87820 Beta virt. eigenvalues -- 0.89003 0.89701 0.89863 0.90920 0.91076 Beta virt. eigenvalues -- 0.92022 0.92399 0.93311 0.93476 0.94112 Beta virt. eigenvalues -- 0.94729 0.95777 0.96262 0.96950 0.97448 Beta virt. eigenvalues -- 0.98237 0.98646 0.99398 0.99748 1.00457 Beta virt. eigenvalues -- 1.00722 1.01083 1.01702 1.02372 1.03120 Beta virt. eigenvalues -- 1.03853 1.04218 1.05337 1.06144 1.06853 Beta virt. eigenvalues -- 1.06986 1.08055 1.08631 1.09330 1.09625 Beta virt. eigenvalues -- 1.10572 1.10915 1.11060 1.11762 1.13074 Beta virt. eigenvalues -- 1.13747 1.14040 1.15392 1.15512 1.16124 Beta virt. eigenvalues -- 1.16455 1.17209 1.18354 1.20160 1.20296 Beta virt. eigenvalues -- 1.21592 1.22274 1.22746 1.23553 1.23903 Beta virt. eigenvalues -- 1.25413 1.25866 1.26591 1.27365 1.27669 Beta virt. eigenvalues -- 1.28137 1.28492 1.30097 1.30602 1.31246 Beta virt. eigenvalues -- 1.32591 1.33922 1.34272 1.35219 1.35540 Beta virt. eigenvalues -- 1.36152 1.36915 1.37210 1.38765 1.38983 Beta virt. eigenvalues -- 1.39631 1.40830 1.41957 1.42311 1.43570 Beta virt. eigenvalues -- 1.44838 1.45374 1.46735 1.47016 1.47292 Beta virt. eigenvalues -- 1.48468 1.48685 1.49180 1.50177 1.51766 Beta virt. eigenvalues -- 1.52415 1.53101 1.53689 1.54612 1.55153 Beta virt. eigenvalues -- 1.55397 1.56057 1.56751 1.57793 1.58049 Beta virt. eigenvalues -- 1.58944 1.60116 1.60381 1.61432 1.62179 Beta virt. eigenvalues -- 1.62486 1.63038 1.63807 1.64764 1.66041 Beta virt. eigenvalues -- 1.66622 1.66964 1.67520 1.68844 1.69445 Beta virt. eigenvalues -- 1.70582 1.71536 1.72307 1.72745 1.73329 Beta virt. eigenvalues -- 1.74311 1.75991 1.76661 1.77287 1.78471 Beta virt. eigenvalues -- 1.79233 1.80405 1.81538 1.82168 1.83066 Beta virt. eigenvalues -- 1.83515 1.84314 1.85573 1.86934 1.87019 Beta virt. eigenvalues -- 1.87972 1.88598 1.89904 1.91312 1.92358 Beta virt. eigenvalues -- 1.92951 1.94049 1.94902 1.96264 1.96817 Beta virt. eigenvalues -- 1.97980 1.98913 2.00061 2.01248 2.02671 Beta virt. eigenvalues -- 2.03650 2.05338 2.06397 2.07963 2.08081 Beta virt. eigenvalues -- 2.08472 2.09276 2.11191 2.11798 2.12491 Beta virt. eigenvalues -- 2.12964 2.15491 2.15854 2.17193 2.18253 Beta virt. eigenvalues -- 2.18674 2.19772 2.21933 2.22592 2.23765 Beta virt. eigenvalues -- 2.24712 2.25007 2.25914 2.28439 2.28858 Beta virt. eigenvalues -- 2.30388 2.31220 2.33046 2.34065 2.35322 Beta virt. eigenvalues -- 2.36256 2.37134 2.38609 2.40847 2.41875 Beta virt. eigenvalues -- 2.42798 2.44157 2.45649 2.49737 2.50095 Beta virt. eigenvalues -- 2.50852 2.51746 2.52810 2.54713 2.56597 Beta virt. eigenvalues -- 2.57547 2.57989 2.59984 2.61106 2.63102 Beta virt. eigenvalues -- 2.64135 2.68156 2.69126 2.70356 2.71268 Beta virt. eigenvalues -- 2.74131 2.75851 2.76408 2.78337 2.79332 Beta virt. eigenvalues -- 2.81703 2.83672 2.83800 2.86740 2.87343 Beta virt. eigenvalues -- 2.88762 2.92958 2.93681 2.96943 2.98612 Beta virt. eigenvalues -- 3.00792 3.01643 3.02977 3.03704 3.06387 Beta virt. eigenvalues -- 3.06965 3.10636 3.13133 3.15393 3.16531 Beta virt. eigenvalues -- 3.18138 3.18674 3.19924 3.23471 3.23809 Beta virt. eigenvalues -- 3.26789 3.27244 3.28196 3.28833 3.29693 Beta virt. eigenvalues -- 3.31484 3.32316 3.33573 3.35889 3.37044 Beta virt. eigenvalues -- 3.40301 3.41084 3.42449 3.43341 3.44553 Beta virt. eigenvalues -- 3.45353 3.46743 3.47821 3.48946 3.50639 Beta virt. eigenvalues -- 3.51090 3.52392 3.53286 3.55589 3.56295 Beta virt. eigenvalues -- 3.57409 3.59597 3.60534 3.62435 3.63985 Beta virt. eigenvalues -- 3.66114 3.67140 3.67962 3.68173 3.69657 Beta virt. eigenvalues -- 3.72032 3.72845 3.73691 3.74398 3.75540 Beta virt. eigenvalues -- 3.76164 3.77525 3.80756 3.80954 3.82093 Beta virt. eigenvalues -- 3.83048 3.85713 3.87748 3.87961 3.89559 Beta virt. eigenvalues -- 3.91368 3.93307 3.93798 3.95163 3.96817 Beta virt. eigenvalues -- 3.97617 3.98143 4.00992 4.01890 4.03282 Beta virt. eigenvalues -- 4.03871 4.05332 4.06131 4.06488 4.08708 Beta virt. eigenvalues -- 4.10352 4.11909 4.12323 4.13205 4.14554 Beta virt. eigenvalues -- 4.14832 4.16917 4.17382 4.19907 4.20897 Beta virt. eigenvalues -- 4.21595 4.22665 4.25440 4.27019 4.27925 Beta virt. eigenvalues -- 4.28718 4.31831 4.33886 4.34628 4.35667 Beta virt. eigenvalues -- 4.36248 4.38040 4.40794 4.42079 4.43394 Beta virt. eigenvalues -- 4.44105 4.45619 4.48091 4.48909 4.50736 Beta virt. eigenvalues -- 4.51511 4.52461 4.53880 4.55277 4.57594 Beta virt. eigenvalues -- 4.58840 4.59802 4.61617 4.63169 4.64904 Beta virt. eigenvalues -- 4.66497 4.68653 4.69922 4.70849 4.71393 Beta virt. eigenvalues -- 4.72657 4.75491 4.77738 4.80825 4.82314 Beta virt. eigenvalues -- 4.83591 4.83919 4.86841 4.87052 4.89482 Beta virt. eigenvalues -- 4.91073 4.91691 4.93134 4.95006 4.96818 Beta virt. eigenvalues -- 4.98792 4.99312 5.00483 5.02556 5.05001 Beta virt. eigenvalues -- 5.07483 5.08699 5.10867 5.11609 5.12675 Beta virt. eigenvalues -- 5.13625 5.14935 5.16098 5.17079 5.18622 Beta virt. eigenvalues -- 5.19149 5.21183 5.22265 5.22787 5.24045 Beta virt. eigenvalues -- 5.24486 5.26367 5.29235 5.32070 5.33975 Beta virt. eigenvalues -- 5.39152 5.40758 5.42776 5.46738 5.47901 Beta virt. eigenvalues -- 5.49998 5.52581 5.55605 5.57475 5.60462 Beta virt. eigenvalues -- 5.62664 5.65757 5.70453 5.74774 5.79891 Beta virt. eigenvalues -- 5.81997 5.88454 5.89775 5.90200 5.91729 Beta virt. eigenvalues -- 5.95458 5.98439 6.02237 6.06765 6.09133 Beta virt. eigenvalues -- 6.11410 6.14850 6.29362 6.32182 6.32563 Beta virt. eigenvalues -- 6.35586 6.38496 6.39564 6.45424 6.47450 Beta virt. eigenvalues -- 6.49220 6.51070 6.51799 6.54989 6.55988 Beta virt. eigenvalues -- 6.57453 6.61322 6.63936 6.68346 6.68582 Beta virt. eigenvalues -- 6.71364 6.73325 6.75912 6.77584 6.79364 Beta virt. eigenvalues -- 6.85570 6.88310 6.89035 6.90520 6.92787 Beta virt. eigenvalues -- 6.95272 6.97276 6.99451 7.00831 7.03563 Beta virt. eigenvalues -- 7.03883 7.09397 7.09951 7.12026 7.16514 Beta virt. eigenvalues -- 7.17584 7.27393 7.29393 7.31520 7.36456 Beta virt. eigenvalues -- 7.40914 7.46002 7.55522 7.66366 7.69046 Beta virt. eigenvalues -- 7.73736 7.76865 7.82565 8.14648 8.15946 Beta virt. eigenvalues -- 8.31172 8.34080 14.64080 14.87665 15.40490 Beta virt. eigenvalues -- 15.45650 16.07351 16.97981 17.34420 18.08957 Beta virt. eigenvalues -- 19.02325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.349620 0.311005 -0.020531 -0.005986 0.002443 0.000236 2 C 0.311005 6.065461 0.403780 0.472893 -0.120475 -0.134386 3 H -0.020531 0.403780 0.439925 -0.018922 -0.023133 0.001784 4 H -0.005986 0.472893 -0.018922 0.445612 -0.028378 -0.057630 5 C 0.002443 -0.120475 -0.023133 -0.028378 5.675957 0.314829 6 H 0.000236 -0.134386 0.001784 -0.057630 0.314829 0.754454 7 C 0.007941 -0.013505 -0.037120 -0.029214 -0.193175 0.020206 8 H 0.010336 -0.019543 -0.015164 -0.006700 -0.098785 0.020779 9 C 0.000492 -0.018240 -0.015263 0.012092 0.107418 -0.085231 10 H 0.010322 0.021797 0.004124 0.002242 -0.038367 -0.061544 11 C -0.004268 0.024541 0.013101 -0.000214 -0.022759 -0.001630 12 H -0.002107 0.006432 0.002365 0.000335 0.005125 -0.000373 13 H -0.000044 0.002182 -0.000907 0.000383 0.007866 0.000951 14 H -0.001620 -0.000504 -0.000009 0.000075 -0.003071 0.000324 15 O -0.003031 0.051229 0.011014 0.029331 -0.123120 -0.125422 16 O 0.000397 -0.023591 -0.004343 -0.003205 -0.073475 0.010163 17 H 0.000467 0.004660 -0.000116 -0.001049 0.001372 0.008867 18 O 0.000091 0.019034 0.005823 0.001600 0.031322 -0.025926 19 O -0.000217 0.000204 -0.000250 0.000522 -0.015332 -0.005001 20 H 0.000091 0.000184 -0.000042 0.000132 0.002747 -0.001731 7 8 9 10 11 12 1 H 0.007941 0.010336 0.000492 0.010322 -0.004268 -0.002107 2 C -0.013505 -0.019543 -0.018240 0.021797 0.024541 0.006432 3 H -0.037120 -0.015164 -0.015263 0.004124 0.013101 0.002365 4 H -0.029214 -0.006700 0.012092 0.002242 -0.000214 0.000335 5 C -0.193175 -0.098785 0.107418 -0.038367 -0.022759 0.005125 6 H 0.020206 0.020779 -0.085231 -0.061544 -0.001630 -0.000373 7 C 5.848863 0.426249 -0.207839 -0.277481 -0.063928 -0.036387 8 H 0.426249 0.629235 -0.157636 -0.008364 -0.000685 -0.020882 9 C -0.207839 -0.157636 7.062635 0.227094 -0.170494 0.010389 10 H -0.277481 -0.008364 0.227094 0.786289 -0.032905 0.006928 11 C -0.063928 -0.000685 -0.170494 -0.032905 5.812174 0.391790 12 H -0.036387 -0.020882 0.010389 0.006928 0.391790 0.355835 13 H 0.000531 0.002340 -0.016205 -0.011223 0.384320 0.003384 14 H 0.011214 0.000383 -0.028075 -0.045825 0.426393 0.004444 15 O 0.020684 0.023894 0.015588 0.004578 0.000419 -0.000800 16 O 0.036479 -0.002744 -0.004625 -0.000647 0.000686 0.000054 17 H 0.009132 -0.013359 -0.007139 -0.002208 -0.000062 0.000042 18 O -0.151535 -0.046328 -0.002442 0.097701 0.021366 0.000983 19 O -0.093942 -0.026588 0.003246 -0.004748 0.002899 0.009911 20 H -0.016265 -0.003218 0.012603 0.001295 0.006253 0.001257 13 14 15 16 17 18 1 H -0.000044 -0.001620 -0.003031 0.000397 0.000467 0.000091 2 C 0.002182 -0.000504 0.051229 -0.023591 0.004660 0.019034 3 H -0.000907 -0.000009 0.011014 -0.004343 -0.000116 0.005823 4 H 0.000383 0.000075 0.029331 -0.003205 -0.001049 0.001600 5 C 0.007866 -0.003071 -0.123120 -0.073475 0.001372 0.031322 6 H 0.000951 0.000324 -0.125422 0.010163 0.008867 -0.025926 7 C 0.000531 0.011214 0.020684 0.036479 0.009132 -0.151535 8 H 0.002340 0.000383 0.023894 -0.002744 -0.013359 -0.046328 9 C -0.016205 -0.028075 0.015588 -0.004625 -0.007139 -0.002442 10 H -0.011223 -0.045825 0.004578 -0.000647 -0.002208 0.097701 11 C 0.384320 0.426393 0.000419 0.000686 -0.000062 0.021366 12 H 0.003384 0.004444 -0.000800 0.000054 0.000042 0.000983 13 H 0.364334 -0.005192 -0.000017 0.000016 -0.000083 0.000318 14 H -0.005192 0.396749 0.000017 0.000043 0.000085 -0.004164 15 O -0.000017 0.000017 8.730625 -0.154038 0.020674 0.012744 16 O 0.000016 0.000043 -0.154038 8.481116 0.175678 -0.011809 17 H -0.000083 0.000085 0.020674 0.175678 0.509957 0.019912 18 O 0.000318 -0.004164 0.012744 -0.011809 0.019912 8.627263 19 O 0.001900 -0.002693 -0.002348 0.003770 -0.005552 -0.146887 20 H 0.000330 0.000117 0.000588 0.000132 0.000456 0.038590 19 20 1 H -0.000217 0.000091 2 C 0.000204 0.000184 3 H -0.000250 -0.000042 4 H 0.000522 0.000132 5 C -0.015332 0.002747 6 H -0.005001 -0.001731 7 C -0.093942 -0.016265 8 H -0.026588 -0.003218 9 C 0.003246 0.012603 10 H -0.004748 0.001295 11 C 0.002899 0.006253 12 H 0.009911 0.001257 13 H 0.001900 0.000330 14 H -0.002693 0.000117 15 O -0.002348 0.000588 16 O 0.003770 0.000132 17 H -0.005552 0.000456 18 O -0.146887 0.038590 19 O 8.450938 0.194086 20 H 0.194086 0.553709 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003169 -0.000726 0.000288 0.000708 0.000297 0.000203 2 C -0.000726 0.019047 0.001012 -0.003311 0.006660 -0.000728 3 H 0.000288 0.001012 0.000913 -0.002196 0.002361 -0.000642 4 H 0.000708 -0.003311 -0.002196 0.011374 -0.009669 -0.003093 5 C 0.000297 0.006660 0.002361 -0.009669 0.053183 0.009276 6 H 0.000203 -0.000728 -0.000642 -0.003093 0.009276 0.001380 7 C 0.001995 -0.005292 -0.002902 0.002956 0.011460 0.003139 8 H -0.000425 -0.002384 0.000508 -0.000180 -0.012707 -0.000376 9 C 0.002006 -0.004926 -0.001093 0.005316 -0.006995 -0.009731 10 H -0.000471 -0.002212 0.000353 -0.000149 -0.009555 -0.002216 11 C 0.000184 0.001386 0.000004 -0.000890 0.000672 0.000115 12 H 0.000189 0.000381 0.000106 -0.000120 -0.000547 0.000037 13 H 0.000564 0.000654 -0.000037 0.000044 0.001942 0.000069 14 H -0.000050 -0.000284 -0.000038 0.000002 -0.000794 -0.000102 15 O -0.000040 -0.001163 -0.000190 0.001179 -0.009793 -0.002075 16 O -0.000003 0.000041 -0.000045 0.000175 -0.001562 -0.000724 17 H 0.000016 -0.000074 -0.000032 0.000067 -0.000881 -0.000189 18 O -0.000184 0.000262 0.000463 -0.000327 -0.009832 -0.001563 19 O -0.000014 -0.000151 -0.000009 0.000012 0.000454 0.000136 20 H 0.000018 -0.000025 0.000002 0.000026 -0.000602 -0.000177 7 8 9 10 11 12 1 H 0.001995 -0.000425 0.002006 -0.000471 0.000184 0.000189 2 C -0.005292 -0.002384 -0.004926 -0.002212 0.001386 0.000381 3 H -0.002902 0.000508 -0.001093 0.000353 0.000004 0.000106 4 H 0.002956 -0.000180 0.005316 -0.000149 -0.000890 -0.000120 5 C 0.011460 -0.012707 -0.006995 -0.009555 0.000672 -0.000547 6 H 0.003139 -0.000376 -0.009731 -0.002216 0.000115 0.000037 7 C -0.072760 0.013842 -0.015046 0.002508 0.010813 0.002320 8 H 0.013842 0.022423 -0.046144 0.005055 0.003160 -0.000901 9 C -0.015046 -0.046144 1.347656 -0.065889 -0.077711 -0.004656 10 H 0.002508 0.005055 -0.065889 -0.033481 -0.007446 0.000274 11 C 0.010813 0.003160 -0.077711 -0.007446 -0.026429 0.003880 12 H 0.002320 -0.000901 -0.004656 0.000274 0.003880 -0.001177 13 H -0.006879 -0.000630 -0.016536 -0.000784 0.026741 0.000793 14 H 0.003283 0.000093 0.006330 -0.002824 0.007486 0.000550 15 O 0.003756 0.001719 0.000341 0.000338 0.000028 -0.000085 16 O 0.001596 0.000019 -0.000060 -0.000015 -0.000040 -0.000015 17 H 0.001983 -0.000038 -0.000133 -0.000031 -0.000001 -0.000015 18 O -0.010313 0.006557 -0.038337 0.008846 0.001441 0.000222 19 O 0.005040 -0.003619 -0.000471 -0.002104 0.001197 -0.000575 20 H -0.000913 -0.000024 0.005477 -0.000158 -0.000603 -0.000094 13 14 15 16 17 18 1 H 0.000564 -0.000050 -0.000040 -0.000003 0.000016 -0.000184 2 C 0.000654 -0.000284 -0.001163 0.000041 -0.000074 0.000262 3 H -0.000037 -0.000038 -0.000190 -0.000045 -0.000032 0.000463 4 H 0.000044 0.000002 0.001179 0.000175 0.000067 -0.000327 5 C 0.001942 -0.000794 -0.009793 -0.001562 -0.000881 -0.009832 6 H 0.000069 -0.000102 -0.002075 -0.000724 -0.000189 -0.001563 7 C -0.006879 0.003283 0.003756 0.001596 0.001983 -0.010313 8 H -0.000630 0.000093 0.001719 0.000019 -0.000038 0.006557 9 C -0.016536 0.006330 0.000341 -0.000060 -0.000133 -0.038337 10 H -0.000784 -0.002824 0.000338 -0.000015 -0.000031 0.008846 11 C 0.026741 0.007486 0.000028 -0.000040 -0.000001 0.001441 12 H 0.000793 0.000550 -0.000085 -0.000015 -0.000015 0.000222 13 H 0.044124 -0.004683 0.000028 0.000002 0.000004 0.000091 14 H -0.004683 0.018261 0.000033 -0.000001 -0.000002 -0.000361 15 O 0.000028 0.000033 0.015644 0.000823 -0.000041 0.000226 16 O 0.000002 -0.000001 0.000823 -0.000218 0.000249 -0.000736 17 H 0.000004 -0.000002 -0.000041 0.000249 -0.000035 -0.000866 18 O 0.000091 -0.000361 0.000226 -0.000736 -0.000866 0.078004 19 O 0.000063 0.000287 -0.000349 -0.000016 0.000134 0.001358 20 H -0.000053 0.000023 0.000095 0.000014 -0.000023 -0.000362 19 20 1 H -0.000014 0.000018 2 C -0.000151 -0.000025 3 H -0.000009 0.000002 4 H 0.000012 0.000026 5 C 0.000454 -0.000602 6 H 0.000136 -0.000177 7 C 0.005040 -0.000913 8 H -0.003619 -0.000024 9 C -0.000471 0.005477 10 H -0.002104 -0.000158 11 C 0.001197 -0.000603 12 H -0.000575 -0.000094 13 H 0.000063 -0.000053 14 H 0.000287 0.000023 15 O -0.000349 0.000095 16 O -0.000016 0.000014 17 H 0.000134 -0.000023 18 O 0.001358 -0.000362 19 O -0.001663 0.003456 20 H 0.003456 -0.003554 Mulliken charges and spin densities: 1 2 1 H 0.344361 0.001387 2 C -1.053158 0.008167 3 H 0.253885 -0.001173 4 H 0.186080 0.001925 5 C 0.590989 0.023370 6 H 0.366281 -0.007260 7 C 0.739092 -0.049416 8 H 0.306779 -0.014050 9 C -0.738369 1.079396 10 H 0.320944 -0.109961 11 C -0.786997 -0.056014 12 H 0.261277 0.000570 13 H 0.264813 0.045517 14 H 0.251310 0.027210 15 O -0.512609 0.010474 16 O -0.430056 -0.000516 17 H 0.278267 0.000092 18 O -0.487656 0.034591 19 O -0.363917 0.003169 20 H 0.208685 0.002523 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.268833 0.010305 5 C 0.957270 0.016110 7 C 1.045871 -0.063466 9 C -0.417424 0.969435 11 C -0.009597 0.017283 15 O -0.512609 0.010474 16 O -0.151788 -0.000424 18 O -0.487656 0.034591 19 O -0.155233 0.005692 Electronic spatial extent (au): = 1433.3584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2250 Y= -1.1128 Z= 1.1495 Tot= 4.5178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4285 YY= -51.1287 ZZ= -54.7441 XY= 1.5690 XZ= 0.9396 YZ= 2.0154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3281 YY= 3.9717 ZZ= 0.3563 XY= 1.5690 XZ= 0.9396 YZ= 2.0154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9836 YYY= 19.8018 ZZZ= -0.7238 XYY= -1.8244 XXY= 9.6605 XXZ= 3.5244 XZZ= -1.2699 YZZ= 3.7400 YYZ= 7.1701 XYZ= 5.4595 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1062.5778 YYYY= -637.3381 ZZZZ= -121.3334 XXXY= 19.3283 XXXZ= 7.3882 YYYX= 26.6101 YYYZ= 21.0582 ZZZX= -0.2659 ZZZY= 0.4514 XXYY= -246.9324 XXZZ= -191.3997 YYZZ= -134.8620 XXYZ= 0.8387 YYXZ= 8.5157 ZZXY= 2.9984 N-N= 4.981418930384D+02 E-N=-2.163310250370D+03 KE= 4.946542334524D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00080 3.58341 1.27865 1.19530 2 C(13) 0.00218 2.44746 0.87332 0.81639 3 H(1) 0.00022 0.96561 0.34455 0.32209 4 H(1) 0.00005 0.22736 0.08113 0.07584 5 C(13) 0.03667 41.22838 14.71131 13.75231 6 H(1) -0.00029 -1.28970 -0.46020 -0.43020 7 C(13) -0.02466 -27.71855 -9.89067 -9.24591 8 H(1) 0.00090 4.01342 1.43209 1.33873 9 C(13) 0.03299 37.08686 13.23351 12.37084 10 H(1) -0.01304 -58.26619 -20.79083 -19.43551 11 C(13) -0.02782 -31.27072 -11.15817 -10.43079 12 H(1) 0.00575 25.67949 9.16308 8.56575 13 H(1) 0.03034 135.60753 48.38814 45.23380 14 H(1) 0.01017 45.45429 16.21922 15.16192 15 O(17) 0.00173 -1.04805 -0.37397 -0.34959 16 O(17) 0.00111 -0.67435 -0.24063 -0.22494 17 H(1) 0.00013 0.56219 0.20060 0.18753 18 O(17) 0.05390 -32.67111 -11.65787 -10.89791 19 O(17) 0.00065 -0.39542 -0.14109 -0.13190 20 H(1) -0.00010 -0.46825 -0.16708 -0.15619 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000516 0.007365 -0.007882 2 Atom 0.007885 -0.003098 -0.004787 3 Atom 0.000460 -0.000501 0.000041 4 Atom 0.001940 0.000498 -0.002438 5 Atom 0.025903 -0.006349 -0.019554 6 Atom 0.008164 -0.005971 -0.002193 7 Atom 0.016494 -0.010815 -0.005679 8 Atom -0.001540 -0.006149 0.007689 9 Atom -0.371274 0.917975 -0.546702 10 Atom -0.064371 -0.007132 0.071504 11 Atom 0.001689 0.010139 -0.011828 12 Atom 0.000802 -0.008629 0.007827 13 Atom -0.000267 0.006495 -0.006228 14 Atom 0.015900 -0.008565 -0.007335 15 Atom 0.048299 -0.017676 -0.030624 16 Atom 0.002148 -0.000334 -0.001814 17 Atom 0.003804 -0.000934 -0.002870 18 Atom 0.063677 0.050136 -0.113813 19 Atom 0.003779 0.007024 -0.010803 20 Atom -0.005746 0.011886 -0.006140 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008776 0.002621 0.001656 2 Atom 0.004970 0.008016 0.000976 3 Atom 0.003132 0.003298 0.003282 4 Atom 0.003271 0.000558 0.000200 5 Atom 0.025942 -0.012704 -0.008628 6 Atom 0.001650 -0.005357 -0.001077 7 Atom -0.011301 0.005137 0.000854 8 Atom -0.002378 0.013312 -0.004589 9 Atom 0.521065 -0.014768 -0.044382 10 Atom 0.022449 -0.001862 0.000181 11 Atom 0.001904 -0.008974 0.004831 12 Atom -0.000786 -0.011010 0.002583 13 Atom -0.010028 -0.006156 0.006117 14 Atom -0.004190 -0.001332 -0.000599 15 Atom 0.026461 0.007644 0.006141 16 Atom -0.001367 0.001049 -0.001198 17 Atom -0.002088 0.000907 -0.000087 18 Atom -0.151380 0.000355 -0.003089 19 Atom -0.003982 0.009549 -0.002434 20 Atom -0.001327 0.001168 -0.001947 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0087 -4.650 -1.659 -1.551 -0.3587 0.1002 0.9281 1 H(1) Bbb -0.0050 -2.679 -0.956 -0.894 0.7422 -0.5724 0.3486 Bcc 0.0137 7.330 2.615 2.445 0.5662 0.8138 0.1310 Baa -0.0090 -1.210 -0.432 -0.404 -0.4752 0.2604 0.8405 2 C(13) Bbb -0.0042 -0.567 -0.202 -0.189 -0.1377 0.9214 -0.3633 Bcc 0.0132 1.777 0.634 0.593 0.8691 0.2883 0.4020 Baa -0.0035 -1.883 -0.672 -0.628 -0.0816 0.7701 -0.6326 3 H(1) Bbb -0.0030 -1.581 -0.564 -0.527 0.7943 -0.3331 -0.5080 Bcc 0.0065 3.464 1.236 1.155 0.6020 0.5440 0.5845 Baa -0.0026 -1.370 -0.489 -0.457 -0.3090 0.2702 0.9119 4 H(1) Bbb -0.0020 -1.091 -0.389 -0.364 -0.5463 0.7344 -0.4028 Bcc 0.0046 2.461 0.878 0.821 0.7785 0.6227 0.0793 Baa -0.0238 -3.196 -1.140 -1.066 -0.0087 0.4532 0.8914 5 C(13) Bbb -0.0202 -2.709 -0.967 -0.904 -0.5310 0.7533 -0.3882 Bcc 0.0440 5.905 2.107 1.970 0.8474 0.4767 -0.2341 Baa -0.0063 -3.342 -1.192 -1.115 -0.0309 0.9756 0.2174 6 H(1) Bbb -0.0044 -2.347 -0.838 -0.783 0.4060 -0.1865 0.8946 Bcc 0.0107 5.689 2.030 1.898 0.9134 0.1159 -0.3903 Baa -0.0156 -2.091 -0.746 -0.697 0.3578 0.8960 -0.2630 7 C(13) Bbb -0.0058 -0.772 -0.276 -0.258 -0.0646 0.3047 0.9503 Bcc 0.0213 2.863 1.021 0.955 0.9315 -0.3230 0.1669 Baa -0.0111 -5.945 -2.121 -1.983 0.7834 -0.1749 -0.5964 8 H(1) Bbb -0.0071 -3.786 -1.351 -1.263 0.2626 0.9629 0.0625 Bcc 0.0182 9.731 3.472 3.246 0.5633 -0.2055 0.8003 Baa -0.5556 -74.561 -26.605 -24.871 0.9356 -0.3342 -0.1140 9 C(13) Bbb -0.5479 -73.527 -26.236 -24.526 0.1169 -0.0115 0.9931 Bcc 1.1036 148.087 52.841 49.397 0.3332 0.9424 -0.0283 Baa -0.0721 -38.495 -13.736 -12.841 0.9452 -0.3264 0.0127 10 H(1) Bbb 0.0006 0.330 0.118 0.110 0.3263 0.9452 0.0062 Bcc 0.0715 38.165 13.618 12.730 -0.0140 -0.0017 0.9999 Baa -0.0173 -2.319 -0.827 -0.773 0.4354 -0.1854 0.8809 11 C(13) Bbb 0.0061 0.822 0.293 0.274 0.9002 0.0866 -0.4267 Bcc 0.0112 1.497 0.534 0.499 0.0028 0.9788 0.2046 Baa -0.0093 -4.949 -1.766 -1.651 -0.2675 0.9124 -0.3100 12 H(1) Bbb -0.0069 -3.659 -1.306 -1.221 0.7667 0.3963 0.5051 Bcc 0.0161 8.608 3.072 2.871 -0.5837 0.1025 0.8055 Baa -0.0101 -5.383 -1.921 -1.796 0.5469 0.0220 0.8369 13 H(1) Bbb -0.0068 -3.622 -1.293 -1.208 0.6193 0.6620 -0.4222 Bcc 0.0169 9.006 3.213 3.004 -0.5633 0.7492 0.3484 Baa -0.0096 -5.103 -1.821 -1.702 0.1699 0.9216 0.3490 14 H(1) Bbb -0.0071 -3.785 -1.351 -1.263 -0.0100 -0.3526 0.9357 Bcc 0.0167 8.888 3.172 2.965 0.9854 -0.1625 -0.0506 Baa -0.0333 2.406 0.859 0.803 0.0672 -0.4626 0.8840 15 O(17) Bbb -0.0253 1.831 0.653 0.611 -0.3426 0.8214 0.4559 Bcc 0.0586 -4.237 -1.512 -1.413 0.9371 0.3336 0.1033 Baa -0.0025 0.181 0.065 0.060 -0.0690 0.4492 0.8907 16 O(17) Bbb -0.0007 0.049 0.018 0.016 0.5102 0.7831 -0.3555 Bcc 0.0032 -0.230 -0.082 -0.077 0.8573 -0.4300 0.2832 Baa -0.0030 -1.609 -0.574 -0.537 -0.1696 -0.1293 0.9770 17 H(1) Bbb -0.0017 -0.896 -0.320 -0.299 0.3241 0.9289 0.1792 Bcc 0.0047 2.505 0.894 0.836 0.9307 -0.3470 0.1156 Baa -0.1140 8.251 2.944 2.752 0.0651 0.0787 0.9948 18 O(17) Bbb -0.0944 6.832 2.438 2.279 0.6881 0.7184 -0.1018 Bcc 0.2085 -15.084 -5.382 -5.031 0.7227 -0.6911 0.0074 Baa -0.0155 1.124 0.401 0.375 -0.4399 0.0192 0.8978 19 O(17) Bbb 0.0031 -0.222 -0.079 -0.074 0.5897 0.7602 0.2727 Bcc 0.0125 -0.903 -0.322 -0.301 0.6773 -0.6494 0.3458 Baa -0.0072 -3.815 -1.361 -1.273 -0.6178 0.0372 0.7854 20 H(1) Bbb -0.0051 -2.700 -0.963 -0.901 0.7822 0.1312 0.6090 Bcc 0.0122 6.515 2.325 2.173 -0.0804 0.9907 -0.1102 --------------------------------------------------------------------------------- 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 -0.002579807 0.002018690 -0.001515732 2 6 0.000124982 0.001254151 0.000472846 3 1 -0.000317582 0.001001400 0.003662430 4 1 0.003210943 0.002386538 -0.000740633 5 6 -0.003011396 0.001420916 -0.003710532 6 1 0.001144155 -0.000009145 -0.002920793 7 6 -0.002700713 0.004891539 0.001850531 8 1 -0.000124242 -0.000486348 0.002833516 9 6 -0.000159776 -0.001059853 -0.000773285 10 1 -0.000160543 0.000036534 -0.003849018 11 6 -0.000500963 0.000147898 -0.000121112 12 1 -0.000886477 -0.001114413 0.003694311 13 1 -0.000989519 0.004259010 0.000633184 14 1 -0.003839680 -0.000811907 -0.001754288 15 8 0.000521718 0.009126073 0.011710511 16 8 0.014058689 -0.004097280 -0.010524395 17 1 -0.006516816 -0.008970663 0.002623375 18 8 0.012871483 0.002281902 -0.009105604 19 8 -0.003226883 -0.008516373 0.016312671 20 1 -0.006917573 -0.003758668 -0.008777986 ------------------------------------------------------------------- Cartesian Forces: Max 0.016312671 RMS 0.005182778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017552092 RMS 0.004080496 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00396 0.00585 0.00614 0.00870 Eigenvalues --- 0.00892 0.00893 0.00915 0.01278 0.04243 Eigenvalues --- 0.04673 0.04977 0.05584 0.05585 0.05726 Eigenvalues --- 0.07122 0.07169 0.07374 0.08177 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16270 0.17479 Eigenvalues --- 0.19503 0.19824 0.22009 0.25000 0.25000 Eigenvalues --- 0.27362 0.29613 0.33138 0.33218 0.33409 Eigenvalues --- 0.33952 0.34028 0.34028 0.34036 0.34132 Eigenvalues --- 0.34263 0.34387 0.34825 0.37128 0.37769 Eigenvalues --- 0.38053 0.40805 0.51369 0.52301 RFO step: Lambda=-4.24530161D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05544161 RMS(Int)= 0.00137869 Iteration 2 RMS(Cart)= 0.00143548 RMS(Int)= 0.00002127 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00002120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06889 -0.00355 0.00000 -0.01022 -0.01022 2.05866 R2 2.07107 -0.00373 0.00000 -0.01081 -0.01081 2.06027 R3 2.06681 -0.00405 0.00000 -0.01164 -0.01164 2.05517 R4 2.88741 -0.00681 0.00000 -0.02266 -0.02266 2.86475 R5 2.07270 -0.00307 0.00000 -0.00892 -0.00892 2.06378 R6 2.93556 -0.00780 0.00000 -0.02808 -0.02808 2.90748 R7 2.70474 -0.00966 0.00000 -0.02344 -0.02344 2.68130 R8 2.07283 -0.00282 0.00000 -0.00818 -0.00818 2.06466 R9 2.81639 -0.00691 0.00000 -0.02042 -0.02042 2.79597 R10 2.75653 -0.01043 0.00000 -0.02777 -0.02777 2.72876 R11 2.05960 -0.00385 0.00000 -0.01091 -0.01091 2.04869 R12 2.81971 -0.00706 0.00000 -0.02098 -0.02098 2.79872 R13 2.07283 -0.00389 0.00000 -0.01130 -0.01130 2.06153 R14 2.08810 -0.00431 0.00000 -0.01283 -0.01283 2.07527 R15 2.07411 -0.00427 0.00000 -0.01242 -0.01242 2.06169 R16 2.74288 -0.01701 0.00000 -0.04420 -0.04420 2.69868 R17 1.85209 -0.01137 0.00000 -0.02195 -0.02195 1.83013 R18 2.74702 -0.01755 0.00000 -0.04596 -0.04596 2.70107 R19 1.84312 -0.01177 0.00000 -0.02233 -0.02233 1.82079 A1 1.89437 0.00058 0.00000 0.00148 0.00145 1.89582 A2 1.89784 0.00050 0.00000 0.00380 0.00380 1.90164 A3 1.93178 -0.00073 0.00000 -0.00518 -0.00519 1.92658 A4 1.89101 0.00064 0.00000 0.00526 0.00526 1.89628 A5 1.93596 -0.00085 0.00000 -0.00558 -0.00559 1.93036 A6 1.91199 -0.00008 0.00000 0.00063 0.00063 1.91262 A7 1.93250 0.00064 0.00000 0.00132 0.00126 1.93376 A8 1.94523 -0.00250 0.00000 -0.01572 -0.01574 1.92949 A9 1.84299 0.00091 0.00000 0.00401 0.00401 1.84700 A10 1.91790 0.00050 0.00000 -0.00010 -0.00015 1.91774 A11 1.88892 -0.00017 0.00000 0.00812 0.00810 1.89702 A12 1.93445 0.00070 0.00000 0.00324 0.00324 1.93769 A13 1.88874 0.00032 0.00000 0.00099 0.00088 1.88962 A14 1.98988 -0.00227 0.00000 -0.01331 -0.01333 1.97655 A15 1.82167 0.00220 0.00000 0.01247 0.01244 1.83411 A16 1.94694 0.00050 0.00000 -0.00318 -0.00321 1.94373 A17 1.86833 -0.00007 0.00000 0.00789 0.00785 1.87618 A18 1.94034 -0.00047 0.00000 -0.00265 -0.00259 1.93775 A19 2.04059 0.00077 0.00000 0.00272 0.00270 2.04329 A20 2.15837 -0.00204 0.00000 -0.00927 -0.00929 2.14908 A21 2.08095 0.00126 0.00000 0.00571 0.00569 2.08665 A22 1.94748 -0.00069 0.00000 -0.00447 -0.00449 1.94299 A23 1.95829 -0.00116 0.00000 -0.00743 -0.00745 1.95085 A24 1.94626 -0.00026 0.00000 -0.00091 -0.00092 1.94534 A25 1.86386 0.00078 0.00000 0.00356 0.00353 1.86739 A26 1.89061 0.00065 0.00000 0.00470 0.00470 1.89531 A27 1.85238 0.00084 0.00000 0.00556 0.00555 1.85793 A28 1.91068 -0.00247 0.00000 -0.00971 -0.00971 1.90097 A29 1.76017 -0.00080 0.00000 -0.00489 -0.00489 1.75528 A30 1.88627 -0.00401 0.00000 -0.01578 -0.01578 1.87049 A31 1.76198 -0.00092 0.00000 -0.00560 -0.00560 1.75638 D1 -1.08345 0.00027 0.00000 0.00235 0.00235 -1.08110 D2 1.05714 -0.00039 0.00000 -0.00787 -0.00786 1.04928 D3 -3.12417 -0.00037 0.00000 -0.01019 -0.01018 -3.13435 D4 3.09587 0.00059 0.00000 0.00764 0.00763 3.10350 D5 -1.04672 -0.00007 0.00000 -0.00258 -0.00258 -1.04930 D6 1.05515 -0.00006 0.00000 -0.00489 -0.00491 1.05025 D7 1.00913 0.00038 0.00000 0.00421 0.00420 1.01334 D8 -3.13346 -0.00028 0.00000 -0.00601 -0.00601 -3.13947 D9 -1.03159 -0.00026 0.00000 -0.00833 -0.00833 -1.03992 D10 1.07192 -0.00025 0.00000 0.01862 0.01860 1.09052 D11 -1.10534 0.00046 0.00000 0.03144 0.03141 -1.07393 D12 3.05745 0.00085 0.00000 0.03388 0.03390 3.09135 D13 -3.06231 -0.00080 0.00000 0.00940 0.00941 -3.05290 D14 1.04361 -0.00009 0.00000 0.02223 0.02222 1.06583 D15 -1.07678 0.00030 0.00000 0.02467 0.02471 -1.05208 D16 -0.97532 -0.00025 0.00000 0.02147 0.02147 -0.95386 D17 3.13060 0.00046 0.00000 0.03430 0.03428 -3.11830 D18 1.01021 0.00085 0.00000 0.03673 0.03676 1.04697 D19 2.68827 0.00076 0.00000 -0.01113 -0.01111 2.67716 D20 0.61828 -0.00039 0.00000 -0.01881 -0.01881 0.59946 D21 -1.48600 -0.00132 0.00000 -0.02582 -0.02584 -1.51184 D22 -1.00544 -0.00063 0.00000 -0.00538 -0.00538 -1.01083 D23 2.04851 -0.00076 0.00000 -0.01631 -0.01629 2.03221 D24 3.13187 0.00028 0.00000 0.00591 0.00589 3.13776 D25 -0.09736 0.00014 0.00000 -0.00501 -0.00503 -0.10239 D26 1.04785 0.00034 0.00000 -0.00017 -0.00016 1.04768 D27 -2.18139 0.00021 0.00000 -0.01110 -0.01107 -2.19246 D28 -2.85245 -0.00137 0.00000 -0.03566 -0.03570 -2.88815 D29 -0.85247 -0.00004 0.00000 -0.02555 -0.02552 -0.87799 D30 1.27787 0.00025 0.00000 -0.02594 -0.02595 1.25193 D31 0.48371 -0.00003 0.00000 0.00652 0.00654 0.49025 D32 -1.60720 0.00025 0.00000 0.01021 0.01020 -1.59700 D33 2.60057 0.00014 0.00000 0.00877 0.00878 2.60935 D34 -2.74743 -0.00020 0.00000 -0.00480 -0.00480 -2.75223 D35 1.44484 0.00008 0.00000 -0.00112 -0.00113 1.44370 D36 -0.63057 -0.00003 0.00000 -0.00255 -0.00256 -0.63313 D37 1.31847 -0.00107 0.00000 -0.10321 -0.10321 1.21526 D38 -1.80419 0.00079 0.00000 0.07833 0.07833 -1.72586 Item Value Threshold Converged? Maximum Force 0.017552 0.000450 NO RMS Force 0.004080 0.000300 NO Maximum Displacement 0.211368 0.001800 NO RMS Displacement 0.055386 0.001200 NO Predicted change in Energy=-2.206343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.283797 -2.625538 0.365150 2 6 0 -0.588066 -2.229981 -0.154634 3 1 0 -0.420605 -2.313432 -1.228706 4 1 0 -1.457764 -2.827302 0.109173 5 6 0 -0.826071 -0.785073 0.237445 6 1 0 -1.032327 -0.702379 1.306705 7 6 0 0.391208 0.081574 -0.129108 8 1 0 0.518416 0.052093 -1.213845 9 6 0 1.629859 -0.325660 0.570184 10 1 0 1.607185 -0.326017 1.654067 11 6 0 2.826956 -0.837695 -0.135650 12 1 0 2.892655 -0.436233 -1.147876 13 1 0 2.810235 -1.932120 -0.224891 14 1 0 3.743919 -0.585252 0.398891 15 8 0 -1.978447 -0.373965 -0.481065 16 8 0 -2.624223 0.675460 0.240803 17 1 0 -1.982149 1.391332 0.125953 18 8 0 0.014188 1.429141 0.227336 19 8 0 0.952184 2.308804 -0.396669 20 1 0 1.546961 2.486254 0.340299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089397 0.000000 3 H 1.770302 1.090246 0.000000 4 H 1.771798 1.087548 1.769091 0.000000 5 C 2.153005 1.515960 2.156358 2.141539 0.000000 6 H 2.513414 2.160196 3.065616 2.475959 1.092106 7 C 2.753958 2.510561 2.757573 3.455001 1.538572 8 H 3.117367 2.748471 2.545130 3.734512 2.148193 9 C 2.672707 3.011809 3.375151 4.000520 2.520589 10 H 2.949655 3.422808 4.046249 4.247004 2.852768 11 C 3.148785 3.687980 3.730848 4.730466 3.672407 12 H 3.726721 4.039738 3.808950 5.120892 3.983683 13 H 2.685491 3.412053 3.404609 4.373644 3.840858 14 H 4.017008 4.666650 4.793635 5.671705 4.577205 15 O 3.302031 2.341904 2.597570 2.576500 1.418885 16 O 4.400981 3.569859 3.993603 3.694224 2.316575 17 H 4.618114 3.890515 4.242499 4.251133 2.466918 18 O 4.065970 3.727974 4.039301 4.505320 2.368307 19 O 5.037345 4.799117 4.893045 5.695902 3.624412 20 H 5.265608 5.200594 5.419416 6.108655 4.042702 6 7 8 9 10 6 H 0.000000 7 C 2.168546 0.000000 8 H 3.054047 1.092569 0.000000 9 C 2.787762 1.479563 2.135594 0.000000 10 H 2.688743 2.196462 3.090842 1.084120 0.000000 11 C 4.122228 2.603453 2.698811 1.481021 2.225476 12 H 4.636948 2.750137 2.424835 2.135091 3.084715 13 H 4.315476 3.148941 3.188661 2.146194 2.749069 14 H 4.863165 3.458918 3.662103 2.136815 2.491647 15 O 2.049175 2.438576 2.636819 3.758634 4.173469 16 O 2.359813 3.095538 3.518632 4.382688 4.572208 17 H 2.584563 2.722746 3.137108 4.023929 4.262363 18 O 2.608373 1.443999 2.056091 2.409827 2.766547 19 O 3.988357 2.312322 2.438991 2.886944 3.402474 20 H 4.213556 2.708984 3.065683 2.822513 3.104590 11 12 13 14 15 11 C 0.000000 12 H 1.090913 0.000000 13 H 1.098185 1.759652 0.000000 14 H 1.091001 1.771820 1.753546 0.000000 15 O 4.840068 4.916925 5.042315 5.793482 0.000000 16 O 5.669807 5.796571 6.045633 6.493661 1.428080 17 H 5.307023 5.359697 5.842548 6.063764 1.866751 18 O 3.630699 3.695457 4.395505 4.242418 2.779139 19 O 3.671969 3.444556 4.633281 4.099057 3.974036 20 H 3.593543 3.544924 4.630046 3.776799 4.613458 16 17 18 19 20 16 O 0.000000 17 H 0.968465 0.000000 18 O 2.743981 1.999267 0.000000 19 O 3.983073 3.118524 1.429344 0.000000 20 H 4.548368 3.701272 1.865380 0.963520 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 0.254960 -2.626738 0.375512 2 6 0 -0.614636 -2.222199 -0.141149 3 1 0 -0.452998 -2.309687 -1.215791 4 1 0 -1.489945 -2.808952 0.127771 5 6 0 -0.834239 -0.773878 0.249075 6 1 0 -1.034700 -0.686711 1.319081 7 6 0 0.391256 0.077981 -0.124695 8 1 0 0.513217 0.044900 -1.209932 9 6 0 1.628289 -0.342101 0.569846 10 1 0 1.610508 -0.340062 1.653818 11 6 0 2.816220 -0.869267 -0.140324 12 1 0 2.881958 -0.470582 -1.153645 13 1 0 2.786512 -1.963601 -0.227277 14 1 0 3.738429 -0.626340 0.389580 15 8 0 -1.985045 -0.350953 -0.465079 16 8 0 -2.615446 0.707253 0.257560 17 1 0 -1.965708 1.415462 0.138379 18 8 0 0.031369 1.430496 0.230714 19 8 0 0.976589 2.298076 -0.399277 20 1 0 1.576690 2.470122 0.334651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9461128 1.2804669 0.8293989 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 503.4851028062 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 = 503.4735448167 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000758 0.000908 0.004944 Ang= 0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.836675491 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0057 = 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 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 -0.000225020 -0.000419428 -0.000209012 2 6 0.000411041 -0.001145322 0.000930693 3 1 0.000048077 -0.000052431 -0.000046689 4 1 0.000182244 -0.000291887 -0.000172468 5 6 -0.000729907 -0.002417044 -0.003707207 6 1 -0.000151754 0.000166705 0.000252535 7 6 -0.003406589 0.002509570 0.002239440 8 1 -0.000160577 -0.000079419 -0.000260353 9 6 0.001809545 0.000026057 0.000559403 10 1 -0.000132911 -0.000006015 0.000170139 11 6 0.000390777 -0.000092139 0.000118853 12 1 -0.000008722 -0.000049394 0.000046467 13 1 0.000058990 -0.000106215 -0.000154603 14 1 0.000112432 -0.000268807 -0.000156065 15 8 -0.000575876 0.002131961 0.004566676 16 8 0.003380200 -0.001308434 -0.002752953 17 1 -0.002200991 0.002181434 0.000067102 18 8 0.003657766 -0.000673228 -0.004858841 19 8 -0.003427453 -0.001234141 0.004723469 20 1 0.000968728 0.001128177 -0.001356586 ------------------------------------------------------------------- Cartesian Forces: Max 0.004858841 RMS 0.001746975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005945716 RMS 0.001298930 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.93D-03 DEPred=-2.21D-03 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9568D-01 Trust test= 8.73D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00396 0.00579 0.00710 0.00870 Eigenvalues --- 0.00892 0.00894 0.00924 0.01325 0.04339 Eigenvalues --- 0.04766 0.05079 0.05600 0.05644 0.05739 Eigenvalues --- 0.07161 0.07210 0.07227 0.08073 0.15465 Eigenvalues --- 0.15936 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.16215 0.17462 Eigenvalues --- 0.19601 0.20031 0.21938 0.23909 0.25015 Eigenvalues --- 0.27833 0.30061 0.32860 0.33175 0.33423 Eigenvalues --- 0.33976 0.34020 0.34032 0.34093 0.34198 Eigenvalues --- 0.34331 0.34634 0.34930 0.36261 0.37256 Eigenvalues --- 0.38427 0.40794 0.51428 0.52159 RFO step: Lambda=-1.57228218D-03 EMin= 2.30880457D-03 Quartic linear search produced a step of -0.09696. Iteration 1 RMS(Cart)= 0.06144018 RMS(Int)= 0.01178499 Iteration 2 RMS(Cart)= 0.01903445 RMS(Int)= 0.00101447 Iteration 3 RMS(Cart)= 0.00099179 RMS(Int)= 0.00001470 Iteration 4 RMS(Cart)= 0.00000230 RMS(Int)= 0.00001463 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05866 -0.00013 0.00099 -0.00548 -0.00449 2.05417 R2 2.06027 0.00006 0.00105 -0.00529 -0.00424 2.05603 R3 2.05517 -0.00003 0.00113 -0.00593 -0.00480 2.05037 R4 2.86475 0.00176 0.00220 -0.00605 -0.00385 2.86089 R5 2.06378 0.00029 0.00086 -0.00372 -0.00286 2.06093 R6 2.90748 0.00029 0.00272 -0.01319 -0.01047 2.89701 R7 2.68130 -0.00057 0.00227 -0.01306 -0.01079 2.67051 R8 2.06466 0.00024 0.00079 -0.00347 -0.00268 2.06198 R9 2.79597 0.00228 0.00198 -0.00411 -0.00213 2.79384 R10 2.72876 -0.00141 0.00269 -0.01741 -0.01471 2.71405 R11 2.04869 0.00017 0.00106 -0.00504 -0.00398 2.04471 R12 2.79872 0.00070 0.00203 -0.00867 -0.00663 2.79209 R13 2.06153 -0.00006 0.00110 -0.00585 -0.00476 2.05677 R14 2.07527 0.00012 0.00124 -0.00614 -0.00489 2.07038 R15 2.06169 -0.00004 0.00120 -0.00637 -0.00516 2.05653 R16 2.69868 -0.00125 0.00429 -0.02521 -0.02093 2.67775 R17 1.83013 0.00015 0.00213 -0.01079 -0.00866 1.82147 R18 2.70107 -0.00315 0.00446 -0.03067 -0.02621 2.67486 R19 1.82079 -0.00023 0.00217 -0.01164 -0.00947 1.81132 A1 1.89582 -0.00026 -0.00014 -0.00078 -0.00092 1.89490 A2 1.90164 -0.00048 -0.00037 -0.00024 -0.00062 1.90102 A3 1.92658 0.00064 0.00050 0.00122 0.00172 1.92830 A4 1.89628 -0.00022 -0.00051 0.00093 0.00042 1.89670 A5 1.93036 -0.00014 0.00054 -0.00386 -0.00332 1.92705 A6 1.91262 0.00043 -0.00006 0.00275 0.00269 1.91531 A7 1.93376 -0.00049 -0.00012 0.00022 0.00011 1.93387 A8 1.92949 0.00148 0.00153 0.00218 0.00371 1.93319 A9 1.84700 0.00083 -0.00039 0.01148 0.01109 1.85808 A10 1.91774 -0.00052 0.00001 -0.00792 -0.00792 1.90983 A11 1.89702 0.00004 -0.00079 -0.00149 -0.00232 1.89470 A12 1.93769 -0.00134 -0.00031 -0.00386 -0.00423 1.93346 A13 1.88962 -0.00020 -0.00009 -0.00259 -0.00267 1.88695 A14 1.97655 0.00076 0.00129 -0.00312 -0.00183 1.97472 A15 1.83411 -0.00112 -0.00121 0.00106 -0.00014 1.83397 A16 1.94373 -0.00031 0.00031 -0.00203 -0.00173 1.94200 A17 1.87618 0.00021 -0.00076 0.00427 0.00351 1.87969 A18 1.93775 0.00059 0.00025 0.00287 0.00311 1.94086 A19 2.04329 -0.00016 -0.00026 0.00004 -0.00027 2.04302 A20 2.14908 0.00006 0.00090 -0.00473 -0.00389 2.14519 A21 2.08665 0.00008 -0.00055 0.00290 0.00229 2.08894 A22 1.94299 -0.00009 0.00044 -0.00291 -0.00248 1.94051 A23 1.95085 0.00007 0.00072 -0.00357 -0.00285 1.94800 A24 1.94534 0.00043 0.00009 0.00232 0.00241 1.94775 A25 1.86739 -0.00012 -0.00034 0.00047 0.00012 1.86751 A26 1.89531 -0.00010 -0.00046 0.00223 0.00178 1.89709 A27 1.85793 -0.00023 -0.00054 0.00173 0.00119 1.85913 A28 1.90097 0.00521 0.00094 0.01395 0.01489 1.91586 A29 1.75528 0.00485 0.00047 0.02481 0.02529 1.78057 A30 1.87049 0.00595 0.00153 0.01353 0.01506 1.88555 A31 1.75638 0.00364 0.00054 0.01765 0.01819 1.77457 D1 -1.08110 0.00009 -0.00023 0.00708 0.00685 -1.07425 D2 1.04928 0.00011 0.00076 -0.00133 -0.00058 1.04870 D3 -3.13435 -0.00019 0.00099 0.00211 0.00311 -3.13124 D4 3.10350 0.00010 -0.00074 0.00977 0.00903 3.11253 D5 -1.04930 0.00012 0.00025 0.00137 0.00160 -1.04770 D6 1.05025 -0.00018 0.00048 0.00480 0.00529 1.05554 D7 1.01334 0.00018 -0.00041 0.00928 0.00888 1.02222 D8 -3.13947 0.00019 0.00058 0.00088 0.00145 -3.13802 D9 -1.03992 -0.00010 0.00081 0.00432 0.00514 -1.03478 D10 1.09052 0.00053 -0.00180 0.02597 0.02417 1.11469 D11 -1.07393 0.00055 -0.00305 0.03266 0.02961 -1.04432 D12 3.09135 0.00014 -0.00329 0.03022 0.02692 3.11827 D13 -3.05290 0.00056 -0.00091 0.02235 0.02143 -3.03147 D14 1.06583 0.00058 -0.00215 0.02904 0.02687 1.09270 D15 -1.05208 0.00016 -0.00240 0.02660 0.02419 -1.02789 D16 -0.95386 -0.00059 -0.00208 0.01281 0.01075 -0.94311 D17 -3.11830 -0.00057 -0.00332 0.01949 0.01618 -3.10212 D18 1.04697 -0.00099 -0.00356 0.01705 0.01350 1.06047 D19 2.67716 0.00056 0.00108 0.06026 0.06134 2.73850 D20 0.59946 0.00066 0.00182 0.05451 0.05634 0.65580 D21 -1.51184 0.00212 0.00251 0.06773 0.07022 -1.44161 D22 -1.01083 0.00020 0.00052 -0.00213 -0.00162 -1.01245 D23 2.03221 0.00003 0.00158 -0.02304 -0.02145 2.01076 D24 3.13776 0.00013 -0.00057 0.00509 0.00451 -3.14091 D25 -0.10239 -0.00004 0.00049 -0.01582 -0.01532 -0.11771 D26 1.04768 -0.00032 0.00002 -0.00087 -0.00087 1.04682 D27 -2.19246 -0.00049 0.00107 -0.02178 -0.02070 -2.21316 D28 -2.88815 0.00044 0.00346 -0.01223 -0.00876 -2.89692 D29 -0.87799 -0.00022 0.00247 -0.01277 -0.01031 -0.88829 D30 1.25193 -0.00010 0.00252 -0.01074 -0.00822 1.24370 D31 0.49025 0.00007 -0.00063 0.01625 0.01562 0.50587 D32 -1.59700 0.00023 -0.00099 0.02005 0.01906 -1.57794 D33 2.60935 0.00018 -0.00085 0.01869 0.01784 2.62719 D34 -2.75223 -0.00011 0.00047 -0.00533 -0.00487 -2.75710 D35 1.44370 0.00005 0.00011 -0.00152 -0.00142 1.44228 D36 -0.63313 -0.00001 0.00025 -0.00289 -0.00264 -0.63578 D37 1.21526 0.00288 0.01001 0.28435 0.29436 1.50962 D38 -1.72586 0.00003 -0.00759 0.04496 0.03736 -1.68850 Item Value Threshold Converged? Maximum Force 0.005946 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.516989 0.001800 NO RMS Displacement 0.074728 0.001200 NO Predicted change in Energy=-9.050348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.310070 -2.621575 0.391722 2 6 0 -0.563032 -2.233817 -0.126883 3 1 0 -0.393513 -2.314157 -1.198591 4 1 0 -1.425042 -2.838564 0.134764 5 6 0 -0.813020 -0.792081 0.261520 6 1 0 -1.012823 -0.707948 1.330351 7 6 0 0.390078 0.085395 -0.102874 8 1 0 0.501284 0.074883 -1.188292 9 6 0 1.639109 -0.333248 0.568266 10 1 0 1.632449 -0.357066 1.649996 11 6 0 2.812406 -0.847675 -0.167791 12 1 0 2.862813 -0.427515 -1.170553 13 1 0 2.773522 -1.936971 -0.278484 14 1 0 3.741649 -0.622417 0.351916 15 8 0 -1.965682 -0.381071 -0.445237 16 8 0 -2.572702 0.711784 0.221921 17 1 0 -2.094992 1.462980 -0.147626 18 8 0 0.013045 1.415985 0.284534 19 8 0 0.925231 2.320507 -0.309874 20 1 0 1.547063 2.466586 0.404776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087021 0.000000 3 H 1.765965 1.088002 0.000000 4 H 1.767407 1.085007 1.765472 0.000000 5 C 2.150659 1.513920 2.150495 2.139797 0.000000 6 H 2.508592 2.157340 3.059248 2.477675 1.090595 7 C 2.752947 2.507536 2.751811 3.449735 1.533034 8 H 3.131117 2.754896 2.551133 3.734887 2.140322 9 C 2.652160 2.990789 3.343253 3.981652 2.513476 10 H 2.908597 3.391110 4.006142 4.219243 2.845597 11 C 3.117926 3.649198 3.673015 4.691604 3.651180 12 H 3.710943 4.011033 3.763491 5.089470 3.961754 13 H 2.643190 3.353162 3.319485 4.314115 3.803376 14 H 3.971643 4.621270 4.729231 5.626114 4.558724 15 O 3.301425 2.345516 2.603091 2.582240 1.413175 16 O 4.410271 3.582876 3.990369 3.732250 2.315093 17 H 4.770619 4.001704 4.273912 4.362552 2.626052 18 O 4.049889 3.717819 4.034713 4.493519 2.357641 19 O 5.029398 4.794818 4.899900 5.686607 3.610570 20 H 5.236382 5.179667 5.402974 6.086947 4.026093 6 7 8 9 10 6 H 0.000000 7 C 2.156770 0.000000 8 H 3.041201 1.091150 0.000000 9 C 2.784585 1.478435 2.132303 0.000000 10 H 2.687518 2.193584 3.085772 1.082012 0.000000 11 C 4.110514 2.596634 2.689577 1.477512 2.222014 12 H 4.621008 2.741794 2.414444 2.128340 3.078027 13 H 4.293629 3.130753 3.168340 2.139113 2.741747 14 H 4.854858 3.455555 3.654919 2.133331 2.490812 15 O 2.041445 2.425780 2.616476 3.744863 4.163787 16 O 2.382746 3.045639 3.441472 4.353320 4.567837 17 H 2.840499 2.841709 3.122570 4.205050 4.520821 18 O 2.580161 1.436213 2.050889 2.405079 2.762366 19 O 3.951953 2.307589 2.448301 2.884991 3.392734 20 H 4.181790 2.695625 3.058065 2.806113 3.087211 11 12 13 14 15 11 C 0.000000 12 H 1.088396 0.000000 13 H 1.095596 1.755624 0.000000 14 H 1.088268 1.768686 1.750064 0.000000 15 O 4.808828 4.882889 4.990861 5.767784 0.000000 16 O 5.619892 5.725540 5.987355 6.455077 1.417006 17 H 5.424213 5.403719 5.939631 6.218102 1.872383 18 O 3.628385 3.692823 4.379444 4.249954 2.770801 19 O 3.690393 3.470824 4.641475 4.126861 3.959069 20 H 3.593501 3.548053 4.621943 3.789583 4.601201 16 17 18 19 20 16 O 0.000000 17 H 0.963882 0.000000 18 O 2.680655 2.152392 0.000000 19 O 3.886687 3.143791 1.415473 0.000000 20 H 4.481655 3.817975 1.863178 0.958509 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 0.351129 -2.610665 0.411667 2 6 0 -0.531459 -2.244638 -0.106675 3 1 0 -0.366771 -2.336045 -1.178250 4 1 0 -1.381467 -2.860526 0.167931 5 6 0 -0.803849 -0.802431 0.264532 6 1 0 -0.998896 -0.707787 1.333362 7 6 0 0.381930 0.090597 -0.118381 8 1 0 0.487040 0.067830 -1.204219 9 6 0 1.641794 -0.297913 0.550629 10 1 0 1.641779 -0.307735 1.632596 11 6 0 2.819463 -0.801822 -0.185723 12 1 0 2.856887 -0.393974 -1.194120 13 1 0 2.798595 -1.892972 -0.282078 14 1 0 3.747694 -0.554002 0.325453 15 8 0 -1.967434 -0.420375 -0.440569 16 8 0 -2.589217 0.670581 0.216016 17 1 0 -2.126575 1.424928 -0.166073 18 8 0 -0.015586 1.419505 0.254029 19 8 0 0.877539 2.331616 -0.357482 20 1 0 1.500889 2.497576 0.351482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9379856 1.3079728 0.8363042 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.3364997833 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.3248947443 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.42D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000399 -0.001428 -0.014094 Ang= 1.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836035654 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.000736294 -0.000436620 0.000752923 2 6 -0.001208689 0.000118538 -0.000420694 3 1 0.000301165 -0.000582726 -0.001643158 4 1 -0.001300255 -0.001297944 0.000168167 5 6 0.001215826 0.001494512 0.001015500 6 1 -0.000274021 0.000055126 0.001653204 7 6 -0.000735691 0.001743035 0.001556182 8 1 0.000437944 -0.000253462 -0.001818159 9 6 0.001491583 0.000591313 0.000502423 10 1 -0.000006906 0.000096792 0.001664370 11 6 0.000385931 -0.000173996 0.000213452 12 1 0.000369482 0.000500161 -0.001561693 13 1 0.000306754 -0.001917615 -0.000513091 14 1 0.001642553 0.000086974 0.000610878 15 8 -0.002380868 -0.002457273 -0.002778846 16 8 -0.004905128 -0.000718504 0.000274652 17 1 0.002275164 0.000543322 0.001749856 18 8 -0.002329149 -0.000654783 -0.000500831 19 8 0.000250635 0.001925703 -0.003881099 20 1 0.003727376 0.001337446 0.002955966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004905128 RMS 0.001551050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006409910 RMS 0.001816734 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 6.40D-04 DEPred=-9.05D-04 R=-7.07D-01 Trust test=-7.07D-01 RLast= 3.33D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66898. Iteration 1 RMS(Cart)= 0.04770088 RMS(Int)= 0.00417230 Iteration 2 RMS(Cart)= 0.00444502 RMS(Int)= 0.00002281 Iteration 3 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05417 0.00111 0.00300 0.00000 0.00300 2.05718 R2 2.05603 0.00171 0.00284 0.00000 0.00284 2.05886 R3 2.05037 0.00180 0.00321 0.00000 0.00321 2.05358 R4 2.86089 0.00214 0.00258 0.00000 0.00258 2.86347 R5 2.06093 0.00168 0.00191 0.00000 0.00191 2.06284 R6 2.89701 0.00641 0.00700 0.00000 0.00700 2.90402 R7 2.67051 0.00370 0.00722 0.00000 0.00722 2.67773 R8 2.06198 0.00186 0.00179 0.00000 0.00179 2.06377 R9 2.79384 0.00419 0.00143 0.00000 0.00143 2.79526 R10 2.71405 0.00160 0.00984 0.00000 0.00984 2.72389 R11 2.04471 0.00166 0.00267 0.00000 0.00267 2.04737 R12 2.79209 0.00330 0.00444 0.00000 0.00444 2.79653 R13 2.05677 0.00165 0.00318 0.00000 0.00318 2.05995 R14 2.07038 0.00195 0.00327 0.00000 0.00327 2.07365 R15 2.05653 0.00171 0.00345 0.00000 0.00345 2.05998 R16 2.67775 0.00195 0.01400 0.00000 0.01400 2.69175 R17 1.82147 0.00088 0.00579 0.00000 0.00579 1.82727 R18 2.67486 0.00504 0.01754 0.00000 0.01754 2.69239 R19 1.81132 0.00483 0.00634 0.00000 0.00634 1.81765 A1 1.89490 -0.00013 0.00062 0.00000 0.00062 1.89551 A2 1.90102 -0.00021 0.00041 0.00000 0.00041 1.90143 A3 1.92830 -0.00027 -0.00115 0.00000 -0.00115 1.92715 A4 1.89670 -0.00049 -0.00028 0.00000 -0.00028 1.89642 A5 1.92705 0.00063 0.00222 0.00000 0.00222 1.92926 A6 1.91531 0.00045 -0.00180 0.00000 -0.00180 1.91351 A7 1.93387 0.00045 -0.00008 0.00000 -0.00008 1.93380 A8 1.93319 -0.00120 -0.00248 0.00000 -0.00248 1.93071 A9 1.85808 -0.00259 -0.00742 0.00000 -0.00742 1.85067 A10 1.90983 0.00027 0.00530 0.00000 0.00530 1.91513 A11 1.89470 -0.00050 0.00155 0.00000 0.00156 1.89626 A12 1.93346 0.00357 0.00283 0.00000 0.00285 1.93630 A13 1.88695 -0.00058 0.00179 0.00000 0.00179 1.88874 A14 1.97472 -0.00087 0.00122 0.00000 0.00123 1.97595 A15 1.83397 0.00348 0.00009 0.00000 0.00009 1.83407 A16 1.94200 0.00024 0.00116 0.00000 0.00116 1.94316 A17 1.87969 -0.00086 -0.00235 0.00000 -0.00235 1.87734 A18 1.94086 -0.00126 -0.00208 0.00000 -0.00208 1.93878 A19 2.04302 -0.00042 0.00018 0.00000 0.00020 2.04322 A20 2.14519 0.00074 0.00260 0.00000 0.00261 2.14781 A21 2.08894 -0.00033 -0.00153 0.00000 -0.00152 2.08742 A22 1.94051 0.00025 0.00166 0.00000 0.00166 1.94217 A23 1.94800 0.00054 0.00191 0.00000 0.00191 1.94990 A24 1.94775 0.00034 -0.00161 0.00000 -0.00161 1.94614 A25 1.86751 -0.00043 -0.00008 0.00000 -0.00008 1.86743 A26 1.89709 -0.00033 -0.00119 0.00000 -0.00119 1.89590 A27 1.85913 -0.00044 -0.00080 0.00000 -0.00080 1.85833 A28 1.91586 0.00016 -0.00996 0.00000 -0.00996 1.90590 A29 1.78057 0.00016 -0.01692 0.00000 -0.01692 1.76366 A30 1.88555 0.00022 -0.01007 0.00000 -0.01007 1.87547 A31 1.77457 0.00192 -0.01217 0.00000 -0.01217 1.76240 D1 -1.07425 -0.00042 -0.00458 0.00000 -0.00458 -1.07883 D2 1.04870 -0.00058 0.00039 0.00000 0.00039 1.04909 D3 -3.13124 0.00146 -0.00208 0.00000 -0.00208 -3.13332 D4 3.11253 -0.00049 -0.00604 0.00000 -0.00604 3.10649 D5 -1.04770 -0.00065 -0.00107 0.00000 -0.00107 -1.04877 D6 1.05554 0.00139 -0.00354 0.00000 -0.00354 1.05200 D7 1.02222 -0.00056 -0.00594 0.00000 -0.00594 1.01627 D8 -3.13802 -0.00073 -0.00097 0.00000 -0.00096 -3.13899 D9 -1.03478 0.00132 -0.00344 0.00000 -0.00344 -1.03822 D10 1.11469 -0.00120 -0.01617 0.00000 -0.01617 1.09852 D11 -1.04432 -0.00050 -0.01981 0.00000 -0.01980 -1.06413 D12 3.11827 -0.00077 -0.01801 0.00000 -0.01801 3.10026 D13 -3.03147 -0.00125 -0.01434 0.00000 -0.01433 -3.04581 D14 1.09270 -0.00055 -0.01797 0.00000 -0.01797 1.07473 D15 -1.02789 -0.00081 -0.01618 0.00000 -0.01618 -1.04407 D16 -0.94311 0.00052 -0.00719 0.00000 -0.00719 -0.95030 D17 -3.10212 0.00122 -0.01083 0.00000 -0.01083 -3.11295 D18 1.06047 0.00096 -0.00903 0.00000 -0.00904 1.05144 D19 2.73850 -0.00291 -0.04103 0.00000 -0.04104 2.69746 D20 0.65580 -0.00174 -0.03769 0.00000 -0.03769 0.61811 D21 -1.44161 -0.00393 -0.04698 0.00000 -0.04698 -1.48859 D22 -1.01245 -0.00145 0.00108 0.00000 0.00108 -1.01136 D23 2.01076 -0.00153 0.01435 0.00000 0.01435 2.02511 D24 -3.14091 -0.00024 -0.00302 0.00000 -0.00302 3.13925 D25 -0.11771 -0.00032 0.01025 0.00000 0.01025 -0.10746 D26 1.04682 0.00154 0.00058 0.00000 0.00058 1.04740 D27 -2.21316 0.00146 0.01385 0.00000 0.01385 -2.19932 D28 -2.89692 -0.00062 0.00586 0.00000 0.00586 -2.89106 D29 -0.88829 0.00000 0.00690 0.00000 0.00690 -0.88140 D30 1.24370 -0.00105 0.00550 0.00000 0.00550 1.24920 D31 0.50587 0.00012 -0.01045 0.00000 -0.01045 0.49542 D32 -1.57794 0.00013 -0.01275 0.00000 -0.01275 -1.59069 D33 2.62719 0.00011 -0.01194 0.00000 -0.01194 2.61525 D34 -2.75710 0.00004 0.00326 0.00000 0.00326 -2.75384 D35 1.44228 0.00005 0.00095 0.00000 0.00095 1.44323 D36 -0.63578 0.00002 0.00177 0.00000 0.00177 -0.63401 D37 1.50962 -0.00496 -0.19692 0.00000 -0.19692 1.31270 D38 -1.68850 0.00013 -0.02499 0.00000 -0.02499 -1.71349 Item Value Threshold Converged? Maximum Force 0.006410 0.000450 NO RMS Force 0.001817 0.000300 NO Maximum Displacement 0.340660 0.001800 NO RMS Displacement 0.049630 0.001200 NO Predicted change in Energy=-1.264665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.292851 -2.624729 0.373883 2 6 0 -0.579580 -2.231983 -0.145432 3 1 0 -0.411465 -2.314270 -1.218738 4 1 0 -1.446540 -2.832062 0.117659 5 6 0 -0.821982 -0.788219 0.245556 6 1 0 -1.026064 -0.705212 1.314698 7 6 0 0.390322 0.082441 -0.120282 8 1 0 0.512215 0.059392 -1.205313 9 6 0 1.632597 -0.328328 0.569662 10 1 0 1.615266 -0.336587 1.652914 11 6 0 2.822034 -0.840796 -0.146299 12 1 0 2.882488 -0.432994 -1.155416 13 1 0 2.798344 -1.933611 -0.242860 14 1 0 3.743074 -0.597159 0.383452 15 8 0 -1.974628 -0.377436 -0.468965 16 8 0 -2.607795 0.686620 0.235193 17 1 0 -2.013785 1.422224 0.032643 18 8 0 0.012834 1.424301 0.246611 19 8 0 0.941960 2.312746 -0.367645 20 1 0 1.545764 2.479672 0.362241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088611 0.000000 3 H 1.768866 1.089503 0.000000 4 H 1.770345 1.086707 1.767893 0.000000 5 C 2.152229 1.515284 2.154417 2.140964 0.000000 6 H 2.511815 2.159250 3.063510 2.476528 1.091606 7 C 2.753628 2.509562 2.755665 3.453260 1.536739 8 H 3.121936 2.750594 2.547084 3.734633 2.145588 9 C 2.665841 3.004828 3.364600 3.994256 2.518234 10 H 2.936034 3.412320 4.033020 4.237813 2.850404 11 C 3.138435 3.675103 3.711707 4.717578 3.665402 12 H 3.721381 4.030179 3.793855 5.110453 3.976431 13 H 2.671238 3.392476 3.376406 4.353876 3.828477 14 H 4.001896 4.651635 4.772387 5.656636 4.571133 15 O 3.301845 2.343113 2.599415 2.578409 1.416995 16 O 4.404318 3.574462 3.992884 3.707216 2.316114 17 H 4.670636 3.929616 4.253794 4.292778 2.520274 18 O 4.060696 3.724657 4.037845 4.501448 2.364776 19 O 5.034865 4.797815 4.895447 5.692935 3.619874 20 H 5.255933 5.193699 5.414067 6.101493 4.037195 6 7 8 9 10 6 H 0.000000 7 C 2.164651 0.000000 8 H 3.049816 1.092099 0.000000 9 C 2.786683 1.479190 2.134506 0.000000 10 H 2.688289 2.195517 3.089171 1.083422 0.000000 11 C 4.118344 2.601205 2.695758 1.479860 2.224339 12 H 4.631667 2.747375 2.421390 2.132856 3.082509 13 H 4.308254 3.142939 3.181943 2.143850 2.746656 14 H 4.860409 3.457825 3.659738 2.135663 2.491385 15 O 2.046623 2.434349 2.630098 3.754095 4.170297 16 O 2.367361 3.078977 3.493270 4.372975 4.570681 17 H 2.673058 2.756471 3.125783 4.080309 4.346113 18 O 2.599028 1.441422 2.054371 2.408257 2.765176 19 O 3.976364 2.310791 2.442124 2.886311 3.399259 20 H 4.202970 2.704550 3.063201 2.816988 3.098705 11 12 13 14 15 11 C 0.000000 12 H 1.090080 0.000000 13 H 1.097328 1.758320 0.000000 14 H 1.090096 1.770783 1.752394 0.000000 15 O 4.829781 4.905698 5.025342 5.785068 0.000000 16 O 5.653458 5.773261 6.026648 6.481019 1.424414 17 H 5.342137 5.369060 5.873169 6.110842 1.868668 18 O 3.629965 3.694609 4.390242 4.244963 2.776385 19 O 3.678111 3.453306 4.636084 4.108276 3.969110 20 H 3.593464 3.545946 4.627328 3.780940 4.609461 16 17 18 19 20 16 O 0.000000 17 H 0.966948 0.000000 18 O 2.722499 2.037884 0.000000 19 O 3.950755 3.112827 1.424753 0.000000 20 H 4.525840 3.727897 1.864685 0.961861 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 0.286539 -2.622046 0.387651 2 6 0 -0.587483 -2.230166 -0.129639 3 1 0 -0.424850 -2.319048 -1.203262 4 1 0 -1.454589 -2.826594 0.141162 5 6 0 -0.824466 -0.783583 0.254190 6 1 0 -1.023086 -0.693917 1.323822 7 6 0 0.388126 0.081985 -0.122612 8 1 0 0.504625 0.052385 -1.208076 9 6 0 1.632782 -0.327840 0.563592 10 1 0 1.620759 -0.329814 1.646946 11 6 0 2.817441 -0.847336 -0.155222 12 1 0 2.873917 -0.445505 -1.166961 13 1 0 2.790633 -1.940627 -0.245353 14 1 0 3.741661 -0.602904 0.368590 15 8 0 -1.979615 -0.374105 -0.457031 16 8 0 -2.606736 0.695538 0.244068 17 1 0 -2.011951 1.428506 0.034363 18 8 0 0.015695 1.426857 0.238373 19 8 0 0.943935 2.309470 -0.385552 20 1 0 1.551723 2.479121 0.340388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9432606 1.2897781 0.8316598 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 504.1095130905 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 = 504.0979393027 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000164 -0.000460 -0.004573 Ang= 0.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000244 0.000975 0.009524 Ang= -1.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -497.836938472 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0057 = 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 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 0.000093581 -0.000431923 0.000105556 2 6 -0.000090703 -0.000719348 0.000453563 3 1 0.000132022 -0.000241274 -0.000577455 4 1 -0.000308863 -0.000614875 -0.000058497 5 6 -0.000139932 -0.001171471 -0.002035876 6 1 -0.000204856 0.000173033 0.000675028 7 6 -0.002535981 0.002099241 0.002003242 8 1 0.000041554 -0.000129932 -0.000765215 9 6 0.001702162 0.000238094 0.000548265 10 1 -0.000099449 0.000031916 0.000659991 11 6 0.000377938 -0.000120614 0.000143559 12 1 0.000122533 0.000124285 -0.000484710 13 1 0.000147465 -0.000701695 -0.000262511 14 1 0.000608909 -0.000142420 0.000103423 15 8 -0.001118303 0.000844624 0.002344887 16 8 0.000586250 -0.001086219 -0.002251131 17 1 -0.000558656 0.001312047 0.001018467 18 8 0.001571630 -0.000374670 -0.003565563 19 8 -0.002150387 -0.000317906 0.001858759 20 1 0.001823087 0.001229107 0.000086218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565563 RMS 0.001110126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003991382 RMS 0.000919087 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00396 0.00587 0.00862 0.00880 Eigenvalues --- 0.00895 0.00902 0.01008 0.03066 0.04344 Eigenvalues --- 0.04735 0.05128 0.05644 0.05691 0.05741 Eigenvalues --- 0.07161 0.07225 0.07484 0.08134 0.13892 Eigenvalues --- 0.15926 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16053 0.16563 0.17817 Eigenvalues --- 0.19599 0.20563 0.22000 0.24221 0.25050 Eigenvalues --- 0.28091 0.29817 0.32796 0.33171 0.33364 Eigenvalues --- 0.33974 0.34022 0.34034 0.34091 0.34197 Eigenvalues --- 0.34321 0.34582 0.34892 0.36573 0.37248 Eigenvalues --- 0.38359 0.40833 0.51488 0.52572 RFO step: Lambda=-4.57311765D-04 EMin= 2.38914164D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.02726195 RMS(Int)= 0.00028079 Iteration 2 RMS(Cart)= 0.00042502 RMS(Int)= 0.00001427 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05718 0.00028 0.00000 -0.00065 -0.00065 2.05653 R2 2.05886 0.00061 0.00000 0.00034 0.00034 2.05920 R3 2.05358 0.00057 0.00000 0.00006 0.00006 2.05364 R4 2.86347 0.00190 0.00000 0.00453 0.00453 2.86800 R5 2.06284 0.00071 0.00000 0.00105 0.00105 2.06389 R6 2.90402 0.00229 0.00000 0.00470 0.00470 2.90872 R7 2.67773 0.00064 0.00000 -0.00188 -0.00188 2.67585 R8 2.06377 0.00077 0.00000 0.00128 0.00128 2.06505 R9 2.79526 0.00289 0.00000 0.00724 0.00724 2.80250 R10 2.72389 -0.00024 0.00000 -0.00522 -0.00522 2.71868 R11 2.04737 0.00066 0.00000 0.00051 0.00051 2.04788 R12 2.79653 0.00155 0.00000 0.00221 0.00221 2.79874 R13 2.05995 0.00050 0.00000 -0.00010 -0.00010 2.05985 R14 2.07365 0.00072 0.00000 0.00049 0.00049 2.07414 R15 2.05998 0.00053 0.00000 -0.00015 -0.00015 2.05983 R16 2.69175 -0.00045 0.00000 -0.00779 -0.00779 2.68397 R17 1.82727 0.00044 0.00000 -0.00205 -0.00205 1.82521 R18 2.69239 -0.00048 0.00000 -0.00921 -0.00921 2.68318 R19 1.81765 0.00142 0.00000 -0.00040 -0.00040 1.81725 A1 1.89551 -0.00023 0.00000 -0.00140 -0.00140 1.89412 A2 1.90143 -0.00039 0.00000 -0.00233 -0.00234 1.89910 A3 1.92715 0.00035 0.00000 0.00242 0.00242 1.92957 A4 1.89642 -0.00031 0.00000 -0.00181 -0.00181 1.89460 A5 1.92926 0.00013 0.00000 -0.00020 -0.00020 1.92906 A6 1.91351 0.00042 0.00000 0.00317 0.00317 1.91668 A7 1.93380 -0.00019 0.00000 -0.00168 -0.00167 1.93212 A8 1.93071 0.00061 0.00000 0.00551 0.00550 1.93621 A9 1.85067 -0.00009 0.00000 0.00424 0.00422 1.85489 A10 1.91513 -0.00018 0.00000 -0.00350 -0.00350 1.91163 A11 1.89626 -0.00017 0.00000 -0.00573 -0.00573 1.89053 A12 1.93630 0.00001 0.00000 0.00122 0.00119 1.93749 A13 1.88874 -0.00033 0.00000 -0.00529 -0.00529 1.88345 A14 1.97595 0.00020 0.00000 0.00206 0.00203 1.97797 A15 1.83407 0.00044 0.00000 0.00589 0.00587 1.83994 A16 1.94316 -0.00011 0.00000 -0.00419 -0.00419 1.93897 A17 1.87734 -0.00023 0.00000 -0.00254 -0.00253 1.87481 A18 1.93878 0.00003 0.00000 0.00420 0.00418 1.94296 A19 2.04322 -0.00024 0.00000 -0.00172 -0.00178 2.04144 A20 2.14781 0.00027 0.00000 -0.00038 -0.00045 2.14736 A21 2.08742 -0.00005 0.00000 0.00020 0.00013 2.08755 A22 1.94217 0.00003 0.00000 -0.00070 -0.00070 1.94146 A23 1.94990 0.00022 0.00000 0.00023 0.00023 1.95013 A24 1.94614 0.00040 0.00000 0.00325 0.00325 1.94939 A25 1.86743 -0.00022 0.00000 -0.00169 -0.00169 1.86573 A26 1.89590 -0.00018 0.00000 -0.00016 -0.00016 1.89574 A27 1.85833 -0.00030 0.00000 -0.00114 -0.00114 1.85718 A28 1.90590 0.00301 0.00000 0.01511 0.01511 1.92101 A29 1.76366 0.00307 0.00000 0.02468 0.02468 1.78834 A30 1.87547 0.00399 0.00000 0.01865 0.01865 1.89412 A31 1.76240 0.00305 0.00000 0.02283 0.02283 1.78523 D1 -1.07883 -0.00008 0.00000 0.01040 0.01040 -1.06843 D2 1.04909 -0.00003 0.00000 0.00857 0.00857 1.05766 D3 -3.13332 0.00028 0.00000 0.01565 0.01566 -3.11766 D4 3.10649 -0.00010 0.00000 0.01070 0.01070 3.11719 D5 -1.04877 -0.00005 0.00000 0.00888 0.00887 -1.03990 D6 1.05200 0.00025 0.00000 0.01596 0.01597 1.06796 D7 1.01627 -0.00007 0.00000 0.01105 0.01105 1.02733 D8 -3.13899 -0.00002 0.00000 0.00923 0.00922 -3.12976 D9 -1.03822 0.00028 0.00000 0.01631 0.01632 -1.02190 D10 1.09852 -0.00005 0.00000 -0.03292 -0.03291 1.06561 D11 -1.06413 0.00019 0.00000 -0.02504 -0.02503 -1.08916 D12 3.10026 -0.00026 0.00000 -0.03534 -0.03534 3.06492 D13 -3.04581 -0.00002 0.00000 -0.03374 -0.03373 -3.07954 D14 1.07473 0.00023 0.00000 -0.02586 -0.02585 1.04888 D15 -1.04407 -0.00022 0.00000 -0.03615 -0.03616 -1.08023 D16 -0.95030 -0.00034 0.00000 -0.04238 -0.04237 -0.99268 D17 -3.11295 -0.00009 0.00000 -0.03450 -0.03449 3.13574 D18 1.05144 -0.00054 0.00000 -0.04479 -0.04480 1.00663 D19 2.69746 -0.00067 0.00000 -0.01523 -0.01523 2.68223 D20 0.61811 -0.00031 0.00000 -0.01260 -0.01260 0.60551 D21 -1.48859 0.00002 0.00000 -0.00532 -0.00533 -1.49392 D22 -1.01136 -0.00038 0.00000 -0.00781 -0.00782 -1.01918 D23 2.02511 -0.00052 0.00000 -0.02882 -0.02882 1.99629 D24 3.13925 0.00000 0.00000 0.00077 0.00076 3.14002 D25 -0.10746 -0.00015 0.00000 -0.02024 -0.02024 -0.12770 D26 1.04740 0.00034 0.00000 0.00397 0.00397 1.05137 D27 -2.19932 0.00019 0.00000 -0.01704 -0.01703 -2.21635 D28 -2.89106 0.00010 0.00000 -0.01755 -0.01753 -2.90859 D29 -0.88140 -0.00018 0.00000 -0.02191 -0.02191 -0.90330 D30 1.24920 -0.00044 0.00000 -0.02616 -0.02617 1.22303 D31 0.49542 0.00009 0.00000 0.01906 0.01906 0.51448 D32 -1.59069 0.00020 0.00000 0.02153 0.02154 -1.56915 D33 2.61525 0.00016 0.00000 0.02063 0.02064 2.63589 D34 -2.75384 -0.00007 0.00000 -0.00258 -0.00258 -2.75642 D35 1.44323 0.00004 0.00000 -0.00010 -0.00011 1.44313 D36 -0.63401 0.00000 0.00000 -0.00100 -0.00101 -0.63501 D37 1.31270 -0.00044 0.00000 -0.01056 -0.01056 1.30214 D38 -1.71349 0.00006 0.00000 0.02531 0.02531 -1.68818 Item Value Threshold Converged? Maximum Force 0.003991 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.114646 0.001800 NO RMS Displacement 0.027397 0.001200 NO Predicted change in Energy=-2.333694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.288884 -2.639898 0.348145 2 6 0 -0.581148 -2.235399 -0.165422 3 1 0 -0.414210 -2.308872 -1.239730 4 1 0 -1.450016 -2.835521 0.091331 5 6 0 -0.815289 -0.791520 0.239237 6 1 0 -1.007419 -0.717441 1.311813 7 6 0 0.394712 0.085900 -0.128530 8 1 0 0.523890 0.042937 -1.212793 9 6 0 1.640441 -0.307508 0.573423 10 1 0 1.618321 -0.296874 1.656837 11 6 0 2.825963 -0.850337 -0.128949 12 1 0 2.894680 -0.462467 -1.145310 13 1 0 2.786516 -1.944437 -0.206982 14 1 0 3.750213 -0.612314 0.397588 15 8 0 -1.977171 -0.369250 -0.451251 16 8 0 -2.617571 0.675917 0.266208 17 1 0 -2.040924 1.431214 0.093312 18 8 0 0.007988 1.430583 0.206165 19 8 0 0.937268 2.327379 -0.383963 20 1 0 1.542785 2.501919 0.342434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088268 0.000000 3 H 1.767843 1.089681 0.000000 4 H 1.768614 1.086738 1.766912 0.000000 5 C 2.155820 1.517682 2.156517 2.145390 0.000000 6 H 2.510955 2.160585 3.065114 2.484297 1.092164 7 C 2.769187 2.518352 2.761169 3.462090 1.539228 8 H 3.112774 2.740239 2.532146 3.725932 2.144321 9 C 2.705088 3.032839 3.393313 4.021715 2.525185 10 H 2.994969 3.451981 4.070556 4.279046 2.859498 11 C 3.141165 3.678061 3.722886 4.719479 3.660292 12 H 3.709689 4.023040 3.790367 5.102652 3.973552 13 H 2.651414 3.380465 3.382902 4.339496 3.808061 14 H 4.011775 4.659622 4.785555 5.663818 4.571761 15 O 3.306037 2.347997 2.612791 2.579686 1.415999 16 O 4.410082 3.578978 4.003949 3.704587 2.324289 17 H 4.697541 3.954989 4.290855 4.307459 2.542443 18 O 4.082631 3.731565 4.031425 4.509834 2.369941 19 O 5.062630 4.813761 4.904452 5.707939 3.631441 20 H 5.292502 5.216435 5.429252 6.124392 4.051901 6 7 8 9 10 6 H 0.000000 7 C 2.164698 0.000000 8 H 3.049053 1.092776 0.000000 9 C 2.779286 1.483020 2.135431 0.000000 10 H 2.681498 2.198016 3.089989 1.083692 0.000000 11 C 4.097349 2.605287 2.696700 1.481030 2.225702 12 H 4.618316 2.753977 2.425001 2.133347 3.083593 13 H 4.266872 3.138335 3.175025 2.145240 2.748266 14 H 4.845815 3.467519 3.664947 2.138916 2.496031 15 O 2.042071 2.436624 2.646725 3.760437 4.168554 16 O 2.372199 3.094800 3.529432 4.380887 4.563218 17 H 2.677610 2.791309 3.195543 4.099525 4.338315 18 O 2.620595 1.438662 2.050649 2.412621 2.771593 19 O 3.991039 2.320310 2.465059 2.890272 3.393436 20 H 4.219895 2.716068 3.082770 2.820598 3.092993 11 12 13 14 15 11 C 0.000000 12 H 1.090025 0.000000 13 H 1.097588 1.757383 0.000000 14 H 1.090016 1.770572 1.751790 0.000000 15 O 4.837914 4.921924 5.023304 5.795044 0.000000 16 O 5.667244 5.802863 6.024476 6.498113 1.420294 17 H 5.379726 5.429585 5.898251 6.148646 1.882095 18 O 3.640862 3.707170 4.391089 4.267823 2.759067 19 O 3.705412 3.492041 4.658267 4.143100 3.971182 20 H 3.620271 3.581701 4.649602 3.817620 4.611251 16 17 18 19 20 16 O 0.000000 17 H 0.965862 0.000000 18 O 2.732524 2.052018 0.000000 19 O 3.973277 3.146510 1.419879 0.000000 20 H 4.544079 3.748525 1.876681 0.961648 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 0.284295 -2.640077 0.359694 2 6 0 -0.586172 -2.236226 -0.153646 3 1 0 -0.421598 -2.314192 -1.228003 4 1 0 -1.455444 -2.833958 0.107281 5 6 0 -0.817193 -0.790397 0.245808 6 1 0 -1.006961 -0.711792 1.318483 7 6 0 0.393416 0.083653 -0.127937 8 1 0 0.520258 0.036217 -1.212289 9 6 0 1.639990 -0.308959 0.572961 10 1 0 1.620154 -0.294025 1.656369 11 6 0 2.823184 -0.856424 -0.129739 12 1 0 2.890385 -0.472667 -1.147761 13 1 0 2.781851 -1.950759 -0.203378 14 1 0 3.748907 -0.617792 0.393927 15 8 0 -1.979850 -0.369011 -0.443914 16 8 0 -2.617103 0.679984 0.270756 17 1 0 -2.039630 1.433681 0.093683 18 8 0 0.009510 1.430253 0.202264 19 8 0 0.938963 2.323248 -0.393331 20 1 0 1.546273 2.499688 0.331108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9317198 1.2850420 0.8275058 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 503.3836966531 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 = 503.3721447485 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000364 0.000053 -0.001077 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.837050528 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0057 = 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 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 0.000445544 -0.000062006 0.000339964 2 6 0.000036415 0.000736993 -0.000293286 3 1 0.000074027 -0.000160578 -0.000508100 4 1 -0.000480397 -0.000111813 0.000198775 5 6 -0.000418487 0.000783465 0.001301940 6 1 0.000060065 -0.000092095 0.000674323 7 6 0.000582156 0.001089057 -0.000954179 8 1 0.000366489 -0.000119624 -0.000737294 9 6 0.000026214 -0.000097519 0.000144679 10 1 0.000055068 0.000175106 0.000547162 11 6 -0.000193150 -0.000088132 0.000091220 12 1 0.000144709 0.000203300 -0.000547170 13 1 -0.000000153 -0.000576998 -0.000176058 14 1 0.000386323 0.000079920 0.000290316 15 8 -0.000502339 0.000314289 -0.001597108 16 8 -0.001446802 -0.001457970 0.001581611 17 1 0.001852010 0.000356083 -0.001267161 18 8 -0.000612574 -0.000270938 0.001587484 19 8 -0.001108046 -0.000339216 -0.002489459 20 1 0.000732928 -0.000361324 0.001812341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489459 RMS 0.000798209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002917338 RMS 0.000614658 Search for a local minimum. Step number 5 out of a maximum of 98 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 3 2 4 5 DE= -1.12D-04 DEPred=-2.33D-04 R= 4.80D-01 Trust test= 4.80D-01 RLast= 1.42D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00261 0.00394 0.00559 0.00827 0.00880 Eigenvalues --- 0.00889 0.00903 0.00968 0.02944 0.04299 Eigenvalues --- 0.04824 0.05091 0.05635 0.05712 0.05831 Eigenvalues --- 0.07144 0.07220 0.07610 0.08183 0.15612 Eigenvalues --- 0.15902 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16024 0.16514 0.17925 0.18632 Eigenvalues --- 0.19660 0.21224 0.22047 0.24056 0.25302 Eigenvalues --- 0.28404 0.29637 0.32710 0.33186 0.33317 Eigenvalues --- 0.33972 0.34032 0.34036 0.34114 0.34219 Eigenvalues --- 0.34347 0.34690 0.35276 0.37215 0.37779 Eigenvalues --- 0.38599 0.41136 0.51876 0.53542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.21540470D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66561 0.33439 Iteration 1 RMS(Cart)= 0.02152916 RMS(Int)= 0.00024360 Iteration 2 RMS(Cart)= 0.00025676 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 0.00054 0.00022 0.00106 0.00128 2.05780 R2 2.05920 0.00052 -0.00011 0.00148 0.00137 2.06057 R3 2.05364 0.00049 -0.00002 0.00133 0.00131 2.05495 R4 2.86800 -0.00030 -0.00151 0.00179 0.00028 2.86828 R5 2.06389 0.00065 -0.00035 0.00193 0.00158 2.06547 R6 2.90872 0.00023 -0.00157 0.00360 0.00203 2.91074 R7 2.67585 0.00047 0.00063 0.00070 0.00133 2.67718 R8 2.06505 0.00078 -0.00043 0.00228 0.00185 2.06690 R9 2.80250 0.00060 -0.00242 0.00472 0.00230 2.80480 R10 2.71868 -0.00043 0.00174 -0.00200 -0.00026 2.71842 R11 2.04788 0.00055 -0.00017 0.00156 0.00139 2.04928 R12 2.79874 0.00057 -0.00074 0.00267 0.00193 2.80068 R13 2.05985 0.00059 0.00003 0.00144 0.00148 2.06133 R14 2.07414 0.00059 -0.00016 0.00176 0.00159 2.07573 R15 2.05983 0.00049 0.00005 0.00126 0.00131 2.06114 R16 2.68397 -0.00083 0.00260 -0.00342 -0.00082 2.68315 R17 1.82521 0.00161 0.00069 0.00173 0.00241 1.82763 R18 2.68318 -0.00041 0.00308 -0.00292 0.00016 2.68334 R19 1.81725 0.00176 0.00013 0.00272 0.00286 1.82011 A1 1.89412 0.00002 0.00047 -0.00018 0.00029 1.89440 A2 1.89910 0.00019 0.00078 -0.00077 0.00002 1.89912 A3 1.92957 -0.00023 -0.00081 0.00002 -0.00079 1.92878 A4 1.89460 0.00003 0.00061 -0.00061 0.00000 1.89460 A5 1.92906 0.00028 0.00007 0.00155 0.00162 1.93068 A6 1.91668 -0.00030 -0.00106 -0.00006 -0.00112 1.91556 A7 1.93212 0.00002 0.00056 -0.00087 -0.00032 1.93181 A8 1.93621 0.00001 -0.00184 0.00140 -0.00044 1.93577 A9 1.85489 -0.00025 -0.00141 -0.00041 -0.00182 1.85307 A10 1.91163 -0.00008 0.00117 -0.00112 0.00005 1.91167 A11 1.89053 0.00025 0.00192 0.00039 0.00230 1.89284 A12 1.93749 0.00005 -0.00040 0.00063 0.00025 1.93774 A13 1.88345 0.00034 0.00177 -0.00035 0.00142 1.88487 A14 1.97797 0.00001 -0.00068 -0.00030 -0.00097 1.97701 A15 1.83994 -0.00096 -0.00196 -0.00175 -0.00371 1.83623 A16 1.93897 -0.00025 0.00140 -0.00184 -0.00044 1.93853 A17 1.87481 0.00040 0.00085 0.00240 0.00324 1.87805 A18 1.94296 0.00044 -0.00140 0.00196 0.00057 1.94352 A19 2.04144 0.00004 0.00060 -0.00085 -0.00024 2.04120 A20 2.14736 -0.00008 0.00015 -0.00021 -0.00005 2.14732 A21 2.08755 0.00004 -0.00004 -0.00016 -0.00019 2.08736 A22 1.94146 0.00012 0.00024 0.00033 0.00057 1.94203 A23 1.95013 0.00011 -0.00008 0.00083 0.00075 1.95088 A24 1.94939 -0.00010 -0.00109 0.00091 -0.00018 1.94921 A25 1.86573 -0.00011 0.00057 -0.00118 -0.00061 1.86512 A26 1.89574 -0.00003 0.00005 -0.00040 -0.00035 1.89539 A27 1.85718 0.00000 0.00038 -0.00064 -0.00026 1.85693 A28 1.92101 -0.00224 -0.00505 0.00010 -0.00495 1.91606 A29 1.78834 -0.00292 -0.00825 -0.00210 -0.01035 1.77799 A30 1.89412 -0.00152 -0.00624 0.00366 -0.00257 1.89155 A31 1.78523 -0.00163 -0.00763 0.00279 -0.00484 1.78039 D1 -1.06843 0.00013 -0.00348 0.00604 0.00256 -1.06587 D2 1.05766 0.00006 -0.00286 0.00497 0.00210 1.05976 D3 -3.11766 -0.00003 -0.00524 0.00627 0.00103 -3.11663 D4 3.11719 0.00007 -0.00358 0.00524 0.00166 3.11885 D5 -1.03990 -0.00001 -0.00297 0.00417 0.00120 -1.03870 D6 1.06796 -0.00010 -0.00534 0.00547 0.00013 1.06809 D7 1.02733 0.00003 -0.00370 0.00506 0.00136 1.02869 D8 -3.12976 -0.00004 -0.00308 0.00399 0.00091 -3.12886 D9 -1.02190 -0.00013 -0.00546 0.00529 -0.00017 -1.02207 D10 1.06561 -0.00003 0.01101 0.01345 0.02445 1.09006 D11 -1.08916 0.00003 0.00837 0.01626 0.02463 -1.06453 D12 3.06492 0.00013 0.01182 0.01519 0.02701 3.09193 D13 -3.07954 -0.00005 0.01128 0.01252 0.02380 -3.05575 D14 1.04888 0.00001 0.00865 0.01532 0.02397 1.07285 D15 -1.08023 0.00011 0.01209 0.01426 0.02635 -1.05388 D16 -0.99268 0.00025 0.01417 0.01267 0.02684 -0.96584 D17 3.13574 0.00030 0.01153 0.01548 0.02702 -3.12043 D18 1.00663 0.00040 0.01498 0.01441 0.02940 1.03603 D19 2.68223 0.00038 0.00509 0.00480 0.00990 2.69213 D20 0.60551 0.00036 0.00421 0.00585 0.01006 0.61558 D21 -1.49392 0.00026 0.00178 0.00660 0.00838 -1.48553 D22 -1.01918 0.00034 0.00262 -0.00509 -0.00247 -1.02165 D23 1.99629 0.00030 0.00964 -0.01635 -0.00671 1.98957 D24 3.14002 0.00007 -0.00026 -0.00304 -0.00330 3.13672 D25 -0.12770 0.00003 0.00677 -0.01431 -0.00754 -0.13524 D26 1.05137 -0.00058 -0.00133 -0.00616 -0.00748 1.04388 D27 -2.21635 -0.00061 0.00570 -0.01742 -0.01173 -2.22808 D28 -2.90859 -0.00001 0.00586 0.00000 0.00586 -2.90273 D29 -0.90330 0.00011 0.00733 -0.00015 0.00717 -0.89613 D30 1.22303 0.00034 0.00875 0.00035 0.00911 1.23214 D31 0.51448 0.00010 -0.00637 0.01465 0.00827 0.52275 D32 -1.56915 0.00008 -0.00720 0.01536 0.00816 -1.56100 D33 2.63589 0.00008 -0.00690 0.01500 0.00810 2.64399 D34 -2.75642 0.00007 0.00086 0.00305 0.00391 -2.75251 D35 1.44313 0.00004 0.00004 0.00376 0.00380 1.44693 D36 -0.63501 0.00004 0.00034 0.00340 0.00374 -0.63127 D37 1.30214 0.00019 0.00353 -0.01287 -0.00934 1.29280 D38 -1.68818 0.00031 -0.00846 0.04400 0.03554 -1.65265 Item Value Threshold Converged? Maximum Force 0.002917 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.073042 0.001800 NO RMS Displacement 0.021519 0.001200 NO Predicted change in Energy=-7.412167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.294913 -2.628359 0.377762 2 6 0 -0.572120 -2.232932 -0.149200 3 1 0 -0.393498 -2.315664 -1.221689 4 1 0 -1.441279 -2.835274 0.104280 5 6 0 -0.818276 -0.787114 0.241727 6 1 0 -1.020220 -0.705807 1.312828 7 6 0 0.391090 0.094468 -0.122652 8 1 0 0.516169 0.064317 -1.208815 9 6 0 1.640511 -0.308647 0.569741 10 1 0 1.623737 -0.307953 1.654041 11 6 0 2.820010 -0.852910 -0.143732 12 1 0 2.889199 -0.453146 -1.156285 13 1 0 2.771969 -1.946448 -0.235478 14 1 0 3.748415 -0.628666 0.382975 15 8 0 -1.976178 -0.378872 -0.465128 16 8 0 -2.619021 0.676404 0.234265 17 1 0 -2.029843 1.422038 0.054659 18 8 0 0.003242 1.433118 0.233643 19 8 0 0.924218 2.338245 -0.356984 20 1 0 1.554877 2.477214 0.357604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088943 0.000000 3 H 1.769161 1.090404 0.000000 4 H 1.769737 1.087431 1.768059 0.000000 5 C 2.155894 1.517830 2.158353 2.145224 0.000000 6 H 2.510005 2.161118 3.067278 2.484453 1.093000 7 C 2.770099 2.518981 2.762643 3.463013 1.540299 8 H 3.133159 2.753999 2.547935 3.736770 2.147033 9 C 2.688597 3.019186 3.372615 4.012223 2.526293 10 H 2.962928 3.432056 4.045981 4.264204 2.861408 11 C 3.130541 3.662108 3.691649 4.706364 3.659239 12 H 3.716877 4.020272 3.774832 5.100647 3.976348 13 H 2.641377 3.357447 3.336033 4.319364 3.802846 14 H 3.990674 4.639386 4.751458 5.646212 4.571621 15 O 3.305829 2.347068 2.613125 2.577645 1.416701 16 O 4.408294 3.577860 4.003151 3.706191 2.320479 17 H 4.681303 3.940218 4.275173 4.298090 2.526508 18 O 4.074486 3.730621 4.040886 4.508054 2.367359 19 O 5.059944 4.814339 4.913549 5.707332 3.628030 20 H 5.258783 5.192923 5.409438 6.104397 4.037465 6 7 8 9 10 6 H 0.000000 7 C 2.166296 0.000000 8 H 3.051601 1.093757 0.000000 9 C 2.790951 1.484238 2.136939 0.000000 10 H 2.695408 2.199545 3.092125 1.084430 0.000000 11 C 4.109814 2.607225 2.698776 1.482054 2.227114 12 H 4.630758 2.758411 2.429362 2.135244 3.085516 13 H 4.279853 3.137938 3.174775 2.147317 2.751978 14 H 4.859059 3.471342 3.668983 2.140222 2.496542 15 O 2.044962 2.438298 2.638424 3.762489 4.177953 16 O 2.372756 3.086552 3.505216 4.384801 4.581017 17 H 2.670216 2.766731 3.149913 4.090486 4.347360 18 O 2.605210 1.438526 2.053630 2.413992 2.770354 19 O 3.979367 2.318118 2.462289 2.894465 3.396456 20 H 4.204189 2.694908 3.058538 2.795238 3.072889 11 12 13 14 15 11 C 0.000000 12 H 1.090808 0.000000 13 H 1.098431 1.758289 0.000000 14 H 1.090707 1.771547 1.752849 0.000000 15 O 4.830262 4.914785 5.005491 5.792464 0.000000 16 O 5.662573 5.792236 6.013550 6.501504 1.419860 17 H 5.360581 5.401822 5.872672 6.140150 1.875189 18 O 3.647262 3.717344 4.394018 4.277800 2.773029 19 O 3.717926 3.505981 4.667713 4.162474 3.975766 20 H 3.597448 3.557989 4.626213 3.802465 4.615460 16 17 18 19 20 16 O 0.000000 17 H 0.967139 0.000000 18 O 2.729263 2.040978 0.000000 19 O 3.958008 3.120154 1.419962 0.000000 20 H 4.547478 3.749053 1.874320 0.963161 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 0.305051 -2.627077 0.395616 2 6 0 -0.566009 -2.237819 -0.129296 3 1 0 -0.393193 -2.327846 -1.202147 4 1 0 -1.432079 -2.840646 0.133436 5 6 0 -0.813915 -0.789872 0.252540 6 1 0 -1.010057 -0.701344 1.324147 7 6 0 0.390968 0.092298 -0.125025 8 1 0 0.510022 0.054608 -1.211630 9 6 0 1.645359 -0.302418 0.563208 10 1 0 1.634679 -0.293906 1.647552 11 6 0 2.822313 -0.848663 -0.152950 12 1 0 2.884715 -0.456068 -1.168744 13 1 0 2.776747 -1.942963 -0.236507 14 1 0 3.753047 -0.618105 0.366875 15 8 0 -1.976885 -0.389888 -0.450707 16 8 0 -2.618668 0.668697 0.244645 17 1 0 -2.032551 1.414593 0.056328 18 8 0 0.001470 1.432447 0.223755 19 8 0 0.916633 2.335744 -0.378593 20 1 0 1.550918 2.481591 0.331401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281495 1.2892464 0.8278692 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 503.4762663679 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 = 503.4646848910 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000077 -0.000314 -0.002840 Ang= 0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.837127900 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0057 = 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 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 0.000029450 -0.000013649 0.000079296 2 6 0.000031995 0.000224418 -0.000142186 3 1 0.000023864 -0.000031641 -0.000036223 4 1 -0.000096120 0.000051741 0.000019867 5 6 -0.000044363 -0.000264695 0.000340478 6 1 0.000065988 -0.000000174 0.000050761 7 6 -0.000015157 0.000227520 -0.000382392 8 1 0.000098772 -0.000014710 -0.000034104 9 6 0.000142592 0.000234175 0.000119644 10 1 0.000074060 0.000155484 0.000053272 11 6 -0.000170705 -0.000132073 0.000079200 12 1 0.000035713 0.000053221 -0.000095082 13 1 -0.000078198 -0.000029933 -0.000106039 14 1 -0.000047669 0.000001171 0.000084224 15 8 0.000308788 -0.000505926 -0.000604865 16 8 -0.000507133 0.000233153 0.000491394 17 1 0.000188552 0.000322757 -0.000060917 18 8 -0.000123909 -0.000549759 0.000355467 19 8 -0.000109253 0.000070398 -0.000645103 20 1 0.000192732 -0.000031475 0.000433307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645103 RMS 0.000232038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771087 RMS 0.000142263 Search for a local minimum. Step number 6 out of a maximum of 98 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 3 2 4 5 6 DE= -7.74D-05 DEPred=-7.41D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 4.2426D-01 2.7985D-01 Trust test= 1.04D+00 RLast= 9.33D-02 DXMaxT set to 2.80D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00282 0.00383 0.00540 0.00749 0.00879 Eigenvalues --- 0.00902 0.00909 0.00989 0.03075 0.04336 Eigenvalues --- 0.04842 0.05090 0.05624 0.05713 0.05770 Eigenvalues --- 0.07142 0.07213 0.07590 0.08174 0.15816 Eigenvalues --- 0.15916 0.15955 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16095 0.16511 0.17837 0.18665 Eigenvalues --- 0.19651 0.20994 0.21891 0.24793 0.25386 Eigenvalues --- 0.28280 0.29957 0.32685 0.33127 0.33490 Eigenvalues --- 0.33959 0.34028 0.34035 0.34088 0.34182 Eigenvalues --- 0.34295 0.34426 0.34809 0.36995 0.37689 Eigenvalues --- 0.40493 0.41446 0.51349 0.52221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.29826360D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00006 -0.02692 0.02686 Iteration 1 RMS(Cart)= 0.00849391 RMS(Int)= 0.00003039 Iteration 2 RMS(Cart)= 0.00005799 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 0.00007 0.00002 0.00033 0.00035 2.05815 R2 2.06057 0.00004 -0.00001 0.00034 0.00033 2.06090 R3 2.05495 0.00005 0.00000 0.00034 0.00033 2.05528 R4 2.86828 -0.00020 -0.00012 -0.00046 -0.00059 2.86770 R5 2.06547 0.00004 -0.00003 0.00043 0.00041 2.06588 R6 2.91074 0.00002 -0.00013 0.00061 0.00048 2.91123 R7 2.67718 0.00011 0.00005 0.00023 0.00029 2.67746 R8 2.06690 0.00005 -0.00003 0.00053 0.00049 2.06740 R9 2.80480 -0.00005 -0.00019 0.00067 0.00048 2.80528 R10 2.71842 -0.00043 0.00014 -0.00179 -0.00165 2.71677 R11 2.04928 0.00005 -0.00001 0.00039 0.00037 2.04965 R12 2.80068 -0.00015 -0.00006 -0.00007 -0.00012 2.80055 R13 2.06133 0.00011 0.00000 0.00053 0.00054 2.06186 R14 2.07573 0.00004 -0.00001 0.00039 0.00038 2.07611 R15 2.06114 0.00000 0.00000 0.00016 0.00016 2.06130 R16 2.68315 0.00077 0.00021 0.00108 0.00129 2.68443 R17 1.82763 0.00038 0.00006 0.00093 0.00099 1.82861 R18 2.68334 0.00017 0.00025 -0.00048 -0.00024 2.68310 R19 1.82011 0.00044 0.00001 0.00124 0.00125 1.82136 A1 1.89440 0.00000 0.00004 0.00031 0.00034 1.89475 A2 1.89912 0.00006 0.00006 -0.00001 0.00005 1.89917 A3 1.92878 -0.00002 -0.00007 -0.00012 -0.00018 1.92860 A4 1.89460 0.00003 0.00005 0.00003 0.00007 1.89467 A5 1.93068 0.00008 0.00001 0.00089 0.00090 1.93158 A6 1.91556 -0.00015 -0.00009 -0.00109 -0.00118 1.91438 A7 1.93181 0.00000 0.00004 0.00036 0.00041 1.93221 A8 1.93577 0.00003 -0.00015 0.00010 -0.00005 1.93572 A9 1.85307 -0.00001 -0.00011 -0.00047 -0.00059 1.85248 A10 1.91167 0.00002 0.00009 0.00020 0.00030 1.91197 A11 1.89284 0.00005 0.00015 0.00079 0.00094 1.89378 A12 1.93774 -0.00010 -0.00003 -0.00098 -0.00101 1.93672 A13 1.88487 0.00001 0.00014 0.00040 0.00054 1.88541 A14 1.97701 0.00010 -0.00005 -0.00004 -0.00009 1.97691 A15 1.83623 -0.00015 -0.00016 -0.00152 -0.00168 1.83455 A16 1.93853 -0.00004 0.00011 -0.00022 -0.00011 1.93842 A17 1.87805 0.00011 0.00007 0.00189 0.00196 1.88001 A18 1.94352 -0.00004 -0.00011 -0.00043 -0.00054 1.94298 A19 2.04120 0.00013 0.00005 0.00022 0.00026 2.04146 A20 2.14732 -0.00023 0.00001 -0.00135 -0.00134 2.14597 A21 2.08736 0.00010 0.00000 0.00018 0.00016 2.08753 A22 1.94203 0.00004 0.00002 0.00022 0.00024 1.94227 A23 1.95088 -0.00001 -0.00001 0.00003 0.00002 1.95091 A24 1.94921 -0.00011 -0.00009 -0.00044 -0.00053 1.94869 A25 1.86512 -0.00003 0.00005 -0.00054 -0.00050 1.86462 A26 1.89539 0.00004 0.00000 0.00024 0.00024 1.89563 A27 1.85693 0.00008 0.00003 0.00051 0.00054 1.85746 A28 1.91606 -0.00013 -0.00041 -0.00043 -0.00084 1.91522 A29 1.77799 0.00009 -0.00066 0.00036 -0.00031 1.77768 A30 1.89155 -0.00023 -0.00050 -0.00017 -0.00067 1.89088 A31 1.78039 -0.00031 -0.00061 -0.00131 -0.00192 1.77846 D1 -1.06587 0.00005 -0.00028 0.00657 0.00629 -1.05959 D2 1.05976 0.00009 -0.00023 0.00714 0.00691 1.06667 D3 -3.11663 -0.00001 -0.00042 0.00571 0.00529 -3.11134 D4 3.11885 0.00001 -0.00029 0.00568 0.00539 3.12424 D5 -1.03870 0.00005 -0.00024 0.00625 0.00601 -1.03268 D6 1.06809 -0.00005 -0.00043 0.00482 0.00439 1.07249 D7 1.02869 0.00001 -0.00030 0.00578 0.00549 1.03418 D8 -3.12886 0.00006 -0.00025 0.00635 0.00611 -3.12275 D9 -1.02207 -0.00004 -0.00044 0.00493 0.00449 -1.01758 D10 1.09006 -0.00006 0.00089 -0.00745 -0.00656 1.08350 D11 -1.06453 -0.00009 0.00067 -0.00743 -0.00675 -1.07128 D12 3.09193 0.00000 0.00095 -0.00585 -0.00489 3.08704 D13 -3.05575 -0.00003 0.00091 -0.00679 -0.00588 -3.06163 D14 1.07285 -0.00005 0.00070 -0.00677 -0.00607 1.06677 D15 -1.05388 0.00004 0.00097 -0.00519 -0.00421 -1.05809 D16 -0.96584 -0.00001 0.00114 -0.00630 -0.00516 -0.97099 D17 -3.12043 -0.00004 0.00093 -0.00628 -0.00535 -3.12578 D18 1.03603 0.00005 0.00121 -0.00469 -0.00349 1.03254 D19 2.69213 -0.00002 0.00041 -0.00147 -0.00106 2.69107 D20 0.61558 -0.00005 0.00034 -0.00204 -0.00170 0.61387 D21 -1.48553 -0.00004 0.00014 -0.00220 -0.00205 -1.48759 D22 -1.02165 0.00001 0.00021 -0.00730 -0.00709 -1.02874 D23 1.98957 -0.00005 0.00077 -0.01574 -0.01496 1.97461 D24 3.13672 -0.00005 -0.00002 -0.00763 -0.00765 3.12907 D25 -0.13524 -0.00011 0.00054 -0.01606 -0.01552 -0.15076 D26 1.04388 -0.00014 -0.00011 -0.00958 -0.00968 1.03420 D27 -2.22808 -0.00019 0.00046 -0.01801 -0.01756 -2.24563 D28 -2.90273 0.00001 0.00047 -0.00034 0.00013 -2.90260 D29 -0.89613 0.00000 0.00059 0.00023 0.00082 -0.89532 D30 1.23214 0.00000 0.00070 0.00093 0.00163 1.23377 D31 0.52275 0.00008 -0.00051 0.01362 0.01311 0.53586 D32 -1.56100 0.00011 -0.00058 0.01414 0.01356 -1.54744 D33 2.64399 0.00009 -0.00055 0.01377 0.01322 2.65721 D34 -2.75251 0.00003 0.00007 0.00497 0.00504 -2.74747 D35 1.44693 0.00005 0.00000 0.00549 0.00549 1.45242 D36 -0.63127 0.00003 0.00003 0.00512 0.00515 -0.62612 D37 1.29280 0.00004 0.00028 0.00379 0.00408 1.29688 D38 -1.65265 -0.00002 -0.00068 0.00552 0.00484 -1.64780 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.033362 0.001800 NO RMS Displacement 0.008506 0.001200 NO Predicted change in Energy=-1.012998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.297789 -2.628673 0.374391 2 6 0 -0.567592 -2.231114 -0.154060 3 1 0 -0.386186 -2.310737 -1.226494 4 1 0 -1.438107 -2.833498 0.095397 5 6 0 -0.814741 -0.787101 0.241679 6 1 0 -1.014028 -0.708768 1.313718 7 6 0 0.392251 0.097542 -0.124229 8 1 0 0.518459 0.065597 -1.210474 9 6 0 1.642665 -0.300062 0.570096 10 1 0 1.627516 -0.290298 1.654573 11 6 0 2.816586 -0.859458 -0.140731 12 1 0 2.890389 -0.464705 -1.155228 13 1 0 2.757036 -1.952968 -0.228355 14 1 0 3.746903 -0.642441 0.385806 15 8 0 -1.974523 -0.378768 -0.462339 16 8 0 -2.618241 0.673030 0.242846 17 1 0 -2.032248 1.421500 0.061815 18 8 0 -0.000977 1.433859 0.231407 19 8 0 0.916293 2.341862 -0.360269 20 1 0 1.548667 2.479212 0.354011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089127 0.000000 3 H 1.769671 1.090579 0.000000 4 H 1.770064 1.087608 1.768392 0.000000 5 C 2.155626 1.517519 2.158856 2.144231 0.000000 6 H 2.507834 2.161299 3.068088 2.485685 1.093215 7 C 2.773048 2.518894 2.760573 3.462577 1.540555 8 H 3.133621 2.751436 2.542755 3.733390 2.147851 9 C 2.696186 3.023011 3.374431 4.016814 2.526640 10 H 2.979100 3.443315 4.054345 4.277492 2.864909 11 C 3.120866 3.651613 3.680060 4.696275 3.652124 12 H 3.707299 4.010009 3.761497 5.090296 3.972817 13 H 2.620644 3.337070 3.317246 4.298764 3.786525 14 H 3.980155 4.629276 4.739741 5.636434 4.566212 15 O 3.305388 2.346418 2.615196 2.573813 1.416852 16 O 4.407015 3.577254 4.005483 3.702729 2.320473 17 H 4.683020 3.941244 4.277716 4.296410 2.528357 18 O 4.076012 3.728493 4.036813 4.504906 2.365371 19 O 5.062459 4.812124 4.908510 5.703962 3.626186 20 H 5.258859 5.188820 5.402339 6.100212 4.033251 6 7 8 9 10 6 H 0.000000 7 C 2.166898 0.000000 8 H 3.052819 1.094019 0.000000 9 C 2.788912 1.484491 2.137282 0.000000 10 H 2.696118 2.200099 3.092759 1.084626 0.000000 11 C 4.100211 2.606439 2.698418 1.481988 2.227318 12 H 4.625984 2.760394 2.431115 2.135572 3.085489 13 H 4.259923 3.131716 3.170234 2.147427 2.754215 14 H 4.850967 3.472953 3.670460 2.139860 2.495110 15 O 2.045930 2.437787 2.640478 3.762468 4.178975 16 O 2.372685 3.086906 3.509986 4.382844 4.576837 17 H 2.672466 2.768694 3.156469 4.089879 4.342926 18 O 2.605479 1.437653 2.054501 2.413038 2.765883 19 O 3.979286 2.316745 2.462214 2.893606 3.390235 20 H 4.201388 2.690421 3.055238 2.789246 3.060697 11 12 13 14 15 11 C 0.000000 12 H 1.091092 0.000000 13 H 1.098630 1.758352 0.000000 14 H 1.090792 1.772002 1.753428 0.000000 15 O 4.825890 4.914758 4.992044 5.789955 0.000000 16 O 5.659770 5.796038 6.000958 6.501227 1.420541 17 H 5.362367 5.410297 5.865873 6.145193 1.875909 18 O 3.651911 3.726567 4.391880 4.287361 2.767992 19 O 3.729311 3.522191 4.674537 4.180316 3.971028 20 H 3.605428 3.569968 4.630715 3.818111 4.609484 16 17 18 19 20 16 O 0.000000 17 H 0.967661 0.000000 18 O 2.725631 2.038375 0.000000 19 O 3.954956 3.117549 1.419836 0.000000 20 H 4.542881 3.745274 1.873283 0.963825 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 0.319131 -2.626432 0.393646 2 6 0 -0.551587 -2.239034 -0.133584 3 1 0 -0.374918 -2.325834 -1.206252 4 1 0 -1.416652 -2.845442 0.124916 5 6 0 -0.806817 -0.793697 0.252061 6 1 0 -1.001358 -0.708314 1.324433 7 6 0 0.392178 0.096365 -0.126772 8 1 0 0.513251 0.056750 -1.213349 9 6 0 1.648733 -0.287112 0.564407 10 1 0 1.638861 -0.268923 1.648836 11 6 0 2.822997 -0.843952 -0.147857 12 1 0 2.889054 -0.456690 -1.165769 13 1 0 2.770620 -1.938502 -0.226618 14 1 0 3.754366 -0.616373 0.372323 15 8 0 -1.972864 -0.398942 -0.449346 16 8 0 -2.620397 0.653895 0.250778 17 1 0 -2.040521 1.404950 0.060975 18 8 0 -0.008574 1.432687 0.220343 19 8 0 0.899434 2.342327 -0.382989 20 1 0 1.534349 2.489661 0.327035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9257450 1.2916788 0.8286368 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 503.5762089259 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 = 503.5646151590 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.44D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000342 -0.000076 -0.002529 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.837141616 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0057 = 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 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 -0.000057832 -0.000004792 -0.000009428 2 6 0.000041839 -0.000047954 -0.000001012 3 1 -0.000004975 0.000007307 0.000095013 4 1 0.000044357 0.000023250 -0.000012794 5 6 0.000002861 -0.000279379 -0.000016071 6 1 0.000028893 0.000016007 -0.000160048 7 6 -0.000137538 0.000022129 0.000034581 8 1 0.000001028 0.000084788 0.000133195 9 6 0.000042465 0.000052898 0.000021181 10 1 0.000050780 0.000190140 -0.000090999 11 6 -0.000003427 -0.000138084 0.000079594 12 1 0.000017538 0.000016190 0.000048362 13 1 -0.000045409 0.000083376 -0.000095586 14 1 -0.000103863 -0.000046747 -0.000015845 15 8 0.000134524 -0.000161737 -0.000144721 16 8 -0.000191929 0.000338832 0.000138175 17 1 -0.000058226 -0.000121274 0.000026733 18 8 -0.000076768 -0.000382933 0.000079965 19 8 0.000396256 0.000290820 0.000079360 20 1 -0.000080575 0.000057163 -0.000189655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396256 RMS 0.000128381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472531 RMS 0.000099451 Search for a local minimum. Step number 7 out of a maximum of 98 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 3 2 4 5 6 7 DE= -1.37D-05 DEPred=-1.01D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 4.7065D-01 1.4152D-01 Trust test= 1.35D+00 RLast= 4.72D-02 DXMaxT set to 2.80D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00185 0.00367 0.00437 0.00622 0.00881 Eigenvalues --- 0.00907 0.00914 0.00979 0.03070 0.04381 Eigenvalues --- 0.04887 0.05162 0.05622 0.05721 0.05969 Eigenvalues --- 0.07145 0.07210 0.07594 0.08202 0.15837 Eigenvalues --- 0.15880 0.15930 0.16000 0.16000 0.16002 Eigenvalues --- 0.16040 0.16164 0.16816 0.17821 0.18594 Eigenvalues --- 0.19648 0.21731 0.22680 0.24678 0.25226 Eigenvalues --- 0.28293 0.29948 0.33024 0.33228 0.33506 Eigenvalues --- 0.33947 0.34024 0.34036 0.34117 0.34238 Eigenvalues --- 0.34362 0.34739 0.35932 0.37333 0.39645 Eigenvalues --- 0.41159 0.41534 0.52007 0.60328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.50620484D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55228 -0.33990 -0.14713 -0.06524 Iteration 1 RMS(Cart)= 0.02137845 RMS(Int)= 0.00016798 Iteration 2 RMS(Cart)= 0.00026837 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05815 -0.00005 0.00042 -0.00001 0.00041 2.05856 R2 2.06090 -0.00009 0.00050 -0.00020 0.00030 2.06119 R3 2.05528 -0.00005 0.00047 -0.00003 0.00044 2.05572 R4 2.86770 0.00001 0.00003 -0.00039 -0.00036 2.86733 R5 2.06588 -0.00016 0.00063 -0.00038 0.00025 2.06613 R6 2.91123 0.00016 0.00100 0.00104 0.00204 2.91327 R7 2.67746 0.00010 0.00032 0.00034 0.00066 2.67812 R8 2.06740 -0.00013 0.00075 -0.00019 0.00056 2.06796 R9 2.80528 -0.00010 0.00122 0.00000 0.00123 2.80651 R10 2.71677 -0.00011 -0.00131 -0.00187 -0.00318 2.71359 R11 2.04965 -0.00009 0.00053 -0.00014 0.00040 2.05004 R12 2.80055 -0.00008 0.00049 -0.00045 0.00004 2.80059 R13 2.06186 -0.00004 0.00060 0.00017 0.00077 2.06264 R14 2.07611 -0.00007 0.00058 -0.00009 0.00049 2.07660 R15 2.06130 -0.00011 0.00036 -0.00039 -0.00003 2.06127 R16 2.68443 0.00036 0.00003 0.00154 0.00157 2.68600 R17 1.82861 -0.00013 0.00092 0.00020 0.00113 1.82974 R18 2.68310 0.00047 -0.00070 0.00095 0.00025 2.68335 R19 1.82136 -0.00018 0.00127 0.00025 0.00152 1.82289 A1 1.89475 0.00000 0.00016 0.00026 0.00042 1.89517 A2 1.89917 -0.00002 -0.00012 -0.00027 -0.00039 1.89878 A3 1.92860 0.00002 -0.00011 0.00007 -0.00004 1.92856 A4 1.89467 0.00000 -0.00008 0.00006 -0.00001 1.89466 A5 1.93158 0.00000 0.00083 0.00065 0.00148 1.93305 A6 1.91438 0.00000 -0.00068 -0.00078 -0.00146 1.91292 A7 1.93221 -0.00001 0.00005 -0.00034 -0.00029 1.93193 A8 1.93572 -0.00002 0.00024 0.00008 0.00032 1.93604 A9 1.85248 0.00002 -0.00043 0.00026 -0.00018 1.85230 A10 1.91197 0.00000 -0.00005 -0.00022 -0.00027 1.91170 A11 1.89378 -0.00002 0.00064 0.00037 0.00100 1.89478 A12 1.93672 0.00003 -0.00043 -0.00013 -0.00057 1.93616 A13 1.88541 -0.00005 0.00025 -0.00016 0.00009 1.88550 A14 1.97691 -0.00005 -0.00012 -0.00026 -0.00038 1.97653 A15 1.83455 0.00024 -0.00133 0.00115 -0.00019 1.83437 A16 1.93842 0.00003 -0.00043 -0.00090 -0.00132 1.93710 A17 1.88001 -0.00004 0.00160 0.00121 0.00282 1.88283 A18 1.94298 -0.00013 0.00009 -0.00085 -0.00076 1.94222 A19 2.04146 0.00003 -0.00002 0.00012 0.00004 2.04150 A20 2.14597 -0.00010 -0.00078 -0.00173 -0.00256 2.14341 A21 2.08753 0.00007 0.00006 0.00055 0.00056 2.08809 A22 1.94227 -0.00001 0.00021 -0.00013 0.00008 1.94235 A23 1.95091 0.00001 0.00019 0.00015 0.00033 1.95124 A24 1.94869 -0.00002 -0.00012 -0.00028 -0.00040 1.94829 A25 1.86462 -0.00003 -0.00052 -0.00085 -0.00137 1.86326 A26 1.89563 0.00001 0.00005 0.00025 0.00030 1.89593 A27 1.85746 0.00003 0.00017 0.00089 0.00106 1.85852 A28 1.91522 0.00016 -0.00053 0.00051 -0.00002 1.91520 A29 1.77768 -0.00004 -0.00076 -0.00056 -0.00132 1.77637 A30 1.89088 0.00017 0.00030 0.00085 0.00115 1.89203 A31 1.77846 0.00019 -0.00060 0.00072 0.00011 1.77858 D1 -1.05959 0.00001 0.00469 0.00751 0.01220 -1.04738 D2 1.06667 -0.00001 0.00482 0.00706 0.01188 1.07855 D3 -3.11134 0.00003 0.00416 0.00710 0.01126 -3.10008 D4 3.12424 0.00000 0.00403 0.00671 0.01074 3.13498 D5 -1.03268 -0.00001 0.00415 0.00626 0.01041 -1.02227 D6 1.07249 0.00003 0.00350 0.00630 0.00980 1.08228 D7 1.03418 0.00000 0.00404 0.00672 0.01076 1.04494 D8 -3.12275 -0.00002 0.00417 0.00627 0.01044 -3.11231 D9 -1.01758 0.00003 0.00351 0.00631 0.00982 -1.00776 D10 1.08350 0.00001 -0.00058 0.00977 0.00919 1.09269 D11 -1.07128 0.00004 -0.00013 0.01121 0.01108 -1.06020 D12 3.08704 0.00006 0.00073 0.01164 0.01237 3.09940 D13 -3.06163 -0.00002 -0.00040 0.00925 0.00886 -3.05277 D14 1.06677 0.00001 0.00005 0.01069 0.01074 1.07752 D15 -1.05809 0.00004 0.00091 0.01112 0.01203 -1.04606 D16 -0.97099 -0.00002 0.00009 0.00949 0.00957 -0.96142 D17 -3.12578 0.00001 0.00053 0.01093 0.01146 -3.11432 D18 1.03254 0.00003 0.00139 0.01135 0.01274 1.04529 D19 2.69107 -0.00006 0.00052 -0.00453 -0.00400 2.68707 D20 0.61387 -0.00004 0.00037 -0.00446 -0.00409 0.60978 D21 -1.48759 -0.00006 0.00030 -0.00435 -0.00405 -1.49164 D22 -1.02874 -0.00015 -0.00495 -0.01646 -0.02141 -1.05015 D23 1.97461 -0.00017 -0.01157 -0.02522 -0.03679 1.93782 D24 3.12907 -0.00008 -0.00487 -0.01539 -0.02027 3.10880 D25 -0.15076 -0.00009 -0.01149 -0.02416 -0.03565 -0.18641 D26 1.03420 0.00003 -0.00668 -0.01575 -0.02244 1.01176 D27 -2.24563 0.00002 -0.01330 -0.02452 -0.03781 -2.28345 D28 -2.90260 -0.00002 0.00017 -0.00077 -0.00060 -2.90320 D29 -0.89532 0.00003 0.00054 0.00013 0.00068 -0.89464 D30 1.23377 -0.00004 0.00113 -0.00070 0.00042 1.23419 D31 0.53586 0.00006 0.01024 0.02098 0.03122 0.56707 D32 -1.54744 0.00010 0.01063 0.02205 0.03268 -1.51476 D33 2.65721 0.00006 0.01037 0.02101 0.03137 2.68858 D34 -2.74747 0.00004 0.00345 0.01195 0.01540 -2.73207 D35 1.45242 0.00008 0.00383 0.01303 0.01686 1.46928 D36 -0.62612 0.00004 0.00357 0.01198 0.01555 -0.61057 D37 1.29688 -0.00003 -0.00042 0.00311 0.00269 1.29957 D38 -1.64780 -0.00004 0.01187 -0.00377 0.00810 -1.63970 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.084406 0.001800 NO RMS Displacement 0.021348 0.001200 NO Predicted change in Energy=-1.421851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.308944 -2.620255 0.392470 2 6 0 -0.550178 -2.226771 -0.149518 3 1 0 -0.353490 -2.308394 -1.219264 4 1 0 -1.422213 -2.831688 0.089280 5 6 0 -0.809293 -0.783636 0.240997 6 1 0 -1.012919 -0.703905 1.312251 7 6 0 0.393245 0.109713 -0.122970 8 1 0 0.518175 0.083277 -1.209812 9 6 0 1.647622 -0.286381 0.566441 10 1 0 1.641278 -0.263449 1.651017 11 6 0 2.803855 -0.877959 -0.147357 12 1 0 2.886365 -0.484860 -1.162264 13 1 0 2.713234 -1.969450 -0.236758 14 1 0 3.740832 -0.687107 0.377467 15 8 0 -1.969123 -0.385667 -0.469546 16 8 0 -2.626841 0.660473 0.232806 17 1 0 -2.047018 1.414655 0.052428 18 8 0 -0.004748 1.440065 0.242788 19 8 0 0.905972 2.357835 -0.344235 20 1 0 1.544214 2.487514 0.367341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089344 0.000000 3 H 1.770243 1.090736 0.000000 4 H 1.770179 1.087839 1.768698 0.000000 5 C 2.155590 1.517327 2.159862 2.143176 0.000000 6 H 2.503141 2.161022 3.068843 2.488100 1.093347 7 C 2.779481 2.519903 2.758027 3.463059 1.541636 8 H 3.149630 2.757159 2.545580 3.734939 2.149083 9 C 2.696163 3.017953 3.358829 4.016238 2.527768 10 H 2.985564 3.449499 4.049619 4.291836 2.874726 11 C 3.090564 3.615085 3.628217 4.661835 3.635183 12 H 3.690557 3.983685 3.718224 5.063380 3.964379 13 H 2.569063 3.274704 3.238054 4.236942 3.747346 14 H 3.938927 4.589232 4.684186 5.598153 4.553195 15 O 3.305457 2.346378 2.620921 2.567960 1.417200 16 O 4.405394 3.576993 4.011334 3.696879 2.321421 17 H 4.684729 3.942245 4.283261 4.292221 2.529823 18 O 4.075169 3.727879 4.038584 4.503404 2.364771 19 O 5.067599 4.814240 4.911783 5.704343 3.626772 20 H 5.255076 5.184410 5.396232 6.096796 4.031796 6 7 8 9 10 6 H 0.000000 7 C 2.167748 0.000000 8 H 3.053638 1.094318 0.000000 9 C 2.794466 1.485140 2.137141 0.000000 10 H 2.711738 2.200879 3.092882 1.084837 0.000000 11 C 4.090050 2.605212 2.697613 1.482007 2.227859 12 H 4.623378 2.765736 2.435850 2.135954 3.084447 13 H 4.229095 3.117406 3.158925 2.147878 2.761019 14 H 4.844817 3.477313 3.674026 2.139584 2.491896 15 O 2.047048 2.438503 2.637149 3.763506 4.188881 16 O 2.373073 3.090442 3.507909 4.390772 4.591491 17 H 2.672978 2.772818 3.153733 4.099768 4.356036 18 O 2.599378 1.435971 2.055327 2.411575 2.755806 19 O 3.974964 2.316441 2.464391 2.893312 3.375328 20 H 4.197254 2.686833 3.052953 2.782952 3.037275 11 12 13 14 15 11 C 0.000000 12 H 1.091500 0.000000 13 H 1.098890 1.757995 0.000000 14 H 1.090776 1.772509 1.754320 0.000000 15 O 4.809103 4.905656 4.948437 5.780302 0.000000 16 O 5.657186 5.801159 5.971046 6.510312 1.421372 17 H 5.369074 5.424196 5.847717 6.166220 1.876081 18 O 3.662471 3.746737 4.386591 4.309567 2.774795 19 O 3.756472 3.559781 4.690752 4.222435 3.976013 20 H 3.630153 3.602230 4.647157 3.860498 4.615093 16 17 18 19 20 16 O 0.000000 17 H 0.968257 0.000000 18 O 2.735550 2.051281 0.000000 19 O 3.961664 3.125233 1.419968 0.000000 20 H 4.555643 3.761270 1.874019 0.964630 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 0.350343 -2.615110 0.420136 2 6 0 -0.517646 -2.240090 -0.120813 3 1 0 -0.326514 -2.331314 -1.190791 4 1 0 -1.379504 -2.854443 0.130513 5 6 0 -0.794752 -0.796328 0.254744 6 1 0 -0.992783 -0.707075 1.326297 7 6 0 0.392697 0.109623 -0.127176 8 1 0 0.511189 0.072365 -1.214421 9 6 0 1.656853 -0.260724 0.558678 10 1 0 1.656967 -0.225323 1.642937 11 6 0 2.816871 -0.844159 -0.155679 12 1 0 2.887449 -0.461716 -1.175546 13 1 0 2.741180 -1.937783 -0.231947 14 1 0 3.754312 -0.634041 0.360892 15 8 0 -1.964530 -0.423017 -0.452867 16 8 0 -2.632612 0.621804 0.241622 17 1 0 -2.064682 1.381951 0.048870 18 8 0 -0.021826 1.438374 0.225815 19 8 0 0.872097 2.362041 -0.377550 20 1 0 1.512875 2.508944 0.328378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9163610 1.2961651 0.8283833 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 503.5001930314 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 = 503.4885559998 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000774 -0.000152 -0.004638 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.837153166 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 -0.000219607 0.000037796 -0.000130691 2 6 -0.000018916 -0.000337591 0.000105908 3 1 -0.000021928 0.000045977 0.000199950 4 1 0.000184248 0.000042887 -0.000064841 5 6 0.000235975 -0.000061145 -0.000317626 6 1 -0.000016748 0.000054374 -0.000329087 7 6 0.000162304 -0.000436100 0.000366818 8 1 -0.000158442 0.000099989 0.000249687 9 6 -0.000138596 -0.000122191 -0.000063515 10 1 0.000043151 0.000226211 -0.000240100 11 6 0.000195910 -0.000111979 0.000089414 12 1 -0.000006822 -0.000013091 0.000204623 13 1 -0.000011079 0.000227995 -0.000071554 14 1 -0.000178845 -0.000070284 -0.000128114 15 8 -0.000007076 0.000097219 0.000292076 16 8 0.000682548 0.000592047 -0.000348961 17 1 -0.000478758 -0.000494872 0.000303721 18 8 -0.000558257 -0.000009532 0.000008626 19 8 0.000880322 0.000280937 0.000620961 20 1 -0.000569384 -0.000048647 -0.000747296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880322 RMS 0.000299758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934710 RMS 0.000200800 Search for a local minimum. Step number 8 out of a maximum of 98 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 3 2 4 5 6 7 8 DE= -1.15D-05 DEPred=-1.42D-05 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 4.7065D-01 3.2222D-01 Trust test= 8.12D-01 RLast= 1.07D-01 DXMaxT set to 3.22D-01 ITU= 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00109 0.00390 0.00448 0.00618 0.00882 Eigenvalues --- 0.00911 0.00939 0.01144 0.03109 0.04437 Eigenvalues --- 0.04898 0.05229 0.05613 0.05729 0.06379 Eigenvalues --- 0.07155 0.07215 0.07595 0.08311 0.15822 Eigenvalues --- 0.15890 0.15957 0.16000 0.16001 0.16008 Eigenvalues --- 0.16031 0.16224 0.17058 0.18097 0.18503 Eigenvalues --- 0.19716 0.21919 0.23319 0.24978 0.25476 Eigenvalues --- 0.29583 0.30026 0.33030 0.33235 0.33473 Eigenvalues --- 0.33959 0.34025 0.34039 0.34117 0.34259 Eigenvalues --- 0.34360 0.34742 0.36848 0.37179 0.39876 Eigenvalues --- 0.40763 0.41765 0.51984 0.65644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.81149883D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74020 0.84259 -0.48793 -0.02498 -0.06988 Iteration 1 RMS(Cart)= 0.01015983 RMS(Int)= 0.00004457 Iteration 2 RMS(Cart)= 0.00008345 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05856 -0.00025 0.00017 -0.00037 -0.00020 2.05836 R2 2.06119 -0.00020 0.00027 -0.00040 -0.00013 2.06106 R3 2.05572 -0.00019 0.00021 -0.00028 -0.00007 2.05565 R4 2.86733 0.00016 0.00010 -0.00004 0.00005 2.86739 R5 2.06613 -0.00032 0.00040 -0.00065 -0.00026 2.06587 R6 2.91327 -0.00032 0.00027 -0.00002 0.00026 2.91353 R7 2.67812 -0.00023 -0.00001 -0.00020 -0.00021 2.67791 R8 2.06796 -0.00027 0.00041 -0.00039 0.00001 2.06797 R9 2.80651 -0.00022 0.00068 -0.00017 0.00051 2.80702 R10 2.71359 0.00024 -0.00052 -0.00116 -0.00169 2.71190 R11 2.05004 -0.00024 0.00028 -0.00040 -0.00012 2.04992 R12 2.80059 -0.00006 0.00026 -0.00028 -0.00002 2.80057 R13 2.06264 -0.00019 0.00025 -0.00015 0.00009 2.06273 R14 2.07660 -0.00022 0.00028 -0.00035 -0.00007 2.07653 R15 2.06127 -0.00023 0.00022 -0.00059 -0.00038 2.06089 R16 2.68600 -0.00004 -0.00028 0.00010 -0.00018 2.68583 R17 1.82974 -0.00073 0.00037 -0.00061 -0.00024 1.82950 R18 2.68335 0.00040 -0.00083 0.00061 -0.00022 2.68313 R19 1.82289 -0.00093 0.00058 -0.00077 -0.00019 1.82270 A1 1.89517 -0.00001 0.00002 0.00009 0.00011 1.89528 A2 1.89878 -0.00007 -0.00003 -0.00038 -0.00041 1.89837 A3 1.92856 0.00006 0.00000 0.00016 0.00016 1.92871 A4 1.89466 -0.00002 -0.00008 0.00001 -0.00007 1.89459 A5 1.93305 -0.00007 0.00028 0.00026 0.00053 1.93359 A6 1.91292 0.00010 -0.00019 -0.00015 -0.00034 1.91258 A7 1.93193 -0.00010 0.00016 0.00003 0.00020 1.93212 A8 1.93604 0.00035 0.00023 0.00154 0.00177 1.93781 A9 1.85230 0.00020 -0.00017 0.00129 0.00112 1.85342 A10 1.91170 -0.00005 0.00000 -0.00079 -0.00079 1.91091 A11 1.89478 -0.00002 0.00011 -0.00069 -0.00058 1.89419 A12 1.93616 -0.00039 -0.00034 -0.00138 -0.00172 1.93444 A13 1.88550 -0.00013 0.00006 -0.00075 -0.00069 1.88480 A14 1.97653 0.00029 0.00010 0.00082 0.00091 1.97744 A15 1.83437 -0.00018 -0.00087 -0.00009 -0.00096 1.83340 A16 1.93710 -0.00001 -0.00005 -0.00034 -0.00039 1.93671 A17 1.88283 -0.00006 0.00054 0.00007 0.00061 1.88344 A18 1.94222 0.00007 0.00023 0.00025 0.00048 1.94270 A19 2.04150 -0.00008 -0.00001 -0.00009 -0.00013 2.04137 A20 2.14341 0.00006 -0.00015 -0.00093 -0.00112 2.14230 A21 2.08809 0.00003 -0.00006 0.00068 0.00058 2.08866 A22 1.94235 -0.00008 0.00012 -0.00045 -0.00032 1.94202 A23 1.95124 0.00003 0.00001 0.00030 0.00032 1.95156 A24 1.94829 0.00007 0.00001 0.00016 0.00017 1.94846 A25 1.86326 -0.00001 -0.00011 -0.00075 -0.00086 1.86240 A26 1.89593 -0.00002 0.00002 0.00000 0.00002 1.89594 A27 1.85852 0.00000 -0.00007 0.00074 0.00067 1.85920 A28 1.91520 -0.00025 0.00010 -0.00087 -0.00076 1.91444 A29 1.77637 0.00029 0.00091 -0.00081 0.00010 1.77647 A30 1.89203 -0.00009 0.00037 0.00012 0.00048 1.89251 A31 1.77858 0.00020 -0.00001 0.00075 0.00074 1.77932 D1 -1.04738 -0.00002 0.00146 0.00568 0.00714 -1.04024 D2 1.07855 0.00008 0.00174 0.00574 0.00748 1.08603 D3 -3.10008 -0.00006 0.00135 0.00574 0.00709 -3.09299 D4 3.13498 -0.00001 0.00126 0.00529 0.00655 3.14153 D5 -1.02227 0.00010 0.00153 0.00535 0.00689 -1.01539 D6 1.08228 -0.00005 0.00114 0.00535 0.00650 1.08878 D7 1.04494 -0.00001 0.00130 0.00521 0.00652 1.05145 D8 -3.11231 0.00010 0.00158 0.00528 0.00685 -3.10546 D9 -1.00776 -0.00005 0.00119 0.00527 0.00646 -1.00129 D10 1.09269 0.00011 -0.00619 0.00278 -0.00342 1.08928 D11 -1.06020 0.00002 -0.00623 0.00320 -0.00302 -1.06323 D12 3.09940 -0.00011 -0.00597 0.00247 -0.00350 3.09590 D13 -3.05277 0.00018 -0.00583 0.00330 -0.00253 -3.05530 D14 1.07752 0.00010 -0.00586 0.00372 -0.00214 1.07538 D15 -1.04606 -0.00004 -0.00561 0.00299 -0.00262 -1.04868 D16 -0.96142 -0.00012 -0.00591 0.00107 -0.00484 -0.96626 D17 -3.11432 -0.00020 -0.00594 0.00149 -0.00445 -3.11877 D18 1.04529 -0.00034 -0.00569 0.00076 -0.00492 1.04036 D19 2.68707 -0.00006 0.00030 0.00235 0.00265 2.68971 D20 0.60978 -0.00004 0.00014 0.00197 0.00211 0.61189 D21 -1.49164 0.00027 0.00028 0.00423 0.00451 -1.48713 D22 -1.05015 -0.00006 0.00065 -0.01482 -0.01418 -1.06433 D23 1.93782 0.00001 -0.00181 -0.01728 -0.01909 1.91873 D24 3.10880 -0.00008 0.00055 -0.01418 -0.01364 3.09517 D25 -0.18641 -0.00002 -0.00191 -0.01664 -0.01855 -0.20496 D26 1.01176 -0.00004 -0.00025 -0.01422 -0.01446 0.99730 D27 -2.28345 0.00002 -0.00271 -0.01667 -0.01938 -2.30283 D28 -2.90320 0.00019 -0.00044 0.00187 0.00144 -2.90176 D29 -0.89464 -0.00008 -0.00055 0.00100 0.00045 -0.89419 D30 1.23419 -0.00009 -0.00012 0.00079 0.00067 1.23486 D31 0.56707 0.00002 0.00164 0.01615 0.01779 0.58487 D32 -1.51476 0.00006 0.00169 0.01720 0.01889 -1.49587 D33 2.68858 -0.00001 0.00176 0.01594 0.01770 2.70628 D34 -2.73207 0.00008 -0.00087 0.01356 0.01269 -2.71938 D35 1.46928 0.00012 -0.00083 0.01461 0.01378 1.48307 D36 -0.61057 0.00005 -0.00075 0.01335 0.01260 -0.59797 D37 1.29957 -0.00018 0.00005 -0.01015 -0.01010 1.28947 D38 -1.63970 -0.00002 0.00586 0.00211 0.00797 -1.63173 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.042661 0.001800 NO RMS Displacement 0.010169 0.001200 NO Predicted change in Energy=-9.605921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.310572 -2.622461 0.392078 2 6 0 -0.545240 -2.226972 -0.153463 3 1 0 -0.343051 -2.306114 -1.222297 4 1 0 -1.418710 -2.832107 0.079287 5 6 0 -0.806127 -0.784898 0.239893 6 1 0 -1.008670 -0.707164 1.311360 7 6 0 0.393230 0.113260 -0.123309 8 1 0 0.518597 0.086587 -1.210101 9 6 0 1.649608 -0.277011 0.566368 10 1 0 1.647187 -0.240873 1.650535 11 6 0 2.798890 -0.884996 -0.144839 12 1 0 2.887414 -0.494838 -1.160428 13 1 0 2.693983 -1.975245 -0.233290 14 1 0 3.737580 -0.705309 0.380453 15 8 0 -1.967132 -0.386021 -0.467990 16 8 0 -2.621831 0.660274 0.236757 17 1 0 -2.036751 1.411833 0.063226 18 8 0 -0.011420 1.440793 0.241881 19 8 0 0.893841 2.363602 -0.345407 20 1 0 1.535941 2.491672 0.362847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089239 0.000000 3 H 1.770171 1.090665 0.000000 4 H 1.769804 1.087802 1.768568 0.000000 5 C 2.155647 1.517355 2.160217 2.142923 0.000000 6 H 2.500769 2.161085 3.069057 2.490285 1.093211 7 C 2.785073 2.521571 2.757400 3.464010 1.541772 8 H 3.154234 2.756952 2.543148 3.732888 2.148688 9 C 2.706386 3.022889 3.359653 4.022479 2.528867 10 H 3.007027 3.464929 4.059487 4.310805 2.881774 11 C 3.082011 3.603357 3.612795 4.650767 3.626870 12 H 3.684721 3.974592 3.704112 5.053952 3.960717 13 H 2.547670 3.249970 3.211104 4.212620 3.727143 14 H 3.926830 4.576360 4.667219 5.585813 4.546577 15 O 3.305953 2.347298 2.625524 2.565857 1.417087 16 O 4.404482 3.577805 4.015113 3.697165 2.320628 17 H 4.679060 3.938586 4.283027 4.288737 2.524138 18 O 4.078758 3.727433 4.036472 4.501620 2.363316 19 O 5.073944 4.814682 4.909693 5.702951 3.625675 20 H 5.258967 5.182999 5.390921 6.095325 4.029430 6 7 8 9 10 6 H 0.000000 7 C 2.167187 0.000000 8 H 3.052925 1.094324 0.000000 9 C 2.794009 1.485412 2.137108 0.000000 10 H 2.717728 2.200986 3.092602 1.084773 0.000000 11 C 4.080399 2.604645 2.697868 1.481995 2.228157 12 H 4.618906 2.768818 2.439635 2.135752 3.082885 13 H 4.207567 3.109247 3.152399 2.148062 2.766338 14 H 4.836682 3.479728 3.676794 2.139540 2.489690 15 O 2.046429 2.437088 2.636842 3.763322 4.191959 16 O 2.372119 3.085363 3.504968 4.385469 4.586431 17 H 2.665509 2.761503 3.147609 4.085901 4.338478 18 O 2.598463 1.435077 2.055005 2.411463 2.750142 19 O 3.974171 2.316026 2.464407 2.894021 3.366691 20 H 4.196102 2.683090 3.048538 2.778479 3.022800 11 12 13 14 15 11 C 0.000000 12 H 1.091550 0.000000 13 H 1.098851 1.757443 0.000000 14 H 1.090577 1.772398 1.754569 0.000000 15 O 4.802955 4.904889 4.930184 5.776292 0.000000 16 O 5.649575 5.799844 5.951873 6.505965 1.421278 17 H 5.357438 5.420344 5.825811 6.158395 1.875984 18 O 3.668336 3.757177 4.383413 4.322032 2.768750 19 O 3.771316 3.579005 4.698795 4.246403 3.969965 20 H 3.640696 3.614705 4.652933 3.881780 4.609005 16 17 18 19 20 16 O 0.000000 17 H 0.968128 0.000000 18 O 2.724607 2.033402 0.000000 19 O 3.949708 3.108250 1.419853 0.000000 20 H 4.544995 3.744322 1.874381 0.964529 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 0.368058 -2.615680 0.421989 2 6 0 -0.498854 -2.244188 -0.122896 3 1 0 -0.301733 -2.332656 -1.191946 4 1 0 -1.358583 -2.863655 0.122946 5 6 0 -0.786112 -0.802791 0.254229 6 1 0 -0.983544 -0.715705 1.325932 7 6 0 0.392762 0.114481 -0.127778 8 1 0 0.511916 0.076710 -1.214940 9 6 0 1.660937 -0.242005 0.558588 10 1 0 1.664496 -0.192355 1.642218 11 6 0 2.817739 -0.835813 -0.152407 12 1 0 2.892157 -0.456711 -1.173300 13 1 0 2.734127 -1.928958 -0.226665 14 1 0 3.755874 -0.630889 0.364571 15 8 0 -1.959222 -0.436029 -0.451061 16 8 0 -2.630360 0.605746 0.244863 17 1 0 -2.061522 1.366588 0.058275 18 8 0 -0.036110 1.438150 0.223529 19 8 0 0.846854 2.371398 -0.380957 20 1 0 1.490627 2.521097 0.321511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9114231 1.3011828 0.8295199 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 503.7099049947 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 = 503.6982545816 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000426 -0.000192 -0.003402 Ang= 0.39 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) = -497.837159655 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 -0.000151737 0.000058626 -0.000102332 2 6 -0.000023973 -0.000193620 0.000087823 3 1 -0.000025610 0.000047903 0.000155135 4 1 0.000157969 0.000045872 -0.000037467 5 6 0.000129916 0.000012376 -0.000267463 6 1 -0.000035953 -0.000025073 -0.000210711 7 6 0.000400234 -0.000850570 0.000249077 8 1 -0.000151935 0.000129068 0.000212542 9 6 -0.000304654 -0.000164371 -0.000106850 10 1 0.000034610 0.000205297 -0.000209260 11 6 0.000189731 -0.000065487 0.000068401 12 1 -0.000001755 -0.000001432 0.000158541 13 1 -0.000006320 0.000210233 -0.000055172 14 1 -0.000148050 -0.000053789 -0.000103594 15 8 0.000020191 -0.000012659 0.000201354 16 8 0.000240755 0.000369835 -0.000195322 17 1 -0.000415591 -0.000316585 0.000145440 18 8 -0.000190937 0.000352179 0.000170926 19 8 0.000800979 0.000304472 0.000429437 20 1 -0.000517871 -0.000052274 -0.000590506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850570 RMS 0.000257265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785736 RMS 0.000173963 Search for a local minimum. Step number 9 out of a maximum of 98 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 3 2 4 5 6 7 8 9 DE= -6.49D-06 DEPred=-9.61D-06 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 5.4190D-01 1.8822D-01 Trust test= 6.76D-01 RLast= 6.27D-02 DXMaxT set to 3.22D-01 ITU= 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00099 0.00402 0.00447 0.00607 0.00888 Eigenvalues --- 0.00920 0.01025 0.01417 0.03153 0.04478 Eigenvalues --- 0.04900 0.05242 0.05611 0.05730 0.06268 Eigenvalues --- 0.07155 0.07199 0.07741 0.08402 0.15797 Eigenvalues --- 0.15909 0.15990 0.16000 0.16004 0.16018 Eigenvalues --- 0.16088 0.16168 0.17429 0.18187 0.18755 Eigenvalues --- 0.19889 0.22029 0.24176 0.24887 0.26912 Eigenvalues --- 0.29648 0.31678 0.33192 0.33411 0.33922 Eigenvalues --- 0.34008 0.34036 0.34114 0.34260 0.34357 Eigenvalues --- 0.34719 0.34972 0.36018 0.37418 0.40440 Eigenvalues --- 0.40899 0.45165 0.51984 0.62728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.97929573D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90412 0.21375 -0.25554 0.03933 0.09834 Iteration 1 RMS(Cart)= 0.00348492 RMS(Int)= 0.00000804 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 -0.00019 -0.00011 -0.00029 -0.00040 2.05796 R2 2.06106 -0.00016 -0.00013 -0.00016 -0.00029 2.06077 R3 2.05565 -0.00016 -0.00012 -0.00017 -0.00029 2.05536 R4 2.86739 0.00001 0.00001 -0.00013 -0.00013 2.86726 R5 2.06587 -0.00020 -0.00016 -0.00023 -0.00039 2.06548 R6 2.91353 0.00004 -0.00005 0.00005 0.00000 2.91352 R7 2.67791 0.00006 -0.00007 0.00012 0.00005 2.67795 R8 2.06797 -0.00023 -0.00019 -0.00017 -0.00036 2.06761 R9 2.80702 -0.00035 -0.00020 -0.00039 -0.00059 2.80644 R10 2.71190 0.00054 0.00004 0.00038 0.00042 2.71232 R11 2.04992 -0.00020 -0.00013 -0.00024 -0.00037 2.04955 R12 2.80057 -0.00004 -0.00017 0.00008 -0.00009 2.80048 R13 2.06273 -0.00015 -0.00014 -0.00004 -0.00018 2.06255 R14 2.07653 -0.00020 -0.00014 -0.00025 -0.00039 2.07614 R15 2.06089 -0.00019 -0.00012 -0.00033 -0.00045 2.06044 R16 2.68583 0.00010 0.00011 0.00013 0.00024 2.68606 R17 1.82950 -0.00052 -0.00022 -0.00040 -0.00062 1.82888 R18 2.68313 0.00041 0.00007 0.00053 0.00060 2.68373 R19 1.82270 -0.00079 -0.00026 -0.00068 -0.00093 1.82176 A1 1.89528 0.00001 -0.00004 0.00008 0.00004 1.89532 A2 1.89837 -0.00004 -0.00002 -0.00015 -0.00016 1.89821 A3 1.92871 0.00001 0.00008 -0.00009 -0.00001 1.92870 A4 1.89459 0.00000 -0.00001 0.00007 0.00006 1.89466 A5 1.93359 -0.00007 -0.00016 0.00013 -0.00003 1.93356 A6 1.91258 0.00008 0.00013 -0.00004 0.00010 1.91268 A7 1.93212 0.00000 -0.00008 -0.00026 -0.00034 1.93178 A8 1.93781 -0.00011 -0.00008 0.00043 0.00034 1.93815 A9 1.85342 -0.00006 0.00013 -0.00013 0.00000 1.85342 A10 1.91091 0.00004 0.00000 0.00017 0.00017 1.91108 A11 1.89419 -0.00007 -0.00018 -0.00029 -0.00047 1.89372 A12 1.93444 0.00021 0.00021 0.00006 0.00027 1.93471 A13 1.88480 -0.00014 -0.00014 -0.00071 -0.00085 1.88395 A14 1.97744 0.00006 -0.00002 0.00121 0.00119 1.97863 A15 1.83340 0.00031 0.00067 -0.00019 0.00048 1.83388 A16 1.93671 0.00008 -0.00006 0.00021 0.00015 1.93686 A17 1.88344 -0.00011 -0.00031 -0.00058 -0.00090 1.88254 A18 1.94270 -0.00020 -0.00012 -0.00005 -0.00017 1.94253 A19 2.04137 -0.00008 0.00000 -0.00001 -0.00001 2.04137 A20 2.14230 0.00007 0.00000 -0.00001 -0.00001 2.14228 A21 2.08866 0.00003 0.00001 0.00067 0.00068 2.08934 A22 1.94202 -0.00006 -0.00005 -0.00038 -0.00043 1.94159 A23 1.95156 0.00003 -0.00007 0.00035 0.00028 1.95184 A24 1.94846 0.00005 0.00003 0.00020 0.00022 1.94868 A25 1.86240 0.00000 0.00005 -0.00044 -0.00039 1.86201 A26 1.89594 -0.00002 0.00003 -0.00018 -0.00015 1.89580 A27 1.85920 0.00000 0.00001 0.00045 0.00046 1.85966 A28 1.91444 0.00051 0.00067 -0.00010 0.00058 1.91501 A29 1.77647 0.00026 0.00090 -0.00010 0.00079 1.77726 A30 1.89251 -0.00004 0.00043 -0.00107 -0.00064 1.89187 A31 1.77932 0.00008 0.00068 -0.00111 -0.00043 1.77889 D1 -1.04024 -0.00005 -0.00036 0.00242 0.00206 -1.03819 D2 1.08603 -0.00007 -0.00048 0.00275 0.00228 1.08830 D3 -3.09299 0.00008 -0.00018 0.00298 0.00280 -3.09019 D4 3.14153 -0.00002 -0.00027 0.00230 0.00203 -3.13963 D5 -1.01539 -0.00005 -0.00038 0.00263 0.00225 -1.01314 D6 1.08878 0.00010 -0.00009 0.00286 0.00277 1.09155 D7 1.05145 -0.00003 -0.00025 0.00216 0.00191 1.05337 D8 -3.10546 -0.00006 -0.00036 0.00249 0.00213 -3.10333 D9 -1.00129 0.00009 -0.00006 0.00272 0.00265 -0.99864 D10 1.08928 0.00005 -0.00009 0.00188 0.00179 1.09106 D11 -1.06323 0.00001 0.00010 0.00132 0.00142 -1.06181 D12 3.09590 0.00001 -0.00019 0.00080 0.00061 3.09652 D13 -3.05530 0.00001 -0.00024 0.00195 0.00171 -3.05360 D14 1.07538 -0.00003 -0.00005 0.00139 0.00134 1.07672 D15 -1.04868 -0.00003 -0.00034 0.00087 0.00053 -1.04815 D16 -0.96626 0.00007 -0.00034 0.00174 0.00140 -0.96486 D17 -3.11877 0.00003 -0.00014 0.00118 0.00103 -3.11773 D18 1.04036 0.00003 -0.00044 0.00066 0.00023 1.04059 D19 2.68971 -0.00010 -0.00155 -0.00223 -0.00379 2.68593 D20 0.61189 -0.00004 -0.00144 -0.00170 -0.00314 0.60875 D21 -1.48713 -0.00016 -0.00145 -0.00177 -0.00322 -1.49034 D22 -1.06433 -0.00017 0.00005 -0.00861 -0.00855 -1.07289 D23 1.91873 -0.00008 0.00021 -0.00386 -0.00364 1.91509 D24 3.09517 -0.00009 0.00030 -0.00870 -0.00840 3.08676 D25 -0.20496 0.00000 0.00045 -0.00395 -0.00349 -0.20845 D26 0.99730 0.00013 0.00081 -0.00807 -0.00726 0.99004 D27 -2.30283 0.00022 0.00097 -0.00332 -0.00235 -2.30517 D28 -2.90176 0.00008 -0.00080 0.00323 0.00242 -2.89934 D29 -0.89419 0.00001 -0.00078 0.00206 0.00128 -0.89291 D30 1.23486 -0.00008 -0.00113 0.00190 0.00077 1.23563 D31 0.58487 0.00000 -0.00064 0.00712 0.00648 0.59135 D32 -1.49587 0.00003 -0.00063 0.00770 0.00708 -1.48879 D33 2.70628 -0.00002 -0.00062 0.00676 0.00615 2.71243 D34 -2.71938 0.00008 -0.00048 0.01194 0.01146 -2.70793 D35 1.48307 0.00011 -0.00046 0.01252 0.01205 1.49512 D36 -0.59797 0.00006 -0.00045 0.01157 0.01112 -0.58685 D37 1.28947 0.00005 0.00164 0.00267 0.00431 1.29378 D38 -1.63173 -0.00006 -0.00397 0.00175 -0.00222 -1.63395 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.014181 0.001800 NO RMS Displacement 0.003485 0.001200 NO Predicted change in Energy=-4.186900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.309173 -2.623078 0.394665 2 6 0 -0.544424 -2.226846 -0.153378 3 1 0 -0.338918 -2.305716 -1.221444 4 1 0 -1.418857 -2.831447 0.076412 5 6 0 -0.805494 -0.784784 0.239640 6 1 0 -1.009290 -0.707396 1.310687 7 6 0 0.394122 0.113602 -0.122135 8 1 0 0.518807 0.087949 -1.208839 9 6 0 1.650823 -0.276327 0.566475 10 1 0 1.651438 -0.233369 1.650199 11 6 0 2.798478 -0.886921 -0.145027 12 1 0 2.889487 -0.493965 -1.159213 13 1 0 2.689236 -1.976211 -0.237417 14 1 0 3.737190 -0.712456 0.381491 15 8 0 -1.966121 -0.385972 -0.468950 16 8 0 -2.624562 0.657112 0.237325 17 1 0 -2.043579 1.411496 0.064107 18 8 0 -0.010281 1.441361 0.243367 19 8 0 0.894549 2.363698 -0.346088 20 1 0 1.536134 2.493282 0.361684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089027 0.000000 3 H 1.769901 1.090512 0.000000 4 H 1.769404 1.087648 1.768358 0.000000 5 C 2.155421 1.517288 2.160021 2.142821 0.000000 6 H 2.499456 2.160629 3.068503 2.490537 1.093007 7 C 2.786345 2.521813 2.756615 3.464047 1.541770 8 H 3.156714 2.757306 2.542732 3.732195 2.147912 9 C 2.708651 3.023545 3.357700 4.023896 2.529594 10 H 3.014756 3.471117 4.062324 4.318973 2.886217 11 C 3.082555 3.601452 3.607617 4.649314 3.625880 12 H 3.688589 3.975718 3.702556 5.054940 3.961597 13 H 2.546108 3.244448 3.201031 4.207891 3.722931 14 H 3.924533 4.572930 4.660745 5.582833 4.545474 15 O 3.305668 2.347260 2.626682 2.564618 1.417112 16 O 4.403544 3.577266 4.016282 3.694544 2.321224 17 H 4.682147 3.941104 4.286744 4.288705 2.527314 18 O 4.079781 3.728064 4.036615 4.502093 2.363916 19 O 5.075364 4.814653 4.908270 5.702621 3.625764 20 H 5.261527 5.183977 5.390036 6.096399 4.030364 6 7 8 9 10 6 H 0.000000 7 C 2.167159 0.000000 8 H 3.052157 1.094134 0.000000 9 C 2.795689 1.485102 2.136797 0.000000 10 H 2.723866 2.200546 3.091957 1.084575 0.000000 11 C 4.080493 2.604323 2.697956 1.481949 2.228377 12 H 4.620219 2.769751 2.441560 2.135335 3.081148 13 H 4.205427 3.106148 3.148838 2.148057 2.770851 14 H 4.836580 3.480247 3.678015 2.139475 2.487872 15 O 2.045959 2.437335 2.635698 3.763830 4.195333 16 O 2.371306 3.088214 3.506580 4.388458 4.590571 17 H 2.667099 2.767959 3.152457 4.092643 4.344470 18 O 2.598913 1.435297 2.054400 2.411249 2.746855 19 O 3.975063 2.315927 2.462632 2.893865 3.361964 20 H 4.198110 2.683496 3.047478 2.779536 3.017978 11 12 13 14 15 11 C 0.000000 12 H 1.091454 0.000000 13 H 1.098645 1.756947 0.000000 14 H 1.090340 1.772035 1.754518 0.000000 15 O 4.801800 4.905615 4.924919 5.775604 0.000000 16 O 5.651512 5.803450 5.949472 6.509101 1.421404 17 H 5.363951 5.427931 5.828123 6.166782 1.876443 18 O 3.668907 3.757842 4.381592 4.324529 2.769810 19 O 3.772518 3.578713 4.697608 4.251200 3.969788 20 H 3.643630 3.615015 4.654560 3.888675 4.609321 16 17 18 19 20 16 O 0.000000 17 H 0.967802 0.000000 18 O 2.729386 2.041402 0.000000 19 O 3.954359 3.115694 1.420169 0.000000 20 H 4.549547 3.751421 1.874016 0.964035 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 0.365630 -2.616054 0.424974 2 6 0 -0.498955 -2.243641 -0.122547 3 1 0 -0.298491 -2.332014 -1.190827 4 1 0 -1.359878 -2.862321 0.120401 5 6 0 -0.785976 -0.802108 0.253970 6 1 0 -0.984683 -0.715144 1.325239 7 6 0 0.393461 0.114985 -0.126720 8 1 0 0.511959 0.077992 -1.213789 9 6 0 1.661804 -0.241430 0.558703 10 1 0 1.668220 -0.184715 1.641774 11 6 0 2.816881 -0.838365 -0.152378 12 1 0 2.893906 -0.456603 -1.171985 13 1 0 2.728562 -1.930673 -0.230369 14 1 0 3.755186 -0.638839 0.365902 15 8 0 -1.958562 -0.435179 -0.452155 16 8 0 -2.633085 0.603662 0.245140 17 1 0 -2.068154 1.367044 0.058748 18 8 0 -0.034778 1.439084 0.224636 19 8 0 0.848068 2.371446 -0.382131 20 1 0 1.491304 2.522571 0.319847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111240 1.3003490 0.8291990 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 503.6389184753 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 = 503.6272679731 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 0.000033 0.000096 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837166581 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 -0.000023679 0.000022029 -0.000042798 2 6 -0.000000360 -0.000113835 0.000054965 3 1 -0.000011019 0.000018592 0.000050167 4 1 0.000066251 0.000012686 -0.000012938 5 6 0.000087574 0.000059877 -0.000106942 6 1 -0.000033892 -0.000011490 -0.000082897 7 6 0.000191465 -0.000632808 0.000118480 8 1 -0.000082440 0.000066387 0.000076944 9 6 -0.000243103 -0.000140900 -0.000076286 10 1 0.000022346 0.000144222 -0.000096500 11 6 0.000118593 -0.000011201 0.000066120 12 1 0.000008150 0.000023545 0.000046780 13 1 -0.000018766 0.000090231 -0.000054010 14 1 -0.000064200 -0.000038007 -0.000033821 15 8 -0.000045200 0.000140072 0.000137118 16 8 0.000193739 0.000102341 -0.000140553 17 1 -0.000153813 -0.000190817 0.000050306 18 8 -0.000197461 0.000276121 0.000103828 19 8 0.000375107 0.000151357 0.000212397 20 1 -0.000189291 0.000031597 -0.000270360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632808 RMS 0.000146971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439581 RMS 0.000087773 Search for a local minimum. Step number 10 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 DE= -6.93D-06 DEPred=-4.19D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 5.4190D-01 8.9824D-02 Trust test= 1.65D+00 RLast= 2.99D-02 DXMaxT set to 3.22D-01 ITU= 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00100 0.00394 0.00461 0.00575 0.00802 Eigenvalues --- 0.00910 0.00938 0.01460 0.03171 0.04489 Eigenvalues --- 0.04896 0.05250 0.05609 0.05731 0.06066 Eigenvalues --- 0.07128 0.07179 0.07753 0.08428 0.15772 Eigenvalues --- 0.15926 0.15993 0.15994 0.16003 0.16016 Eigenvalues --- 0.16107 0.16236 0.17462 0.18238 0.19168 Eigenvalues --- 0.19863 0.21965 0.24721 0.24865 0.26829 Eigenvalues --- 0.29840 0.32251 0.33148 0.33510 0.33906 Eigenvalues --- 0.34012 0.34022 0.34104 0.34262 0.34355 Eigenvalues --- 0.34372 0.34772 0.35333 0.37752 0.39694 Eigenvalues --- 0.42564 0.45865 0.51861 0.55228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.59443827D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89398 -0.60537 -0.24514 -0.34193 0.29846 Iteration 1 RMS(Cart)= 0.00662298 RMS(Int)= 0.00003644 Iteration 2 RMS(Cart)= 0.00003686 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 -0.00005 -0.00050 0.00016 -0.00034 2.05762 R2 2.06077 -0.00005 -0.00038 0.00013 -0.00025 2.06051 R3 2.05536 -0.00006 -0.00036 0.00004 -0.00032 2.05504 R4 2.86726 0.00005 0.00006 -0.00009 -0.00003 2.86723 R5 2.06548 -0.00008 -0.00053 0.00014 -0.00039 2.06510 R6 2.91352 -0.00011 0.00002 -0.00051 -0.00049 2.91303 R7 2.67795 -0.00001 -0.00008 0.00012 0.00005 2.67800 R8 2.06761 -0.00009 -0.00044 0.00010 -0.00034 2.06728 R9 2.80644 -0.00024 -0.00047 -0.00071 -0.00118 2.80526 R10 2.71232 0.00044 0.00024 0.00102 0.00126 2.71358 R11 2.04955 -0.00009 -0.00046 -0.00002 -0.00048 2.04907 R12 2.80048 0.00000 -0.00005 0.00000 -0.00005 2.80043 R13 2.06255 -0.00003 -0.00026 0.00028 0.00002 2.06257 R14 2.07614 -0.00008 -0.00046 0.00000 -0.00046 2.07568 R15 2.06044 -0.00008 -0.00056 -0.00006 -0.00062 2.05983 R16 2.68606 -0.00013 -0.00015 0.00001 -0.00015 2.68592 R17 1.82888 -0.00025 -0.00087 0.00008 -0.00078 1.82810 R18 2.68373 0.00026 0.00055 0.00062 0.00117 2.68491 R19 1.82176 -0.00032 -0.00120 0.00017 -0.00103 1.82073 A1 1.89532 0.00000 -0.00002 -0.00002 -0.00004 1.89528 A2 1.89821 -0.00001 -0.00030 0.00021 -0.00008 1.89812 A3 1.92870 0.00000 0.00009 -0.00022 -0.00013 1.92857 A4 1.89466 0.00000 0.00001 0.00008 0.00009 1.89475 A5 1.93356 -0.00003 -0.00008 0.00017 0.00009 1.93365 A6 1.91268 0.00004 0.00028 -0.00021 0.00006 1.91274 A7 1.93178 -0.00001 -0.00038 0.00008 -0.00030 1.93148 A8 1.93815 -0.00004 0.00085 -0.00045 0.00040 1.93855 A9 1.85342 0.00006 0.00049 0.00020 0.00069 1.85411 A10 1.91108 0.00003 -0.00018 0.00048 0.00031 1.91139 A11 1.89372 -0.00003 -0.00083 0.00035 -0.00048 1.89325 A12 1.93471 -0.00001 0.00003 -0.00066 -0.00064 1.93407 A13 1.88395 -0.00005 -0.00112 0.00006 -0.00106 1.88289 A14 1.97863 0.00002 0.00133 0.00029 0.00162 1.98025 A15 1.83388 0.00011 0.00064 -0.00034 0.00030 1.83418 A16 1.93686 0.00004 0.00000 0.00045 0.00044 1.93730 A17 1.88254 -0.00006 -0.00109 -0.00006 -0.00115 1.88139 A18 1.94253 -0.00006 0.00012 -0.00044 -0.00032 1.94221 A19 2.04137 -0.00006 -0.00012 0.00008 -0.00004 2.04133 A20 2.14228 0.00004 -0.00004 -0.00011 -0.00016 2.14212 A21 2.08934 0.00003 0.00075 0.00066 0.00141 2.09075 A22 1.94159 -0.00004 -0.00055 -0.00019 -0.00074 1.94086 A23 1.95184 0.00001 0.00035 0.00009 0.00044 1.95227 A24 1.94868 0.00003 0.00039 -0.00004 0.00035 1.94903 A25 1.86201 -0.00001 -0.00051 -0.00036 -0.00087 1.86114 A26 1.89580 0.00000 -0.00019 0.00006 -0.00013 1.89567 A27 1.85966 0.00001 0.00049 0.00046 0.00096 1.86062 A28 1.91501 0.00009 0.00055 -0.00040 0.00015 1.91516 A29 1.77726 0.00001 0.00077 -0.00035 0.00042 1.77768 A30 1.89187 0.00006 -0.00018 -0.00022 -0.00040 1.89147 A31 1.77889 0.00015 0.00041 -0.00007 0.00034 1.77922 D1 -1.03819 -0.00002 0.00255 -0.00080 0.00175 -1.03644 D2 1.08830 -0.00002 0.00265 -0.00044 0.00220 1.09051 D3 -3.09019 -0.00001 0.00346 -0.00138 0.00208 -3.08811 D4 -3.13963 0.00000 0.00256 -0.00074 0.00182 -3.13780 D5 -1.01314 0.00000 0.00266 -0.00038 0.00228 -1.01086 D6 1.09155 0.00000 0.00347 -0.00132 0.00215 1.09370 D7 1.05337 -0.00001 0.00242 -0.00081 0.00161 1.05497 D8 -3.10333 -0.00001 0.00251 -0.00045 0.00206 -3.10127 D9 -0.99864 0.00000 0.00332 -0.00139 0.00194 -0.99670 D10 1.09106 0.00005 0.00297 0.00120 0.00417 1.09524 D11 -1.06181 0.00003 0.00289 0.00039 0.00329 -1.05852 D12 3.09652 0.00002 0.00154 0.00100 0.00253 3.09905 D13 -3.05360 0.00003 0.00293 0.00133 0.00427 -3.04933 D14 1.07672 0.00000 0.00286 0.00052 0.00338 1.08010 D15 -1.04815 -0.00001 0.00150 0.00112 0.00262 -1.04552 D16 -0.96486 0.00001 0.00181 0.00166 0.00347 -0.96139 D17 -3.11773 -0.00002 0.00174 0.00085 0.00258 -3.11515 D18 1.04059 -0.00002 0.00038 0.00145 0.00183 1.04242 D19 2.68593 0.00001 -0.00248 0.00073 -0.00175 2.68418 D20 0.60875 0.00000 -0.00187 0.00035 -0.00152 0.60723 D21 -1.49034 -0.00001 -0.00114 -0.00006 -0.00120 -1.49155 D22 -1.07289 -0.00006 -0.01055 -0.00392 -0.01447 -1.08736 D23 1.91509 0.00000 -0.00590 0.00089 -0.00502 1.91007 D24 3.08676 -0.00004 -0.01005 -0.00454 -0.01459 3.07218 D25 -0.20845 0.00002 -0.00540 0.00027 -0.00513 -0.21358 D26 0.99004 0.00004 -0.00875 -0.00447 -0.01322 0.97682 D27 -2.30517 0.00010 -0.00410 0.00033 -0.00377 -2.30894 D28 -2.89934 0.00002 0.00252 -0.00021 0.00231 -2.89703 D29 -0.89291 0.00000 0.00106 -0.00033 0.00073 -0.89217 D30 1.23563 -0.00003 0.00041 -0.00008 0.00033 1.23596 D31 0.59135 0.00001 0.00837 0.00695 0.01532 0.60667 D32 -1.48879 0.00003 0.00915 0.00748 0.01663 -1.47216 D33 2.71243 0.00000 0.00802 0.00686 0.01488 2.72731 D34 -2.70793 0.00006 0.01307 0.01183 0.02491 -2.68302 D35 1.49512 0.00009 0.01385 0.01236 0.02622 1.52133 D36 -0.58685 0.00005 0.01272 0.01174 0.02446 -0.56238 D37 1.29378 0.00000 -0.00016 -0.00027 -0.00043 1.29335 D38 -1.63395 -0.00006 -0.00078 -0.01109 -0.01187 -1.64582 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.030228 0.001800 NO RMS Displacement 0.006623 0.001200 NO Predicted change in Energy=-4.981880D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.308359 -2.623710 0.400305 2 6 0 -0.542832 -2.227788 -0.151334 3 1 0 -0.333126 -2.307596 -1.218375 4 1 0 -1.418138 -2.831915 0.075560 5 6 0 -0.804945 -0.785364 0.239592 6 1 0 -1.011074 -0.707227 1.309930 7 6 0 0.394616 0.113232 -0.120732 8 1 0 0.517766 0.089305 -1.207472 9 6 0 1.651905 -0.276053 0.565823 10 1 0 1.657978 -0.221172 1.648736 11 6 0 2.796975 -0.890230 -0.146707 12 1 0 2.894676 -0.488611 -1.156883 13 1 0 2.678501 -1.977270 -0.250587 14 1 0 3.735076 -0.728452 0.384259 15 8 0 -1.964246 -0.386668 -0.471279 16 8 0 -2.624930 0.655491 0.234110 17 1 0 -2.044300 1.410173 0.063348 18 8 0 -0.009745 1.441390 0.245985 19 8 0 0.894429 2.364135 -0.345336 20 1 0 1.530966 2.502341 0.364618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088846 0.000000 3 H 1.769620 1.090378 0.000000 4 H 1.769068 1.087480 1.768172 0.000000 5 C 2.155178 1.517271 2.159969 2.142728 0.000000 6 H 2.498246 2.160242 3.068081 2.490717 1.092803 7 C 2.787431 2.521928 2.755873 3.463885 1.541511 8 H 3.160577 2.758480 2.543476 3.731946 2.146766 9 C 2.709983 3.023318 3.354233 4.024668 2.530205 10 H 3.025267 3.479989 4.066693 4.330514 2.893094 11 C 3.081782 3.597692 3.599296 4.646151 3.624092 12 H 3.697636 3.981498 3.705563 5.060668 3.965526 13 H 2.541479 3.232583 3.180507 4.197528 3.714203 14 H 3.915948 4.564577 4.648914 5.574538 4.542682 15 O 3.305867 2.347873 2.628435 2.564469 1.417137 16 O 4.402836 3.577289 4.017706 3.693708 2.321301 17 H 4.681961 3.941478 4.288675 4.288069 2.527340 18 O 4.080447 3.728929 4.037799 4.502639 2.364492 19 O 5.077209 4.815507 4.908580 5.702986 3.626204 20 H 5.269957 5.190469 5.395943 6.102054 4.034987 6 7 8 9 10 6 H 0.000000 7 C 2.167005 0.000000 8 H 3.051086 1.093957 0.000000 9 C 2.798404 1.484478 2.136429 0.000000 10 H 2.734022 2.199757 3.091020 1.084321 0.000000 11 C 4.081239 2.603639 2.698055 1.481923 2.229029 12 H 4.624699 2.772386 2.446681 2.134801 3.077734 13 H 4.202521 3.098902 3.139288 2.148154 2.780787 14 H 4.835624 3.481684 3.681496 2.139447 2.484064 15 O 2.045483 2.436599 2.632284 3.763558 4.200282 16 O 2.370426 3.088303 3.503608 4.389661 4.594890 17 H 2.665502 2.768438 3.150216 4.093625 4.345297 18 O 2.598306 1.435964 2.054006 2.411013 2.741008 19 O 3.975438 2.316640 2.461708 2.893885 3.353079 20 H 4.202013 2.689739 3.052996 2.788294 3.013738 11 12 13 14 15 11 C 0.000000 12 H 1.091466 0.000000 13 H 1.098401 1.756192 0.000000 14 H 1.090014 1.771697 1.754688 0.000000 15 O 4.798765 4.908113 4.912619 5.773304 0.000000 16 O 5.650781 5.806022 5.940769 6.510570 1.421327 17 H 5.364132 5.430270 5.820496 6.170728 1.876399 18 O 3.669922 3.758804 4.377269 4.330244 2.770621 19 O 3.774920 3.577395 4.694644 4.262121 3.969232 20 H 3.657016 3.622218 4.665001 3.911075 4.611031 16 17 18 19 20 16 O 0.000000 17 H 0.967387 0.000000 18 O 2.730746 2.042975 0.000000 19 O 3.954885 3.116599 1.420791 0.000000 20 H 4.549656 3.750483 1.874428 0.963491 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 0.366276 -2.615741 0.431572 2 6 0 -0.496311 -2.244367 -0.119438 3 1 0 -0.291874 -2.333830 -1.186736 4 1 0 -1.357679 -2.863082 0.121081 5 6 0 -0.785187 -0.802569 0.254565 6 1 0 -0.985992 -0.714660 1.325157 7 6 0 0.393518 0.115355 -0.125338 8 1 0 0.510156 0.079746 -1.212476 9 6 0 1.662841 -0.239399 0.557776 10 1 0 1.674743 -0.170279 1.639826 11 6 0 2.815568 -0.839509 -0.154391 12 1 0 2.898602 -0.449212 -1.170300 13 1 0 2.718559 -1.929989 -0.243428 14 1 0 3.753573 -0.651854 0.368164 15 8 0 -1.956892 -0.436739 -0.453639 16 8 0 -2.634092 0.600944 0.242626 17 1 0 -2.070034 1.364936 0.058257 18 8 0 -0.035405 1.439725 0.226885 19 8 0 0.846007 2.372794 -0.382330 20 1 0 1.484143 2.533114 0.321512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9095294 1.3010521 0.8291757 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 503.6215751995 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 = 503.6099232871 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 0.000006 -0.000343 Ang= 0.04 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) = -497.837172373 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.000069537 -0.000004827 0.000018053 2 6 -0.000005761 0.000007702 0.000005187 3 1 -0.000003691 -0.000000518 -0.000046639 4 1 -0.000034214 -0.000029835 0.000007136 5 6 0.000002178 0.000121771 0.000008746 6 1 -0.000022363 -0.000012518 0.000054812 7 6 0.000083830 -0.000184087 -0.000022147 8 1 0.000003105 -0.000017611 -0.000050285 9 6 -0.000049962 -0.000057777 0.000003996 10 1 0.000007923 0.000028179 0.000030386 11 6 0.000029109 0.000067294 0.000047052 12 1 0.000020285 0.000042076 -0.000052226 13 1 -0.000030990 -0.000048747 -0.000050113 14 1 0.000019593 -0.000021019 0.000035634 15 8 -0.000084610 0.000082567 0.000044653 16 8 -0.000058077 -0.000192125 -0.000012433 17 1 0.000117766 0.000094946 -0.000058223 18 8 0.000028315 0.000220607 0.000002198 19 8 -0.000179289 -0.000094405 -0.000086039 20 1 0.000087316 -0.000001672 0.000120251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220607 RMS 0.000071088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154921 RMS 0.000043622 Search for a local minimum. Step number 11 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 DE= -5.79D-06 DEPred=-4.98D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 5.4190D-01 1.8010D-01 Trust test= 1.16D+00 RLast= 6.00D-02 DXMaxT set to 3.22D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00085 0.00376 0.00440 0.00527 0.00734 Eigenvalues --- 0.00934 0.00997 0.01464 0.03124 0.04477 Eigenvalues --- 0.04874 0.05253 0.05605 0.05731 0.06130 Eigenvalues --- 0.07118 0.07184 0.07773 0.08449 0.15789 Eigenvalues --- 0.15937 0.15991 0.15998 0.16006 0.16025 Eigenvalues --- 0.16129 0.16317 0.17695 0.18443 0.19071 Eigenvalues --- 0.19875 0.21965 0.24696 0.25264 0.26723 Eigenvalues --- 0.29969 0.32337 0.33178 0.33554 0.33899 Eigenvalues --- 0.34014 0.34036 0.34099 0.34282 0.34314 Eigenvalues --- 0.34370 0.34761 0.35647 0.37983 0.40181 Eigenvalues --- 0.42186 0.45941 0.52084 0.60673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.92529207D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23277 -0.19704 -0.03725 -0.01367 0.01519 Iteration 1 RMS(Cart)= 0.00415291 RMS(Int)= 0.00002126 Iteration 2 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05762 0.00007 -0.00010 0.00010 0.00000 2.05762 R2 2.06051 0.00004 -0.00007 0.00006 -0.00001 2.06050 R3 2.05504 0.00005 -0.00009 0.00008 -0.00001 2.05503 R4 2.86723 0.00003 -0.00001 0.00010 0.00010 2.86732 R5 2.06510 0.00006 -0.00011 0.00005 -0.00005 2.06505 R6 2.91303 -0.00002 -0.00015 0.00005 -0.00009 2.91294 R7 2.67800 0.00003 0.00000 0.00012 0.00012 2.67812 R8 2.06728 0.00005 -0.00010 0.00006 -0.00004 2.06724 R9 2.80526 0.00000 -0.00031 -0.00008 -0.00039 2.80486 R10 2.71358 0.00014 0.00036 0.00031 0.00067 2.71425 R11 2.04907 0.00003 -0.00013 0.00000 -0.00013 2.04894 R12 2.80043 0.00002 -0.00001 0.00003 0.00001 2.80044 R13 2.06257 0.00007 -0.00001 0.00019 0.00018 2.06275 R14 2.07568 0.00006 -0.00013 0.00010 -0.00003 2.07564 R15 2.05983 0.00003 -0.00016 -0.00004 -0.00020 2.05963 R16 2.68592 -0.00013 -0.00005 -0.00011 -0.00016 2.68576 R17 1.82810 0.00015 -0.00022 0.00020 -0.00002 1.82807 R18 2.68491 -0.00013 0.00029 -0.00016 0.00014 2.68504 R19 1.82073 0.00015 -0.00030 0.00011 -0.00018 1.82055 A1 1.89528 0.00000 -0.00001 -0.00002 -0.00003 1.89525 A2 1.89812 0.00001 -0.00002 0.00009 0.00007 1.89819 A3 1.92857 -0.00002 -0.00003 -0.00008 -0.00011 1.92847 A4 1.89475 0.00000 0.00002 -0.00004 -0.00002 1.89473 A5 1.93365 -0.00001 0.00000 -0.00005 -0.00006 1.93359 A6 1.91274 0.00001 0.00004 0.00011 0.00015 1.91289 A7 1.93148 0.00001 -0.00008 -0.00009 -0.00017 1.93131 A8 1.93855 -0.00005 0.00010 -0.00010 -0.00001 1.93854 A9 1.85411 0.00000 0.00016 0.00004 0.00020 1.85431 A10 1.91139 0.00001 0.00008 0.00002 0.00011 1.91149 A11 1.89325 -0.00001 -0.00014 -0.00005 -0.00019 1.89305 A12 1.93407 0.00003 -0.00013 0.00018 0.00005 1.93412 A13 1.88289 0.00002 -0.00028 -0.00002 -0.00030 1.88260 A14 1.98025 -0.00002 0.00042 0.00021 0.00063 1.98088 A15 1.83418 -0.00003 0.00009 -0.00016 -0.00007 1.83411 A16 1.93730 0.00000 0.00013 0.00008 0.00021 1.93751 A17 1.88139 0.00000 -0.00034 -0.00011 -0.00046 1.88094 A18 1.94221 0.00003 -0.00007 -0.00002 -0.00009 1.94213 A19 2.04133 0.00000 -0.00001 0.00003 0.00001 2.04134 A20 2.14212 -0.00001 0.00000 -0.00020 -0.00021 2.14192 A21 2.09075 0.00002 0.00034 0.00037 0.00071 2.09146 A22 1.94086 0.00000 -0.00019 -0.00017 -0.00036 1.94050 A23 1.95227 0.00000 0.00011 0.00007 0.00018 1.95245 A24 1.94903 0.00000 0.00009 0.00007 0.00016 1.94919 A25 1.86114 -0.00001 -0.00019 -0.00033 -0.00052 1.86062 A26 1.89567 0.00001 -0.00004 0.00004 0.00000 1.89567 A27 1.86062 0.00001 0.00022 0.00031 0.00054 1.86115 A28 1.91516 -0.00001 0.00006 0.00012 0.00018 1.91534 A29 1.77768 -0.00008 0.00015 -0.00016 -0.00001 1.77767 A30 1.89147 -0.00003 -0.00013 -0.00023 -0.00036 1.89111 A31 1.77922 -0.00005 0.00006 -0.00034 -0.00028 1.77894 D1 -1.03644 -0.00001 0.00028 -0.00096 -0.00068 -1.03712 D2 1.09051 -0.00003 0.00040 -0.00107 -0.00066 1.08985 D3 -3.08811 -0.00001 0.00040 -0.00088 -0.00048 -3.08859 D4 -3.13780 0.00000 0.00032 -0.00085 -0.00053 -3.13833 D5 -1.01086 -0.00001 0.00044 -0.00095 -0.00051 -1.01137 D6 1.09370 0.00000 0.00044 -0.00077 -0.00033 1.09337 D7 1.05497 0.00000 0.00027 -0.00084 -0.00057 1.05441 D8 -3.10127 -0.00001 0.00039 -0.00094 -0.00055 -3.10182 D9 -0.99670 0.00000 0.00039 -0.00075 -0.00037 -0.99707 D10 1.09524 0.00001 0.00090 0.00060 0.00150 1.09674 D11 -1.05852 0.00000 0.00065 0.00038 0.00103 -1.05749 D12 3.09905 0.00000 0.00043 0.00039 0.00081 3.09986 D13 -3.04933 0.00000 0.00092 0.00044 0.00136 -3.04797 D14 1.08010 -0.00001 0.00067 0.00022 0.00089 1.08099 D15 -1.04552 -0.00001 0.00045 0.00022 0.00068 -1.04485 D16 -0.96139 0.00001 0.00072 0.00050 0.00122 -0.96017 D17 -3.11515 0.00001 0.00047 0.00028 0.00075 -3.11440 D18 1.04242 0.00001 0.00025 0.00029 0.00053 1.04295 D19 2.68418 0.00004 -0.00048 0.00057 0.00009 2.68427 D20 0.60723 0.00003 -0.00041 0.00068 0.00027 0.60751 D21 -1.49155 0.00001 -0.00034 0.00058 0.00024 -1.49131 D22 -1.08736 0.00004 -0.00333 -0.00020 -0.00353 -1.09088 D23 1.91007 0.00006 -0.00071 0.00142 0.00071 1.91078 D24 3.07218 0.00002 -0.00337 -0.00038 -0.00375 3.06843 D25 -0.21358 0.00004 -0.00075 0.00124 0.00049 -0.21310 D26 0.97682 0.00001 -0.00297 -0.00028 -0.00325 0.97357 D27 -2.30894 0.00002 -0.00036 0.00134 0.00099 -2.30796 D28 -2.89703 -0.00001 0.00063 0.00076 0.00140 -2.89563 D29 -0.89217 0.00000 0.00021 0.00062 0.00082 -0.89135 D30 1.23596 0.00002 0.00010 0.00062 0.00072 1.23668 D31 0.60667 0.00002 0.00330 0.00735 0.01064 0.61731 D32 -1.47216 0.00004 0.00360 0.00783 0.01142 -1.46074 D33 2.72731 0.00003 0.00318 0.00733 0.01051 2.73782 D34 -2.68302 0.00003 0.00595 0.00898 0.01494 -2.66808 D35 1.52133 0.00005 0.00626 0.00946 0.01572 1.53705 D36 -0.56238 0.00004 0.00584 0.00897 0.01480 -0.54758 D37 1.29335 0.00001 0.00003 -0.00047 -0.00045 1.29290 D38 -1.64582 0.00001 -0.00298 0.00232 -0.00066 -1.64648 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.021736 0.001800 NO RMS Displacement 0.004153 0.001200 NO Predicted change in Energy=-1.419357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.308263 -2.623754 0.402282 2 6 0 -0.542946 -2.228437 -0.149765 3 1 0 -0.333036 -2.308979 -1.216704 4 1 0 -1.418176 -2.832568 0.077391 5 6 0 -0.805210 -0.785683 0.240032 6 1 0 -1.012056 -0.706997 1.310164 7 6 0 0.394639 0.112535 -0.120063 8 1 0 0.517314 0.088894 -1.206843 9 6 0 1.652018 -0.276502 0.566019 10 1 0 1.659518 -0.218391 1.648688 11 6 0 2.797145 -0.889705 -0.147271 12 1 0 2.900585 -0.479331 -1.153450 13 1 0 2.673835 -1.975089 -0.262089 14 1 0 3.733810 -0.737046 0.388690 15 8 0 -1.964170 -0.387159 -0.471619 16 8 0 -2.625044 0.655566 0.232587 17 1 0 -2.043986 1.409924 0.061915 18 8 0 -0.009607 1.441113 0.246644 19 8 0 0.894112 2.363397 -0.346259 20 1 0 1.530903 2.502223 0.363215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088847 0.000000 3 H 1.769595 1.090371 0.000000 4 H 1.769110 1.087475 1.768151 0.000000 5 C 2.155146 1.517321 2.159967 2.142876 0.000000 6 H 2.498289 2.160148 3.067976 2.490525 1.092776 7 C 2.787038 2.521924 2.756059 3.463946 1.541462 8 H 3.160924 2.758911 2.544206 3.732334 2.146486 9 C 2.709627 3.023287 3.354028 4.024714 2.530514 10 H 3.027406 3.482178 4.068329 4.333023 2.894999 11 C 3.082770 3.598392 3.599453 4.646948 3.624609 12 H 3.706614 3.990571 3.715900 5.069950 3.970965 13 H 2.541277 3.228697 3.172388 4.194648 3.710872 14 H 3.910783 4.561231 4.646235 5.570555 4.541715 15 O 3.306056 2.348142 2.628524 2.565062 1.417199 16 O 4.403069 3.577541 4.017744 3.694278 2.321432 17 H 4.681825 3.941523 4.288643 4.288428 2.527248 18 O 4.080245 3.729234 4.038462 4.503005 2.364666 19 O 5.076929 4.815464 4.908632 5.703000 3.626037 20 H 5.269916 5.190679 5.396117 6.102357 4.035211 6 7 8 9 10 6 H 0.000000 7 C 2.167019 0.000000 8 H 3.050858 1.093937 0.000000 9 C 2.799351 1.484270 2.136377 0.000000 10 H 2.736903 2.199525 3.090811 1.084253 0.000000 11 C 4.082586 2.603317 2.697773 1.481931 2.229423 12 H 4.629253 2.774519 2.450655 2.134627 3.075762 13 H 4.203074 3.094039 3.131001 2.148272 2.786735 14 H 4.834590 3.482913 3.684257 2.139488 2.481791 15 O 2.045377 2.436651 2.631528 3.763741 4.201820 16 O 2.370544 3.088322 3.502497 4.390123 4.596369 17 H 2.665401 2.768254 3.148830 4.093727 4.345711 18 O 2.598144 1.436317 2.053964 2.411057 2.739646 19 O 3.975491 2.316683 2.460884 2.894087 3.351312 20 H 4.202671 2.689844 3.052311 2.788747 3.011765 11 12 13 14 15 11 C 0.000000 12 H 1.091559 0.000000 13 H 1.098383 1.755913 0.000000 14 H 1.089908 1.771688 1.754939 0.000000 15 O 4.798737 4.913169 4.906782 5.773173 0.000000 16 O 5.650866 5.808757 5.936595 6.511433 1.421244 17 H 5.363638 5.430947 5.815594 6.172455 1.876310 18 O 3.669569 3.757337 4.373797 4.333328 2.771064 19 O 3.774097 3.571917 4.690091 4.268112 3.968759 20 H 3.656384 3.614687 4.663005 3.917437 4.610966 16 17 18 19 20 16 O 0.000000 17 H 0.967375 0.000000 18 O 2.730895 2.042987 0.000000 19 O 3.954265 3.115789 1.420863 0.000000 20 H 4.549626 3.750164 1.874224 0.963394 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 0.365499 -2.615771 0.432641 2 6 0 -0.497015 -2.244570 -0.118600 3 1 0 -0.292430 -2.334436 -1.185829 4 1 0 -1.358468 -2.863128 0.121996 5 6 0 -0.785636 -0.802511 0.254800 6 1 0 -0.987099 -0.714397 1.325224 7 6 0 0.393608 0.114849 -0.124594 8 1 0 0.509708 0.079873 -1.211790 9 6 0 1.662941 -0.240262 0.557863 10 1 0 1.676270 -0.168279 1.639642 11 6 0 2.815504 -0.839476 -0.155342 12 1 0 2.904190 -0.439919 -1.167267 13 1 0 2.713246 -1.928475 -0.255691 14 1 0 3.752362 -0.661352 0.372359 15 8 0 -1.956928 -0.436275 -0.454003 16 8 0 -2.634016 0.601896 0.241474 17 1 0 -2.069319 1.365482 0.057445 18 8 0 -0.034823 1.439634 0.228106 19 8 0 0.846369 2.372185 -0.382387 20 1 0 1.484819 2.532693 0.320997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9096628 1.3009520 0.8291764 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 503.6155509834 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 = 503.6038984121 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000015 0.000126 Ang= -0.02 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) = -497.837174707 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.000064595 -0.000006636 0.000024403 2 6 -0.000017028 0.000045666 -0.000014704 3 1 -0.000002743 -0.000003406 -0.000055873 4 1 -0.000038392 -0.000023760 0.000010410 5 6 -0.000029126 0.000092103 0.000068190 6 1 -0.000008968 -0.000005519 0.000080277 7 6 -0.000081831 -0.000025226 -0.000087243 8 1 0.000028921 -0.000040273 -0.000062639 9 6 0.000013280 -0.000010219 0.000054493 10 1 0.000004336 -0.000018278 0.000054184 11 6 0.000017899 0.000076591 0.000030824 12 1 0.000020789 0.000033627 -0.000059609 13 1 -0.000037723 -0.000055105 -0.000044662 14 1 0.000022173 -0.000020909 0.000040874 15 8 -0.000018475 0.000013063 -0.000009226 16 8 -0.000065624 -0.000178365 0.000023335 17 1 0.000121953 0.000110253 -0.000052939 18 8 0.000099144 0.000096143 -0.000079237 19 8 -0.000253853 -0.000117028 -0.000090143 20 1 0.000160673 0.000037279 0.000169285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253853 RMS 0.000072683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236094 RMS 0.000048073 Search for a local minimum. Step number 12 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 DE= -2.33D-06 DEPred=-1.42D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 5.4190D-01 9.9562D-02 Trust test= 1.64D+00 RLast= 3.32D-02 DXMaxT set to 3.22D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00052 0.00245 0.00429 0.00489 0.00657 Eigenvalues --- 0.00926 0.01107 0.01447 0.03116 0.04496 Eigenvalues --- 0.04873 0.05285 0.05609 0.05728 0.06369 Eigenvalues --- 0.07126 0.07197 0.07845 0.08510 0.15822 Eigenvalues --- 0.15934 0.15991 0.16001 0.16004 0.16023 Eigenvalues --- 0.16182 0.16634 0.17696 0.18426 0.18978 Eigenvalues --- 0.20113 0.22167 0.24905 0.25972 0.27456 Eigenvalues --- 0.30036 0.32912 0.33213 0.33609 0.33898 Eigenvalues --- 0.34018 0.34040 0.34116 0.34322 0.34369 Eigenvalues --- 0.34739 0.35161 0.36531 0.37404 0.40256 Eigenvalues --- 0.41645 0.45886 0.52058 0.63060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.25162895D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.94603 -1.75465 -0.48674 0.23064 0.06473 Iteration 1 RMS(Cart)= 0.01365653 RMS(Int)= 0.00023018 Iteration 2 RMS(Cart)= 0.00023968 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05762 0.00007 0.00007 -0.00004 0.00003 2.05765 R2 2.06050 0.00005 0.00002 0.00001 0.00003 2.06053 R3 2.05503 0.00005 0.00001 -0.00002 -0.00001 2.05502 R4 2.86732 0.00000 0.00021 -0.00010 0.00012 2.86744 R5 2.06505 0.00008 -0.00004 0.00007 0.00002 2.06507 R6 2.91294 -0.00001 -0.00029 0.00001 -0.00028 2.91266 R7 2.67812 -0.00003 0.00024 -0.00023 0.00001 2.67813 R8 2.06724 0.00007 -0.00003 0.00002 -0.00001 2.06723 R9 2.80486 0.00007 -0.00085 0.00014 -0.00071 2.80416 R10 2.71425 0.00001 0.00153 0.00001 0.00154 2.71579 R11 2.04894 0.00005 -0.00022 -0.00003 -0.00025 2.04869 R12 2.80044 0.00002 0.00005 0.00004 0.00009 2.80053 R13 2.06275 0.00007 0.00040 0.00017 0.00056 2.06331 R14 2.07564 0.00006 -0.00003 0.00002 -0.00002 2.07563 R15 2.05963 0.00004 -0.00035 -0.00021 -0.00056 2.05907 R16 2.68576 -0.00009 -0.00039 -0.00018 -0.00057 2.68519 R17 1.82807 0.00017 0.00000 0.00001 0.00002 1.82809 R18 2.68504 -0.00014 0.00033 -0.00022 0.00010 2.68515 R19 1.82055 0.00024 -0.00026 0.00005 -0.00022 1.82034 A1 1.89525 0.00001 -0.00009 0.00007 -0.00002 1.89523 A2 1.89819 0.00001 0.00020 0.00001 0.00021 1.89840 A3 1.92847 -0.00002 -0.00024 -0.00009 -0.00033 1.92813 A4 1.89473 0.00000 -0.00003 -0.00003 -0.00006 1.89467 A5 1.93359 0.00000 -0.00012 -0.00012 -0.00024 1.93335 A6 1.91289 0.00000 0.00029 0.00015 0.00045 1.91334 A7 1.93131 0.00002 -0.00029 0.00008 -0.00022 1.93110 A8 1.93854 -0.00003 -0.00015 0.00005 -0.00010 1.93845 A9 1.85431 -0.00002 0.00046 -0.00045 0.00001 1.85432 A10 1.91149 0.00000 0.00027 0.00006 0.00032 1.91181 A11 1.89305 0.00001 -0.00029 0.00012 -0.00018 1.89287 A12 1.93412 0.00002 0.00001 0.00014 0.00015 1.93426 A13 1.88260 0.00005 -0.00049 0.00021 -0.00027 1.88232 A14 1.98088 -0.00006 0.00113 -0.00005 0.00108 1.98196 A15 1.83411 -0.00002 -0.00015 0.00012 -0.00003 1.83408 A16 1.93751 0.00000 0.00047 -0.00003 0.00043 1.93794 A17 1.88094 0.00001 -0.00088 -0.00011 -0.00099 1.87994 A18 1.94213 0.00003 -0.00021 -0.00012 -0.00034 1.94179 A19 2.04134 0.00003 0.00003 0.00018 0.00019 2.04153 A20 2.14192 -0.00005 -0.00035 -0.00061 -0.00098 2.14094 A21 2.09146 0.00002 0.00141 0.00048 0.00187 2.09333 A22 1.94050 0.00001 -0.00069 -0.00020 -0.00088 1.93962 A23 1.95245 -0.00002 0.00033 -0.00011 0.00022 1.95267 A24 1.94919 0.00000 0.00031 0.00028 0.00059 1.94978 A25 1.86062 -0.00001 -0.00101 -0.00060 -0.00161 1.85901 A26 1.89567 0.00001 0.00002 0.00010 0.00012 1.89579 A27 1.86115 0.00001 0.00104 0.00052 0.00156 1.86271 A28 1.91534 -0.00008 0.00026 -0.00025 0.00001 1.91535 A29 1.77767 -0.00007 -0.00018 0.00006 -0.00012 1.77754 A30 1.89111 0.00005 -0.00062 0.00021 -0.00041 1.89070 A31 1.77894 0.00001 -0.00040 0.00036 -0.00004 1.77890 D1 -1.03712 0.00000 -0.00206 -0.00106 -0.00312 -1.04024 D2 1.08985 -0.00001 -0.00202 -0.00090 -0.00292 1.08692 D3 -3.08859 -0.00002 -0.00182 -0.00098 -0.00280 -3.09139 D4 -3.13833 0.00000 -0.00171 -0.00102 -0.00272 -3.14106 D5 -1.01137 -0.00001 -0.00167 -0.00086 -0.00253 -1.01390 D6 1.09337 -0.00001 -0.00147 -0.00093 -0.00240 1.09097 D7 1.05441 0.00000 -0.00178 -0.00100 -0.00279 1.05162 D8 -3.10182 -0.00001 -0.00175 -0.00084 -0.00259 -3.10441 D9 -0.99707 -0.00001 -0.00154 -0.00092 -0.00246 -0.99953 D10 1.09674 -0.00002 0.00341 -0.00121 0.00220 1.09894 D11 -1.05749 -0.00001 0.00241 -0.00129 0.00112 -1.05637 D12 3.09986 0.00000 0.00212 -0.00119 0.00093 3.10079 D13 -3.04797 -0.00002 0.00312 -0.00104 0.00208 -3.04589 D14 1.08099 -0.00001 0.00212 -0.00112 0.00100 1.08199 D15 -1.04485 0.00000 0.00183 -0.00102 0.00081 -1.04404 D16 -0.96017 0.00001 0.00293 -0.00078 0.00216 -0.95802 D17 -3.11440 0.00002 0.00193 -0.00085 0.00108 -3.11332 D18 1.04295 0.00003 0.00164 -0.00075 0.00089 1.04384 D19 2.68427 0.00004 0.00078 -0.00012 0.00067 2.68494 D20 0.60751 0.00002 0.00103 -0.00002 0.00101 0.60852 D21 -1.49131 0.00000 0.00089 -0.00025 0.00064 -1.49067 D22 -1.09088 0.00006 -0.00619 0.00291 -0.00328 -1.09417 D23 1.91078 0.00005 0.00273 0.00333 0.00606 1.91683 D24 3.06843 0.00004 -0.00672 0.00269 -0.00402 3.06440 D25 -0.21310 0.00003 0.00220 0.00312 0.00531 -0.20778 D26 0.97357 0.00002 -0.00577 0.00294 -0.00283 0.97074 D27 -2.30796 0.00001 0.00314 0.00337 0.00651 -2.30145 D28 -2.89563 -0.00005 0.00235 -0.00123 0.00112 -2.89451 D29 -0.89135 0.00000 0.00133 -0.00098 0.00035 -0.89100 D30 1.23668 0.00002 0.00119 -0.00117 0.00002 1.23670 D31 0.61731 0.00002 0.02058 0.01305 0.03363 0.65094 D32 -1.46074 0.00004 0.02210 0.01402 0.03612 -1.42462 D33 2.73782 0.00004 0.02033 0.01324 0.03357 2.77139 D34 -2.66808 0.00002 0.02963 0.01346 0.04310 -2.62499 D35 1.53705 0.00003 0.03115 0.01443 0.04559 1.58264 D36 -0.54758 0.00003 0.02939 0.01365 0.04304 -0.50454 D37 1.29290 0.00000 -0.00157 0.00120 -0.00037 1.29253 D38 -1.64648 0.00000 -0.00341 -0.00044 -0.00385 -1.65032 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.071675 0.001800 NO RMS Displacement 0.013662 0.001200 NO Predicted change in Energy=-3.685499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.307799 -2.623961 0.407187 2 6 0 -0.544563 -2.230569 -0.144481 3 1 0 -0.336347 -2.313754 -1.211565 4 1 0 -1.419189 -2.834467 0.085573 5 6 0 -0.806211 -0.786697 0.241819 6 1 0 -1.014075 -0.705692 1.311592 7 6 0 0.394493 0.109700 -0.119330 8 1 0 0.516410 0.085061 -1.206168 9 6 0 1.651809 -0.278322 0.566630 10 1 0 1.661058 -0.215461 1.648887 11 6 0 2.798611 -0.886030 -0.148765 12 1 0 2.921226 -0.446735 -1.140803 13 1 0 2.661314 -1.965243 -0.300018 14 1 0 3.729592 -0.762770 0.403808 15 8 0 -1.964409 -0.389074 -0.471583 16 8 0 -2.624510 0.656068 0.229142 17 1 0 -2.042371 1.409236 0.056857 18 8 0 -0.008841 1.439990 0.245362 19 8 0 0.895368 2.360148 -0.350225 20 1 0 1.530749 2.502583 0.359643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088861 0.000000 3 H 1.769608 1.090386 0.000000 4 H 1.769247 1.087468 1.768122 0.000000 5 C 2.154972 1.517384 2.159862 2.143249 0.000000 6 H 2.499011 2.160055 3.067817 2.489764 1.092787 7 C 2.785254 2.521769 2.756852 3.464036 1.541314 8 H 3.159942 2.759526 2.545886 3.733468 2.146150 9 C 2.708100 3.023408 3.355253 4.024465 2.530970 10 H 3.028861 3.484479 4.071197 4.334866 2.897165 11 C 3.087658 3.603418 3.604982 4.652006 3.627281 12 H 3.737190 4.023234 3.755336 5.103377 3.990114 13 H 2.544225 3.220596 3.152514 4.189837 3.702201 14 H 3.895216 4.552303 4.641857 5.559060 4.538758 15 O 3.306038 2.348204 2.627271 2.566639 1.417204 16 O 4.403264 3.577492 4.016363 3.695572 2.321194 17 H 4.681101 3.941084 4.287198 4.289312 2.526742 18 O 4.079479 3.729876 4.039863 4.503953 2.365153 19 O 5.075456 4.815642 4.909622 5.703606 3.626089 20 H 5.270608 5.192666 5.399244 6.104207 4.036660 6 7 8 9 10 6 H 0.000000 7 C 2.167133 0.000000 8 H 3.050704 1.093933 0.000000 9 C 2.800813 1.483896 2.136350 0.000000 10 H 2.740517 2.199206 3.090610 1.084120 0.000000 11 C 4.086777 2.602332 2.696212 1.481977 2.230526 12 H 4.644125 2.781620 2.463781 2.134271 3.069834 13 H 4.206215 3.078395 3.102493 2.148460 2.803655 14 H 4.830084 3.486799 3.692611 2.139716 2.475601 15 O 2.045262 2.436652 2.630377 3.763932 4.203634 16 O 2.370568 3.087771 3.500221 4.390204 4.597970 17 H 2.665459 2.767334 3.145797 4.093249 4.346215 18 O 2.598325 1.437132 2.053938 2.411134 2.738424 19 O 3.975800 2.317046 2.460136 2.893847 3.349103 20 H 4.204208 2.691910 3.053696 2.791224 3.011128 11 12 13 14 15 11 C 0.000000 12 H 1.091858 0.000000 13 H 1.098375 1.755090 0.000000 14 H 1.089613 1.771767 1.755714 0.000000 15 O 4.799743 4.931592 4.889893 5.773006 0.000000 16 O 5.650764 5.817913 5.923784 6.512928 1.420940 17 H 5.361496 5.432892 5.799924 6.176856 1.875965 18 O 3.667083 3.750531 4.361511 4.342020 2.771954 19 O 3.768367 3.550733 4.672268 4.284158 3.968787 20 H 3.653581 3.589323 4.655619 3.936926 4.611804 16 17 18 19 20 16 O 0.000000 17 H 0.967383 0.000000 18 O 2.730663 2.042480 0.000000 19 O 3.953365 3.114525 1.420919 0.000000 20 H 4.548936 3.748903 1.874167 0.963280 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 0.358250 -2.616754 0.433428 2 6 0 -0.504343 -2.244360 -0.116910 3 1 0 -0.301445 -2.335568 -1.184363 4 1 0 -1.366781 -2.860880 0.125355 5 6 0 -0.788810 -0.801135 0.255426 6 1 0 -0.991300 -0.712071 1.325589 7 6 0 0.393695 0.112079 -0.123214 8 1 0 0.509159 0.077681 -1.210493 9 6 0 1.661926 -0.246409 0.558712 10 1 0 1.676907 -0.171559 1.640142 11 6 0 2.814661 -0.841798 -0.157507 12 1 0 2.923290 -0.411310 -1.155021 13 1 0 2.695345 -1.924833 -0.296168 14 1 0 3.746810 -0.696267 0.387630 15 8 0 -1.958281 -0.431618 -0.454690 16 8 0 -2.632158 0.609446 0.238957 17 1 0 -2.064407 1.370730 0.054741 18 8 0 -0.030579 1.439036 0.229667 19 8 0 0.853586 2.368266 -0.381721 20 1 0 1.490844 2.529528 0.322414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9110163 1.3003327 0.8292121 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 503.6161699084 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 = 503.6045169084 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000342 0.000103 0.001277 Ang= -0.15 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) = -497.837180168 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.000053837 -0.000028374 0.000029847 2 6 0.000019199 0.000091078 -0.000044545 3 1 -0.000000394 -0.000007528 -0.000053267 4 1 -0.000046097 -0.000003104 0.000017738 5 6 -0.000051885 -0.000008366 0.000134129 6 1 0.000024682 0.000013122 0.000085023 7 6 -0.000316677 0.000343007 -0.000188839 8 1 0.000071736 -0.000093974 -0.000065704 9 6 0.000128970 0.000043600 0.000151594 10 1 0.000002233 -0.000101169 0.000082581 11 6 -0.000010606 0.000072287 -0.000001967 12 1 0.000022166 0.000020380 -0.000062009 13 1 -0.000055420 -0.000049467 -0.000027812 14 1 0.000024149 -0.000012621 0.000043077 15 8 0.000090222 -0.000133835 -0.000101375 16 8 -0.000139958 -0.000036899 0.000089452 17 1 0.000100380 0.000133283 -0.000020639 18 8 0.000187890 -0.000159626 -0.000164934 19 8 -0.000321383 -0.000130566 -0.000141770 20 1 0.000216958 0.000048773 0.000239420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343007 RMS 0.000117441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326565 RMS 0.000070987 Search for a local minimum. Step number 13 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 13 DE= -5.46D-06 DEPred=-3.69D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 9.81D-02 DXNew= 5.4190D-01 2.9416D-01 Trust test= 1.48D+00 RLast= 9.81D-02 DXMaxT set to 3.22D-01 ITU= 1 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00034 0.00184 0.00430 0.00479 0.00644 Eigenvalues --- 0.00931 0.01136 0.01438 0.03147 0.04499 Eigenvalues --- 0.04907 0.05286 0.05620 0.05726 0.06459 Eigenvalues --- 0.07122 0.07203 0.07911 0.08519 0.15869 Eigenvalues --- 0.15917 0.15991 0.16002 0.16020 0.16053 Eigenvalues --- 0.16204 0.16459 0.17893 0.18481 0.19047 Eigenvalues --- 0.20170 0.22398 0.24892 0.25540 0.27501 Eigenvalues --- 0.30007 0.33071 0.33212 0.33634 0.33901 Eigenvalues --- 0.34019 0.34036 0.34119 0.34332 0.34369 Eigenvalues --- 0.34731 0.35535 0.36553 0.38337 0.40548 Eigenvalues --- 0.44038 0.46121 0.52048 0.62369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.39127046D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.63334 -2.83731 0.82003 0.45561 -0.07167 Iteration 1 RMS(Cart)= 0.02177089 RMS(Int)= 0.00056454 Iteration 2 RMS(Cart)= 0.00059112 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05765 0.00007 0.00014 0.00004 0.00018 2.05783 R2 2.06053 0.00005 0.00014 -0.00004 0.00010 2.06063 R3 2.05502 0.00004 0.00009 -0.00006 0.00003 2.05505 R4 2.86744 -0.00003 0.00008 0.00010 0.00019 2.86762 R5 2.06507 0.00008 0.00022 -0.00008 0.00014 2.06521 R6 2.91266 -0.00002 -0.00016 -0.00036 -0.00052 2.91214 R7 2.67813 -0.00004 -0.00014 0.00008 -0.00006 2.67807 R8 2.06723 0.00008 0.00013 -0.00001 0.00012 2.06735 R9 2.80416 0.00019 -0.00027 0.00018 -0.00009 2.80407 R10 2.71579 -0.00026 0.00126 -0.00020 0.00106 2.71685 R11 2.04869 0.00008 -0.00010 -0.00005 -0.00015 2.04854 R12 2.80053 0.00000 0.00014 -0.00002 0.00011 2.80064 R13 2.06331 0.00007 0.00069 0.00018 0.00086 2.06418 R14 2.07563 0.00006 0.00016 -0.00008 0.00008 2.07571 R15 2.05907 0.00004 -0.00047 -0.00021 -0.00068 2.05839 R16 2.68519 0.00012 -0.00068 0.00042 -0.00026 2.68493 R17 1.82809 0.00017 0.00031 -0.00014 0.00017 1.82826 R18 2.68515 -0.00016 -0.00040 -0.00004 -0.00044 2.68471 R19 1.82034 0.00033 0.00020 -0.00004 0.00015 1.82049 A1 1.89523 0.00000 0.00003 -0.00002 0.00001 1.89524 A2 1.89840 0.00001 0.00028 -0.00004 0.00023 1.89863 A3 1.92813 0.00002 -0.00036 0.00037 0.00001 1.92814 A4 1.89467 0.00001 -0.00010 0.00000 -0.00011 1.89456 A5 1.93335 0.00001 -0.00036 -0.00009 -0.00045 1.93290 A6 1.91334 -0.00004 0.00053 -0.00021 0.00032 1.91366 A7 1.93110 0.00003 -0.00006 0.00009 0.00003 1.93113 A8 1.93845 -0.00003 -0.00028 -0.00031 -0.00059 1.93786 A9 1.85432 -0.00002 -0.00050 0.00049 -0.00001 1.85431 A10 1.91181 -0.00001 0.00029 -0.00028 0.00002 1.91183 A11 1.89287 0.00002 0.00009 0.00002 0.00011 1.89298 A12 1.93426 0.00001 0.00044 0.00002 0.00047 1.93473 A13 1.88232 0.00009 0.00026 0.00012 0.00038 1.88270 A14 1.98196 -0.00015 0.00046 -0.00068 -0.00022 1.98173 A15 1.83408 0.00000 -0.00005 0.00021 0.00016 1.83424 A16 1.93794 -0.00001 0.00030 -0.00017 0.00013 1.93807 A17 1.87994 0.00002 -0.00070 0.00025 -0.00045 1.87949 A18 1.94179 0.00006 -0.00034 0.00033 0.00000 1.94179 A19 2.04153 0.00009 0.00031 0.00038 0.00069 2.04222 A20 2.14094 -0.00012 -0.00129 -0.00089 -0.00218 2.13876 A21 2.09333 0.00002 0.00171 0.00050 0.00222 2.09554 A22 1.93962 0.00003 -0.00076 -0.00017 -0.00093 1.93868 A23 1.95267 -0.00006 0.00000 -0.00040 -0.00040 1.95226 A24 1.94978 -0.00001 0.00065 0.00036 0.00101 1.95079 A25 1.85901 0.00000 -0.00170 -0.00054 -0.00225 1.85676 A26 1.89579 0.00001 0.00024 0.00006 0.00029 1.89608 A27 1.86271 0.00003 0.00157 0.00069 0.00226 1.86497 A28 1.91535 -0.00005 -0.00022 0.00062 0.00040 1.91575 A29 1.77754 0.00001 -0.00029 0.00051 0.00022 1.77776 A30 1.89070 0.00008 -0.00013 0.00000 -0.00013 1.89057 A31 1.77890 0.00000 0.00011 -0.00014 -0.00003 1.77887 D1 -1.04024 0.00002 -0.00480 -0.00068 -0.00548 -1.04572 D2 1.08692 0.00000 -0.00466 -0.00118 -0.00585 1.08108 D3 -3.09139 -0.00001 -0.00459 -0.00103 -0.00562 -3.09701 D4 -3.14106 0.00000 -0.00436 -0.00084 -0.00521 3.13692 D5 -1.01390 -0.00001 -0.00422 -0.00134 -0.00557 -1.01947 D6 1.09097 -0.00003 -0.00415 -0.00119 -0.00534 1.08563 D7 1.05162 0.00001 -0.00435 -0.00064 -0.00499 1.04663 D8 -3.10441 0.00000 -0.00421 -0.00114 -0.00535 -3.10976 D9 -0.99953 -0.00002 -0.00414 -0.00099 -0.00513 -1.00466 D10 1.09894 -0.00006 0.00031 -0.00118 -0.00087 1.09807 D11 -1.05637 -0.00001 -0.00057 -0.00059 -0.00116 -1.05753 D12 3.10079 0.00000 -0.00039 -0.00074 -0.00114 3.09966 D13 -3.04589 -0.00005 0.00025 -0.00146 -0.00122 -3.04711 D14 1.08199 0.00000 -0.00063 -0.00087 -0.00151 1.08049 D15 -1.04404 0.00001 -0.00046 -0.00103 -0.00148 -1.04552 D16 -0.95802 -0.00002 0.00083 -0.00160 -0.00078 -0.95879 D17 -3.11332 0.00002 -0.00005 -0.00101 -0.00107 -3.11439 D18 1.04384 0.00003 0.00012 -0.00117 -0.00104 1.04279 D19 2.68494 0.00003 0.00138 0.00033 0.00172 2.68666 D20 0.60852 -0.00001 0.00168 -0.00004 0.00164 0.61015 D21 -1.49067 -0.00002 0.00099 0.00027 0.00126 -1.48941 D22 -1.09417 0.00008 0.00383 0.00384 0.00767 -1.08650 D23 1.91683 0.00004 0.01071 0.00371 0.01442 1.93125 D24 3.06440 0.00008 0.00294 0.00430 0.00724 3.07165 D25 -0.20778 0.00004 0.00981 0.00418 0.01399 -0.19379 D26 0.97074 0.00003 0.00384 0.00388 0.00772 0.97846 D27 -2.30145 -0.00002 0.01072 0.00375 0.01447 -2.28698 D28 -2.89451 -0.00010 -0.00057 -0.00101 -0.00157 -2.89609 D29 -0.89100 0.00001 -0.00060 -0.00066 -0.00126 -0.89227 D30 1.23670 0.00004 -0.00090 -0.00050 -0.00140 1.23530 D31 0.65094 0.00003 0.03669 0.01348 0.05017 0.70111 D32 -1.42462 0.00005 0.03936 0.01454 0.05390 -1.37071 D33 2.77139 0.00005 0.03691 0.01368 0.05060 2.82198 D34 -2.62499 -0.00001 0.04366 0.01333 0.05700 -2.56799 D35 1.58264 0.00001 0.04633 0.01440 0.06073 1.64337 D36 -0.50454 0.00001 0.04388 0.01354 0.05742 -0.44712 D37 1.29253 -0.00001 0.00041 -0.00177 -0.00136 1.29117 D38 -1.65032 0.00000 -0.00110 -0.00134 -0.00243 -1.65276 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.110383 0.001800 NO RMS Displacement 0.021788 0.001200 NO Predicted change in Energy=-2.185986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.308218 -2.624043 0.411804 2 6 0 -0.547634 -2.233473 -0.136647 3 1 0 -0.345394 -2.320774 -1.204606 4 1 0 -1.420628 -2.836971 0.100624 5 6 0 -0.807769 -0.787933 0.244790 6 1 0 -1.014897 -0.702966 1.314474 7 6 0 0.393934 0.105151 -0.120045 8 1 0 0.516272 0.075880 -1.206786 9 6 0 1.650374 -0.281525 0.568173 10 1 0 1.657579 -0.221030 1.650499 11 6 0 2.801743 -0.877535 -0.149846 12 1 0 2.954679 -0.393654 -1.117120 13 1 0 2.645653 -1.944609 -0.358431 14 1 0 3.722075 -0.799927 0.427596 15 8 0 -1.965933 -0.391742 -0.469398 16 8 0 -2.623822 0.657903 0.226382 17 1 0 -2.040015 1.409177 0.051001 18 8 0 -0.007790 1.438191 0.238540 19 8 0 0.899024 2.353948 -0.359314 20 1 0 1.532243 2.499945 0.351871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088956 0.000000 3 H 1.769736 1.090439 0.000000 4 H 1.769486 1.087486 1.768110 0.000000 5 C 2.155137 1.517482 2.159662 2.143580 0.000000 6 H 2.501196 2.160218 3.067785 2.488378 1.092861 7 C 2.781854 2.521109 2.758259 3.463728 1.541037 8 H 3.154791 2.758660 2.546847 3.734382 2.146236 9 C 2.704297 3.022931 3.359222 4.022431 2.530511 10 H 3.021525 3.479480 4.070928 4.326733 2.894017 11 C 3.095708 3.613457 3.619383 4.661603 3.632127 12 H 3.783649 4.075839 3.822556 5.157132 4.020730 13 H 2.553134 3.213986 3.131114 4.188279 3.691597 14 H 3.870668 4.539145 4.639113 5.541106 4.533547 15 O 3.306274 2.348248 2.624470 2.569324 1.417172 16 O 4.404816 3.578044 4.013910 3.698328 2.321386 17 H 4.680944 3.940979 4.284953 4.291372 2.526515 18 O 4.078189 3.730056 4.040603 4.504680 2.365509 19 O 5.071889 4.815270 4.910817 5.704206 3.626224 20 H 5.268499 5.193244 5.402544 6.104526 4.036987 6 7 8 9 10 6 H 0.000000 7 C 2.166958 0.000000 8 H 3.050874 1.093997 0.000000 9 C 2.799686 1.483848 2.136447 0.000000 10 H 2.736293 2.199550 3.091086 1.084039 0.000000 11 C 4.091632 2.600790 2.692490 1.482036 2.231895 12 H 4.665390 2.792916 2.484820 2.134011 3.061370 13 H 4.211877 3.054272 3.055543 2.148260 2.825387 14 H 4.820255 3.492220 3.703433 2.140199 2.468352 15 O 2.045368 2.436785 2.631302 3.763824 4.201540 16 O 2.371613 3.087458 3.500416 4.389544 4.596849 17 H 2.666155 2.766559 3.145523 4.092054 4.346052 18 O 2.599318 1.437693 2.054142 2.411554 2.742279 19 O 3.976101 2.317207 2.460548 2.893178 3.353395 20 H 4.203947 2.693230 3.055765 2.792368 3.017590 11 12 13 14 15 11 C 0.000000 12 H 1.092315 0.000000 13 H 1.098416 1.754015 0.000000 14 H 1.089253 1.772034 1.756935 0.000000 15 O 4.803004 4.963060 4.867281 5.772751 0.000000 16 O 5.651184 5.833562 5.906135 6.514305 1.420803 17 H 5.358360 5.437065 5.776763 6.182528 1.876063 18 O 3.661545 3.737606 4.340561 4.353942 2.772030 19 O 3.755889 3.514158 4.639860 4.305319 3.969749 20 H 3.642901 3.543187 4.636622 3.961093 4.612328 16 17 18 19 20 16 O 0.000000 17 H 0.967472 0.000000 18 O 2.729949 2.041066 0.000000 19 O 3.953486 3.114305 1.420687 0.000000 20 H 4.547718 3.747175 1.873998 0.963361 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 0.345904 -2.618981 0.429325 2 6 0 -0.517944 -2.243308 -0.116992 3 1 0 -0.320598 -2.335662 -1.185441 4 1 0 -1.381791 -2.856191 0.129523 5 6 0 -0.794431 -0.798515 0.255670 6 1 0 -0.996627 -0.708545 1.325889 7 6 0 0.393666 0.107208 -0.122330 8 1 0 0.510271 0.071724 -1.209516 9 6 0 1.658797 -0.258456 0.561437 10 1 0 1.671299 -0.190127 1.643248 11 6 0 2.813662 -0.844839 -0.158894 12 1 0 2.954957 -0.365980 -1.130429 13 1 0 2.670085 -1.915284 -0.359019 14 1 0 3.736149 -0.751353 0.412727 15 8 0 -1.961564 -0.422268 -0.454693 16 8 0 -2.628932 0.623844 0.237371 17 1 0 -2.055790 1.381237 0.053346 18 8 0 -0.023084 1.437542 0.229086 19 8 0 0.868556 2.360501 -0.380403 20 1 0 1.503833 2.519660 0.326108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9145089 1.2988093 0.8293152 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 503.6333735553 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 = 503.6217184039 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000747 0.000236 0.002419 Ang= -0.29 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) = -497.837187577 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.000001524 -0.000010792 0.000021498 2 6 -0.000014109 0.000099400 -0.000064019 3 1 0.000001283 -0.000005605 -0.000022148 4 1 -0.000036251 0.000003687 0.000010741 5 6 -0.000022797 -0.000048333 0.000187846 6 1 0.000034765 0.000016212 0.000056060 7 6 -0.000380140 0.000536545 -0.000210594 8 1 0.000076895 -0.000085588 -0.000024243 9 6 0.000144927 0.000056055 0.000196783 10 1 0.000010287 -0.000116182 0.000057466 11 6 -0.000025778 0.000022502 -0.000034875 12 1 0.000022360 0.000009953 -0.000038358 13 1 -0.000057275 -0.000005989 -0.000001186 14 1 0.000016366 0.000003287 0.000025742 15 8 0.000142716 -0.000219914 -0.000193294 16 8 -0.000124996 0.000050837 0.000166791 17 1 0.000075169 0.000072581 -0.000026223 18 8 0.000144240 -0.000391280 -0.000150248 19 8 -0.000165372 -0.000032876 -0.000131625 20 1 0.000156186 0.000045498 0.000173886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536545 RMS 0.000135474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415049 RMS 0.000076058 Search for a local minimum. Step number 14 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -7.41D-06 DEPred=-2.19D-06 R= 3.39D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.4190D-01 4.1703D-01 Trust test= 3.39D+00 RLast= 1.39D-01 DXMaxT set to 4.17D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00023 0.00155 0.00433 0.00481 0.00629 Eigenvalues --- 0.00926 0.01072 0.01436 0.03135 0.04522 Eigenvalues --- 0.04905 0.05290 0.05627 0.05725 0.06368 Eigenvalues --- 0.07112 0.07193 0.07873 0.08520 0.15889 Eigenvalues --- 0.15917 0.15991 0.16005 0.16016 0.16058 Eigenvalues --- 0.16222 0.16335 0.17814 0.18525 0.18995 Eigenvalues --- 0.20253 0.22363 0.24887 0.25100 0.27607 Eigenvalues --- 0.30101 0.33132 0.33171 0.33647 0.33903 Eigenvalues --- 0.34020 0.34031 0.34120 0.34335 0.34376 Eigenvalues --- 0.34702 0.35351 0.35822 0.39419 0.40464 Eigenvalues --- 0.44995 0.48811 0.52143 0.56566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.39025617D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.16855 -0.93123 -2.45300 2.24726 -0.03158 Iteration 1 RMS(Cart)= 0.02281350 RMS(Int)= 0.00059837 Iteration 2 RMS(Cart)= 0.00062821 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05783 0.00002 0.00020 -0.00008 0.00013 2.05796 R2 2.06063 0.00002 0.00015 -0.00007 0.00007 2.06070 R3 2.05505 0.00003 0.00005 0.00006 0.00011 2.05516 R4 2.86762 -0.00008 0.00003 -0.00006 -0.00003 2.86759 R5 2.06521 0.00005 0.00027 -0.00010 0.00017 2.06538 R6 2.91214 0.00001 -0.00049 0.00022 -0.00027 2.91187 R7 2.67807 -0.00008 -0.00033 0.00011 -0.00022 2.67785 R8 2.06735 0.00003 0.00021 -0.00011 0.00010 2.06746 R9 2.80407 0.00020 0.00056 0.00014 0.00070 2.80477 R10 2.71685 -0.00042 0.00016 -0.00062 -0.00045 2.71640 R11 2.04854 0.00005 0.00003 -0.00009 -0.00006 2.04847 R12 2.80064 -0.00002 0.00012 -0.00005 0.00006 2.80071 R13 2.06418 0.00004 0.00075 0.00015 0.00090 2.06508 R14 2.07571 0.00001 0.00014 -0.00013 0.00001 2.07572 R15 2.05839 0.00003 -0.00050 -0.00008 -0.00058 2.05781 R16 2.68493 0.00018 -0.00010 0.00041 0.00031 2.68524 R17 1.82826 0.00011 0.00023 0.00005 0.00027 1.82853 R18 2.68471 -0.00002 -0.00075 0.00051 -0.00024 2.68447 R19 1.82049 0.00024 0.00050 -0.00010 0.00040 1.82089 A1 1.89524 0.00000 0.00008 0.00007 0.00015 1.89539 A2 1.89863 0.00001 0.00016 -0.00005 0.00011 1.89875 A3 1.92814 0.00001 0.00017 -0.00003 0.00013 1.92828 A4 1.89456 0.00001 -0.00010 -0.00001 -0.00011 1.89445 A5 1.93290 0.00001 -0.00046 0.00006 -0.00040 1.93250 A6 1.91366 -0.00004 0.00015 -0.00004 0.00012 1.91377 A7 1.93113 0.00002 0.00034 -0.00004 0.00030 1.93143 A8 1.93786 0.00005 -0.00069 0.00045 -0.00024 1.93762 A9 1.85431 -0.00007 -0.00044 -0.00036 -0.00080 1.85351 A10 1.91183 -0.00003 -0.00013 -0.00006 -0.00019 1.91164 A11 1.89298 0.00004 0.00050 -0.00016 0.00034 1.89332 A12 1.93473 0.00000 0.00045 0.00015 0.00060 1.93533 A13 1.88270 0.00009 0.00100 0.00004 0.00104 1.88375 A14 1.98173 -0.00014 -0.00135 -0.00018 -0.00153 1.98020 A15 1.83424 0.00001 0.00034 0.00012 0.00046 1.83470 A16 1.93807 -0.00001 -0.00019 -0.00025 -0.00044 1.93763 A17 1.87949 0.00001 0.00021 0.00005 0.00026 1.87976 A18 1.94179 0.00005 0.00011 0.00025 0.00035 1.94214 A19 2.04222 0.00013 0.00082 0.00047 0.00133 2.04355 A20 2.13876 -0.00015 -0.00233 -0.00079 -0.00309 2.13567 A21 2.09554 0.00002 0.00151 0.00035 0.00189 2.09744 A22 1.93868 0.00004 -0.00053 -0.00007 -0.00061 1.93807 A23 1.95226 -0.00008 -0.00080 -0.00036 -0.00116 1.95111 A24 1.95079 0.00000 0.00096 0.00014 0.00111 1.95190 A25 1.85676 0.00001 -0.00188 -0.00018 -0.00206 1.85470 A26 1.89608 0.00000 0.00037 -0.00013 0.00024 1.89632 A27 1.86497 0.00004 0.00186 0.00060 0.00246 1.86743 A28 1.91575 -0.00018 0.00008 -0.00043 -0.00035 1.91540 A29 1.77776 -0.00003 0.00027 -0.00076 -0.00049 1.77727 A30 1.89057 0.00009 0.00054 -0.00029 0.00025 1.89082 A31 1.77887 0.00001 0.00059 -0.00064 -0.00005 1.77882 D1 -1.04572 0.00001 -0.00559 0.00178 -0.00380 -1.04952 D2 1.08108 0.00002 -0.00599 0.00198 -0.00401 1.07707 D3 -3.09701 0.00000 -0.00610 0.00220 -0.00391 -3.10092 D4 3.13692 0.00000 -0.00550 0.00168 -0.00382 3.13311 D5 -1.01947 0.00001 -0.00590 0.00188 -0.00402 -1.02349 D6 1.08563 -0.00002 -0.00602 0.00209 -0.00392 1.08171 D7 1.04663 0.00000 -0.00518 0.00168 -0.00351 1.04313 D8 -3.10976 0.00001 -0.00559 0.00188 -0.00371 -3.11347 D9 -1.00466 -0.00001 -0.00570 0.00209 -0.00361 -1.00827 D10 1.09807 -0.00008 -0.00369 -0.00151 -0.00519 1.09287 D11 -1.05753 -0.00003 -0.00327 -0.00109 -0.00436 -1.06189 D12 3.09966 -0.00002 -0.00283 -0.00137 -0.00421 3.09545 D13 -3.04711 -0.00004 -0.00381 -0.00130 -0.00510 -3.05221 D14 1.08049 0.00001 -0.00339 -0.00088 -0.00427 1.07621 D15 -1.04552 0.00002 -0.00295 -0.00116 -0.00412 -1.04964 D16 -0.95879 -0.00002 -0.00299 -0.00144 -0.00443 -0.96322 D17 -3.11439 0.00003 -0.00257 -0.00103 -0.00360 -3.11799 D18 1.04279 0.00004 -0.00213 -0.00131 -0.00344 1.03935 D19 2.68666 -0.00001 0.00191 -0.00032 0.00159 2.68825 D20 0.61015 -0.00001 0.00150 0.00000 0.00149 0.61165 D21 -1.48941 0.00000 0.00106 0.00008 0.00115 -1.48826 D22 -1.08650 0.00007 0.01555 -0.00006 0.01548 -1.07102 D23 1.93125 0.00002 0.01656 0.00031 0.01687 1.94812 D24 3.07165 0.00007 0.01535 0.00020 0.01555 3.08719 D25 -0.19379 0.00002 0.01637 0.00057 0.01694 -0.17685 D26 0.97846 0.00003 0.01514 0.00014 0.01527 0.99374 D27 -2.28698 -0.00002 0.01615 0.00051 0.01667 -2.27031 D28 -2.89609 -0.00010 -0.00459 0.00005 -0.00454 -2.90062 D29 -0.89227 0.00001 -0.00319 0.00018 -0.00301 -0.89528 D30 1.23530 0.00003 -0.00322 0.00005 -0.00317 1.23214 D31 0.70111 0.00002 0.04351 0.00776 0.05128 0.75239 D32 -1.37071 0.00003 0.04678 0.00827 0.05505 -1.31567 D33 2.82198 0.00004 0.04428 0.00764 0.05193 2.87391 D34 -2.56799 -0.00002 0.04452 0.00815 0.05266 -2.51532 D35 1.64337 -0.00001 0.04779 0.00865 0.05643 1.69980 D36 -0.44712 0.00000 0.04529 0.00803 0.05331 -0.39380 D37 1.29117 -0.00001 -0.00070 0.00181 0.00111 1.29229 D38 -1.65276 -0.00001 -0.00268 -0.00081 -0.00349 -1.65625 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.110928 0.001800 NO RMS Displacement 0.022835 0.001200 NO Predicted change in Energy=-2.022301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.307292 -2.625390 0.415437 2 6 0 -0.551666 -2.236337 -0.129356 3 1 0 -0.355901 -2.327394 -1.198246 4 1 0 -1.423618 -2.838570 0.115113 5 6 0 -0.808826 -0.789236 0.248096 6 1 0 -1.013380 -0.700247 1.318041 7 6 0 0.393486 0.100525 -0.122217 8 1 0 0.517597 0.063985 -1.208591 9 6 0 1.648653 -0.284198 0.570208 10 1 0 1.651180 -0.231505 1.652928 11 6 0 2.805350 -0.867272 -0.149938 12 1 0 2.989787 -0.339265 -1.088759 13 1 0 2.631566 -1.918431 -0.417131 14 1 0 3.713246 -0.837402 0.450590 15 8 0 -1.967983 -0.394659 -0.465148 16 8 0 -2.622156 0.659592 0.227501 17 1 0 -2.037629 1.409004 0.045862 18 8 0 -0.006739 1.436161 0.227313 19 8 0 0.904490 2.346829 -0.371296 20 1 0 1.533162 2.497822 0.343156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089023 0.000000 3 H 1.769915 1.090477 0.000000 4 H 1.769658 1.087543 1.768116 0.000000 5 C 2.155268 1.517465 2.159392 2.143694 0.000000 6 H 2.503007 2.160489 3.067831 2.487520 1.092953 7 C 2.779768 2.520770 2.759385 3.463592 1.540896 8 H 3.148719 2.756728 2.545938 3.734345 2.146933 9 C 2.702662 3.023514 3.364567 4.021290 2.529431 10 H 3.011329 3.471083 4.068208 4.314631 2.887256 11 C 3.106593 3.625509 3.636539 4.673376 3.636865 12 H 3.832068 4.130523 3.893362 5.212866 4.052050 13 H 2.568114 3.211985 3.114860 4.192190 3.681563 14 H 3.846903 4.525797 4.636453 5.523096 4.526860 15 O 3.305823 2.347443 2.621394 2.570163 1.417058 16 O 4.405461 3.577803 4.011328 3.699495 2.321140 17 H 4.680981 3.940469 4.282136 4.292283 2.526484 18 O 4.078014 3.729798 4.039613 4.504826 2.365622 19 O 5.069374 4.815011 4.911292 5.704826 3.626845 20 H 5.268328 5.194423 5.406217 6.105050 4.037164 6 7 8 9 10 6 H 0.000000 7 C 2.166760 0.000000 8 H 3.051526 1.094050 0.000000 9 C 2.796206 1.484220 2.136502 0.000000 10 H 2.726123 2.200722 3.092024 1.084005 0.000000 11 C 4.094577 2.598940 2.687341 1.482071 2.233077 12 H 4.684905 2.805066 2.507726 2.133973 3.052921 13 H 4.216685 3.028558 3.004205 2.147481 2.844648 14 H 4.807523 3.496945 3.711813 2.140768 2.462691 15 O 2.045584 2.437077 2.634611 3.763538 4.196571 16 O 2.372046 3.086900 3.503592 4.387254 4.592091 17 H 2.667671 2.765988 3.148319 4.090299 4.345256 18 O 2.601394 1.437455 2.054170 2.411957 2.749943 19 O 3.977029 2.317121 2.462138 2.891801 3.361969 20 H 4.202728 2.694897 3.059878 2.793658 3.029630 11 12 13 14 15 11 C 0.000000 12 H 1.092791 0.000000 13 H 1.098421 1.753046 0.000000 14 H 1.088945 1.772323 1.758294 0.000000 15 O 4.807019 4.997143 4.845621 5.771566 0.000000 16 O 5.650805 5.850141 5.887559 6.513684 1.420968 17 H 5.354832 5.442308 5.752180 6.187303 1.875949 18 O 3.654582 3.723352 4.316162 4.365459 2.770899 19 O 3.740684 3.475387 4.601884 4.324805 3.971859 20 H 3.631179 3.495883 4.613873 3.985979 4.612789 16 17 18 19 20 16 O 0.000000 17 H 0.967617 0.000000 18 O 2.728271 2.039161 0.000000 19 O 3.955067 3.116023 1.420559 0.000000 20 H 4.545232 3.744924 1.873990 0.963571 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 0.327928 -2.623263 0.422449 2 6 0 -0.535922 -2.241307 -0.119624 3 1 0 -0.344143 -2.333800 -1.189113 4 1 0 -1.402801 -2.848677 0.130121 5 6 0 -0.801061 -0.794981 0.255267 6 1 0 -1.001611 -0.704610 1.325854 7 6 0 0.393719 0.101777 -0.122471 8 1 0 0.513410 0.063280 -1.209272 9 6 0 1.654370 -0.272845 0.565515 10 1 0 1.661190 -0.217365 1.648078 11 6 0 2.811813 -0.850082 -0.158125 12 1 0 2.988712 -0.323270 -1.099065 13 1 0 2.643866 -1.903051 -0.421906 14 1 0 3.722058 -0.812658 0.438411 15 8 0 -1.965860 -0.409921 -0.453976 16 8 0 -2.624040 0.641741 0.238811 17 1 0 -2.045285 1.394544 0.052760 18 8 0 -0.013861 1.435623 0.225397 19 8 0 0.888728 2.350774 -0.379434 20 1 0 1.519442 2.507759 0.331921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9188353 1.2970815 0.8295359 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 503.6729261175 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 = 503.6612692065 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000877 0.000306 0.003168 Ang= -0.38 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) = -497.837193292 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 -0.000008787 -0.000005384 0.000001981 2 6 0.000022647 0.000037664 -0.000030954 3 1 0.000004432 -0.000006753 0.000007399 4 1 -0.000003555 0.000022898 0.000003193 5 6 0.000007044 -0.000051843 0.000089015 6 1 0.000022957 0.000009920 -0.000000245 7 6 -0.000157117 0.000340099 -0.000072137 8 1 0.000032627 -0.000045785 0.000001975 9 6 0.000021597 -0.000034499 0.000106143 10 1 0.000012684 -0.000043400 0.000000385 11 6 -0.000023279 -0.000038085 -0.000053403 12 1 0.000021732 0.000006073 0.000008250 13 1 -0.000025128 0.000026810 0.000022451 14 1 0.000013025 0.000017937 -0.000000668 15 8 0.000053137 -0.000116398 -0.000096770 16 8 -0.000013442 0.000113224 0.000053862 17 1 -0.000041036 -0.000010087 0.000018042 18 8 0.000016770 -0.000254470 -0.000033783 19 8 0.000035232 0.000029178 -0.000045968 20 1 0.000008460 0.000002901 0.000021231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340099 RMS 0.000070837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236921 RMS 0.000039506 Search for a local minimum. Step number 15 out of a maximum of 98 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 6 7 8 9 10 11 12 13 14 15 DE= -5.71D-06 DEPred=-2.02D-06 R= 2.83D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 7.0136D-01 4.1479D-01 Trust test= 2.83D+00 RLast= 1.38D-01 DXMaxT set to 4.17D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00023 0.00150 0.00434 0.00465 0.00615 Eigenvalues --- 0.00893 0.00975 0.01446 0.03139 0.04527 Eigenvalues --- 0.04916 0.05289 0.05626 0.05726 0.06155 Eigenvalues --- 0.07097 0.07207 0.07800 0.08486 0.15857 Eigenvalues --- 0.15898 0.15987 0.16000 0.16015 0.16036 Eigenvalues --- 0.16205 0.16246 0.17699 0.18515 0.18993 Eigenvalues --- 0.20089 0.21922 0.24887 0.24999 0.27456 Eigenvalues --- 0.30124 0.32751 0.33184 0.33640 0.33908 Eigenvalues --- 0.34003 0.34024 0.34115 0.34308 0.34373 Eigenvalues --- 0.34509 0.34863 0.35728 0.38930 0.40259 Eigenvalues --- 0.43372 0.46519 0.52218 0.55448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.71314114D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28149 -0.21028 -0.54569 0.77855 -0.30408 Iteration 1 RMS(Cart)= 0.00368113 RMS(Int)= 0.00001327 Iteration 2 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 0.00000 0.00004 -0.00003 0.00001 2.05796 R2 2.06070 -0.00001 0.00001 -0.00002 -0.00001 2.06069 R3 2.05516 -0.00001 0.00004 -0.00004 -0.00001 2.05515 R4 2.86759 -0.00004 -0.00002 -0.00005 -0.00008 2.86752 R5 2.06538 0.00000 0.00003 -0.00003 0.00000 2.06538 R6 2.91187 -0.00002 -0.00001 -0.00014 -0.00015 2.91172 R7 2.67785 0.00001 -0.00003 0.00002 -0.00001 2.67784 R8 2.06746 0.00000 0.00003 -0.00001 0.00002 2.06747 R9 2.80477 0.00007 0.00041 0.00001 0.00042 2.80519 R10 2.71640 -0.00024 -0.00058 -0.00022 -0.00080 2.71560 R11 2.04847 0.00000 0.00005 -0.00006 -0.00001 2.04846 R12 2.80071 0.00000 -0.00001 0.00005 0.00004 2.80075 R13 2.06508 0.00000 0.00010 0.00000 0.00010 2.06518 R14 2.07572 -0.00003 0.00001 -0.00010 -0.00009 2.07562 R15 2.05781 0.00001 -0.00001 0.00000 -0.00001 2.05780 R16 2.68524 0.00014 0.00029 0.00007 0.00037 2.68561 R17 1.82853 -0.00004 0.00007 -0.00014 -0.00006 1.82847 R18 2.68447 0.00006 -0.00011 0.00024 0.00013 2.68460 R19 1.82089 0.00002 0.00017 -0.00010 0.00006 1.82095 A1 1.89539 -0.00001 0.00004 -0.00002 0.00002 1.89542 A2 1.89875 0.00001 -0.00003 0.00003 0.00000 1.89874 A3 1.92828 0.00001 0.00016 -0.00003 0.00014 1.92841 A4 1.89445 0.00001 -0.00002 0.00002 0.00001 1.89446 A5 1.93250 0.00002 -0.00005 0.00009 0.00005 1.93255 A6 1.91377 -0.00004 -0.00011 -0.00010 -0.00021 1.91356 A7 1.93143 0.00002 0.00014 0.00004 0.00018 1.93160 A8 1.93762 -0.00003 -0.00007 -0.00015 -0.00021 1.93740 A9 1.85351 -0.00001 -0.00017 -0.00002 -0.00019 1.85332 A10 1.91164 0.00000 -0.00017 0.00002 -0.00015 1.91149 A11 1.89332 0.00000 0.00013 0.00006 0.00019 1.89352 A12 1.93533 0.00002 0.00015 0.00005 0.00020 1.93553 A13 1.88375 0.00004 0.00036 -0.00004 0.00032 1.88406 A14 1.98020 -0.00011 -0.00077 -0.00036 -0.00112 1.97907 A15 1.83470 0.00003 0.00013 0.00013 0.00026 1.83496 A16 1.93763 0.00000 -0.00026 -0.00014 -0.00039 1.93723 A17 1.87976 0.00000 0.00038 0.00009 0.00047 1.88023 A18 1.94214 0.00005 0.00023 0.00034 0.00057 1.94271 A19 2.04355 0.00006 0.00034 0.00018 0.00053 2.04408 A20 2.13567 -0.00007 -0.00062 -0.00016 -0.00077 2.13490 A21 2.09744 0.00001 0.00002 0.00008 0.00010 2.09754 A22 1.93807 0.00002 0.00007 0.00002 0.00010 1.93817 A23 1.95111 -0.00005 -0.00040 -0.00011 -0.00051 1.95060 A24 1.95190 0.00000 0.00015 0.00003 0.00019 1.95208 A25 1.85470 0.00002 -0.00013 0.00012 -0.00001 1.85469 A26 1.89632 -0.00002 0.00003 -0.00023 -0.00020 1.89612 A27 1.86743 0.00002 0.00028 0.00017 0.00045 1.86788 A28 1.91540 -0.00001 -0.00002 -0.00017 -0.00019 1.91521 A29 1.77727 0.00005 -0.00007 0.00022 0.00015 1.77742 A30 1.89082 -0.00001 0.00015 -0.00019 -0.00004 1.89078 A31 1.77882 -0.00001 -0.00008 0.00000 -0.00008 1.77873 D1 -1.04952 0.00001 -0.00019 0.00032 0.00014 -1.04939 D2 1.07707 0.00000 -0.00036 0.00028 -0.00008 1.07699 D3 -3.10092 0.00001 -0.00032 0.00024 -0.00007 -3.10100 D4 3.13311 0.00000 -0.00032 0.00030 -0.00001 3.13309 D5 -1.02349 -0.00001 -0.00048 0.00026 -0.00023 -1.02371 D6 1.08171 0.00000 -0.00045 0.00022 -0.00022 1.08148 D7 1.04313 0.00001 -0.00019 0.00028 0.00009 1.04321 D8 -3.11347 0.00000 -0.00036 0.00023 -0.00013 -3.11360 D9 -1.00827 0.00000 -0.00032 0.00020 -0.00012 -1.00840 D10 1.09287 -0.00003 -0.00211 0.00024 -0.00187 1.09101 D11 -1.06189 0.00001 -0.00153 0.00069 -0.00084 -1.06273 D12 3.09545 0.00000 -0.00146 0.00039 -0.00107 3.09438 D13 -3.05221 -0.00003 -0.00210 0.00021 -0.00189 -3.05410 D14 1.07621 0.00001 -0.00152 0.00065 -0.00086 1.07535 D15 -1.04964 0.00000 -0.00144 0.00036 -0.00109 -1.05072 D16 -0.96322 -0.00001 -0.00196 0.00033 -0.00162 -0.96485 D17 -3.11799 0.00003 -0.00137 0.00078 -0.00059 -3.11858 D18 1.03935 0.00001 -0.00130 0.00048 -0.00082 1.03853 D19 2.68825 0.00000 0.00028 -0.00023 0.00005 2.68830 D20 0.61165 -0.00002 0.00014 -0.00030 -0.00016 0.61149 D21 -1.48826 -0.00003 0.00018 -0.00040 -0.00022 -1.48848 D22 -1.07102 0.00001 0.00539 -0.00009 0.00529 -1.06573 D23 1.94812 -0.00001 0.00312 0.00088 0.00400 1.95212 D24 3.08719 0.00004 0.00566 0.00032 0.00598 3.09318 D25 -0.17685 0.00002 0.00339 0.00129 0.00469 -0.17216 D26 0.99374 0.00001 0.00520 0.00007 0.00527 0.99901 D27 -2.27031 -0.00001 0.00293 0.00104 0.00397 -2.26633 D28 -2.90062 -0.00006 -0.00150 -0.00024 -0.00174 -2.90236 D29 -0.89528 0.00000 -0.00086 -0.00019 -0.00104 -0.89632 D30 1.23214 0.00003 -0.00078 -0.00009 -0.00087 1.23127 D31 0.75239 0.00001 0.00529 0.00112 0.00641 0.75881 D32 -1.31567 0.00000 0.00567 0.00103 0.00670 -1.30897 D33 2.87391 0.00000 0.00549 0.00086 0.00635 2.88026 D34 -2.51532 0.00000 0.00298 0.00213 0.00510 -2.51022 D35 1.69980 -0.00001 0.00336 0.00203 0.00539 1.70519 D36 -0.39380 -0.00001 0.00318 0.00187 0.00504 -0.38876 D37 1.29229 0.00001 0.00026 0.00111 0.00137 1.29366 D38 -1.65625 -0.00001 0.00047 -0.00172 -0.00125 -1.65749 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.016393 0.001800 NO RMS Displacement 0.003681 0.001200 NO Predicted change in Energy=-3.894857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.307264 -2.625338 0.416228 2 6 0 -0.552031 -2.236415 -0.128135 3 1 0 -0.357131 -2.328133 -1.197119 4 1 0 -1.423927 -2.838297 0.117374 5 6 0 -0.808871 -0.789136 0.248689 6 1 0 -1.012588 -0.699346 1.318729 7 6 0 0.393370 0.100045 -0.122916 8 1 0 0.518246 0.061487 -1.209142 9 6 0 1.647999 -0.285154 0.570692 10 1 0 1.648911 -0.236381 1.653592 11 6 0 2.805838 -0.865349 -0.149985 12 1 0 2.994746 -0.330640 -1.084176 13 1 0 2.629978 -1.913879 -0.425806 14 1 0 3.711865 -0.842172 0.453647 15 8 0 -1.968446 -0.395119 -0.464175 16 8 0 -2.622201 0.659698 0.228404 17 1 0 -2.038571 1.409323 0.044952 18 8 0 -0.006403 1.435922 0.224463 19 8 0 0.906438 2.345352 -0.373738 20 1 0 1.533426 2.497544 0.341985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089027 0.000000 3 H 1.769926 1.090470 0.000000 4 H 1.769657 1.087539 1.768110 0.000000 5 C 2.155334 1.517425 2.159384 2.143501 0.000000 6 H 2.503191 2.160581 3.067908 2.487481 1.092954 7 C 2.779533 2.520487 2.759205 3.463259 1.540817 8 H 3.147280 2.755798 2.544939 3.733689 2.147108 9 C 2.701462 3.022567 3.364442 4.020046 2.528615 10 H 3.006360 3.466818 4.065240 4.309555 2.884438 11 C 3.108220 3.627062 3.638763 4.674925 3.637427 12 H 3.839194 4.138311 3.903564 5.220799 4.056384 13 H 2.571030 3.212136 3.112772 4.193297 3.680445 14 H 3.843487 4.523626 4.635713 5.520322 4.525691 15 O 3.305729 2.347238 2.621085 2.569790 1.417053 16 O 4.405509 3.577736 4.011208 3.699210 2.321141 17 H 4.681803 3.940960 4.282354 4.292470 2.527230 18 O 4.077867 3.729356 4.038814 4.504419 2.365465 19 O 5.068611 4.814565 4.910807 5.704560 3.626943 20 H 5.268104 5.194277 5.406497 6.104719 4.036995 6 7 8 9 10 6 H 0.000000 7 C 2.166583 0.000000 8 H 3.051631 1.094060 0.000000 9 C 2.794608 1.484440 2.136424 0.000000 10 H 2.722140 2.201260 3.092308 1.083998 0.000000 11 C 4.094515 2.598600 2.685873 1.482092 2.233153 12 H 4.687070 2.806540 2.510464 2.134101 3.052135 13 H 4.217438 3.024905 2.995847 2.147100 2.846118 14 H 4.805125 3.497514 3.712232 2.140914 2.462241 15 O 2.045719 2.437175 2.635736 3.763206 4.194688 16 O 2.372059 3.087120 3.505254 4.386857 4.590917 17 H 2.668639 2.767079 3.150671 4.091265 4.346675 18 O 2.601768 1.437031 2.054155 2.412265 2.753012 19 O 3.977095 2.316798 2.462647 2.891612 3.365513 20 H 4.201943 2.695155 3.061202 2.794430 3.034469 11 12 13 14 15 11 C 0.000000 12 H 1.092846 0.000000 13 H 1.098371 1.753041 0.000000 14 H 1.088942 1.772237 1.758543 0.000000 15 O 4.807663 5.002183 4.842893 5.771325 0.000000 16 O 5.650890 5.852669 5.885294 6.513582 1.421162 17 H 5.355412 5.443958 5.749838 6.189005 1.876203 18 O 3.653049 3.720239 4.312137 4.366665 2.770659 19 O 3.737163 3.467951 4.595036 4.326118 3.972823 20 H 3.629066 3.488269 4.610053 3.988956 4.613080 16 17 18 19 20 16 O 0.000000 17 H 0.967583 0.000000 18 O 2.728542 2.040254 0.000000 19 O 3.956678 3.118417 1.420629 0.000000 20 H 4.545308 3.745880 1.874014 0.963606 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 0.324680 -2.623814 0.421088 2 6 0 -0.538874 -2.240504 -0.120509 3 1 0 -0.347663 -2.332863 -1.190104 4 1 0 -1.406468 -2.846786 0.129377 5 6 0 -0.802213 -0.794060 0.255029 6 1 0 -1.002226 -0.703676 1.325717 7 6 0 0.393639 0.101134 -0.122704 8 1 0 0.514467 0.061521 -1.209350 9 6 0 1.653083 -0.276033 0.566578 10 1 0 1.657971 -0.225518 1.649387 11 6 0 2.811271 -0.850997 -0.157723 12 1 0 2.993563 -0.316755 -1.093495 13 1 0 2.640117 -1.900921 -0.431190 14 1 0 3.719516 -0.821859 0.442307 15 8 0 -1.966730 -0.407582 -0.453897 16 8 0 -2.623573 0.644727 0.239575 17 1 0 -2.044809 1.397261 0.052644 18 8 0 -0.012131 1.435344 0.224127 19 8 0 0.893328 2.348828 -0.379095 20 1 0 1.522268 2.505621 0.333917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9199255 1.2966513 0.8295957 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 503.6829817068 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 = 503.6713233287 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000195 0.000087 0.000599 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837193987 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 -0.000008521 -0.000000602 0.000000148 2 6 -0.000001513 -0.000004573 -0.000002104 3 1 0.000003196 -0.000000980 0.000005281 4 1 -0.000000461 0.000002106 -0.000002059 5 6 0.000023105 -0.000023766 0.000010552 6 1 -0.000001258 -0.000000623 -0.000008930 7 6 -0.000028996 0.000102619 0.000001428 8 1 0.000004459 -0.000006950 0.000003011 9 6 0.000003387 0.000001696 0.000025406 10 1 0.000002328 -0.000007622 -0.000005303 11 6 0.000005427 -0.000006397 -0.000014102 12 1 -0.000002199 -0.000002629 0.000011559 13 1 0.000001399 0.000000492 0.000003688 14 1 -0.000005437 0.000002717 -0.000003216 15 8 -0.000010866 0.000007520 -0.000003195 16 8 -0.000002586 0.000018599 0.000001452 17 1 -0.000005430 -0.000018504 -0.000001147 18 8 0.000000626 -0.000085469 -0.000002588 19 8 0.000038592 0.000029615 -0.000013555 20 1 -0.000015252 -0.000007249 -0.000006325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102619 RMS 0.000020502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070005 RMS 0.000010571 Search for a local minimum. Step number 16 out of a maximum of 98 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 7 8 9 10 11 12 13 14 15 16 DE= -6.96D-07 DEPred=-3.89D-07 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.95D-02 DXMaxT set to 4.17D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00024 0.00180 0.00405 0.00446 0.00622 Eigenvalues --- 0.00838 0.00944 0.01444 0.03148 0.04507 Eigenvalues --- 0.04752 0.05310 0.05613 0.05726 0.06139 Eigenvalues --- 0.07099 0.07204 0.07776 0.08453 0.15314 Eigenvalues --- 0.15931 0.15948 0.15990 0.16012 0.16024 Eigenvalues --- 0.16177 0.16328 0.17103 0.18611 0.18911 Eigenvalues --- 0.19909 0.21424 0.24854 0.25130 0.27233 Eigenvalues --- 0.30175 0.31054 0.33178 0.33452 0.33820 Eigenvalues --- 0.33929 0.34025 0.34064 0.34134 0.34336 Eigenvalues --- 0.34389 0.34784 0.35631 0.37104 0.40346 Eigenvalues --- 0.42100 0.46457 0.52064 0.56552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.88480153D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09629 -0.06028 -0.15296 0.10425 0.01271 Iteration 1 RMS(Cart)= 0.00146891 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 -0.00001 -0.00002 0.00000 -0.00002 2.05795 R2 2.06069 0.00000 -0.00001 0.00000 -0.00001 2.06067 R3 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R4 2.86752 0.00000 -0.00003 0.00004 0.00000 2.86752 R5 2.06538 -0.00001 -0.00001 -0.00002 -0.00003 2.06536 R6 2.91172 0.00002 0.00004 0.00004 0.00008 2.91180 R7 2.67784 0.00002 0.00000 0.00006 0.00006 2.67790 R8 2.06747 0.00000 -0.00001 0.00000 0.00000 2.06747 R9 2.80519 0.00001 0.00009 0.00000 0.00009 2.80527 R10 2.71560 -0.00007 -0.00024 -0.00009 -0.00033 2.71527 R11 2.04846 -0.00001 0.00002 -0.00001 0.00000 2.04846 R12 2.80075 0.00000 -0.00001 0.00002 0.00001 2.80076 R13 2.06518 -0.00001 -0.00007 -0.00002 -0.00009 2.06509 R14 2.07562 0.00000 -0.00002 0.00001 -0.00001 2.07561 R15 2.05780 -0.00001 0.00006 -0.00002 0.00004 2.05784 R16 2.68561 0.00000 0.00008 -0.00004 0.00004 2.68565 R17 1.82847 -0.00002 -0.00002 -0.00002 -0.00004 1.82843 R18 2.68460 0.00004 0.00005 0.00005 0.00010 2.68470 R19 1.82095 -0.00002 0.00001 -0.00002 -0.00002 1.82093 A1 1.89542 0.00000 0.00001 -0.00001 -0.00001 1.89541 A2 1.89874 0.00000 -0.00003 -0.00001 -0.00003 1.89871 A3 1.92841 0.00000 0.00002 0.00001 0.00003 1.92844 A4 1.89446 0.00000 0.00001 0.00000 0.00001 1.89447 A5 1.93255 0.00000 0.00005 0.00001 0.00006 1.93260 A6 1.91356 0.00000 -0.00006 0.00000 -0.00006 1.91350 A7 1.93160 0.00000 0.00003 -0.00005 -0.00002 1.93158 A8 1.93740 0.00001 0.00004 0.00004 0.00008 1.93748 A9 1.85332 0.00000 -0.00005 0.00006 0.00002 1.85334 A10 1.91149 0.00000 -0.00003 0.00001 -0.00002 1.91148 A11 1.89352 0.00000 0.00002 -0.00009 -0.00007 1.89345 A12 1.93553 0.00000 -0.00002 0.00002 0.00000 1.93554 A13 1.88406 0.00000 0.00003 -0.00003 0.00000 1.88406 A14 1.97907 -0.00001 -0.00015 -0.00002 -0.00017 1.97890 A15 1.83496 0.00001 0.00002 0.00005 0.00008 1.83503 A16 1.93723 0.00000 -0.00007 -0.00003 -0.00010 1.93713 A17 1.88023 0.00000 0.00012 0.00000 0.00012 1.88035 A18 1.94271 0.00000 0.00007 0.00003 0.00010 1.94281 A19 2.04408 0.00001 0.00002 0.00003 0.00005 2.04413 A20 2.13490 -0.00002 0.00008 -0.00003 0.00005 2.13495 A21 2.09754 0.00000 -0.00020 0.00002 -0.00019 2.09735 A22 1.93817 0.00000 0.00011 -0.00006 0.00005 1.93822 A23 1.95060 0.00000 -0.00005 0.00006 0.00002 1.95061 A24 1.95208 0.00000 -0.00007 -0.00001 -0.00008 1.95200 A25 1.85469 0.00000 0.00021 0.00001 0.00022 1.85491 A26 1.89612 0.00000 -0.00005 0.00000 -0.00005 1.89607 A27 1.86788 0.00000 -0.00015 0.00000 -0.00015 1.86773 A28 1.91521 0.00001 -0.00008 0.00010 0.00002 1.91524 A29 1.77742 -0.00001 -0.00003 -0.00008 -0.00010 1.77732 A30 1.89078 0.00000 0.00003 -0.00002 0.00000 1.89078 A31 1.77873 -0.00002 -0.00001 -0.00012 -0.00012 1.77861 D1 -1.04939 0.00000 0.00056 0.00026 0.00081 -1.04857 D2 1.07699 0.00000 0.00057 0.00027 0.00083 1.07783 D3 -3.10100 0.00001 0.00055 0.00035 0.00090 -3.10010 D4 3.13309 0.00000 0.00050 0.00026 0.00077 3.13386 D5 -1.02371 0.00000 0.00052 0.00027 0.00079 -1.02293 D6 1.08148 0.00000 0.00049 0.00036 0.00085 1.08233 D7 1.04321 0.00000 0.00050 0.00025 0.00076 1.04397 D8 -3.11360 0.00000 0.00051 0.00026 0.00078 -3.11282 D9 -1.00840 0.00000 0.00049 0.00035 0.00084 -1.00756 D10 1.09101 0.00000 -0.00029 -0.00002 -0.00032 1.09069 D11 -1.06273 0.00000 -0.00012 0.00005 -0.00007 -1.06279 D12 3.09438 0.00000 -0.00013 -0.00001 -0.00014 3.09424 D13 -3.05410 0.00000 -0.00025 -0.00005 -0.00030 -3.05440 D14 1.07535 0.00000 -0.00007 0.00002 -0.00005 1.07530 D15 -1.05072 0.00000 -0.00009 -0.00004 -0.00013 -1.05085 D16 -0.96485 -0.00001 -0.00025 -0.00014 -0.00039 -0.96524 D17 -3.11858 0.00000 -0.00008 -0.00007 -0.00014 -3.11872 D18 1.03853 0.00000 -0.00009 -0.00013 -0.00022 1.03831 D19 2.68830 -0.00001 -0.00015 0.00003 -0.00012 2.68818 D20 0.61149 0.00000 -0.00017 0.00009 -0.00007 0.61142 D21 -1.48848 0.00000 -0.00014 0.00013 -0.00001 -1.48849 D22 -1.06573 0.00000 0.00021 0.00011 0.00032 -1.06540 D23 1.95212 0.00000 -0.00077 0.00030 -0.00047 1.95165 D24 3.09318 0.00000 0.00034 0.00019 0.00053 3.09370 D25 -0.17216 0.00000 -0.00064 0.00037 -0.00027 -0.17244 D26 0.99901 0.00000 0.00019 0.00019 0.00038 0.99939 D27 -2.26633 0.00000 -0.00079 0.00037 -0.00042 -2.26675 D28 -2.90236 -0.00001 -0.00016 -0.00003 -0.00020 -2.90256 D29 -0.89632 0.00000 -0.00007 -0.00004 -0.00011 -0.89643 D30 1.23127 0.00000 -0.00003 -0.00006 -0.00009 1.23117 D31 0.75881 0.00000 -0.00383 0.00009 -0.00374 0.75507 D32 -1.30897 0.00000 -0.00414 0.00008 -0.00406 -1.31302 D33 2.88026 0.00000 -0.00386 0.00004 -0.00382 2.87644 D34 -2.51022 0.00000 -0.00483 0.00028 -0.00454 -2.51476 D35 1.70519 0.00000 -0.00513 0.00027 -0.00486 1.70033 D36 -0.38876 0.00000 -0.00486 0.00023 -0.00463 -0.39339 D37 1.29366 0.00000 0.00034 -0.00013 0.00021 1.29387 D38 -1.65749 0.00000 0.00009 -0.00015 -0.00006 -1.65755 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007279 0.001800 NO RMS Displacement 0.001469 0.001200 NO Predicted change in Energy=-4.475317D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.306898 -2.625543 0.416177 2 6 0 -0.551931 -2.236239 -0.128633 3 1 0 -0.356339 -2.327682 -1.197506 4 1 0 -1.424120 -2.837999 0.116129 5 6 0 -0.808764 -0.789043 0.248523 6 1 0 -1.012398 -0.699509 1.318586 7 6 0 0.393399 0.100362 -0.122972 8 1 0 0.518393 0.061822 -1.209183 9 6 0 1.648013 -0.285038 0.570651 10 1 0 1.648808 -0.236830 1.653577 11 6 0 2.805712 -0.865646 -0.149930 12 1 0 2.992436 -0.333605 -1.086026 13 1 0 2.631253 -1.915398 -0.421954 14 1 0 3.712581 -0.839047 0.452337 15 8 0 -1.968484 -0.394892 -0.464090 16 8 0 -2.622272 0.659675 0.228884 17 1 0 -2.038789 1.409375 0.045380 18 8 0 -0.006397 1.436021 0.224505 19 8 0 0.906575 2.345589 -0.373415 20 1 0 1.533338 2.497640 0.342522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089019 0.000000 3 H 1.769908 1.090462 0.000000 4 H 1.769630 1.087538 1.768111 0.000000 5 C 2.155352 1.517427 2.159420 2.143458 0.000000 6 H 2.502897 2.160558 3.067911 2.487681 1.092940 7 C 2.780058 2.520592 2.759009 3.463309 1.540859 8 H 3.147770 2.755769 2.544607 3.733467 2.147143 9 C 2.701928 3.022571 3.363956 4.020224 2.528545 10 H 3.006299 3.466577 4.064597 4.309607 2.884228 11 C 3.108341 3.626671 3.637792 4.674660 3.637179 12 H 3.836888 4.135112 3.899111 5.217579 4.054327 13 H 2.570875 3.212730 3.114027 4.193660 3.681295 14 H 3.845979 4.525011 4.636176 5.522187 4.526212 15 O 3.305758 2.347278 2.621561 2.569388 1.417083 16 O 4.405425 3.577771 4.011650 3.698919 2.321202 17 H 4.681913 3.941006 4.282639 4.292204 2.527306 18 O 4.078137 3.729317 4.038568 4.504324 2.365435 19 O 5.069046 4.814593 4.910554 5.704505 3.626998 20 H 5.268452 5.194222 5.406135 6.104659 4.036900 6 7 8 9 10 6 H 0.000000 7 C 2.166599 0.000000 8 H 3.051649 1.094058 0.000000 9 C 2.794455 1.484486 2.136389 0.000000 10 H 2.721820 2.201334 3.092316 1.083999 0.000000 11 C 4.094155 2.598683 2.685897 1.482096 2.233042 12 H 4.685588 2.805493 2.508469 2.134106 3.052888 13 H 4.217115 3.026660 2.998884 2.147115 2.844402 14 H 4.805755 3.497203 3.711475 2.140879 2.462682 15 O 2.045685 2.437238 2.635964 3.763217 4.194555 16 O 2.372030 3.087217 3.505602 4.386869 4.590816 17 H 2.668694 2.767200 3.151033 4.091388 4.346798 18 O 2.601835 1.436858 2.054090 2.412246 2.753249 19 O 3.977179 2.316704 2.462678 2.891573 3.365783 20 H 4.201813 2.695012 3.061227 2.794368 3.034720 11 12 13 14 15 11 C 0.000000 12 H 1.092799 0.000000 13 H 1.098368 1.753144 0.000000 14 H 1.088964 1.772185 1.758462 0.000000 15 O 4.807624 5.000128 4.844718 5.771621 0.000000 16 O 5.650939 5.851541 5.886775 6.513559 1.421184 17 H 5.355657 5.443462 5.751679 6.188640 1.876135 18 O 3.653194 3.720492 4.313597 4.365619 2.770594 19 O 3.737473 3.469397 4.597052 4.324054 3.972961 20 H 3.629483 3.490797 4.611372 3.986808 4.613038 16 17 18 19 20 16 O 0.000000 17 H 0.967563 0.000000 18 O 2.728651 2.040445 0.000000 19 O 3.956998 3.118822 1.420682 0.000000 20 H 4.545341 3.746025 1.873965 0.963596 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 0.324677 -2.623986 0.421421 2 6 0 -0.538460 -2.240506 -0.120704 3 1 0 -0.346524 -2.332727 -1.190173 4 1 0 -1.406268 -2.846755 0.128514 5 6 0 -0.802009 -0.794122 0.254932 6 1 0 -1.001971 -0.703853 1.325625 7 6 0 0.393643 0.101409 -0.122809 8 1 0 0.514616 0.061661 -1.209432 9 6 0 1.653113 -0.275667 0.566572 10 1 0 1.657859 -0.225544 1.649402 11 6 0 2.811262 -0.850990 -0.157517 12 1 0 2.991318 -0.319554 -1.095261 13 1 0 2.641689 -1.902190 -0.427028 14 1 0 3.720307 -0.818201 0.441152 15 8 0 -1.966712 -0.407792 -0.453827 16 8 0 -2.623751 0.644282 0.239860 17 1 0 -2.045242 1.396945 0.052770 18 8 0 -0.012350 1.435397 0.223900 19 8 0 0.893119 2.349057 -0.379169 20 1 0 1.521798 2.505912 0.334047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9198291 1.2966581 0.8295790 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 503.6802182529 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 = 503.6685600538 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000002 -0.000064 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837194038 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 -0.000001784 0.000002103 0.000001605 2 6 -0.000002353 0.000001890 -0.000002503 3 1 0.000001757 -0.000001337 0.000000470 4 1 -0.000000521 0.000000848 -0.000000760 5 6 0.000006118 0.000001479 0.000003434 6 1 -0.000000856 -0.000000490 0.000000068 7 6 -0.000001703 0.000008693 0.000003408 8 1 -0.000001443 -0.000002446 -0.000000473 9 6 0.000003259 0.000003529 0.000001533 10 1 -0.000002695 -0.000001855 -0.000000572 11 6 0.000009221 0.000006503 0.000002823 12 1 -0.000005729 -0.000002498 0.000002708 13 1 0.000002793 -0.000006151 -0.000001938 14 1 -0.000004750 -0.000004425 0.000000685 15 8 -0.000010976 0.000000992 -0.000003917 16 8 0.000011579 -0.000004211 -0.000006162 17 1 -0.000000782 0.000003243 0.000001808 18 8 -0.000012375 -0.000014216 0.000003834 19 8 0.000013886 0.000008350 0.000000239 20 1 -0.000002644 -0.000000001 -0.000006290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014216 RMS 0.000005022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014822 RMS 0.000003412 Search for a local minimum. Step number 17 out of a maximum of 98 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.09D-08 DEPred=-4.48D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.09D-02 DXMaxT set to 4.17D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00025 0.00164 0.00361 0.00454 0.00626 Eigenvalues --- 0.00817 0.00965 0.01454 0.03149 0.04478 Eigenvalues --- 0.04644 0.05336 0.05612 0.05723 0.06165 Eigenvalues --- 0.07103 0.07235 0.07787 0.08486 0.15408 Eigenvalues --- 0.15903 0.15945 0.16008 0.16025 0.16098 Eigenvalues --- 0.16171 0.16429 0.16828 0.18823 0.18986 Eigenvalues --- 0.20248 0.21298 0.24904 0.25263 0.27199 Eigenvalues --- 0.29888 0.30701 0.33204 0.33247 0.33776 Eigenvalues --- 0.33933 0.34014 0.34075 0.34125 0.34336 Eigenvalues --- 0.34408 0.34772 0.35909 0.36564 0.40324 Eigenvalues --- 0.42019 0.46575 0.52174 0.56617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.95524030D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93079 0.09598 -0.02078 -0.02954 0.02356 Iteration 1 RMS(Cart)= 0.00018673 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05795 0.00000 0.00000 0.00000 0.00000 2.05794 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R4 2.86752 0.00000 -0.00001 0.00000 -0.00001 2.86751 R5 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R6 2.91180 0.00000 0.00000 0.00000 0.00000 2.91180 R7 2.67790 0.00000 0.00000 0.00002 0.00001 2.67791 R8 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 R9 2.80527 0.00000 0.00001 0.00001 0.00002 2.80529 R10 2.71527 0.00000 -0.00003 -0.00002 -0.00005 2.71522 R11 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R12 2.80076 0.00000 0.00000 0.00001 0.00001 2.80076 R13 2.06509 0.00000 -0.00001 -0.00001 -0.00002 2.06507 R14 2.07561 0.00001 0.00000 0.00002 0.00002 2.07563 R15 2.05784 0.00000 0.00001 -0.00001 0.00000 2.05784 R16 2.68565 -0.00001 0.00001 -0.00002 0.00000 2.68564 R17 1.82843 0.00000 0.00000 0.00000 0.00000 1.82843 R18 2.68470 0.00001 0.00001 0.00004 0.00004 2.68474 R19 1.82093 -0.00001 0.00000 -0.00001 -0.00001 1.82092 A1 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A2 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A3 1.92844 0.00000 0.00000 -0.00003 -0.00002 1.92842 A4 1.89447 0.00000 0.00000 0.00001 0.00001 1.89448 A5 1.93260 0.00000 0.00001 0.00002 0.00003 1.93263 A6 1.91350 0.00000 -0.00001 0.00000 -0.00001 1.91349 A7 1.93158 0.00000 0.00001 -0.00001 -0.00001 1.93158 A8 1.93748 0.00000 0.00000 0.00000 0.00000 1.93749 A9 1.85334 0.00000 -0.00001 0.00001 0.00000 1.85334 A10 1.91148 0.00000 0.00000 0.00001 0.00001 1.91149 A11 1.89345 0.00000 0.00001 -0.00001 0.00000 1.89345 A12 1.93554 0.00000 0.00000 -0.00001 -0.00001 1.93553 A13 1.88406 0.00000 0.00001 -0.00003 -0.00003 1.88404 A14 1.97890 0.00000 -0.00002 0.00001 -0.00002 1.97889 A15 1.83503 0.00000 0.00000 0.00000 0.00000 1.83503 A16 1.93713 0.00000 -0.00001 0.00000 -0.00001 1.93712 A17 1.88035 0.00000 0.00002 0.00000 0.00002 1.88037 A18 1.94281 0.00000 0.00001 0.00003 0.00004 1.94285 A19 2.04413 0.00000 0.00000 -0.00001 0.00000 2.04413 A20 2.13495 0.00000 0.00001 -0.00001 0.00000 2.13495 A21 2.09735 0.00000 -0.00003 0.00001 -0.00002 2.09734 A22 1.93822 -0.00001 0.00002 -0.00004 -0.00003 1.93819 A23 1.95061 0.00001 -0.00001 0.00004 0.00003 1.95064 A24 1.95200 0.00000 -0.00001 0.00000 0.00000 1.95200 A25 1.85491 0.00000 0.00003 -0.00002 0.00001 1.85491 A26 1.89607 0.00000 -0.00001 0.00004 0.00003 1.89610 A27 1.86773 0.00000 -0.00002 -0.00002 -0.00004 1.86770 A28 1.91524 -0.00001 -0.00002 -0.00002 -0.00004 1.91520 A29 1.77732 0.00001 0.00000 0.00005 0.00005 1.77737 A30 1.89078 0.00000 0.00000 -0.00001 -0.00001 1.89078 A31 1.77861 0.00000 0.00001 0.00000 0.00001 1.77862 D1 -1.04857 0.00000 0.00005 0.00018 0.00023 -1.04834 D2 1.07783 0.00000 0.00005 0.00019 0.00024 1.07807 D3 -3.10010 0.00000 0.00005 0.00019 0.00023 -3.09987 D4 3.13386 0.00000 0.00005 0.00018 0.00023 3.13409 D5 -1.02293 0.00000 0.00005 0.00019 0.00024 -1.02269 D6 1.08233 0.00000 0.00004 0.00019 0.00023 1.08256 D7 1.04397 0.00000 0.00005 0.00016 0.00021 1.04417 D8 -3.11282 0.00000 0.00005 0.00017 0.00022 -3.11260 D9 -1.00756 0.00000 0.00004 0.00017 0.00021 -1.00735 D10 1.09069 0.00000 -0.00004 0.00013 0.00009 1.09078 D11 -1.06279 0.00000 -0.00002 0.00015 0.00014 -1.06266 D12 3.09424 0.00000 -0.00002 0.00012 0.00010 3.09434 D13 -3.05440 0.00000 -0.00003 0.00012 0.00009 -3.05431 D14 1.07530 0.00000 -0.00001 0.00015 0.00014 1.07544 D15 -1.05085 0.00000 -0.00001 0.00011 0.00010 -1.05075 D16 -0.96524 0.00000 -0.00002 0.00012 0.00009 -0.96514 D17 -3.11872 0.00000 0.00000 0.00014 0.00014 -3.11858 D18 1.03831 0.00000 0.00000 0.00011 0.00010 1.03842 D19 2.68818 0.00000 -0.00002 0.00007 0.00005 2.68822 D20 0.61142 0.00000 -0.00003 0.00008 0.00005 0.61148 D21 -1.48849 0.00000 -0.00003 0.00008 0.00005 -1.48844 D22 -1.06540 0.00000 0.00003 0.00011 0.00014 -1.06526 D23 1.95165 0.00000 -0.00010 0.00006 -0.00004 1.95161 D24 3.09370 0.00000 0.00005 0.00015 0.00020 3.09390 D25 -0.17244 0.00000 -0.00008 0.00010 0.00002 -0.17242 D26 0.99939 0.00000 0.00002 0.00013 0.00015 0.99954 D27 -2.26675 0.00000 -0.00011 0.00008 -0.00003 -2.26678 D28 -2.90256 0.00000 -0.00002 0.00010 0.00008 -2.90248 D29 -0.89643 0.00000 -0.00001 0.00006 0.00005 -0.89637 D30 1.23117 0.00000 0.00000 0.00008 0.00007 1.23125 D31 0.75507 0.00000 -0.00044 0.00004 -0.00040 0.75467 D32 -1.31302 0.00000 -0.00048 0.00007 -0.00041 -1.31344 D33 2.87644 0.00000 -0.00045 0.00006 -0.00038 2.87606 D34 -2.51476 0.00000 -0.00058 -0.00001 -0.00059 -2.51535 D35 1.70033 0.00000 -0.00061 0.00002 -0.00059 1.69973 D36 -0.39339 0.00000 -0.00058 0.00001 -0.00057 -0.39396 D37 1.29387 0.00000 0.00006 -0.00021 -0.00015 1.29371 D38 -1.65755 0.00000 0.00001 0.00002 0.00002 -1.65753 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000666 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-3.839697D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5174 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5409 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4171 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4845 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4369 -DE/DX = 0.0 ! ! R11 R(9,10) 1.084 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4821 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0928 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0984 -DE/DX = 0.0 ! ! R15 R(11,14) 1.089 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4212 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9676 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4207 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9636 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5989 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7883 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4918 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5452 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7299 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6354 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.6716 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.0095 -DE/DX = 0.0 ! ! A9 A(2,5,15) 106.1884 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.5195 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.4866 -DE/DX = 0.0 ! ! A12 A(7,5,15) 110.8981 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9489 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.3827 -DE/DX = 0.0 ! ! A15 A(5,7,18) 105.1397 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.9893 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.7359 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.315 -DE/DX = 0.0 ! ! A19 A(7,9,10) 117.1202 -DE/DX = 0.0 ! ! A20 A(7,9,11) 122.3236 -DE/DX = 0.0 ! ! A21 A(10,9,11) 120.1694 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.0519 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.7619 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.8415 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.2783 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.6369 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.0133 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.735 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.8329 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.334 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.9068 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.0788 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.7548 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -177.6226 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.5569 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.6094 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 62.0131 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.8149 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.3514 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -57.7289 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.4918 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -60.8937 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 177.2868 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -175.0043 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.6102 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -60.2093 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -55.304 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -178.6895 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 59.491 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 154.0212 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 35.0319 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -85.2844 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -61.043 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 111.8211 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 177.2561 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -9.8798 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 57.2606 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -129.8753 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -166.3044 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -51.3615 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 70.541 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 43.2622 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -75.2307 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 164.808 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -144.0854 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 97.4217 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -22.5396 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 74.1331 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -94.9707 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.306898 -2.625543 0.416177 2 6 0 -0.551931 -2.236239 -0.128633 3 1 0 -0.356339 -2.327682 -1.197506 4 1 0 -1.424120 -2.837999 0.116129 5 6 0 -0.808764 -0.789043 0.248523 6 1 0 -1.012398 -0.699509 1.318586 7 6 0 0.393399 0.100362 -0.122972 8 1 0 0.518393 0.061822 -1.209183 9 6 0 1.648013 -0.285038 0.570651 10 1 0 1.648808 -0.236830 1.653577 11 6 0 2.805712 -0.865646 -0.149930 12 1 0 2.992436 -0.333605 -1.086026 13 1 0 2.631253 -1.915398 -0.421954 14 1 0 3.712581 -0.839047 0.452337 15 8 0 -1.968484 -0.394892 -0.464090 16 8 0 -2.622272 0.659675 0.228884 17 1 0 -2.038789 1.409375 0.045380 18 8 0 -0.006397 1.436021 0.224505 19 8 0 0.906575 2.345589 -0.373415 20 1 0 1.533338 2.497640 0.342522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089019 0.000000 3 H 1.769908 1.090462 0.000000 4 H 1.769630 1.087538 1.768111 0.000000 5 C 2.155352 1.517427 2.159420 2.143458 0.000000 6 H 2.502897 2.160558 3.067911 2.487681 1.092940 7 C 2.780058 2.520592 2.759009 3.463309 1.540859 8 H 3.147770 2.755769 2.544607 3.733467 2.147143 9 C 2.701928 3.022571 3.363956 4.020224 2.528545 10 H 3.006299 3.466577 4.064597 4.309607 2.884228 11 C 3.108341 3.626671 3.637792 4.674660 3.637179 12 H 3.836888 4.135112 3.899111 5.217579 4.054327 13 H 2.570875 3.212730 3.114027 4.193660 3.681295 14 H 3.845979 4.525011 4.636176 5.522187 4.526212 15 O 3.305758 2.347278 2.621561 2.569388 1.417083 16 O 4.405425 3.577771 4.011650 3.698919 2.321202 17 H 4.681913 3.941006 4.282639 4.292204 2.527306 18 O 4.078137 3.729317 4.038568 4.504324 2.365435 19 O 5.069046 4.814593 4.910554 5.704505 3.626998 20 H 5.268452 5.194222 5.406135 6.104659 4.036900 6 7 8 9 10 6 H 0.000000 7 C 2.166599 0.000000 8 H 3.051649 1.094058 0.000000 9 C 2.794455 1.484486 2.136389 0.000000 10 H 2.721820 2.201334 3.092316 1.083999 0.000000 11 C 4.094155 2.598683 2.685897 1.482096 2.233042 12 H 4.685588 2.805493 2.508469 2.134106 3.052888 13 H 4.217115 3.026660 2.998884 2.147115 2.844402 14 H 4.805755 3.497203 3.711475 2.140879 2.462682 15 O 2.045685 2.437238 2.635964 3.763217 4.194555 16 O 2.372030 3.087217 3.505602 4.386869 4.590816 17 H 2.668694 2.767200 3.151033 4.091388 4.346798 18 O 2.601835 1.436858 2.054090 2.412246 2.753249 19 O 3.977179 2.316704 2.462678 2.891573 3.365783 20 H 4.201813 2.695012 3.061227 2.794368 3.034720 11 12 13 14 15 11 C 0.000000 12 H 1.092799 0.000000 13 H 1.098368 1.753144 0.000000 14 H 1.088964 1.772185 1.758462 0.000000 15 O 4.807624 5.000128 4.844718 5.771621 0.000000 16 O 5.650939 5.851541 5.886775 6.513559 1.421184 17 H 5.355657 5.443462 5.751679 6.188640 1.876135 18 O 3.653194 3.720492 4.313597 4.365619 2.770594 19 O 3.737473 3.469397 4.597052 4.324054 3.972961 20 H 3.629483 3.490797 4.611372 3.986808 4.613038 16 17 18 19 20 16 O 0.000000 17 H 0.967563 0.000000 18 O 2.728651 2.040445 0.000000 19 O 3.956998 3.118822 1.420682 0.000000 20 H 4.545341 3.746025 1.873965 0.963596 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 0.324677 -2.623986 0.421421 2 6 0 -0.538460 -2.240506 -0.120704 3 1 0 -0.346524 -2.332727 -1.190173 4 1 0 -1.406268 -2.846755 0.128514 5 6 0 -0.802009 -0.794122 0.254932 6 1 0 -1.001971 -0.703853 1.325625 7 6 0 0.393643 0.101409 -0.122809 8 1 0 0.514616 0.061661 -1.209432 9 6 0 1.653113 -0.275667 0.566572 10 1 0 1.657859 -0.225544 1.649402 11 6 0 2.811262 -0.850990 -0.157517 12 1 0 2.991318 -0.319554 -1.095261 13 1 0 2.641689 -1.902190 -0.427028 14 1 0 3.720307 -0.818201 0.441152 15 8 0 -1.966712 -0.407792 -0.453827 16 8 0 -2.623751 0.644282 0.239860 17 1 0 -2.045242 1.396945 0.052770 18 8 0 -0.012350 1.435397 0.223900 19 8 0 0.893119 2.349057 -0.379169 20 1 0 1.521798 2.505912 0.334047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9198291 1.2966581 0.8295790 ********************************************************************** 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 -- -19.32928 -19.32202 -19.30792 -19.29494 -10.35348 Alpha occ. eigenvalues -- -10.35270 -10.31449 -10.29752 -10.28951 -1.25275 Alpha occ. eigenvalues -- -1.22884 -1.03596 -1.00895 -0.90707 -0.85574 Alpha occ. eigenvalues -- -0.79471 -0.72386 -0.68581 -0.65126 -0.63025 Alpha occ. eigenvalues -- -0.59292 -0.58035 -0.54661 -0.53590 -0.52387 Alpha occ. eigenvalues -- -0.52124 -0.51201 -0.49343 -0.47929 -0.46546 Alpha occ. eigenvalues -- -0.45600 -0.44222 -0.39847 -0.38948 -0.37458 Alpha occ. eigenvalues -- -0.35471 -0.29663 Alpha virt. eigenvalues -- 0.02328 0.03327 0.03549 0.04163 0.05297 Alpha virt. eigenvalues -- 0.05481 0.05699 0.05964 0.06355 0.07815 Alpha virt. eigenvalues -- 0.08388 0.09307 0.10126 0.10692 0.10997 Alpha virt. eigenvalues -- 0.11314 0.11500 0.11820 0.12115 0.12714 Alpha virt. eigenvalues -- 0.13329 0.13678 0.14381 0.14702 0.14957 Alpha virt. eigenvalues -- 0.15330 0.15656 0.15917 0.16185 0.17132 Alpha virt. eigenvalues -- 0.17906 0.18409 0.18750 0.19728 0.21002 Alpha virt. eigenvalues -- 0.21214 0.21766 0.22364 0.22698 0.23108 Alpha virt. eigenvalues -- 0.23465 0.23669 0.24352 0.24888 0.25300 Alpha virt. eigenvalues -- 0.25845 0.26225 0.26688 0.26822 0.27737 Alpha virt. eigenvalues -- 0.28379 0.28702 0.29583 0.30098 0.30546 Alpha virt. eigenvalues -- 0.30628 0.31532 0.31740 0.32296 0.33020 Alpha virt. eigenvalues -- 0.33579 0.33988 0.34291 0.34778 0.35566 Alpha virt. eigenvalues -- 0.36082 0.36110 0.37181 0.37717 0.38039 Alpha virt. eigenvalues -- 0.38657 0.38801 0.39376 0.40091 0.40305 Alpha virt. eigenvalues -- 0.40900 0.41115 0.41772 0.42125 0.42584 Alpha virt. eigenvalues -- 0.42810 0.43346 0.43711 0.44134 0.45055 Alpha virt. eigenvalues -- 0.45503 0.45768 0.45955 0.46126 0.47345 Alpha virt. eigenvalues -- 0.47666 0.48006 0.48304 0.49105 0.50133 Alpha virt. eigenvalues -- 0.50418 0.51026 0.51739 0.52009 0.52174 Alpha virt. eigenvalues -- 0.52549 0.53681 0.53850 0.54657 0.55173 Alpha virt. eigenvalues -- 0.55988 0.56347 0.57173 0.57358 0.58134 Alpha virt. eigenvalues -- 0.58644 0.59886 0.60356 0.60677 0.61158 Alpha virt. eigenvalues -- 0.61711 0.62319 0.62678 0.63755 0.64240 Alpha virt. eigenvalues -- 0.65234 0.65911 0.66836 0.68164 0.69051 Alpha virt. eigenvalues -- 0.69557 0.70500 0.72066 0.72566 0.72891 Alpha virt. eigenvalues -- 0.74021 0.74515 0.74652 0.75369 0.75899 Alpha virt. eigenvalues -- 0.76359 0.77766 0.78342 0.78739 0.79843 Alpha virt. eigenvalues -- 0.80518 0.80782 0.81684 0.81895 0.82559 Alpha virt. eigenvalues -- 0.83503 0.83842 0.84583 0.85394 0.85861 Alpha virt. eigenvalues -- 0.86809 0.87169 0.87666 0.88171 0.89343 Alpha virt. eigenvalues -- 0.89846 0.90157 0.90698 0.90979 0.91844 Alpha virt. eigenvalues -- 0.92816 0.93368 0.94647 0.94784 0.95779 Alpha virt. eigenvalues -- 0.96255 0.96341 0.96963 0.97993 0.98138 Alpha virt. eigenvalues -- 0.98858 0.99617 1.00307 1.00963 1.01485 Alpha virt. eigenvalues -- 1.01570 1.02116 1.02638 1.02908 1.04260 Alpha virt. eigenvalues -- 1.04712 1.06062 1.06543 1.07053 1.07986 Alpha virt. eigenvalues -- 1.08614 1.08853 1.09777 1.10354 1.10816 Alpha virt. eigenvalues -- 1.11597 1.12050 1.13521 1.13872 1.14458 Alpha virt. eigenvalues -- 1.14817 1.15512 1.16208 1.17467 1.18271 Alpha virt. eigenvalues -- 1.19024 1.19334 1.20037 1.21345 1.22209 Alpha virt. eigenvalues -- 1.22716 1.23122 1.24013 1.24351 1.25602 Alpha virt. eigenvalues -- 1.26103 1.26451 1.26892 1.28030 1.28815 Alpha virt. eigenvalues -- 1.29107 1.30033 1.31725 1.32074 1.33969 Alpha virt. eigenvalues -- 1.35399 1.35831 1.36055 1.37163 1.37571 Alpha virt. eigenvalues -- 1.37750 1.38104 1.40358 1.40528 1.41349 Alpha virt. eigenvalues -- 1.42145 1.42740 1.44162 1.44286 1.45180 Alpha virt. eigenvalues -- 1.45740 1.46933 1.47426 1.48174 1.48683 Alpha virt. eigenvalues -- 1.48992 1.50245 1.50823 1.51619 1.52417 Alpha virt. eigenvalues -- 1.52987 1.54726 1.55529 1.56017 1.56452 Alpha virt. eigenvalues -- 1.56710 1.57624 1.58368 1.58633 1.59524 Alpha virt. eigenvalues -- 1.60717 1.61471 1.61646 1.62453 1.63331 Alpha virt. eigenvalues -- 1.64225 1.65157 1.66415 1.67312 1.67774 Alpha virt. eigenvalues -- 1.68051 1.68598 1.69273 1.70677 1.71853 Alpha virt. eigenvalues -- 1.72528 1.73396 1.73606 1.75087 1.75404 Alpha virt. eigenvalues -- 1.76571 1.77137 1.78701 1.79008 1.79465 Alpha virt. eigenvalues -- 1.80357 1.81963 1.83131 1.83825 1.84511 Alpha virt. eigenvalues -- 1.85367 1.85863 1.87456 1.88074 1.89162 Alpha virt. eigenvalues -- 1.89610 1.90231 1.92514 1.93644 1.93712 Alpha virt. eigenvalues -- 1.94558 1.96035 1.97629 1.98407 1.99149 Alpha virt. eigenvalues -- 1.99798 2.00704 2.02482 2.03631 2.05287 Alpha virt. eigenvalues -- 2.06483 2.07318 2.08133 2.08299 2.09381 Alpha virt. eigenvalues -- 2.10090 2.11258 2.12232 2.13266 2.14511 Alpha virt. eigenvalues -- 2.16052 2.16625 2.18378 2.18877 2.19111 Alpha virt. eigenvalues -- 2.22452 2.23146 2.23229 2.24736 2.25907 Alpha virt. eigenvalues -- 2.26089 2.27243 2.28566 2.29702 2.31632 Alpha virt. eigenvalues -- 2.32247 2.32612 2.34385 2.35923 2.37189 Alpha virt. eigenvalues -- 2.39173 2.39750 2.41807 2.42945 2.43631 Alpha virt. eigenvalues -- 2.45444 2.46666 2.50501 2.50611 2.50719 Alpha virt. eigenvalues -- 2.52975 2.53447 2.56118 2.56626 2.58539 Alpha virt. eigenvalues -- 2.59181 2.61707 2.62894 2.65505 2.66252 Alpha virt. eigenvalues -- 2.68885 2.70046 2.71172 2.71901 2.74693 Alpha virt. eigenvalues -- 2.76408 2.77564 2.80786 2.81489 2.83751 Alpha virt. eigenvalues -- 2.85339 2.85913 2.87233 2.87644 2.91787 Alpha virt. eigenvalues -- 2.94226 2.95095 2.97894 3.00201 3.02682 Alpha virt. eigenvalues -- 3.04080 3.05010 3.05910 3.07967 3.08290 Alpha virt. eigenvalues -- 3.13389 3.14426 3.16376 3.17528 3.18605 Alpha virt. eigenvalues -- 3.19184 3.20112 3.23279 3.23524 3.26982 Alpha virt. eigenvalues -- 3.28386 3.29186 3.30443 3.31455 3.32127 Alpha virt. eigenvalues -- 3.33175 3.34199 3.36384 3.39263 3.39908 Alpha virt. eigenvalues -- 3.41082 3.43714 3.44277 3.45301 3.45997 Alpha virt. eigenvalues -- 3.47036 3.47542 3.50536 3.51232 3.52104 Alpha virt. eigenvalues -- 3.52830 3.54506 3.56019 3.57445 3.58389 Alpha virt. eigenvalues -- 3.59047 3.61660 3.62489 3.64792 3.65562 Alpha virt. eigenvalues -- 3.67955 3.68229 3.69157 3.71236 3.73580 Alpha virt. eigenvalues -- 3.74389 3.75173 3.76366 3.76852 3.78735 Alpha virt. eigenvalues -- 3.80116 3.80876 3.82247 3.84841 3.85209 Alpha virt. eigenvalues -- 3.87145 3.88641 3.89463 3.90561 3.92670 Alpha virt. eigenvalues -- 3.93160 3.94751 3.95544 3.97163 3.98228 Alpha virt. eigenvalues -- 3.99369 4.02636 4.03817 4.04208 4.05363 Alpha virt. eigenvalues -- 4.06588 4.08039 4.08536 4.09813 4.10351 Alpha virt. eigenvalues -- 4.13210 4.13370 4.15329 4.16214 4.17112 Alpha virt. eigenvalues -- 4.18923 4.19455 4.21180 4.23617 4.24705 Alpha virt. eigenvalues -- 4.25933 4.26397 4.29138 4.30331 4.30507 Alpha virt. eigenvalues -- 4.32286 4.33015 4.35853 4.35980 4.37808 Alpha virt. eigenvalues -- 4.39774 4.40598 4.42936 4.45308 4.46591 Alpha virt. eigenvalues -- 4.47365 4.49263 4.49790 4.51483 4.54300 Alpha virt. eigenvalues -- 4.55305 4.56673 4.57448 4.60597 4.62089 Alpha virt. eigenvalues -- 4.62361 4.64043 4.64549 4.66343 4.68298 Alpha virt. eigenvalues -- 4.69927 4.72397 4.73243 4.73639 4.75415 Alpha virt. eigenvalues -- 4.77927 4.80520 4.81468 4.83065 4.84806 Alpha virt. eigenvalues -- 4.86962 4.89183 4.89334 4.90535 4.92851 Alpha virt. eigenvalues -- 4.93784 4.95737 4.98128 4.98742 5.01477 Alpha virt. eigenvalues -- 5.01648 5.03268 5.03659 5.07673 5.09238 Alpha virt. eigenvalues -- 5.11048 5.12838 5.13626 5.14228 5.15790 Alpha virt. eigenvalues -- 5.17145 5.18442 5.20348 5.21015 5.22280 Alpha virt. eigenvalues -- 5.23781 5.24822 5.26226 5.27488 5.27707 Alpha virt. eigenvalues -- 5.28830 5.32489 5.34976 5.35383 5.40783 Alpha virt. eigenvalues -- 5.42127 5.45038 5.49559 5.51734 5.52663 Alpha virt. eigenvalues -- 5.55858 5.59061 5.60222 5.65259 5.67451 Alpha virt. eigenvalues -- 5.69107 5.73042 5.75906 5.83123 5.86011 Alpha virt. eigenvalues -- 5.90398 5.92373 5.93946 5.95407 5.98836 Alpha virt. eigenvalues -- 6.02396 6.03959 6.08472 6.11394 6.13376 Alpha virt. eigenvalues -- 6.16401 6.28836 6.31389 6.33175 6.36017 Alpha virt. eigenvalues -- 6.37467 6.38912 6.45660 6.46993 6.49735 Alpha virt. eigenvalues -- 6.51383 6.52119 6.55992 6.56074 6.58700 Alpha virt. eigenvalues -- 6.62546 6.65587 6.68713 6.70009 6.72550 Alpha virt. eigenvalues -- 6.75246 6.75896 6.79699 6.81732 6.89750 Alpha virt. eigenvalues -- 6.91674 6.93372 6.95419 6.96567 6.97898 Alpha virt. eigenvalues -- 7.01287 7.02630 7.04123 7.06480 7.07511 Alpha virt. eigenvalues -- 7.11740 7.12863 7.14677 7.18982 7.20781 Alpha virt. eigenvalues -- 7.30725 7.33822 7.34987 7.39997 7.44879 Alpha virt. eigenvalues -- 7.48433 7.61648 7.70153 7.74065 7.78983 Alpha virt. eigenvalues -- 7.79810 7.85245 8.21872 8.24221 8.36810 Alpha virt. eigenvalues -- 8.38013 14.96454 15.16022 15.64231 15.69502 Alpha virt. eigenvalues -- 16.49787 17.12692 17.57363 18.33116 19.22719 Beta occ. eigenvalues -- -19.32817 -19.32193 -19.30762 -19.29495 -10.35428 Beta occ. eigenvalues -- -10.35195 -10.30353 -10.29823 -10.28944 -1.25114 Beta occ. eigenvalues -- -1.22833 -1.03382 -1.00819 -0.89095 -0.85103 Beta occ. eigenvalues -- -0.79184 -0.71451 -0.67528 -0.64851 -0.62764 Beta occ. eigenvalues -- -0.58706 -0.57726 -0.54333 -0.53283 -0.52223 Beta occ. eigenvalues -- -0.51242 -0.50420 -0.49044 -0.47767 -0.46083 Beta occ. eigenvalues -- -0.45347 -0.44136 -0.39712 -0.38584 -0.37156 Beta occ. eigenvalues -- -0.35175 Beta virt. eigenvalues -- -0.00955 0.02600 0.03602 0.03768 0.04260 Beta virt. eigenvalues -- 0.05416 0.05643 0.05964 0.06115 0.06515 Beta virt. eigenvalues -- 0.07945 0.08575 0.09380 0.10333 0.10876 Beta virt. eigenvalues -- 0.11108 0.11458 0.11676 0.11981 0.12276 Beta virt. eigenvalues -- 0.12855 0.13404 0.13821 0.14558 0.14813 Beta virt. eigenvalues -- 0.15061 0.15462 0.15755 0.16070 0.16289 Beta virt. eigenvalues -- 0.17294 0.18015 0.18489 0.19006 0.19803 Beta virt. eigenvalues -- 0.21097 0.21328 0.21911 0.22496 0.22846 Beta virt. eigenvalues -- 0.23322 0.23586 0.23801 0.24487 0.25028 Beta virt. eigenvalues -- 0.25438 0.26099 0.26452 0.26929 0.27159 Beta virt. eigenvalues -- 0.27824 0.28637 0.28787 0.29703 0.30172 Beta virt. eigenvalues -- 0.30752 0.30930 0.31671 0.31822 0.32474 Beta virt. eigenvalues -- 0.33318 0.33682 0.34162 0.34539 0.34887 Beta virt. eigenvalues -- 0.35628 0.36209 0.36281 0.37390 0.37832 Beta virt. eigenvalues -- 0.38266 0.38804 0.38893 0.39457 0.40146 Beta virt. eigenvalues -- 0.40637 0.40999 0.41517 0.41877 0.42223 Beta virt. eigenvalues -- 0.42748 0.42930 0.43470 0.43980 0.44274 Beta virt. eigenvalues -- 0.45127 0.45597 0.45837 0.46087 0.46300 Beta virt. eigenvalues -- 0.47592 0.47721 0.48056 0.48550 0.49127 Beta virt. eigenvalues -- 0.50207 0.50497 0.51139 0.51772 0.52134 Beta virt. eigenvalues -- 0.52282 0.52625 0.53787 0.53887 0.54806 Beta virt. eigenvalues -- 0.55287 0.56090 0.56412 0.57356 0.57450 Beta virt. eigenvalues -- 0.58379 0.58803 0.60011 0.60441 0.60917 Beta virt. eigenvalues -- 0.61274 0.61761 0.62345 0.62764 0.63794 Beta virt. eigenvalues -- 0.64259 0.65243 0.65959 0.66799 0.68231 Beta virt. eigenvalues -- 0.69040 0.70036 0.70534 0.72136 0.72661 Beta virt. eigenvalues -- 0.72938 0.74260 0.74487 0.74785 0.75429 Beta virt. eigenvalues -- 0.75951 0.76503 0.77844 0.78474 0.78758 Beta virt. eigenvalues -- 0.79835 0.80557 0.80820 0.81692 0.81944 Beta virt. eigenvalues -- 0.82602 0.83589 0.83972 0.84740 0.85432 Beta virt. eigenvalues -- 0.85978 0.86947 0.87322 0.87667 0.88175 Beta virt. eigenvalues -- 0.89440 0.89892 0.90184 0.90849 0.91087 Beta virt. eigenvalues -- 0.91818 0.92957 0.93495 0.94609 0.94877 Beta virt. eigenvalues -- 0.95854 0.96386 0.96464 0.97019 0.98031 Beta virt. eigenvalues -- 0.98260 0.98890 0.99631 1.00394 1.01051 Beta virt. eigenvalues -- 1.01513 1.01665 1.02149 1.02744 1.02883 Beta virt. eigenvalues -- 1.04269 1.04774 1.06127 1.06539 1.07067 Beta virt. eigenvalues -- 1.07976 1.08654 1.08980 1.09809 1.10383 Beta virt. eigenvalues -- 1.10815 1.11694 1.12104 1.13567 1.13990 Beta virt. eigenvalues -- 1.14584 1.15072 1.15614 1.16323 1.17532 Beta virt. eigenvalues -- 1.18343 1.19123 1.19328 1.20114 1.21351 Beta virt. eigenvalues -- 1.22199 1.22754 1.23124 1.24066 1.24353 Beta virt. eigenvalues -- 1.25772 1.26159 1.26462 1.26881 1.28023 Beta virt. eigenvalues -- 1.28885 1.29129 1.30153 1.31781 1.32126 Beta virt. eigenvalues -- 1.34102 1.35480 1.35844 1.36182 1.37299 Beta virt. eigenvalues -- 1.37574 1.37829 1.38102 1.40578 1.40837 Beta virt. eigenvalues -- 1.41370 1.42212 1.42754 1.44196 1.44343 Beta virt. eigenvalues -- 1.45373 1.45847 1.46989 1.47573 1.48200 Beta virt. eigenvalues -- 1.48742 1.49102 1.50387 1.51036 1.51696 Beta virt. eigenvalues -- 1.52577 1.53035 1.54876 1.55578 1.56122 Beta virt. eigenvalues -- 1.56645 1.56804 1.57700 1.58494 1.58874 Beta virt. eigenvalues -- 1.59737 1.60864 1.61549 1.61731 1.62569 Beta virt. eigenvalues -- 1.63471 1.64370 1.65266 1.66544 1.67533 Beta virt. eigenvalues -- 1.67824 1.68136 1.68709 1.69472 1.70821 Beta virt. eigenvalues -- 1.72105 1.72668 1.73469 1.73841 1.75134 Beta virt. eigenvalues -- 1.75535 1.76652 1.77225 1.78856 1.79155 Beta virt. eigenvalues -- 1.79627 1.80526 1.82143 1.83351 1.84083 Beta virt. eigenvalues -- 1.84687 1.85681 1.85952 1.87577 1.88134 Beta virt. eigenvalues -- 1.89457 1.89607 1.90279 1.92864 1.93720 Beta virt. eigenvalues -- 1.93958 1.94888 1.96285 1.97771 1.98542 Beta virt. eigenvalues -- 1.99294 2.00076 2.00916 2.02598 2.03835 Beta virt. eigenvalues -- 2.05458 2.06590 2.07421 2.08215 2.08400 Beta virt. eigenvalues -- 2.09549 2.10214 2.11468 2.12298 2.13578 Beta virt. eigenvalues -- 2.14649 2.16164 2.16916 2.18517 2.18961 Beta virt. eigenvalues -- 2.19523 2.22598 2.23265 2.23343 2.25025 Beta virt. eigenvalues -- 2.26168 2.26216 2.27366 2.28669 2.29797 Beta virt. eigenvalues -- 2.31859 2.32290 2.32809 2.34445 2.35986 Beta virt. eigenvalues -- 2.37297 2.39372 2.39869 2.41817 2.43200 Beta virt. eigenvalues -- 2.43734 2.45556 2.46856 2.50610 2.50744 Beta virt. eigenvalues -- 2.50820 2.53024 2.53550 2.56272 2.56811 Beta virt. eigenvalues -- 2.58794 2.59324 2.61754 2.63018 2.65550 Beta virt. eigenvalues -- 2.66395 2.69121 2.70186 2.71337 2.72025 Beta virt. eigenvalues -- 2.74887 2.76481 2.77661 2.80832 2.81780 Beta virt. eigenvalues -- 2.83895 2.85491 2.86375 2.87317 2.87863 Beta virt. eigenvalues -- 2.91948 2.94298 2.95293 2.98138 3.00529 Beta virt. eigenvalues -- 3.02906 3.04279 3.05149 3.06365 3.08156 Beta virt. eigenvalues -- 3.08520 3.13676 3.14817 3.16536 3.18469 Beta virt. eigenvalues -- 3.19037 3.19718 3.20458 3.23823 3.23910 Beta virt. eigenvalues -- 3.27470 3.28671 3.29796 3.30908 3.31875 Beta virt. eigenvalues -- 3.32444 3.33985 3.34757 3.36769 3.39824 Beta virt. eigenvalues -- 3.40337 3.41506 3.44499 3.44823 3.45877 Beta virt. eigenvalues -- 3.46678 3.47380 3.48019 3.50902 3.51811 Beta virt. eigenvalues -- 3.52409 3.53589 3.54913 3.56589 3.57782 Beta virt. eigenvalues -- 3.59048 3.59250 3.62139 3.63106 3.65319 Beta virt. eigenvalues -- 3.66430 3.68499 3.69261 3.69591 3.71570 Beta virt. eigenvalues -- 3.73781 3.74700 3.75447 3.76968 3.77569 Beta virt. eigenvalues -- 3.79320 3.81110 3.81141 3.82821 3.85091 Beta virt. eigenvalues -- 3.85575 3.87882 3.89106 3.89786 3.90897 Beta virt. eigenvalues -- 3.92984 3.93709 3.94958 3.95884 3.97441 Beta virt. eigenvalues -- 3.98386 3.99820 4.02995 4.04066 4.04475 Beta virt. eigenvalues -- 4.05939 4.06637 4.08349 4.08862 4.10298 Beta virt. eigenvalues -- 4.10856 4.13399 4.13943 4.15920 4.16502 Beta virt. eigenvalues -- 4.17364 4.19054 4.19888 4.21453 4.23836 Beta virt. eigenvalues -- 4.24897 4.26314 4.26821 4.29357 4.30616 Beta virt. eigenvalues -- 4.31142 4.32500 4.33569 4.35984 4.36347 Beta virt. eigenvalues -- 4.37993 4.39919 4.41311 4.43167 4.45577 Beta virt. eigenvalues -- 4.46774 4.47702 4.49427 4.50316 4.51934 Beta virt. eigenvalues -- 4.54553 4.55447 4.57305 4.57554 4.60945 Beta virt. eigenvalues -- 4.62434 4.62904 4.64287 4.64721 4.66618 Beta virt. eigenvalues -- 4.68709 4.70077 4.72494 4.73328 4.73820 Beta virt. eigenvalues -- 4.75713 4.78180 4.80870 4.81838 4.83381 Beta virt. eigenvalues -- 4.84952 4.87199 4.89451 4.89483 4.90907 Beta virt. eigenvalues -- 4.93061 4.94131 4.95961 4.98228 4.99136 Beta virt. eigenvalues -- 5.01628 5.01740 5.03494 5.03816 5.07735 Beta virt. eigenvalues -- 5.09657 5.11253 5.13399 5.13839 5.14435 Beta virt. eigenvalues -- 5.15839 5.17365 5.18683 5.20570 5.21235 Beta virt. eigenvalues -- 5.22384 5.24012 5.24973 5.26411 5.27831 Beta virt. eigenvalues -- 5.28201 5.28998 5.32730 5.35247 5.35695 Beta virt. eigenvalues -- 5.40906 5.42374 5.45201 5.49845 5.52173 Beta virt. eigenvalues -- 5.52707 5.56180 5.59362 5.60287 5.65426 Beta virt. eigenvalues -- 5.67534 5.69204 5.73149 5.76347 5.83300 Beta virt. eigenvalues -- 5.86100 5.90680 5.92580 5.94075 5.95510 Beta virt. eigenvalues -- 5.99110 6.02579 6.04127 6.08767 6.11627 Beta virt. eigenvalues -- 6.13465 6.16463 6.28885 6.31462 6.33524 Beta virt. eigenvalues -- 6.36178 6.37516 6.38971 6.45725 6.47039 Beta virt. eigenvalues -- 6.49783 6.51519 6.52272 6.56095 6.56110 Beta virt. eigenvalues -- 6.58759 6.62618 6.65617 6.68790 6.70084 Beta virt. eigenvalues -- 6.72703 6.75307 6.75992 6.79791 6.81772 Beta virt. eigenvalues -- 6.89787 6.91718 6.93421 6.95469 6.96644 Beta virt. eigenvalues -- 6.97922 7.01349 7.02685 7.04245 7.06511 Beta virt. eigenvalues -- 7.07574 7.11792 7.12954 7.14760 7.19050 Beta virt. eigenvalues -- 7.20840 7.30817 7.33935 7.35055 7.40270 Beta virt. eigenvalues -- 7.44942 7.48560 7.61794 7.70186 7.74125 Beta virt. eigenvalues -- 7.79115 7.79904 7.85360 8.21891 8.24311 Beta virt. eigenvalues -- 8.36889 8.38037 14.96561 15.16079 15.64246 Beta virt. eigenvalues -- 15.69615 16.51279 17.12695 17.57432 18.33179 Beta virt. eigenvalues -- 19.23134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.382098 0.281322 -0.018484 -0.023877 0.020630 -0.004684 2 C 0.281322 6.093180 0.379390 0.510894 -0.157064 -0.130144 3 H -0.018484 0.379390 0.455839 -0.038976 -0.009466 0.008586 4 H -0.023877 0.510894 -0.038976 0.515852 -0.054020 -0.069250 5 C 0.020630 -0.157064 -0.009466 -0.054020 5.711165 0.321981 6 H -0.004684 -0.130144 0.008586 -0.069250 0.321981 0.792657 7 C -0.003355 0.006689 -0.031426 -0.029163 -0.212288 0.013026 8 H 0.012443 -0.013604 -0.016893 -0.006218 -0.116761 0.008442 9 C 0.011963 -0.018773 -0.018596 0.012888 0.090829 -0.099319 10 H 0.018933 0.018071 0.004765 0.000775 -0.038501 -0.075325 11 C -0.014745 0.018886 0.012549 0.000561 -0.017914 0.002297 12 H -0.002379 0.006847 0.002526 0.000117 0.004531 0.000208 13 H -0.003679 0.002383 -0.003264 0.001677 0.009711 0.001450 14 H -0.002926 -0.000516 -0.000147 0.000208 -0.003710 0.000585 15 O -0.004694 0.052828 0.005900 0.036054 -0.127014 -0.134136 16 O 0.001340 -0.028382 -0.004469 -0.004733 -0.071728 0.006350 17 H 0.000516 0.005821 0.000254 -0.001359 0.010777 0.011854 18 O 0.000360 0.016151 0.004373 0.001915 0.037641 -0.021826 19 O -0.000125 -0.000328 -0.000414 0.000617 -0.006831 -0.006913 20 H 0.000171 -0.000215 -0.000123 0.000160 0.001798 -0.002428 7 8 9 10 11 12 1 H -0.003355 0.012443 0.011963 0.018933 -0.014745 -0.002379 2 C 0.006689 -0.013604 -0.018773 0.018071 0.018886 0.006847 3 H -0.031426 -0.016893 -0.018596 0.004765 0.012549 0.002526 4 H -0.029163 -0.006218 0.012888 0.000775 0.000561 0.000117 5 C -0.212288 -0.116761 0.090829 -0.038501 -0.017914 0.004531 6 H 0.013026 0.008442 -0.099319 -0.075325 0.002297 0.000208 7 C 5.938634 0.411857 -0.270166 -0.321174 0.001730 -0.034831 8 H 0.411857 0.644113 -0.163978 0.008303 -0.000342 -0.019674 9 C -0.270166 -0.163978 7.235704 0.227469 -0.247438 0.013303 10 H -0.321174 0.008303 0.227469 0.902103 -0.114160 0.000174 11 C 0.001730 -0.000342 -0.247438 -0.114160 5.931719 0.389970 12 H -0.034831 -0.019674 0.013303 0.000174 0.389970 0.356505 13 H -0.004658 0.001195 -0.015782 -0.013539 0.390776 0.004059 14 H 0.017590 0.000313 -0.042735 -0.053460 0.439808 0.006476 15 O 0.029282 0.024618 0.015341 0.002683 -0.000570 -0.001578 16 O 0.035785 0.000387 -0.003378 0.000178 0.000247 0.000057 17 H 0.000213 -0.017188 -0.007257 -0.002749 0.000064 0.000144 18 O -0.153365 -0.054601 -0.005163 0.101096 0.009816 -0.000677 19 O -0.109129 -0.034856 0.004516 -0.005763 0.004507 0.007659 20 H -0.009977 -0.000926 0.011221 0.000273 0.007375 0.000729 13 14 15 16 17 18 1 H -0.003679 -0.002926 -0.004694 0.001340 0.000516 0.000360 2 C 0.002383 -0.000516 0.052828 -0.028382 0.005821 0.016151 3 H -0.003264 -0.000147 0.005900 -0.004469 0.000254 0.004373 4 H 0.001677 0.000208 0.036054 -0.004733 -0.001359 0.001915 5 C 0.009711 -0.003710 -0.127014 -0.071728 0.010777 0.037641 6 H 0.001450 0.000585 -0.134136 0.006350 0.011854 -0.021826 7 C -0.004658 0.017590 0.029282 0.035785 0.000213 -0.153365 8 H 0.001195 0.000313 0.024618 0.000387 -0.017188 -0.054601 9 C -0.015782 -0.042735 0.015341 -0.003378 -0.007257 -0.005163 10 H -0.013539 -0.053460 0.002683 0.000178 -0.002749 0.101096 11 C 0.390776 0.439808 -0.000570 0.000247 0.000064 0.009816 12 H 0.004059 0.006476 -0.001578 0.000057 0.000144 -0.000677 13 H 0.370153 -0.003668 0.000585 -0.000011 -0.000166 0.001188 14 H -0.003668 0.391029 0.000077 0.000029 0.000072 -0.003311 15 O 0.000585 0.000077 8.780717 -0.199100 0.022239 0.011611 16 O -0.000011 0.000029 -0.199100 8.523866 0.168364 -0.011679 17 H -0.000166 0.000072 0.022239 0.168364 0.537592 0.025699 18 O 0.001188 -0.003311 0.011611 -0.011679 0.025699 8.683154 19 O 0.002059 -0.000620 -0.002083 0.003203 -0.007201 -0.194913 20 H 0.000482 0.000480 0.000676 0.000073 0.000050 0.037378 19 20 1 H -0.000125 0.000171 2 C -0.000328 -0.000215 3 H -0.000414 -0.000123 4 H 0.000617 0.000160 5 C -0.006831 0.001798 6 H -0.006913 -0.002428 7 C -0.109129 -0.009977 8 H -0.034856 -0.000926 9 C 0.004516 0.011221 10 H -0.005763 0.000273 11 C 0.004507 0.007375 12 H 0.007659 0.000729 13 H 0.002059 0.000482 14 H -0.000620 0.000480 15 O -0.002083 0.000676 16 O 0.003203 0.000073 17 H -0.007201 0.000050 18 O -0.194913 0.037378 19 O 8.528033 0.183265 20 H 0.183265 0.576429 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.008302 -0.001951 0.000581 0.002321 0.001212 0.000158 2 C -0.001951 0.027868 0.002132 -0.007161 0.006166 0.000550 3 H 0.000581 0.002132 0.001718 -0.004753 0.003805 0.000324 4 H 0.002321 -0.007161 -0.004753 0.016103 -0.009906 -0.005234 5 C 0.001212 0.006166 0.003805 -0.009906 0.048644 0.008754 6 H 0.000158 0.000550 0.000324 -0.005234 0.008754 0.008987 7 C 0.003541 -0.006479 -0.002946 0.002340 0.010646 0.001034 8 H -0.000702 -0.003818 -0.000216 0.000502 -0.014506 -0.002198 9 C -0.001629 -0.007986 -0.002947 0.008026 -0.004792 -0.012441 10 H -0.000521 -0.002662 0.000162 -0.000074 -0.007242 -0.003061 11 C 0.001393 0.002857 0.000444 -0.001475 0.000248 0.000286 12 H 0.000281 0.000938 0.000197 -0.000180 0.000079 0.000239 13 H 0.001096 0.001314 -0.000083 0.000163 0.001410 -0.000077 14 H 0.000039 -0.000570 -0.000075 -0.000009 -0.000950 -0.000142 15 O -0.000204 -0.001671 -0.000551 0.001346 -0.009191 -0.003079 16 O 0.000026 -0.000117 -0.000107 0.000249 -0.001415 -0.001233 17 H 0.000027 -0.000024 -0.000027 0.000034 0.000015 0.000323 18 O -0.000066 -0.000147 0.000321 -0.000298 -0.009419 -0.001899 19 O -0.000032 -0.000249 -0.000012 0.000024 0.000082 0.000050 20 H 0.000047 0.000032 -0.000010 0.000044 -0.000456 -0.000205 7 8 9 10 11 12 1 H 0.003541 -0.000702 -0.001629 -0.000521 0.001393 0.000281 2 C -0.006479 -0.003818 -0.007986 -0.002662 0.002857 0.000938 3 H -0.002946 -0.000216 -0.002947 0.000162 0.000444 0.000197 4 H 0.002340 0.000502 0.008026 -0.000074 -0.001475 -0.000180 5 C 0.010646 -0.014506 -0.004792 -0.007242 0.000248 0.000079 6 H 0.001034 -0.002198 -0.012441 -0.003061 0.000286 0.000239 7 C -0.055031 0.016724 -0.031690 -0.001261 0.013028 0.000086 8 H 0.016724 0.027628 -0.048555 0.005500 0.003447 -0.001227 9 C -0.031690 -0.048555 1.367160 -0.057546 -0.093933 0.001558 10 H -0.001261 0.005500 -0.057546 -0.028706 -0.008208 -0.000198 11 C 0.013028 0.003447 -0.093933 -0.008208 -0.007145 0.005189 12 H 0.000086 -0.001227 0.001558 -0.000198 0.005189 0.008129 13 H -0.006991 -0.000586 -0.015409 -0.000865 0.024562 0.000293 14 H 0.004324 0.000256 0.006805 -0.003337 0.002948 0.000034 15 O 0.003668 0.002923 -0.000297 0.000380 0.000099 -0.000136 16 O 0.001868 0.000195 0.000082 -0.000069 -0.000069 -0.000029 17 H 0.001136 -0.000231 -0.000026 -0.000035 -0.000015 -0.000006 18 O -0.006487 0.008024 -0.036751 0.008425 0.001097 -0.000239 19 O 0.006714 -0.002843 -0.005813 -0.001581 0.001611 -0.000365 20 H -0.002343 -0.000250 0.011159 -0.000283 -0.001050 -0.000103 13 14 15 16 17 18 1 H 0.001096 0.000039 -0.000204 0.000026 0.000027 -0.000066 2 C 0.001314 -0.000570 -0.001671 -0.000117 -0.000024 -0.000147 3 H -0.000083 -0.000075 -0.000551 -0.000107 -0.000027 0.000321 4 H 0.000163 -0.000009 0.001346 0.000249 0.000034 -0.000298 5 C 0.001410 -0.000950 -0.009191 -0.001415 0.000015 -0.009419 6 H -0.000077 -0.000142 -0.003079 -0.001233 0.000323 -0.001899 7 C -0.006991 0.004324 0.003668 0.001868 0.001136 -0.006487 8 H -0.000586 0.000256 0.002923 0.000195 -0.000231 0.008024 9 C -0.015409 0.006805 -0.000297 0.000082 -0.000026 -0.036751 10 H -0.000865 -0.003337 0.000380 -0.000069 -0.000035 0.008425 11 C 0.024562 0.002948 0.000099 -0.000069 -0.000015 0.001097 12 H 0.000293 0.000034 -0.000136 -0.000029 -0.000006 -0.000239 13 H 0.041267 -0.003617 0.000085 0.000008 0.000002 0.000184 14 H -0.003617 0.010516 0.000046 0.000002 -0.000002 -0.000190 15 O 0.000085 0.000046 0.016957 0.000877 -0.000368 0.000385 16 O 0.000008 0.000002 0.000877 -0.000041 0.000028 -0.000805 17 H 0.000002 -0.000002 -0.000368 0.000028 0.000014 -0.000467 18 O 0.000184 -0.000190 0.000385 -0.000805 -0.000467 0.061967 19 O 0.000035 0.000175 -0.000280 0.000023 0.000195 0.002267 20 H -0.000093 -0.000039 0.000088 0.000012 -0.000054 -0.001318 19 20 1 H -0.000032 0.000047 2 C -0.000249 0.000032 3 H -0.000012 -0.000010 4 H 0.000024 0.000044 5 C 0.000082 -0.000456 6 H 0.000050 -0.000205 7 C 0.006714 -0.002343 8 H -0.002843 -0.000250 9 C -0.005813 0.011159 10 H -0.001581 -0.000283 11 C 0.001611 -0.001050 12 H -0.000365 -0.000103 13 H 0.000035 -0.000093 14 H 0.000175 -0.000039 15 O -0.000280 0.000088 16 O 0.000023 0.000012 17 H 0.000195 -0.000054 18 O 0.002267 -0.001318 19 O -0.001161 0.005192 20 H 0.005192 -0.005244 Mulliken charges and spin densities: 1 2 1 H 0.349173 -0.002685 2 C -1.043435 0.009021 3 H 0.268077 -0.002043 4 H 0.145880 0.002064 5 C 0.606235 0.023182 6 H 0.376591 -0.008866 7 C 0.724726 -0.048121 8 H 0.333371 -0.009933 9 C -0.730648 1.074974 10 H 0.339848 -0.101182 11 C -0.815133 -0.054686 12 H 0.265834 0.014540 13 H 0.259049 0.042698 14 H 0.254425 0.016214 15 O -0.513435 0.011082 16 O -0.416398 -0.000515 17 H 0.252260 0.000518 18 O -0.484848 0.024583 19 O -0.364681 0.004031 20 H 0.193110 0.005124 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.280305 0.006357 5 C 0.982826 0.014317 7 C 1.058096 -0.058054 9 C -0.390800 0.973791 11 C -0.035826 0.018765 15 O -0.513435 0.011082 16 O -0.164138 0.000004 18 O -0.484848 0.024583 19 O -0.171570 0.009155 Electronic spatial extent (au): = 1403.2725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1884 Y= -1.1366 Z= 1.1431 Tot= 4.4879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1168 YY= -52.1516 ZZ= -54.6168 XY= 1.0695 XZ= 0.8436 YZ= 1.7877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8218 YY= 3.1434 ZZ= 0.6783 XY= 1.0695 XZ= 0.8436 YZ= 1.7877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.6079 YYY= 15.6029 ZZZ= -0.3861 XYY= -2.8647 XXY= 10.8373 XXZ= 3.5823 XZZ= -1.1368 YZZ= 3.9519 YYZ= 6.3578 XYZ= 5.3484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1031.0269 YYYY= -643.9830 ZZZZ= -118.9547 XXXY= 15.7650 XXXZ= 7.6960 YYYX= 23.9348 YYYZ= 19.1624 ZZZX= 0.8946 ZZZY= 0.4800 XXYY= -241.6246 XXZZ= -184.6687 YYZZ= -132.2990 XXYZ= -0.1814 YYXZ= 7.7366 ZZXY= 2.7463 N-N= 5.036685600538D+02 E-N=-2.174480435371D+03 KE= 4.949979675450D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00079 3.51638 1.25473 1.17294 2 C(13) 0.00194 2.17548 0.77626 0.72566 3 H(1) 0.00028 1.23128 0.43935 0.41071 4 H(1) 0.00003 0.13983 0.04990 0.04664 5 C(13) 0.04067 45.72513 16.31586 15.25226 6 H(1) -0.00033 -1.49017 -0.53173 -0.49707 7 C(13) -0.02477 -27.84906 -9.93724 -9.28945 8 H(1) 0.00143 6.41419 2.28874 2.13954 9 C(13) 0.03334 37.47927 13.37354 12.50174 10 H(1) -0.01287 -57.51104 -20.52137 -19.18362 11 C(13) -0.02744 -30.85263 -11.00899 -10.29133 12 H(1) 0.01260 56.30511 20.09106 18.78136 13 H(1) 0.03036 135.68547 48.41595 45.25980 14 H(1) 0.00404 18.07308 6.44893 6.02853 15 O(17) 0.00179 -1.08514 -0.38721 -0.36196 16 O(17) 0.00107 -0.64931 -0.23169 -0.21659 17 H(1) 0.00015 0.66326 0.23667 0.22124 18 O(17) 0.04924 -29.85201 -10.65194 -9.95756 19 O(17) 0.00096 -0.58093 -0.20729 -0.19378 20 H(1) -0.00023 -1.01058 -0.36060 -0.33709 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000223 0.008473 -0.008250 2 Atom 0.006973 -0.002591 -0.004383 3 Atom 0.000306 -0.000179 -0.000127 4 Atom 0.001795 0.000722 -0.002517 5 Atom 0.026214 -0.005278 -0.020936 6 Atom 0.008289 -0.006350 -0.001939 7 Atom 0.017951 -0.010608 -0.007343 8 Atom -0.001120 -0.006666 0.007786 9 Atom -0.339420 0.874791 -0.535370 10 Atom -0.063901 -0.007376 0.071277 11 Atom 0.000409 0.010972 -0.011382 12 Atom 0.001397 -0.009660 0.008264 13 Atom -0.002431 0.006633 -0.004202 14 Atom 0.014023 -0.005752 -0.008271 15 Atom 0.049160 -0.016957 -0.032203 16 Atom 0.002589 -0.000922 -0.001667 17 Atom 0.003569 -0.000854 -0.002715 18 Atom 0.048634 0.042573 -0.091206 19 Atom 0.014299 -0.000941 -0.013358 20 Atom -0.006948 0.013903 -0.006955 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009197 0.002210 0.001365 2 Atom 0.006008 0.008250 0.001399 3 Atom 0.003389 0.003252 0.003669 4 Atom 0.003446 0.000530 0.000190 5 Atom 0.028840 -0.013607 -0.009715 6 Atom 0.001789 -0.005636 -0.001207 7 Atom -0.010739 0.004661 0.000916 8 Atom -0.002011 0.013500 -0.004359 9 Atom 0.554404 -0.051045 -0.134983 10 Atom 0.025063 0.000227 0.003548 11 Atom 0.000962 -0.010282 0.003962 12 Atom -0.001446 -0.011517 0.001466 13 Atom -0.007470 -0.005782 0.009736 14 Atom -0.007209 -0.001589 -0.000749 15 Atom 0.030347 0.008768 0.006744 16 Atom -0.002042 0.001042 -0.001006 17 Atom -0.002120 0.000899 -0.000077 18 Atom -0.121252 0.002524 -0.004185 19 Atom -0.006229 0.011419 -0.002665 20 Atom -0.002196 0.001982 -0.002263 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0089 -4.766 -1.701 -1.590 -0.3581 0.1165 0.9264 1 H(1) Bbb -0.0056 -2.991 -1.067 -0.998 0.7638 -0.5341 0.3624 Bcc 0.0145 7.757 2.768 2.587 0.5370 0.8373 0.1022 Baa -0.0092 -1.237 -0.441 -0.413 -0.5195 0.3023 0.7992 2 C(13) Bbb -0.0043 -0.580 -0.207 -0.193 -0.1538 0.8870 -0.4355 Bcc 0.0135 1.816 0.648 0.606 0.8405 0.3491 0.4143 Baa -0.0038 -2.045 -0.730 -0.682 -0.0991 0.7493 -0.6548 3 H(1) Bbb -0.0030 -1.622 -0.579 -0.541 0.8074 -0.3241 -0.4930 Bcc 0.0069 3.667 1.309 1.223 0.5817 0.5775 0.5728 Baa -0.0027 -1.414 -0.505 -0.472 -0.3281 0.2847 0.9007 4 H(1) Bbb -0.0021 -1.139 -0.406 -0.380 -0.5625 0.7072 -0.4284 Bcc 0.0048 2.552 0.911 0.851 0.7589 0.6472 0.0719 Baa -0.0256 -3.433 -1.225 -1.145 -0.0156 0.4494 0.8932 5 C(13) Bbb -0.0218 -2.926 -1.044 -0.976 -0.5530 0.7404 -0.3821 Bcc 0.0474 6.359 2.269 2.121 0.8330 0.4999 -0.2370 Baa -0.0067 -3.560 -1.270 -1.188 -0.0417 0.9789 0.2000 6 H(1) Bbb -0.0044 -2.333 -0.832 -0.778 0.4204 -0.1643 0.8923 Bcc 0.0110 5.893 2.103 1.966 0.9064 0.1213 -0.4047 Baa -0.0150 -2.008 -0.717 -0.670 0.3343 0.8895 -0.3114 7 C(13) Bbb -0.0072 -0.960 -0.343 -0.320 -0.0291 0.3400 0.9400 Bcc 0.0221 2.968 1.059 0.990 0.9420 -0.3052 0.1395 Baa -0.0111 -5.930 -2.116 -1.978 0.7617 -0.2438 -0.6003 8 H(1) Bbb -0.0073 -3.905 -1.393 -1.303 0.3058 0.9521 0.0014 Bcc 0.0184 9.835 3.510 3.281 0.5712 -0.1847 0.7998 Baa -0.5547 -74.435 -26.560 -24.829 0.9111 -0.3704 -0.1808 9 C(13) Bbb -0.5479 -73.517 -26.233 -24.523 0.2004 0.0148 0.9796 Bcc 1.1026 147.952 52.793 49.352 0.3602 0.9287 -0.0878 Baa -0.0734 -39.174 -13.978 -13.067 0.9348 -0.3551 0.0072 10 H(1) Bbb 0.0020 1.051 0.375 0.351 0.3550 0.9336 -0.0490 Bcc 0.0715 38.123 13.603 12.716 0.0106 0.0483 0.9988 Baa -0.0179 -2.398 -0.856 -0.800 0.4912 -0.1346 0.8606 11 C(13) Bbb 0.0061 0.822 0.293 0.274 0.8635 0.2052 -0.4607 Bcc 0.0117 1.576 0.562 0.526 -0.1145 0.9694 0.2170 Baa -0.0098 -5.254 -1.875 -1.752 0.1300 0.9915 0.0024 12 H(1) Bbb -0.0072 -3.819 -1.363 -1.274 0.7920 -0.1053 0.6014 Bcc 0.0170 9.072 3.237 3.026 -0.5966 0.0763 0.7989 Baa -0.0103 -5.489 -1.958 -1.831 0.2863 -0.3798 0.8797 13 H(1) Bbb -0.0066 -3.534 -1.261 -1.179 0.8528 0.5196 -0.0532 Bcc 0.0169 9.022 3.219 3.009 -0.4369 0.7654 0.4726 Baa -0.0094 -5.031 -1.795 -1.678 0.2430 0.6273 0.7399 14 H(1) Bbb -0.0070 -3.740 -1.335 -1.248 0.1946 0.7158 -0.6707 Bcc 0.0164 8.771 3.130 2.926 0.9503 -0.3070 -0.0518 Baa -0.0349 2.528 0.902 0.843 0.0706 -0.4526 0.8889 15 O(17) Bbb -0.0272 1.971 0.703 0.657 -0.3743 0.8140 0.4441 Bcc 0.0622 -4.499 -1.605 -1.501 0.9246 0.3641 0.1119 Baa -0.0024 0.174 0.062 0.058 0.1168 0.6627 0.7397 16 O(17) Bbb -0.0015 0.106 0.038 0.035 -0.4730 -0.6178 0.6282 Bcc 0.0039 -0.280 -0.100 -0.093 0.8733 -0.4232 0.2413 Baa -0.0029 -1.535 -0.548 -0.512 -0.1879 -0.1602 0.9690 17 H(1) Bbb -0.0016 -0.879 -0.314 -0.293 0.3354 0.9168 0.2166 Bcc 0.0045 2.414 0.861 0.805 0.9232 -0.3657 0.1185 Baa -0.0914 6.613 2.360 2.206 0.0416 0.0688 0.9968 18 O(17) Bbb -0.0756 5.470 1.952 1.824 0.6972 0.7126 -0.0783 Bcc 0.1670 -12.082 -4.311 -4.030 0.7157 -0.6982 0.0183 Baa -0.0175 1.264 0.451 0.422 -0.3336 0.0262 0.9424 19 O(17) Bbb -0.0031 0.221 0.079 0.074 0.2917 0.9534 0.0767 Bcc 0.0205 -1.486 -0.530 -0.496 0.8965 -0.3004 0.3257 Baa -0.0089 -4.767 -1.701 -1.590 -0.7050 0.0025 0.7092 20 H(1) Bbb -0.0055 -2.925 -1.044 -0.976 0.7002 0.1605 0.6956 Bcc 0.0144 7.692 2.745 2.566 -0.1121 0.9870 -0.1149 --------------------------------------------------------------------------------- 1\1\GINC-NODE225\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.30689786 14,-2.6255434442,0.4161765647\C,-0.5519306088,-2.2362389511,-0.1286329 46\H,-0.3563392329,-2.3276818036,-1.1975058079\H,-1.4241204884,-2.8379 989974,0.1161286464\C,-0.8087639579,-0.7890433936,0.2485232626\H,-1.01 23979579,-0.6995091902,1.3185863587\C,0.3933994889,0.1003618764,-0.122 9715012\H,0.5183934648,0.0618220728,-1.2091825291\C,1.6480128717,-0.28 5038208,0.5706508305\H,1.6488076113,-0.2368296635,1.6535769095\C,2.805 7121012,-0.8656464563,-0.1499296522\H,2.9924357491,-0.3336051288,-1.08 60258268\H,2.6312532965,-1.9153983749,-0.4219543762\H,3.7125805832,-0. 8390466473,0.4523370389\O,-1.9684837068,-0.3948920746,-0.4640902244\O, -2.6222719019,0.659674514,0.228884346\H,-2.0387888491,1.4093753327,0.0 453798449\O,-0.0063965354,1.4360210707,0.2245045349\O,0.9065745959,2.3 455891402,-0.3734154137\H,1.5333376151,2.4976403267,0.3425219405\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-497.837194\S2=0.754842\S2-1=0.\S2A= 0.750018\RMSD=6.868e-09\RMSF=5.022e-06\Dipole=1.6435166,-0.4572593,0.4 553693\Quadrupole=-2.8371415,2.3232823,0.5138591,0.8181356,0.623045,1. 3319417\PG=C01 [X(C5H11O4)]\\@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 4 days 0 hours 4 minutes 5.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 10:31:16 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.3068978614,-2.6255434442,0.4161765647 C,0,-0.5519306088,-2.2362389511,-0.128632946 H,0,-0.3563392329,-2.3276818036,-1.1975058079 H,0,-1.4241204884,-2.8379989974,0.1161286464 C,0,-0.8087639579,-0.7890433936,0.2485232626 H,0,-1.0123979579,-0.6995091902,1.3185863587 C,0,0.3933994889,0.1003618764,-0.1229715012 H,0,0.5183934648,0.0618220728,-1.2091825291 C,0,1.6480128717,-0.285038208,0.5706508305 H,0,1.6488076113,-0.2368296635,1.6535769095 C,0,2.8057121012,-0.8656464563,-0.1499296522 H,0,2.9924357491,-0.3336051288,-1.0860258268 H,0,2.6312532965,-1.9153983749,-0.4219543762 H,0,3.7125805832,-0.8390466473,0.4523370389 O,0,-1.9684837068,-0.3948920746,-0.4640902244 O,0,-2.6222719019,0.659674514,0.228884346 H,0,-2.0387888491,1.4093753327,0.0453798449 O,0,-0.0063965354,1.4360210707,0.2245045349 O,0,0.9065745959,2.3455891402,-0.3734154137 H,0,1.5333376151,2.4976403267,0.3425219405 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5174 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5409 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4171 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4845 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4369 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.084 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4821 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0928 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0984 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4212 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9676 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4207 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9636 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5989 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7883 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4918 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5452 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7299 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6354 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.6716 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.0095 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 106.1884 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.5195 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.4866 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 110.8981 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.9489 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.3827 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 105.1397 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.9893 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 107.7359 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 111.315 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 117.1202 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 122.3236 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 120.1694 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.0519 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.7619 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.8415 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.2783 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.6369 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.0133 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.735 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.8329 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 108.334 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.9068 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -60.0788 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 61.7548 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -177.6226 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 179.5569 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -58.6094 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 62.0131 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 59.8149 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -178.3514 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -57.7289 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 62.4918 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -60.8937 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 177.2868 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -175.0043 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 61.6102 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -60.2093 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -55.304 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) -178.6895 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 59.491 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 154.0212 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 35.0319 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -85.2844 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -61.043 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 111.8211 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 177.2561 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) -9.8798 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 57.2606 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -129.8753 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -166.3044 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -51.3615 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 70.541 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 43.2622 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -75.2307 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) 164.808 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -144.0854 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 97.4217 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) -22.5396 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 74.1331 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -94.9707 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 0.306898 -2.625543 0.416177 2 6 0 -0.551931 -2.236239 -0.128633 3 1 0 -0.356339 -2.327682 -1.197506 4 1 0 -1.424120 -2.837999 0.116129 5 6 0 -0.808764 -0.789043 0.248523 6 1 0 -1.012398 -0.699509 1.318586 7 6 0 0.393399 0.100362 -0.122972 8 1 0 0.518393 0.061822 -1.209183 9 6 0 1.648013 -0.285038 0.570651 10 1 0 1.648808 -0.236830 1.653577 11 6 0 2.805712 -0.865646 -0.149930 12 1 0 2.992436 -0.333605 -1.086026 13 1 0 2.631253 -1.915398 -0.421954 14 1 0 3.712581 -0.839047 0.452337 15 8 0 -1.968484 -0.394892 -0.464090 16 8 0 -2.622272 0.659675 0.228884 17 1 0 -2.038789 1.409375 0.045380 18 8 0 -0.006397 1.436021 0.224505 19 8 0 0.906575 2.345589 -0.373415 20 1 0 1.533338 2.497640 0.342522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089019 0.000000 3 H 1.769908 1.090462 0.000000 4 H 1.769630 1.087538 1.768111 0.000000 5 C 2.155352 1.517427 2.159420 2.143458 0.000000 6 H 2.502897 2.160558 3.067911 2.487681 1.092940 7 C 2.780058 2.520592 2.759009 3.463309 1.540859 8 H 3.147770 2.755769 2.544607 3.733467 2.147143 9 C 2.701928 3.022571 3.363956 4.020224 2.528545 10 H 3.006299 3.466577 4.064597 4.309607 2.884228 11 C 3.108341 3.626671 3.637792 4.674660 3.637179 12 H 3.836888 4.135112 3.899111 5.217579 4.054327 13 H 2.570875 3.212730 3.114027 4.193660 3.681295 14 H 3.845979 4.525011 4.636176 5.522187 4.526212 15 O 3.305758 2.347278 2.621561 2.569388 1.417083 16 O 4.405425 3.577771 4.011650 3.698919 2.321202 17 H 4.681913 3.941006 4.282639 4.292204 2.527306 18 O 4.078137 3.729317 4.038568 4.504324 2.365435 19 O 5.069046 4.814593 4.910554 5.704505 3.626998 20 H 5.268452 5.194222 5.406135 6.104659 4.036900 6 7 8 9 10 6 H 0.000000 7 C 2.166599 0.000000 8 H 3.051649 1.094058 0.000000 9 C 2.794455 1.484486 2.136389 0.000000 10 H 2.721820 2.201334 3.092316 1.083999 0.000000 11 C 4.094155 2.598683 2.685897 1.482096 2.233042 12 H 4.685588 2.805493 2.508469 2.134106 3.052888 13 H 4.217115 3.026660 2.998884 2.147115 2.844402 14 H 4.805755 3.497203 3.711475 2.140879 2.462682 15 O 2.045685 2.437238 2.635964 3.763217 4.194555 16 O 2.372030 3.087217 3.505602 4.386869 4.590816 17 H 2.668694 2.767200 3.151033 4.091388 4.346798 18 O 2.601835 1.436858 2.054090 2.412246 2.753249 19 O 3.977179 2.316704 2.462678 2.891573 3.365783 20 H 4.201813 2.695012 3.061227 2.794368 3.034720 11 12 13 14 15 11 C 0.000000 12 H 1.092799 0.000000 13 H 1.098368 1.753144 0.000000 14 H 1.088964 1.772185 1.758462 0.000000 15 O 4.807624 5.000128 4.844718 5.771621 0.000000 16 O 5.650939 5.851541 5.886775 6.513559 1.421184 17 H 5.355657 5.443462 5.751679 6.188640 1.876135 18 O 3.653194 3.720492 4.313597 4.365619 2.770594 19 O 3.737473 3.469397 4.597052 4.324054 3.972961 20 H 3.629483 3.490797 4.611372 3.986808 4.613038 16 17 18 19 20 16 O 0.000000 17 H 0.967563 0.000000 18 O 2.728651 2.040445 0.000000 19 O 3.956998 3.118822 1.420682 0.000000 20 H 4.545341 3.746025 1.873965 0.963596 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 0.324677 -2.623986 0.421421 2 6 0 -0.538460 -2.240506 -0.120704 3 1 0 -0.346524 -2.332727 -1.190173 4 1 0 -1.406268 -2.846755 0.128514 5 6 0 -0.802009 -0.794122 0.254932 6 1 0 -1.001971 -0.703853 1.325625 7 6 0 0.393643 0.101409 -0.122809 8 1 0 0.514616 0.061661 -1.209432 9 6 0 1.653113 -0.275667 0.566572 10 1 0 1.657859 -0.225544 1.649402 11 6 0 2.811262 -0.850990 -0.157517 12 1 0 2.991318 -0.319554 -1.095261 13 1 0 2.641689 -1.902190 -0.427028 14 1 0 3.720307 -0.818201 0.441152 15 8 0 -1.966712 -0.407792 -0.453827 16 8 0 -2.623751 0.644282 0.239860 17 1 0 -2.045242 1.396945 0.052770 18 8 0 -0.012350 1.435397 0.223900 19 8 0 0.893119 2.349057 -0.379169 20 1 0 1.521798 2.505912 0.334047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9198291 1.2966581 0.8295790 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 503.6802182529 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 = 503.6685600538 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p092.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 = 0.7548 S= 0.5024 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) = -497.837194038 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.91211368D+02 **** Warning!!: The largest beta MO coefficient is 0.90369504D+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= 6.42D+01 9.95D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.13D+00 2.22D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.83D-01 6.82D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.05D-03 1.00D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-04 9.12D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-06 1.16D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-08 1.08D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-10 8.59D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-12 9.94D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.50D-14 9.17D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-14 1.04D-08. 2 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.66D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 485 with 63 vectors. Isotropic polarizability for W= 0.000000 84.69 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 -- -19.32928 -19.32202 -19.30792 -19.29494 -10.35348 Alpha occ. eigenvalues -- -10.35270 -10.31449 -10.29752 -10.28951 -1.25275 Alpha occ. eigenvalues -- -1.22884 -1.03596 -1.00895 -0.90707 -0.85574 Alpha occ. eigenvalues -- -0.79471 -0.72386 -0.68581 -0.65126 -0.63025 Alpha occ. eigenvalues -- -0.59292 -0.58035 -0.54661 -0.53590 -0.52387 Alpha occ. eigenvalues -- -0.52124 -0.51201 -0.49343 -0.47929 -0.46546 Alpha occ. eigenvalues -- -0.45600 -0.44222 -0.39847 -0.38948 -0.37458 Alpha occ. eigenvalues -- -0.35471 -0.29663 Alpha virt. eigenvalues -- 0.02328 0.03327 0.03549 0.04163 0.05297 Alpha virt. eigenvalues -- 0.05481 0.05699 0.05964 0.06355 0.07815 Alpha virt. eigenvalues -- 0.08388 0.09307 0.10126 0.10692 0.10997 Alpha virt. eigenvalues -- 0.11314 0.11500 0.11820 0.12115 0.12714 Alpha virt. eigenvalues -- 0.13329 0.13678 0.14381 0.14702 0.14957 Alpha virt. eigenvalues -- 0.15330 0.15656 0.15917 0.16185 0.17132 Alpha virt. eigenvalues -- 0.17906 0.18409 0.18750 0.19728 0.21002 Alpha virt. eigenvalues -- 0.21214 0.21766 0.22364 0.22698 0.23108 Alpha virt. eigenvalues -- 0.23465 0.23669 0.24352 0.24888 0.25300 Alpha virt. eigenvalues -- 0.25845 0.26225 0.26688 0.26822 0.27737 Alpha virt. eigenvalues -- 0.28379 0.28702 0.29583 0.30098 0.30546 Alpha virt. eigenvalues -- 0.30628 0.31532 0.31740 0.32296 0.33020 Alpha virt. eigenvalues -- 0.33579 0.33988 0.34291 0.34778 0.35566 Alpha virt. eigenvalues -- 0.36082 0.36110 0.37181 0.37717 0.38039 Alpha virt. eigenvalues -- 0.38657 0.38801 0.39376 0.40091 0.40305 Alpha virt. eigenvalues -- 0.40900 0.41115 0.41772 0.42125 0.42584 Alpha virt. eigenvalues -- 0.42810 0.43346 0.43711 0.44134 0.45055 Alpha virt. eigenvalues -- 0.45503 0.45768 0.45955 0.46126 0.47345 Alpha virt. eigenvalues -- 0.47666 0.48006 0.48304 0.49105 0.50133 Alpha virt. eigenvalues -- 0.50418 0.51026 0.51739 0.52009 0.52174 Alpha virt. eigenvalues -- 0.52549 0.53681 0.53850 0.54657 0.55173 Alpha virt. eigenvalues -- 0.55988 0.56347 0.57173 0.57358 0.58134 Alpha virt. eigenvalues -- 0.58644 0.59886 0.60356 0.60677 0.61158 Alpha virt. eigenvalues -- 0.61711 0.62319 0.62678 0.63755 0.64240 Alpha virt. eigenvalues -- 0.65234 0.65911 0.66836 0.68164 0.69051 Alpha virt. eigenvalues -- 0.69557 0.70500 0.72066 0.72566 0.72891 Alpha virt. eigenvalues -- 0.74021 0.74515 0.74652 0.75369 0.75899 Alpha virt. eigenvalues -- 0.76359 0.77766 0.78342 0.78739 0.79843 Alpha virt. eigenvalues -- 0.80518 0.80782 0.81684 0.81895 0.82559 Alpha virt. eigenvalues -- 0.83503 0.83842 0.84583 0.85394 0.85861 Alpha virt. eigenvalues -- 0.86809 0.87169 0.87666 0.88171 0.89343 Alpha virt. eigenvalues -- 0.89846 0.90157 0.90698 0.90979 0.91844 Alpha virt. eigenvalues -- 0.92816 0.93368 0.94647 0.94784 0.95779 Alpha virt. eigenvalues -- 0.96255 0.96341 0.96963 0.97993 0.98138 Alpha virt. eigenvalues -- 0.98858 0.99617 1.00307 1.00963 1.01485 Alpha virt. eigenvalues -- 1.01570 1.02116 1.02638 1.02908 1.04260 Alpha virt. eigenvalues -- 1.04712 1.06062 1.06543 1.07053 1.07986 Alpha virt. eigenvalues -- 1.08614 1.08853 1.09777 1.10354 1.10816 Alpha virt. eigenvalues -- 1.11597 1.12050 1.13521 1.13872 1.14458 Alpha virt. eigenvalues -- 1.14817 1.15512 1.16208 1.17467 1.18271 Alpha virt. eigenvalues -- 1.19024 1.19334 1.20037 1.21345 1.22209 Alpha virt. eigenvalues -- 1.22716 1.23122 1.24013 1.24351 1.25602 Alpha virt. eigenvalues -- 1.26103 1.26451 1.26892 1.28030 1.28815 Alpha virt. eigenvalues -- 1.29107 1.30033 1.31725 1.32074 1.33969 Alpha virt. eigenvalues -- 1.35399 1.35831 1.36055 1.37163 1.37571 Alpha virt. eigenvalues -- 1.37750 1.38104 1.40358 1.40528 1.41349 Alpha virt. eigenvalues -- 1.42145 1.42740 1.44162 1.44286 1.45180 Alpha virt. eigenvalues -- 1.45740 1.46933 1.47426 1.48174 1.48683 Alpha virt. eigenvalues -- 1.48992 1.50245 1.50823 1.51619 1.52417 Alpha virt. eigenvalues -- 1.52987 1.54726 1.55529 1.56017 1.56452 Alpha virt. eigenvalues -- 1.56710 1.57624 1.58368 1.58633 1.59524 Alpha virt. eigenvalues -- 1.60717 1.61471 1.61646 1.62453 1.63331 Alpha virt. eigenvalues -- 1.64225 1.65157 1.66415 1.67312 1.67774 Alpha virt. eigenvalues -- 1.68051 1.68598 1.69273 1.70677 1.71853 Alpha virt. eigenvalues -- 1.72528 1.73396 1.73606 1.75087 1.75404 Alpha virt. eigenvalues -- 1.76571 1.77137 1.78701 1.79008 1.79465 Alpha virt. eigenvalues -- 1.80357 1.81963 1.83131 1.83825 1.84511 Alpha virt. eigenvalues -- 1.85367 1.85863 1.87456 1.88074 1.89162 Alpha virt. eigenvalues -- 1.89610 1.90231 1.92514 1.93644 1.93712 Alpha virt. eigenvalues -- 1.94558 1.96035 1.97629 1.98407 1.99149 Alpha virt. eigenvalues -- 1.99798 2.00704 2.02482 2.03631 2.05287 Alpha virt. eigenvalues -- 2.06483 2.07318 2.08133 2.08299 2.09381 Alpha virt. eigenvalues -- 2.10090 2.11258 2.12232 2.13266 2.14511 Alpha virt. eigenvalues -- 2.16052 2.16625 2.18378 2.18877 2.19111 Alpha virt. eigenvalues -- 2.22452 2.23146 2.23229 2.24736 2.25907 Alpha virt. eigenvalues -- 2.26089 2.27243 2.28566 2.29702 2.31632 Alpha virt. eigenvalues -- 2.32247 2.32612 2.34385 2.35923 2.37189 Alpha virt. eigenvalues -- 2.39173 2.39750 2.41807 2.42945 2.43631 Alpha virt. eigenvalues -- 2.45444 2.46666 2.50501 2.50611 2.50719 Alpha virt. eigenvalues -- 2.52975 2.53447 2.56118 2.56626 2.58539 Alpha virt. eigenvalues -- 2.59181 2.61707 2.62894 2.65505 2.66252 Alpha virt. eigenvalues -- 2.68885 2.70046 2.71172 2.71901 2.74693 Alpha virt. eigenvalues -- 2.76408 2.77564 2.80786 2.81489 2.83751 Alpha virt. eigenvalues -- 2.85339 2.85913 2.87233 2.87644 2.91787 Alpha virt. eigenvalues -- 2.94226 2.95095 2.97894 3.00201 3.02682 Alpha virt. eigenvalues -- 3.04080 3.05010 3.05910 3.07967 3.08290 Alpha virt. eigenvalues -- 3.13389 3.14426 3.16376 3.17528 3.18605 Alpha virt. eigenvalues -- 3.19184 3.20112 3.23279 3.23524 3.26982 Alpha virt. eigenvalues -- 3.28386 3.29186 3.30443 3.31455 3.32127 Alpha virt. eigenvalues -- 3.33175 3.34199 3.36384 3.39263 3.39908 Alpha virt. eigenvalues -- 3.41082 3.43714 3.44277 3.45301 3.45997 Alpha virt. eigenvalues -- 3.47036 3.47542 3.50536 3.51232 3.52104 Alpha virt. eigenvalues -- 3.52830 3.54506 3.56019 3.57445 3.58389 Alpha virt. eigenvalues -- 3.59047 3.61660 3.62489 3.64792 3.65562 Alpha virt. eigenvalues -- 3.67955 3.68229 3.69157 3.71236 3.73580 Alpha virt. eigenvalues -- 3.74389 3.75173 3.76366 3.76852 3.78735 Alpha virt. eigenvalues -- 3.80116 3.80876 3.82247 3.84841 3.85209 Alpha virt. eigenvalues -- 3.87145 3.88641 3.89463 3.90561 3.92670 Alpha virt. eigenvalues -- 3.93160 3.94751 3.95544 3.97163 3.98228 Alpha virt. eigenvalues -- 3.99369 4.02636 4.03817 4.04208 4.05363 Alpha virt. eigenvalues -- 4.06588 4.08039 4.08536 4.09813 4.10351 Alpha virt. eigenvalues -- 4.13210 4.13370 4.15329 4.16214 4.17112 Alpha virt. eigenvalues -- 4.18923 4.19455 4.21180 4.23617 4.24705 Alpha virt. eigenvalues -- 4.25933 4.26397 4.29138 4.30331 4.30507 Alpha virt. eigenvalues -- 4.32286 4.33015 4.35853 4.35980 4.37808 Alpha virt. eigenvalues -- 4.39774 4.40598 4.42936 4.45308 4.46591 Alpha virt. eigenvalues -- 4.47365 4.49263 4.49790 4.51483 4.54300 Alpha virt. eigenvalues -- 4.55305 4.56673 4.57448 4.60597 4.62089 Alpha virt. eigenvalues -- 4.62361 4.64043 4.64549 4.66343 4.68298 Alpha virt. eigenvalues -- 4.69927 4.72397 4.73243 4.73639 4.75416 Alpha virt. eigenvalues -- 4.77927 4.80520 4.81468 4.83065 4.84806 Alpha virt. eigenvalues -- 4.86962 4.89183 4.89334 4.90535 4.92851 Alpha virt. eigenvalues -- 4.93784 4.95737 4.98128 4.98742 5.01477 Alpha virt. eigenvalues -- 5.01648 5.03268 5.03659 5.07673 5.09238 Alpha virt. eigenvalues -- 5.11048 5.12838 5.13626 5.14228 5.15790 Alpha virt. eigenvalues -- 5.17145 5.18442 5.20348 5.21015 5.22280 Alpha virt. eigenvalues -- 5.23781 5.24822 5.26226 5.27488 5.27707 Alpha virt. eigenvalues -- 5.28830 5.32489 5.34976 5.35383 5.40783 Alpha virt. eigenvalues -- 5.42127 5.45038 5.49559 5.51734 5.52663 Alpha virt. eigenvalues -- 5.55858 5.59061 5.60222 5.65259 5.67451 Alpha virt. eigenvalues -- 5.69107 5.73042 5.75906 5.83123 5.86011 Alpha virt. eigenvalues -- 5.90398 5.92373 5.93946 5.95407 5.98836 Alpha virt. eigenvalues -- 6.02396 6.03959 6.08472 6.11394 6.13376 Alpha virt. eigenvalues -- 6.16401 6.28836 6.31389 6.33175 6.36017 Alpha virt. eigenvalues -- 6.37467 6.38912 6.45660 6.46993 6.49735 Alpha virt. eigenvalues -- 6.51383 6.52119 6.55992 6.56074 6.58700 Alpha virt. eigenvalues -- 6.62546 6.65587 6.68713 6.70009 6.72550 Alpha virt. eigenvalues -- 6.75246 6.75896 6.79699 6.81732 6.89750 Alpha virt. eigenvalues -- 6.91674 6.93372 6.95419 6.96567 6.97898 Alpha virt. eigenvalues -- 7.01287 7.02630 7.04123 7.06480 7.07511 Alpha virt. eigenvalues -- 7.11740 7.12863 7.14677 7.18982 7.20781 Alpha virt. eigenvalues -- 7.30725 7.33822 7.34987 7.39997 7.44879 Alpha virt. eigenvalues -- 7.48433 7.61648 7.70153 7.74065 7.78983 Alpha virt. eigenvalues -- 7.79810 7.85245 8.21872 8.24221 8.36810 Alpha virt. eigenvalues -- 8.38013 14.96454 15.16022 15.64231 15.69502 Alpha virt. eigenvalues -- 16.49787 17.12692 17.57363 18.33116 19.22719 Beta occ. eigenvalues -- -19.32817 -19.32193 -19.30762 -19.29495 -10.35428 Beta occ. eigenvalues -- -10.35195 -10.30353 -10.29823 -10.28944 -1.25114 Beta occ. eigenvalues -- -1.22833 -1.03382 -1.00819 -0.89095 -0.85103 Beta occ. eigenvalues -- -0.79184 -0.71451 -0.67528 -0.64851 -0.62764 Beta occ. eigenvalues -- -0.58706 -0.57726 -0.54333 -0.53283 -0.52223 Beta occ. eigenvalues -- -0.51242 -0.50420 -0.49044 -0.47767 -0.46083 Beta occ. eigenvalues -- -0.45347 -0.44136 -0.39712 -0.38584 -0.37156 Beta occ. eigenvalues -- -0.35175 Beta virt. eigenvalues -- -0.00955 0.02600 0.03602 0.03768 0.04260 Beta virt. eigenvalues -- 0.05416 0.05643 0.05964 0.06115 0.06515 Beta virt. eigenvalues -- 0.07945 0.08575 0.09380 0.10333 0.10876 Beta virt. eigenvalues -- 0.11108 0.11458 0.11676 0.11981 0.12276 Beta virt. eigenvalues -- 0.12855 0.13404 0.13821 0.14558 0.14813 Beta virt. eigenvalues -- 0.15061 0.15462 0.15755 0.16070 0.16289 Beta virt. eigenvalues -- 0.17294 0.18015 0.18489 0.19006 0.19803 Beta virt. eigenvalues -- 0.21097 0.21328 0.21911 0.22496 0.22846 Beta virt. eigenvalues -- 0.23322 0.23586 0.23801 0.24487 0.25028 Beta virt. eigenvalues -- 0.25438 0.26099 0.26452 0.26929 0.27159 Beta virt. eigenvalues -- 0.27824 0.28637 0.28787 0.29703 0.30172 Beta virt. eigenvalues -- 0.30752 0.30930 0.31671 0.31822 0.32474 Beta virt. eigenvalues -- 0.33318 0.33682 0.34162 0.34539 0.34887 Beta virt. eigenvalues -- 0.35628 0.36209 0.36281 0.37390 0.37832 Beta virt. eigenvalues -- 0.38266 0.38804 0.38893 0.39457 0.40146 Beta virt. eigenvalues -- 0.40637 0.40999 0.41517 0.41877 0.42223 Beta virt. eigenvalues -- 0.42748 0.42930 0.43470 0.43980 0.44274 Beta virt. eigenvalues -- 0.45127 0.45597 0.45837 0.46087 0.46300 Beta virt. eigenvalues -- 0.47592 0.47721 0.48056 0.48550 0.49127 Beta virt. eigenvalues -- 0.50207 0.50497 0.51139 0.51772 0.52134 Beta virt. eigenvalues -- 0.52282 0.52625 0.53787 0.53887 0.54806 Beta virt. eigenvalues -- 0.55287 0.56090 0.56412 0.57356 0.57450 Beta virt. eigenvalues -- 0.58379 0.58803 0.60011 0.60441 0.60917 Beta virt. eigenvalues -- 0.61274 0.61761 0.62345 0.62764 0.63794 Beta virt. eigenvalues -- 0.64259 0.65243 0.65959 0.66799 0.68231 Beta virt. eigenvalues -- 0.69040 0.70036 0.70534 0.72136 0.72661 Beta virt. eigenvalues -- 0.72938 0.74260 0.74487 0.74785 0.75429 Beta virt. eigenvalues -- 0.75951 0.76503 0.77844 0.78474 0.78758 Beta virt. eigenvalues -- 0.79835 0.80557 0.80820 0.81692 0.81944 Beta virt. eigenvalues -- 0.82602 0.83589 0.83972 0.84740 0.85432 Beta virt. eigenvalues -- 0.85978 0.86947 0.87322 0.87667 0.88175 Beta virt. eigenvalues -- 0.89440 0.89892 0.90184 0.90849 0.91087 Beta virt. eigenvalues -- 0.91818 0.92957 0.93495 0.94609 0.94877 Beta virt. eigenvalues -- 0.95854 0.96386 0.96464 0.97019 0.98031 Beta virt. eigenvalues -- 0.98260 0.98890 0.99631 1.00394 1.01051 Beta virt. eigenvalues -- 1.01513 1.01665 1.02149 1.02744 1.02883 Beta virt. eigenvalues -- 1.04269 1.04774 1.06127 1.06539 1.07067 Beta virt. eigenvalues -- 1.07976 1.08654 1.08980 1.09809 1.10383 Beta virt. eigenvalues -- 1.10815 1.11694 1.12104 1.13567 1.13990 Beta virt. eigenvalues -- 1.14584 1.15072 1.15614 1.16323 1.17532 Beta virt. eigenvalues -- 1.18343 1.19123 1.19328 1.20114 1.21351 Beta virt. eigenvalues -- 1.22199 1.22754 1.23124 1.24066 1.24353 Beta virt. eigenvalues -- 1.25772 1.26159 1.26462 1.26881 1.28023 Beta virt. eigenvalues -- 1.28885 1.29129 1.30153 1.31781 1.32126 Beta virt. eigenvalues -- 1.34102 1.35480 1.35844 1.36182 1.37299 Beta virt. eigenvalues -- 1.37574 1.37829 1.38102 1.40578 1.40837 Beta virt. eigenvalues -- 1.41370 1.42212 1.42754 1.44196 1.44343 Beta virt. eigenvalues -- 1.45373 1.45847 1.46989 1.47573 1.48200 Beta virt. eigenvalues -- 1.48742 1.49102 1.50387 1.51036 1.51696 Beta virt. eigenvalues -- 1.52577 1.53035 1.54876 1.55578 1.56122 Beta virt. eigenvalues -- 1.56645 1.56804 1.57700 1.58494 1.58874 Beta virt. eigenvalues -- 1.59737 1.60864 1.61549 1.61731 1.62569 Beta virt. eigenvalues -- 1.63471 1.64370 1.65266 1.66544 1.67533 Beta virt. eigenvalues -- 1.67824 1.68136 1.68709 1.69472 1.70821 Beta virt. eigenvalues -- 1.72105 1.72668 1.73469 1.73841 1.75134 Beta virt. eigenvalues -- 1.75535 1.76652 1.77225 1.78856 1.79155 Beta virt. eigenvalues -- 1.79627 1.80526 1.82143 1.83351 1.84083 Beta virt. eigenvalues -- 1.84687 1.85681 1.85952 1.87577 1.88134 Beta virt. eigenvalues -- 1.89457 1.89607 1.90279 1.92864 1.93720 Beta virt. eigenvalues -- 1.93958 1.94888 1.96285 1.97771 1.98542 Beta virt. eigenvalues -- 1.99294 2.00076 2.00916 2.02598 2.03835 Beta virt. eigenvalues -- 2.05458 2.06590 2.07421 2.08215 2.08400 Beta virt. eigenvalues -- 2.09549 2.10214 2.11468 2.12298 2.13578 Beta virt. eigenvalues -- 2.14649 2.16164 2.16916 2.18517 2.18961 Beta virt. eigenvalues -- 2.19523 2.22598 2.23265 2.23343 2.25025 Beta virt. eigenvalues -- 2.26168 2.26216 2.27366 2.28669 2.29797 Beta virt. eigenvalues -- 2.31859 2.32290 2.32809 2.34445 2.35986 Beta virt. eigenvalues -- 2.37297 2.39372 2.39869 2.41817 2.43200 Beta virt. eigenvalues -- 2.43734 2.45556 2.46856 2.50610 2.50744 Beta virt. eigenvalues -- 2.50820 2.53024 2.53550 2.56272 2.56811 Beta virt. eigenvalues -- 2.58794 2.59324 2.61754 2.63018 2.65550 Beta virt. eigenvalues -- 2.66395 2.69121 2.70186 2.71337 2.72025 Beta virt. eigenvalues -- 2.74887 2.76481 2.77661 2.80832 2.81780 Beta virt. eigenvalues -- 2.83895 2.85491 2.86375 2.87317 2.87863 Beta virt. eigenvalues -- 2.91948 2.94298 2.95293 2.98138 3.00529 Beta virt. eigenvalues -- 3.02906 3.04279 3.05149 3.06365 3.08156 Beta virt. eigenvalues -- 3.08520 3.13676 3.14817 3.16536 3.18469 Beta virt. eigenvalues -- 3.19037 3.19718 3.20458 3.23823 3.23910 Beta virt. eigenvalues -- 3.27470 3.28671 3.29796 3.30908 3.31875 Beta virt. eigenvalues -- 3.32444 3.33985 3.34757 3.36769 3.39824 Beta virt. eigenvalues -- 3.40337 3.41506 3.44499 3.44823 3.45877 Beta virt. eigenvalues -- 3.46678 3.47380 3.48019 3.50902 3.51811 Beta virt. eigenvalues -- 3.52409 3.53589 3.54913 3.56589 3.57782 Beta virt. eigenvalues -- 3.59048 3.59250 3.62139 3.63106 3.65319 Beta virt. eigenvalues -- 3.66430 3.68499 3.69261 3.69591 3.71570 Beta virt. eigenvalues -- 3.73781 3.74700 3.75447 3.76968 3.77569 Beta virt. eigenvalues -- 3.79320 3.81110 3.81141 3.82821 3.85091 Beta virt. eigenvalues -- 3.85575 3.87882 3.89106 3.89786 3.90897 Beta virt. eigenvalues -- 3.92984 3.93709 3.94958 3.95884 3.97441 Beta virt. eigenvalues -- 3.98386 3.99820 4.02995 4.04066 4.04475 Beta virt. eigenvalues -- 4.05939 4.06637 4.08349 4.08862 4.10298 Beta virt. eigenvalues -- 4.10856 4.13399 4.13943 4.15920 4.16502 Beta virt. eigenvalues -- 4.17364 4.19054 4.19888 4.21453 4.23836 Beta virt. eigenvalues -- 4.24897 4.26314 4.26821 4.29357 4.30616 Beta virt. eigenvalues -- 4.31142 4.32500 4.33569 4.35984 4.36347 Beta virt. eigenvalues -- 4.37993 4.39919 4.41311 4.43167 4.45577 Beta virt. eigenvalues -- 4.46774 4.47702 4.49427 4.50316 4.51934 Beta virt. eigenvalues -- 4.54553 4.55447 4.57305 4.57554 4.60945 Beta virt. eigenvalues -- 4.62434 4.62904 4.64287 4.64721 4.66618 Beta virt. eigenvalues -- 4.68709 4.70077 4.72494 4.73328 4.73820 Beta virt. eigenvalues -- 4.75713 4.78180 4.80870 4.81838 4.83381 Beta virt. eigenvalues -- 4.84952 4.87199 4.89451 4.89483 4.90907 Beta virt. eigenvalues -- 4.93061 4.94131 4.95961 4.98228 4.99136 Beta virt. eigenvalues -- 5.01628 5.01740 5.03494 5.03816 5.07735 Beta virt. eigenvalues -- 5.09657 5.11253 5.13399 5.13839 5.14435 Beta virt. eigenvalues -- 5.15839 5.17365 5.18683 5.20570 5.21235 Beta virt. eigenvalues -- 5.22384 5.24012 5.24973 5.26411 5.27831 Beta virt. eigenvalues -- 5.28201 5.28998 5.32730 5.35247 5.35695 Beta virt. eigenvalues -- 5.40906 5.42374 5.45201 5.49845 5.52173 Beta virt. eigenvalues -- 5.52707 5.56180 5.59362 5.60287 5.65426 Beta virt. eigenvalues -- 5.67534 5.69204 5.73149 5.76347 5.83300 Beta virt. eigenvalues -- 5.86100 5.90680 5.92580 5.94075 5.95510 Beta virt. eigenvalues -- 5.99110 6.02579 6.04127 6.08767 6.11627 Beta virt. eigenvalues -- 6.13465 6.16463 6.28885 6.31462 6.33524 Beta virt. eigenvalues -- 6.36178 6.37516 6.38971 6.45725 6.47039 Beta virt. eigenvalues -- 6.49783 6.51519 6.52272 6.56095 6.56110 Beta virt. eigenvalues -- 6.58759 6.62618 6.65617 6.68790 6.70084 Beta virt. eigenvalues -- 6.72703 6.75307 6.75992 6.79791 6.81772 Beta virt. eigenvalues -- 6.89787 6.91718 6.93421 6.95469 6.96644 Beta virt. eigenvalues -- 6.97922 7.01349 7.02685 7.04245 7.06511 Beta virt. eigenvalues -- 7.07574 7.11792 7.12954 7.14760 7.19050 Beta virt. eigenvalues -- 7.20840 7.30817 7.33935 7.35055 7.40270 Beta virt. eigenvalues -- 7.44942 7.48560 7.61794 7.70186 7.74125 Beta virt. eigenvalues -- 7.79115 7.79904 7.85360 8.21891 8.24311 Beta virt. eigenvalues -- 8.36889 8.38037 14.96561 15.16079 15.64246 Beta virt. eigenvalues -- 15.69615 16.51279 17.12695 17.57432 18.33179 Beta virt. eigenvalues -- 19.23134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.382098 0.281322 -0.018484 -0.023877 0.020630 -0.004684 2 C 0.281322 6.093181 0.379390 0.510893 -0.157064 -0.130144 3 H -0.018484 0.379390 0.455839 -0.038976 -0.009466 0.008586 4 H -0.023877 0.510893 -0.038976 0.515852 -0.054020 -0.069250 5 C 0.020630 -0.157064 -0.009466 -0.054020 5.711165 0.321981 6 H -0.004684 -0.130144 0.008586 -0.069250 0.321981 0.792657 7 C -0.003355 0.006689 -0.031426 -0.029163 -0.212288 0.013026 8 H 0.012443 -0.013604 -0.016893 -0.006218 -0.116761 0.008442 9 C 0.011963 -0.018773 -0.018596 0.012888 0.090829 -0.099319 10 H 0.018933 0.018071 0.004765 0.000775 -0.038501 -0.075325 11 C -0.014745 0.018886 0.012549 0.000561 -0.017914 0.002296 12 H -0.002379 0.006847 0.002526 0.000117 0.004531 0.000208 13 H -0.003679 0.002383 -0.003264 0.001677 0.009711 0.001450 14 H -0.002926 -0.000516 -0.000147 0.000208 -0.003710 0.000585 15 O -0.004694 0.052828 0.005900 0.036054 -0.127014 -0.134136 16 O 0.001340 -0.028382 -0.004469 -0.004733 -0.071728 0.006350 17 H 0.000516 0.005821 0.000254 -0.001359 0.010777 0.011854 18 O 0.000360 0.016151 0.004373 0.001915 0.037641 -0.021826 19 O -0.000125 -0.000328 -0.000414 0.000617 -0.006831 -0.006913 20 H 0.000171 -0.000215 -0.000123 0.000160 0.001798 -0.002428 7 8 9 10 11 12 1 H -0.003355 0.012443 0.011963 0.018933 -0.014745 -0.002379 2 C 0.006689 -0.013604 -0.018773 0.018071 0.018886 0.006847 3 H -0.031426 -0.016893 -0.018596 0.004765 0.012549 0.002526 4 H -0.029163 -0.006218 0.012888 0.000775 0.000561 0.000117 5 C -0.212288 -0.116761 0.090829 -0.038501 -0.017914 0.004531 6 H 0.013026 0.008442 -0.099319 -0.075325 0.002296 0.000208 7 C 5.938634 0.411857 -0.270166 -0.321174 0.001730 -0.034831 8 H 0.411857 0.644113 -0.163978 0.008303 -0.000342 -0.019674 9 C -0.270166 -0.163978 7.235703 0.227469 -0.247438 0.013303 10 H -0.321174 0.008303 0.227469 0.902103 -0.114160 0.000174 11 C 0.001730 -0.000342 -0.247438 -0.114160 5.931719 0.389970 12 H -0.034831 -0.019674 0.013303 0.000174 0.389970 0.356504 13 H -0.004658 0.001195 -0.015782 -0.013539 0.390776 0.004059 14 H 0.017590 0.000313 -0.042735 -0.053460 0.439808 0.006476 15 O 0.029282 0.024618 0.015341 0.002683 -0.000570 -0.001578 16 O 0.035785 0.000387 -0.003378 0.000178 0.000247 0.000057 17 H 0.000213 -0.017188 -0.007257 -0.002749 0.000064 0.000144 18 O -0.153365 -0.054601 -0.005163 0.101096 0.009816 -0.000677 19 O -0.109129 -0.034856 0.004515 -0.005763 0.004507 0.007659 20 H -0.009977 -0.000926 0.011221 0.000273 0.007375 0.000729 13 14 15 16 17 18 1 H -0.003679 -0.002926 -0.004694 0.001340 0.000516 0.000360 2 C 0.002383 -0.000516 0.052828 -0.028382 0.005821 0.016151 3 H -0.003264 -0.000147 0.005900 -0.004469 0.000254 0.004373 4 H 0.001677 0.000208 0.036054 -0.004733 -0.001359 0.001915 5 C 0.009711 -0.003710 -0.127014 -0.071728 0.010777 0.037641 6 H 0.001450 0.000585 -0.134136 0.006350 0.011854 -0.021826 7 C -0.004658 0.017590 0.029282 0.035785 0.000213 -0.153365 8 H 0.001195 0.000313 0.024618 0.000387 -0.017188 -0.054601 9 C -0.015782 -0.042735 0.015341 -0.003378 -0.007257 -0.005163 10 H -0.013539 -0.053460 0.002683 0.000178 -0.002749 0.101096 11 C 0.390776 0.439808 -0.000570 0.000247 0.000064 0.009816 12 H 0.004059 0.006476 -0.001578 0.000057 0.000144 -0.000677 13 H 0.370153 -0.003668 0.000585 -0.000011 -0.000166 0.001188 14 H -0.003668 0.391029 0.000077 0.000029 0.000072 -0.003311 15 O 0.000585 0.000077 8.780717 -0.199100 0.022239 0.011611 16 O -0.000011 0.000029 -0.199100 8.523866 0.168364 -0.011679 17 H -0.000166 0.000072 0.022239 0.168364 0.537592 0.025699 18 O 0.001188 -0.003311 0.011611 -0.011679 0.025699 8.683154 19 O 0.002059 -0.000620 -0.002083 0.003203 -0.007201 -0.194913 20 H 0.000482 0.000480 0.000676 0.000073 0.000050 0.037379 19 20 1 H -0.000125 0.000171 2 C -0.000328 -0.000215 3 H -0.000414 -0.000123 4 H 0.000617 0.000160 5 C -0.006831 0.001798 6 H -0.006913 -0.002428 7 C -0.109129 -0.009977 8 H -0.034856 -0.000926 9 C 0.004515 0.011221 10 H -0.005763 0.000273 11 C 0.004507 0.007375 12 H 0.007659 0.000729 13 H 0.002059 0.000482 14 H -0.000620 0.000480 15 O -0.002083 0.000676 16 O 0.003203 0.000073 17 H -0.007201 0.000050 18 O -0.194913 0.037379 19 O 8.528033 0.183265 20 H 0.183265 0.576429 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.008302 -0.001951 0.000581 0.002321 0.001212 0.000158 2 C -0.001951 0.027868 0.002132 -0.007161 0.006166 0.000550 3 H 0.000581 0.002132 0.001718 -0.004753 0.003805 0.000324 4 H 0.002321 -0.007161 -0.004753 0.016103 -0.009906 -0.005234 5 C 0.001212 0.006166 0.003805 -0.009906 0.048644 0.008754 6 H 0.000158 0.000550 0.000324 -0.005234 0.008754 0.008987 7 C 0.003541 -0.006479 -0.002946 0.002340 0.010646 0.001034 8 H -0.000702 -0.003818 -0.000216 0.000502 -0.014506 -0.002198 9 C -0.001629 -0.007986 -0.002947 0.008026 -0.004792 -0.012441 10 H -0.000521 -0.002662 0.000162 -0.000074 -0.007242 -0.003061 11 C 0.001393 0.002857 0.000444 -0.001475 0.000248 0.000286 12 H 0.000281 0.000938 0.000197 -0.000180 0.000079 0.000239 13 H 0.001096 0.001314 -0.000083 0.000163 0.001410 -0.000077 14 H 0.000039 -0.000570 -0.000075 -0.000009 -0.000950 -0.000142 15 O -0.000204 -0.001671 -0.000551 0.001346 -0.009191 -0.003079 16 O 0.000026 -0.000117 -0.000107 0.000249 -0.001415 -0.001233 17 H 0.000027 -0.000024 -0.000027 0.000034 0.000015 0.000323 18 O -0.000066 -0.000147 0.000321 -0.000298 -0.009419 -0.001899 19 O -0.000032 -0.000249 -0.000012 0.000024 0.000082 0.000050 20 H 0.000047 0.000032 -0.000010 0.000044 -0.000456 -0.000205 7 8 9 10 11 12 1 H 0.003541 -0.000702 -0.001629 -0.000521 0.001393 0.000281 2 C -0.006479 -0.003818 -0.007986 -0.002662 0.002857 0.000938 3 H -0.002946 -0.000216 -0.002947 0.000162 0.000444 0.000197 4 H 0.002340 0.000502 0.008026 -0.000074 -0.001475 -0.000180 5 C 0.010646 -0.014506 -0.004792 -0.007242 0.000248 0.000079 6 H 0.001034 -0.002198 -0.012441 -0.003061 0.000286 0.000239 7 C -0.055032 0.016724 -0.031690 -0.001261 0.013028 0.000086 8 H 0.016724 0.027628 -0.048555 0.005500 0.003447 -0.001227 9 C -0.031690 -0.048555 1.367160 -0.057546 -0.093933 0.001558 10 H -0.001261 0.005500 -0.057546 -0.028706 -0.008208 -0.000198 11 C 0.013028 0.003447 -0.093933 -0.008208 -0.007145 0.005189 12 H 0.000086 -0.001227 0.001558 -0.000198 0.005189 0.008129 13 H -0.006991 -0.000586 -0.015409 -0.000865 0.024562 0.000293 14 H 0.004324 0.000256 0.006805 -0.003337 0.002948 0.000034 15 O 0.003668 0.002923 -0.000297 0.000380 0.000099 -0.000136 16 O 0.001868 0.000195 0.000082 -0.000069 -0.000069 -0.000029 17 H 0.001136 -0.000231 -0.000026 -0.000035 -0.000015 -0.000006 18 O -0.006487 0.008024 -0.036751 0.008425 0.001097 -0.000239 19 O 0.006714 -0.002843 -0.005813 -0.001581 0.001611 -0.000365 20 H -0.002343 -0.000250 0.011159 -0.000283 -0.001050 -0.000103 13 14 15 16 17 18 1 H 0.001096 0.000039 -0.000204 0.000026 0.000027 -0.000066 2 C 0.001314 -0.000570 -0.001671 -0.000117 -0.000024 -0.000147 3 H -0.000083 -0.000075 -0.000551 -0.000107 -0.000027 0.000321 4 H 0.000163 -0.000009 0.001346 0.000249 0.000034 -0.000298 5 C 0.001410 -0.000950 -0.009191 -0.001415 0.000015 -0.009419 6 H -0.000077 -0.000142 -0.003079 -0.001233 0.000323 -0.001899 7 C -0.006991 0.004324 0.003668 0.001868 0.001136 -0.006487 8 H -0.000586 0.000256 0.002923 0.000195 -0.000231 0.008024 9 C -0.015409 0.006805 -0.000297 0.000082 -0.000026 -0.036751 10 H -0.000865 -0.003337 0.000380 -0.000069 -0.000035 0.008425 11 C 0.024562 0.002948 0.000099 -0.000069 -0.000015 0.001097 12 H 0.000293 0.000034 -0.000136 -0.000029 -0.000006 -0.000239 13 H 0.041267 -0.003617 0.000085 0.000008 0.000002 0.000184 14 H -0.003617 0.010516 0.000046 0.000002 -0.000002 -0.000190 15 O 0.000085 0.000046 0.016958 0.000877 -0.000368 0.000385 16 O 0.000008 0.000002 0.000877 -0.000041 0.000028 -0.000805 17 H 0.000002 -0.000002 -0.000368 0.000028 0.000014 -0.000467 18 O 0.000184 -0.000190 0.000385 -0.000805 -0.000467 0.061967 19 O 0.000035 0.000175 -0.000280 0.000023 0.000195 0.002267 20 H -0.000093 -0.000039 0.000088 0.000012 -0.000054 -0.001318 19 20 1 H -0.000032 0.000047 2 C -0.000249 0.000032 3 H -0.000012 -0.000010 4 H 0.000024 0.000044 5 C 0.000082 -0.000456 6 H 0.000050 -0.000205 7 C 0.006714 -0.002343 8 H -0.002843 -0.000250 9 C -0.005813 0.011159 10 H -0.001581 -0.000283 11 C 0.001611 -0.001050 12 H -0.000365 -0.000103 13 H 0.000035 -0.000093 14 H 0.000175 -0.000039 15 O -0.000280 0.000088 16 O 0.000023 0.000012 17 H 0.000195 -0.000054 18 O 0.002267 -0.001318 19 O -0.001160 0.005192 20 H 0.005192 -0.005244 Mulliken charges and spin densities: 1 2 1 H 0.349174 -0.002685 2 C -1.043435 0.009021 3 H 0.268077 -0.002043 4 H 0.145880 0.002064 5 C 0.606235 0.023183 6 H 0.376591 -0.008866 7 C 0.724726 -0.048121 8 H 0.333371 -0.009933 9 C -0.730648 1.074974 10 H 0.339848 -0.101182 11 C -0.815134 -0.054686 12 H 0.265834 0.014539 13 H 0.259049 0.042698 14 H 0.254425 0.016214 15 O -0.513435 0.011082 16 O -0.416398 -0.000515 17 H 0.252260 0.000518 18 O -0.484848 0.024583 19 O -0.364680 0.004031 20 H 0.193110 0.005124 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.280305 0.006357 5 C 0.982826 0.014317 7 C 1.058097 -0.058054 9 C -0.390800 0.973791 11 C -0.035826 0.018765 15 O -0.513435 0.011082 16 O -0.164138 0.000004 18 O -0.484848 0.024583 19 O -0.171570 0.009155 APT charges: 1 1 H 0.003221 2 C 0.003129 3 H 0.005722 4 H 0.006195 5 C 0.457956 6 H -0.026246 7 C 0.335719 8 H -0.022991 9 C -0.022777 10 H 0.005057 11 C 0.041654 12 H 0.001219 13 H -0.004259 14 H -0.004433 15 O -0.366638 16 O -0.302924 17 H 0.293916 18 O -0.349016 19 O -0.298427 20 H 0.243924 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.018267 5 C 0.431709 7 C 0.312728 9 C -0.017719 11 C 0.034181 15 O -0.366638 16 O -0.009008 18 O -0.349016 19 O -0.054503 Electronic spatial extent (au): = 1403.2725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1884 Y= -1.1366 Z= 1.1431 Tot= 4.4879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1168 YY= -52.1516 ZZ= -54.6168 XY= 1.0695 XZ= 0.8436 YZ= 1.7877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8218 YY= 3.1434 ZZ= 0.6783 XY= 1.0695 XZ= 0.8436 YZ= 1.7877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.6078 YYY= 15.6029 ZZZ= -0.3861 XYY= -2.8647 XXY= 10.8374 XXZ= 3.5823 XZZ= -1.1368 YZZ= 3.9519 YYZ= 6.3578 XYZ= 5.3484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1031.0269 YYYY= -643.9829 ZZZZ= -118.9548 XXXY= 15.7650 XXXZ= 7.6960 YYYX= 23.9348 YYYZ= 19.1624 ZZZX= 0.8946 ZZZY= 0.4800 XXYY= -241.6246 XXZZ= -184.6687 YYZZ= -132.2990 XXYZ= -0.1814 YYXZ= 7.7366 ZZXY= 2.7463 N-N= 5.036685600538D+02 E-N=-2.174480436758D+03 KE= 4.949979684067D+02 Exact polarizability: 93.181 -1.840 90.420 -1.480 1.396 70.476 Approx polarizability: 90.428 -0.937 91.819 -1.942 1.545 83.014 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00079 3.51640 1.25474 1.17295 2 C(13) 0.00194 2.17545 0.77625 0.72565 3 H(1) 0.00028 1.23130 0.43936 0.41072 4 H(1) 0.00003 0.13984 0.04990 0.04664 5 C(13) 0.04067 45.72519 16.31588 15.25228 6 H(1) -0.00033 -1.49019 -0.53174 -0.49707 7 C(13) -0.02477 -27.84907 -9.93724 -9.28945 8 H(1) 0.00143 6.41412 2.28872 2.13952 9 C(13) 0.03334 37.47925 13.37353 12.50173 10 H(1) -0.01287 -57.51106 -20.52137 -19.18362 11 C(13) -0.02744 -30.85263 -11.00898 -10.29133 12 H(1) 0.01260 56.30503 20.09104 18.78134 13 H(1) 0.03036 135.68549 48.41596 45.25981 14 H(1) 0.00404 18.07313 6.44894 6.02855 15 O(17) 0.00179 -1.08514 -0.38720 -0.36196 16 O(17) 0.00107 -0.64929 -0.23168 -0.21658 17 H(1) 0.00015 0.66327 0.23667 0.22124 18 O(17) 0.04924 -29.85206 -10.65196 -9.95757 19 O(17) 0.00096 -0.58093 -0.20729 -0.19378 20 H(1) -0.00023 -1.01061 -0.36061 -0.33710 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000223 0.008473 -0.008250 2 Atom 0.006973 -0.002591 -0.004383 3 Atom 0.000306 -0.000179 -0.000127 4 Atom 0.001795 0.000722 -0.002517 5 Atom 0.026214 -0.005278 -0.020936 6 Atom 0.008289 -0.006350 -0.001939 7 Atom 0.017951 -0.010608 -0.007343 8 Atom -0.001120 -0.006666 0.007786 9 Atom -0.339420 0.874790 -0.535370 10 Atom -0.063901 -0.007376 0.071277 11 Atom 0.000409 0.010972 -0.011381 12 Atom 0.001397 -0.009660 0.008264 13 Atom -0.002431 0.006633 -0.004202 14 Atom 0.014023 -0.005752 -0.008271 15 Atom 0.049161 -0.016957 -0.032204 16 Atom 0.002589 -0.000922 -0.001667 17 Atom 0.003569 -0.000854 -0.002715 18 Atom 0.048633 0.042573 -0.091206 19 Atom 0.014299 -0.000941 -0.013358 20 Atom -0.006948 0.013903 -0.006955 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009197 0.002210 0.001365 2 Atom 0.006008 0.008250 0.001399 3 Atom 0.003389 0.003252 0.003669 4 Atom 0.003446 0.000530 0.000190 5 Atom 0.028840 -0.013607 -0.009715 6 Atom 0.001789 -0.005636 -0.001207 7 Atom -0.010739 0.004661 0.000916 8 Atom -0.002011 0.013500 -0.004359 9 Atom 0.554404 -0.051045 -0.134982 10 Atom 0.025063 0.000227 0.003548 11 Atom 0.000962 -0.010282 0.003962 12 Atom -0.001446 -0.011517 0.001466 13 Atom -0.007470 -0.005782 0.009736 14 Atom -0.007209 -0.001589 -0.000749 15 Atom 0.030348 0.008768 0.006744 16 Atom -0.002043 0.001042 -0.001006 17 Atom -0.002120 0.000899 -0.000077 18 Atom -0.121251 0.002524 -0.004185 19 Atom -0.006229 0.011419 -0.002665 20 Atom -0.002196 0.001982 -0.002263 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0089 -4.766 -1.701 -1.590 -0.3581 0.1165 0.9264 1 H(1) Bbb -0.0056 -2.991 -1.067 -0.998 0.7638 -0.5341 0.3624 Bcc 0.0145 7.757 2.768 2.587 0.5370 0.8373 0.1022 Baa -0.0092 -1.237 -0.441 -0.413 -0.5195 0.3023 0.7992 2 C(13) Bbb -0.0043 -0.580 -0.207 -0.193 -0.1538 0.8870 -0.4355 Bcc 0.0135 1.816 0.648 0.606 0.8405 0.3491 0.4143 Baa -0.0038 -2.045 -0.730 -0.682 -0.0991 0.7493 -0.6548 3 H(1) Bbb -0.0030 -1.622 -0.579 -0.541 0.8074 -0.3241 -0.4930 Bcc 0.0069 3.667 1.309 1.223 0.5817 0.5775 0.5728 Baa -0.0027 -1.414 -0.505 -0.472 -0.3281 0.2847 0.9007 4 H(1) Bbb -0.0021 -1.139 -0.406 -0.380 -0.5625 0.7072 -0.4284 Bcc 0.0048 2.552 0.911 0.851 0.7589 0.6472 0.0719 Baa -0.0256 -3.433 -1.225 -1.145 -0.0156 0.4494 0.8932 5 C(13) Bbb -0.0218 -2.926 -1.044 -0.976 -0.5530 0.7404 -0.3821 Bcc 0.0474 6.359 2.269 2.121 0.8330 0.4999 -0.2370 Baa -0.0067 -3.560 -1.270 -1.188 -0.0417 0.9789 0.2000 6 H(1) Bbb -0.0044 -2.333 -0.832 -0.778 0.4204 -0.1643 0.8923 Bcc 0.0110 5.893 2.103 1.966 0.9064 0.1213 -0.4047 Baa -0.0150 -2.008 -0.717 -0.670 0.3343 0.8895 -0.3114 7 C(13) Bbb -0.0072 -0.960 -0.343 -0.320 -0.0291 0.3400 0.9400 Bcc 0.0221 2.968 1.059 0.990 0.9420 -0.3052 0.1395 Baa -0.0111 -5.930 -2.116 -1.978 0.7617 -0.2438 -0.6003 8 H(1) Bbb -0.0073 -3.905 -1.393 -1.303 0.3058 0.9521 0.0014 Bcc 0.0184 9.835 3.510 3.281 0.5712 -0.1847 0.7998 Baa -0.5547 -74.435 -26.560 -24.829 0.9111 -0.3704 -0.1808 9 C(13) Bbb -0.5479 -73.517 -26.233 -24.523 0.2004 0.0148 0.9796 Bcc 1.1026 147.952 52.793 49.352 0.3602 0.9287 -0.0878 Baa -0.0734 -39.174 -13.978 -13.067 0.9348 -0.3551 0.0072 10 H(1) Bbb 0.0020 1.051 0.375 0.351 0.3550 0.9336 -0.0490 Bcc 0.0715 38.123 13.603 12.716 0.0106 0.0483 0.9988 Baa -0.0179 -2.398 -0.856 -0.800 0.4912 -0.1346 0.8606 11 C(13) Bbb 0.0061 0.822 0.293 0.274 0.8635 0.2052 -0.4607 Bcc 0.0117 1.576 0.562 0.526 -0.1145 0.9694 0.2170 Baa -0.0098 -5.254 -1.875 -1.752 0.1300 0.9915 0.0024 12 H(1) Bbb -0.0072 -3.819 -1.363 -1.274 0.7920 -0.1053 0.6014 Bcc 0.0170 9.072 3.237 3.026 -0.5966 0.0763 0.7989 Baa -0.0103 -5.489 -1.958 -1.831 0.2863 -0.3798 0.8797 13 H(1) Bbb -0.0066 -3.534 -1.261 -1.179 0.8528 0.5196 -0.0532 Bcc 0.0169 9.022 3.219 3.009 -0.4369 0.7654 0.4726 Baa -0.0094 -5.031 -1.795 -1.678 0.2430 0.6273 0.7399 14 H(1) Bbb -0.0070 -3.740 -1.335 -1.248 0.1946 0.7158 -0.6707 Bcc 0.0164 8.771 3.130 2.926 0.9503 -0.3070 -0.0518 Baa -0.0349 2.528 0.902 0.843 0.0706 -0.4525 0.8889 15 O(17) Bbb -0.0272 1.971 0.703 0.657 -0.3743 0.8140 0.4441 Bcc 0.0622 -4.499 -1.605 -1.501 0.9246 0.3641 0.1119 Baa -0.0024 0.174 0.062 0.058 0.1168 0.6628 0.7397 16 O(17) Bbb -0.0015 0.106 0.038 0.035 -0.4730 -0.6178 0.6282 Bcc 0.0039 -0.280 -0.100 -0.093 0.8733 -0.4232 0.2413 Baa -0.0029 -1.535 -0.548 -0.512 -0.1879 -0.1602 0.9690 17 H(1) Bbb -0.0016 -0.879 -0.314 -0.293 0.3354 0.9168 0.2166 Bcc 0.0045 2.414 0.861 0.805 0.9232 -0.3657 0.1185 Baa -0.0914 6.613 2.360 2.206 0.0416 0.0688 0.9968 18 O(17) Bbb -0.0756 5.470 1.952 1.824 0.6972 0.7126 -0.0783 Bcc 0.1670 -12.082 -4.311 -4.030 0.7157 -0.6982 0.0183 Baa -0.0175 1.264 0.451 0.422 -0.3335 0.0262 0.9424 19 O(17) Bbb -0.0031 0.221 0.079 0.074 0.2917 0.9534 0.0767 Bcc 0.0205 -1.486 -0.530 -0.496 0.8965 -0.3004 0.3257 Baa -0.0089 -4.767 -1.701 -1.590 -0.7050 0.0025 0.7092 20 H(1) Bbb -0.0055 -2.925 -1.044 -0.976 0.7002 0.1605 0.6956 Bcc 0.0144 7.692 2.745 2.566 -0.1121 0.9870 -0.1149 --------------------------------------------------------------------------------- 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 --- -6.7394 -0.0009 0.0003 0.0004 4.4974 7.2091 Low frequencies --- 40.2102 58.1607 77.7178 Diagonal vibrational polarizability: 33.7677539 62.7879385 18.6326059 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 40.1329 58.1540 77.7021 Red. masses -- 1.2941 3.3402 2.0437 Frc consts -- 0.0012 0.0067 0.0073 IR Inten -- 0.6251 0.0992 0.2517 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.03 -0.02 0.05 0.35 -0.05 -0.01 0.04 2 6 -0.03 -0.01 0.00 0.04 0.00 0.22 -0.07 -0.02 0.06 3 1 -0.08 -0.01 -0.01 0.16 -0.11 0.25 -0.11 -0.06 0.06 4 1 -0.02 -0.01 0.04 0.02 0.02 0.18 -0.06 -0.01 0.12 5 6 -0.02 -0.01 0.01 0.00 0.03 0.05 -0.04 -0.01 0.02 6 1 -0.01 -0.01 0.01 -0.06 0.13 0.04 -0.05 0.03 0.02 7 6 -0.01 -0.03 0.00 -0.01 0.03 0.03 -0.02 -0.05 0.00 8 1 0.01 -0.05 0.01 -0.07 0.06 0.02 -0.04 -0.05 0.00 9 6 -0.02 -0.03 0.03 0.04 0.00 -0.07 -0.02 -0.07 -0.02 10 1 -0.04 -0.07 0.03 0.14 0.02 -0.07 -0.06 -0.25 -0.01 11 6 0.03 0.11 0.00 -0.07 -0.06 -0.19 0.08 0.19 -0.06 12 1 0.31 0.52 0.28 0.03 0.11 -0.08 -0.23 0.06 -0.19 13 1 -0.10 0.27 -0.54 -0.28 0.03 -0.43 0.42 0.07 0.20 14 1 -0.08 -0.32 0.19 -0.06 -0.36 -0.19 0.15 0.63 -0.19 15 8 -0.02 0.00 0.01 0.03 -0.06 -0.05 -0.03 -0.01 0.00 16 8 0.00 0.01 0.01 -0.03 0.00 -0.20 -0.01 0.04 -0.06 17 1 0.00 0.01 -0.01 0.01 -0.02 -0.17 0.02 0.02 -0.08 18 8 0.01 -0.01 -0.03 0.01 0.01 0.10 0.01 -0.03 0.01 19 8 0.04 -0.04 -0.02 -0.01 0.04 0.13 0.08 -0.06 0.05 20 1 -0.01 0.00 0.01 0.01 0.00 0.12 0.05 -0.09 0.08 4 5 6 A A A Frequencies -- 123.8757 174.8290 183.3951 Red. masses -- 5.9659 4.9323 2.4235 Frc consts -- 0.0539 0.0888 0.0480 IR Inten -- 2.8216 6.1505 1.3985 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.09 0.00 0.15 -0.02 -0.21 0.10 0.00 -0.26 2 6 0.06 0.01 0.04 0.12 -0.01 -0.15 -0.12 -0.06 0.05 3 1 -0.01 -0.05 0.03 0.12 0.18 -0.16 -0.55 -0.17 -0.02 4 1 0.11 -0.01 0.14 0.18 -0.14 -0.24 -0.02 -0.03 0.46 5 6 0.01 0.02 -0.03 -0.01 -0.09 0.07 0.03 -0.02 -0.02 6 1 0.11 0.08 -0.02 0.08 -0.22 0.10 0.09 0.05 -0.02 7 6 -0.04 0.05 -0.16 -0.08 0.00 0.05 0.05 -0.05 -0.08 8 1 -0.01 -0.06 -0.15 -0.10 -0.02 0.04 0.04 -0.05 -0.08 9 6 -0.06 0.13 -0.08 -0.06 0.05 0.02 0.05 0.03 -0.06 10 1 -0.09 0.29 -0.09 -0.01 0.11 0.02 0.05 0.17 -0.06 11 6 -0.07 -0.03 0.04 -0.10 0.02 -0.01 0.08 -0.03 0.04 12 1 0.04 -0.12 0.01 -0.13 0.00 -0.03 0.19 -0.06 0.04 13 1 -0.15 -0.04 0.11 -0.13 0.02 0.01 0.06 -0.03 0.04 14 1 -0.11 -0.07 0.09 -0.07 0.01 -0.05 0.04 -0.06 0.11 15 8 -0.09 -0.10 0.07 -0.10 -0.19 0.18 0.03 0.02 0.01 16 8 -0.07 -0.10 0.08 0.23 0.23 -0.13 0.09 0.08 -0.02 17 1 -0.20 -0.05 -0.11 0.44 0.00 -0.37 0.16 0.03 -0.01 18 8 -0.08 0.06 -0.27 -0.06 0.02 0.01 -0.06 -0.08 -0.06 19 8 0.31 0.01 0.23 0.00 -0.03 0.01 -0.12 0.07 0.10 20 1 0.06 -0.22 0.50 -0.05 0.00 0.04 -0.25 0.15 0.19 7 8 9 A A A Frequencies -- 215.1464 241.0230 245.2811 Red. masses -- 1.3406 1.1725 2.4303 Frc consts -- 0.0366 0.0401 0.0861 IR Inten -- 1.6436 121.3917 1.3319 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.14 0.48 0.04 0.01 -0.07 -0.15 -0.14 0.00 2 6 0.00 -0.03 0.04 0.00 0.01 -0.02 -0.08 -0.04 -0.03 3 1 0.55 -0.05 0.14 -0.05 0.04 -0.03 -0.02 0.01 -0.03 4 1 -0.20 0.08 -0.41 0.03 0.00 0.02 -0.15 0.00 -0.13 5 6 0.00 -0.01 -0.03 0.00 0.00 0.02 -0.01 -0.05 0.04 6 1 0.00 0.01 -0.03 -0.02 -0.02 0.02 -0.10 -0.09 0.02 7 6 0.00 -0.02 -0.04 0.02 0.00 0.05 0.00 -0.04 0.09 8 1 0.01 -0.03 -0.04 0.03 -0.04 0.05 0.00 -0.11 0.09 9 6 -0.01 -0.02 -0.02 0.01 -0.02 0.04 0.09 0.19 0.05 10 1 -0.04 -0.04 -0.02 0.06 -0.01 0.04 0.34 0.68 0.02 11 6 0.02 0.01 0.01 -0.03 -0.01 -0.03 -0.05 0.06 -0.05 12 1 0.04 0.02 0.02 -0.12 0.00 -0.05 -0.13 0.00 -0.10 13 1 0.04 0.01 0.00 -0.02 -0.01 -0.02 -0.19 0.07 0.00 14 1 0.00 0.02 0.04 0.02 0.02 -0.11 0.04 0.00 -0.18 15 8 0.00 0.03 -0.01 0.02 0.01 0.00 0.08 0.07 -0.05 16 8 0.07 0.04 0.05 -0.02 -0.01 0.00 0.02 -0.01 0.00 17 1 0.09 0.02 0.05 -0.04 0.00 0.00 0.00 0.03 0.07 18 8 -0.04 -0.03 -0.05 -0.01 0.01 -0.02 -0.06 -0.04 -0.02 19 8 -0.04 0.02 0.03 0.05 -0.03 -0.02 0.03 -0.12 0.01 20 1 -0.17 0.13 0.12 -0.55 0.72 0.33 0.09 -0.25 -0.01 10 11 12 A A A Frequencies -- 281.7728 331.2737 340.9988 Red. masses -- 2.7393 2.9599 3.4856 Frc consts -- 0.1281 0.1914 0.2388 IR Inten -- 9.0794 12.6124 1.5732 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.11 0.05 -0.15 -0.17 -0.09 0.40 0.40 -0.04 2 6 -0.07 0.04 -0.06 -0.06 0.05 -0.07 0.23 0.12 0.01 3 1 0.13 0.15 -0.04 -0.01 0.23 -0.07 0.23 0.21 0.00 4 1 -0.18 0.09 -0.32 -0.17 0.13 -0.25 0.46 -0.18 0.05 5 6 -0.02 0.02 0.05 0.07 0.03 0.12 -0.04 0.05 0.04 6 1 0.05 -0.01 0.06 0.10 -0.01 0.13 -0.06 0.05 0.03 7 6 0.02 -0.01 -0.03 0.10 -0.03 0.07 -0.02 -0.07 0.00 8 1 -0.09 0.01 -0.04 0.16 -0.18 0.08 -0.06 -0.13 -0.01 9 6 0.10 0.04 -0.11 0.08 -0.06 0.12 0.02 -0.05 -0.04 10 1 0.22 0.49 -0.13 0.02 -0.50 0.14 0.07 0.05 -0.04 11 6 0.17 -0.03 0.04 0.01 -0.02 -0.05 0.07 -0.04 0.00 12 1 0.34 -0.07 0.05 -0.13 0.02 -0.05 0.12 -0.03 0.01 13 1 0.17 -0.03 0.05 -0.04 -0.01 -0.07 0.10 -0.04 -0.02 14 1 0.07 -0.04 0.19 0.10 -0.06 -0.19 0.03 -0.02 0.05 15 8 -0.10 -0.07 0.10 0.07 0.00 0.11 -0.01 0.14 0.00 16 8 -0.15 0.01 -0.07 -0.09 0.00 -0.07 -0.10 0.11 0.00 17 1 -0.16 0.00 -0.14 -0.20 0.05 -0.18 -0.10 0.12 0.06 18 8 0.07 -0.02 0.08 -0.06 -0.02 -0.17 -0.09 -0.14 -0.05 19 8 0.02 -0.01 -0.01 -0.05 0.10 0.04 -0.06 -0.15 0.04 20 1 -0.08 0.21 0.03 0.13 -0.30 -0.03 -0.07 -0.20 0.06 13 14 15 A A A Frequencies -- 436.7650 478.0473 489.8881 Red. masses -- 2.6004 1.3722 2.0801 Frc consts -- 0.2923 0.1848 0.2941 IR Inten -- 10.8646 87.2333 33.9223 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.15 0.06 -0.01 0.04 0.06 0.00 0.02 0.08 2 6 0.05 -0.04 0.01 0.00 -0.01 0.01 0.01 -0.05 0.00 3 1 0.09 -0.10 0.02 0.02 -0.14 0.02 0.05 -0.19 0.02 4 1 0.15 -0.17 0.05 0.00 0.02 0.07 0.02 -0.04 0.06 5 6 -0.10 -0.03 -0.06 0.03 0.02 -0.09 0.01 -0.01 -0.10 6 1 -0.14 -0.05 -0.07 0.06 0.04 -0.09 0.08 -0.01 -0.08 7 6 0.05 -0.08 0.05 0.05 0.02 -0.01 0.08 0.01 -0.03 8 1 0.17 -0.16 0.06 0.16 0.07 -0.01 0.18 0.07 -0.02 9 6 0.02 -0.10 0.12 0.03 0.02 0.06 0.10 0.16 0.06 10 1 0.34 0.63 0.08 0.01 -0.03 0.06 -0.16 -0.55 0.10 11 6 -0.01 0.01 -0.03 -0.02 0.01 0.00 -0.01 0.02 0.00 12 1 -0.21 0.10 -0.02 -0.08 0.01 -0.02 -0.04 -0.06 -0.05 13 1 0.05 0.02 -0.11 -0.07 0.02 -0.01 -0.24 0.03 0.07 14 1 0.09 0.05 -0.18 0.04 -0.02 -0.09 0.06 -0.13 -0.10 15 8 -0.13 -0.02 -0.04 -0.06 0.00 0.00 -0.10 -0.02 0.02 16 8 -0.03 0.03 0.03 0.02 0.02 0.05 -0.09 0.06 -0.02 17 1 0.13 -0.05 0.16 -0.48 0.19 -0.77 0.31 -0.11 0.51 18 8 0.10 -0.02 -0.07 0.01 -0.04 0.03 0.03 -0.04 0.02 19 8 -0.01 0.17 0.01 -0.02 -0.04 0.00 0.00 -0.04 0.00 20 1 0.11 0.00 -0.05 -0.01 0.00 -0.02 -0.03 0.03 0.01 16 17 18 A A A Frequencies -- 499.7761 540.5389 589.6311 Red. masses -- 3.4508 3.9443 3.1351 Frc consts -- 0.5078 0.6790 0.6422 IR Inten -- 12.0646 13.0483 29.4586 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.08 0.00 -0.10 0.23 0.01 0.06 0.12 -0.08 2 6 -0.01 -0.05 0.00 -0.08 0.30 0.03 -0.02 0.08 0.01 3 1 0.01 -0.04 0.01 -0.10 0.34 0.02 0.02 0.34 -0.01 4 1 0.09 -0.19 0.02 -0.13 0.36 -0.01 0.08 -0.12 -0.14 5 6 -0.16 -0.07 0.02 -0.04 0.18 -0.06 -0.13 -0.02 0.12 6 1 -0.35 -0.15 -0.01 -0.09 0.32 -0.08 -0.24 0.05 0.09 7 6 -0.07 0.04 0.17 0.04 0.04 0.01 -0.03 -0.15 -0.03 8 1 -0.11 0.00 0.16 0.16 0.05 0.02 -0.19 -0.33 -0.05 9 6 0.15 0.04 -0.03 0.06 -0.03 0.07 0.01 0.17 -0.06 10 1 0.14 -0.53 0.00 0.14 0.06 0.06 -0.27 -0.38 -0.03 11 6 0.19 -0.08 -0.04 0.04 -0.02 -0.02 -0.06 0.05 0.02 12 1 0.34 -0.15 -0.04 -0.04 0.02 -0.01 0.03 -0.08 -0.03 13 1 0.11 -0.08 0.03 0.02 -0.01 -0.04 -0.25 0.05 0.13 14 1 0.13 -0.14 0.06 0.09 -0.03 -0.09 -0.07 -0.06 0.04 15 8 -0.08 0.00 -0.10 -0.10 -0.15 -0.06 0.00 0.00 -0.06 16 8 0.06 -0.01 0.05 0.14 -0.11 0.02 0.06 -0.05 0.02 17 1 -0.07 0.03 -0.23 0.36 -0.23 0.21 -0.13 0.02 -0.26 18 8 -0.12 0.15 -0.04 -0.05 -0.05 -0.02 0.17 -0.13 -0.01 19 8 0.04 0.03 -0.02 -0.04 -0.10 0.02 -0.01 0.09 0.01 20 1 0.01 -0.04 0.03 -0.03 -0.12 0.01 -0.01 0.15 0.00 19 20 21 A A A Frequencies -- 888.2322 909.5928 947.9352 Red. masses -- 1.8213 1.9061 2.0704 Frc consts -- 0.8466 0.9292 1.0961 IR Inten -- 5.8511 9.9859 13.0527 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.56 0.32 -0.07 -0.28 -0.01 0.08 0.22 -0.03 2 6 -0.06 0.09 -0.07 0.07 0.02 -0.01 -0.08 -0.08 0.01 3 1 0.14 -0.44 0.02 -0.13 -0.17 -0.02 0.14 0.16 0.02 4 1 0.06 0.07 0.27 -0.15 0.39 0.14 0.17 -0.49 -0.16 5 6 -0.05 -0.01 -0.11 0.09 0.02 -0.01 -0.10 0.01 0.02 6 1 0.07 -0.39 -0.04 -0.06 -0.13 -0.03 -0.07 0.15 0.02 7 6 -0.03 -0.05 0.06 0.00 0.01 0.16 0.14 0.15 0.03 8 1 -0.01 -0.08 0.06 0.02 -0.14 0.16 0.31 0.21 0.04 9 6 -0.01 0.01 -0.02 -0.02 -0.01 -0.08 0.00 -0.01 -0.05 10 1 0.07 -0.05 -0.02 0.27 -0.11 -0.08 0.20 -0.06 -0.05 11 6 -0.01 0.01 -0.01 -0.08 0.04 -0.03 -0.10 0.01 -0.02 12 1 0.11 -0.06 -0.03 0.33 -0.11 -0.03 0.16 0.04 0.05 13 1 -0.02 -0.01 0.07 0.06 -0.03 0.17 0.21 -0.05 0.03 14 1 -0.07 0.00 0.09 -0.35 0.12 0.37 -0.31 0.20 0.30 15 8 0.07 0.02 0.12 -0.04 -0.04 -0.06 0.01 0.02 0.05 16 8 0.02 -0.05 -0.05 -0.03 0.05 0.03 0.03 -0.04 -0.02 17 1 -0.03 0.00 0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 18 8 0.00 -0.01 0.00 0.05 -0.05 -0.05 0.04 -0.02 -0.04 19 8 0.01 0.03 -0.01 -0.02 0.00 0.01 -0.04 -0.05 0.02 20 1 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 22 23 24 A A A Frequencies -- 981.9066 996.5597 1031.7176 Red. masses -- 2.0025 2.1607 7.8618 Frc consts -- 1.1375 1.2643 4.9306 IR Inten -- 25.2791 12.3819 8.0590 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.05 0.08 -0.01 -0.09 0.00 0.01 0.51 0.12 2 6 0.03 -0.01 -0.04 0.02 -0.05 -0.02 -0.11 0.10 0.00 3 1 -0.03 -0.26 -0.02 -0.01 -0.14 -0.02 0.14 0.12 0.04 4 1 -0.06 0.18 0.13 0.00 0.00 0.03 0.10 -0.17 0.01 5 6 -0.02 0.01 0.03 -0.03 0.05 0.02 0.03 -0.10 -0.01 6 1 -0.12 -0.24 0.04 -0.06 -0.02 0.02 0.02 -0.18 -0.01 7 6 -0.08 0.15 0.02 -0.06 0.10 0.00 0.08 -0.20 -0.04 8 1 -0.25 -0.03 0.00 -0.10 0.02 -0.01 0.09 -0.16 -0.04 9 6 0.00 0.08 0.02 -0.04 -0.08 0.03 0.02 0.01 -0.05 10 1 -0.19 0.00 0.04 0.01 0.08 0.02 -0.10 0.01 -0.05 11 6 0.03 -0.12 0.02 0.09 0.11 -0.01 -0.04 -0.01 0.03 12 1 -0.28 0.31 0.19 0.15 -0.36 -0.25 -0.14 0.11 0.07 13 1 0.42 -0.07 -0.37 -0.57 0.11 0.32 0.05 0.00 -0.08 14 1 0.13 0.19 -0.15 0.19 -0.39 -0.14 -0.02 0.08 -0.01 15 8 0.00 0.01 0.00 -0.01 0.03 0.03 0.16 -0.22 -0.13 16 8 0.01 -0.01 0.00 0.02 -0.03 -0.02 -0.13 0.19 0.14 17 1 -0.01 0.01 0.00 -0.02 0.00 0.01 0.01 0.03 -0.10 18 8 0.11 -0.04 -0.07 0.11 0.04 -0.08 0.14 0.35 -0.08 19 8 -0.06 -0.04 0.04 -0.08 -0.08 0.06 -0.18 -0.19 0.13 20 1 -0.03 0.01 0.01 -0.03 0.02 -0.01 0.02 0.11 -0.11 25 26 27 A A A Frequencies -- 1036.8958 1089.2959 1121.6294 Red. masses -- 5.4080 3.2898 2.6925 Frc consts -- 3.4258 2.2999 1.9958 IR Inten -- 5.6318 16.3555 2.1511 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.35 -0.12 -0.07 0.11 0.13 -0.03 -0.10 0.02 2 6 0.08 -0.04 0.01 0.00 0.10 0.00 0.03 -0.10 -0.08 3 1 -0.08 0.00 -0.02 -0.02 -0.05 0.02 0.03 -0.36 -0.06 4 1 -0.06 0.13 -0.05 -0.02 0.20 0.16 0.03 -0.06 0.04 5 6 0.04 0.08 -0.05 0.05 -0.19 0.13 -0.07 0.22 -0.01 6 1 0.16 0.31 -0.04 -0.02 -0.57 0.14 -0.23 0.36 -0.04 7 6 -0.02 -0.28 0.00 0.18 0.06 -0.02 0.03 -0.04 0.05 8 1 0.12 -0.27 0.03 -0.10 0.11 -0.06 -0.28 -0.12 0.01 9 6 0.04 0.06 0.00 0.08 -0.09 -0.15 0.12 -0.06 -0.15 10 1 0.11 -0.09 0.00 -0.06 0.02 -0.16 0.21 -0.11 -0.15 11 6 -0.06 -0.05 -0.01 -0.06 0.06 0.13 -0.06 0.03 0.15 12 1 0.00 0.16 0.12 -0.41 0.08 0.08 -0.46 0.15 0.13 13 1 0.30 -0.07 -0.13 -0.28 0.12 -0.02 -0.22 0.11 -0.09 14 1 -0.17 0.23 0.14 0.09 -0.06 -0.11 0.10 0.01 -0.11 15 8 -0.17 0.20 0.11 -0.14 0.09 -0.04 0.06 -0.06 0.02 16 8 0.11 -0.17 -0.12 0.03 -0.05 -0.03 -0.01 0.02 0.02 17 1 -0.04 -0.02 0.04 0.00 -0.02 0.00 0.03 -0.02 -0.01 18 8 0.06 0.23 -0.02 -0.03 0.03 0.00 -0.04 0.00 0.01 19 8 -0.09 -0.09 0.07 0.00 -0.02 0.00 0.01 0.01 -0.01 20 1 0.03 0.08 -0.07 0.00 -0.03 0.00 -0.01 -0.03 0.02 28 29 30 A A A Frequencies -- 1162.0805 1173.6234 1175.4803 Red. masses -- 1.9921 2.2517 2.7434 Frc consts -- 1.5851 1.8273 2.2335 IR Inten -- 4.8910 45.8409 4.7401 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.09 -0.05 -0.01 0.44 0.12 0.14 0.09 -0.17 2 6 -0.04 0.02 0.05 -0.11 -0.04 -0.09 -0.07 0.00 0.10 3 1 0.02 0.23 0.04 0.31 -0.26 0.01 0.05 0.48 0.07 4 1 0.01 -0.09 -0.08 0.20 -0.39 0.10 0.03 -0.26 -0.22 5 6 0.05 -0.07 -0.05 0.20 0.08 0.13 0.12 -0.03 -0.17 6 1 0.24 -0.02 -0.02 0.31 0.22 0.13 0.14 0.07 -0.18 7 6 -0.18 0.04 -0.08 -0.03 0.00 0.03 -0.05 0.00 0.23 8 1 -0.29 0.10 -0.10 -0.28 -0.24 0.01 -0.01 0.06 0.23 9 6 0.14 -0.05 0.05 -0.02 0.00 0.03 -0.07 0.02 -0.14 10 1 0.76 -0.26 0.05 -0.09 0.03 0.03 -0.25 0.05 -0.14 11 6 -0.07 0.03 0.06 0.01 -0.01 -0.03 0.06 -0.01 0.07 12 1 -0.08 0.04 0.06 0.07 -0.01 -0.02 -0.28 0.03 0.03 13 1 -0.01 0.02 0.03 0.04 -0.02 0.03 -0.15 0.07 -0.15 14 1 -0.08 0.04 0.07 -0.03 0.00 0.03 0.23 -0.07 -0.21 15 8 0.00 0.01 0.00 -0.10 0.00 -0.08 -0.02 0.01 0.03 16 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.01 17 1 -0.03 0.03 0.02 0.03 -0.03 0.02 -0.02 0.02 0.03 18 8 0.04 -0.01 -0.02 -0.01 -0.01 0.01 0.04 -0.04 -0.05 19 8 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.02 0.00 20 1 -0.02 0.01 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.02 31 32 33 A A A Frequencies -- 1278.1371 1329.3900 1344.9603 Red. masses -- 1.3419 1.2356 1.3437 Frc consts -- 1.2916 1.2866 1.4321 IR Inten -- 0.6571 2.6547 0.8560 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.03 0.11 -0.05 0.06 0.09 -0.03 0.14 0.10 2 6 0.01 0.01 -0.05 0.01 0.01 -0.04 0.00 0.02 -0.04 3 1 0.00 -0.13 -0.03 -0.01 -0.04 -0.03 0.00 -0.01 -0.03 4 1 0.01 0.07 0.11 -0.02 0.11 0.10 -0.04 0.14 0.11 5 6 -0.03 -0.02 0.08 0.00 -0.07 0.01 0.05 -0.13 -0.01 6 1 0.32 0.22 0.13 -0.03 0.45 -0.03 -0.49 0.63 -0.18 7 6 -0.07 -0.03 0.01 -0.01 -0.05 0.05 0.02 0.05 -0.01 8 1 0.68 0.32 0.09 -0.29 0.71 0.00 0.00 -0.40 0.00 9 6 -0.07 0.03 -0.05 0.07 -0.02 0.02 -0.05 0.01 0.00 10 1 0.30 -0.12 -0.05 -0.30 0.13 0.02 0.19 -0.07 0.00 11 6 0.03 -0.01 0.05 -0.02 0.01 -0.03 0.01 0.00 0.02 12 1 -0.09 -0.02 0.01 0.02 0.05 0.01 0.00 -0.05 -0.02 13 1 -0.03 0.04 -0.13 -0.02 -0.02 0.10 0.04 0.01 -0.06 14 1 0.14 -0.01 -0.13 -0.11 0.03 0.11 0.07 -0.04 -0.07 15 8 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.05 0.05 0.05 18 8 0.01 -0.01 -0.01 0.02 -0.01 -0.04 0.00 0.01 0.01 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 -0.04 -0.04 0.04 0.03 0.04 -0.03 34 35 36 A A A Frequencies -- 1381.4626 1408.3350 1410.9334 Red. masses -- 1.2876 1.1578 1.1534 Frc consts -- 1.4478 1.3529 1.3528 IR Inten -- 11.4451 24.6186 33.9594 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.04 0.08 0.03 0.02 -0.02 -0.01 0.03 0.04 2 6 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 -0.14 -0.02 -0.03 0.01 0.00 0.00 -0.01 0.05 -0.01 4 1 -0.02 0.06 -0.04 -0.03 0.03 -0.01 0.00 0.00 0.02 5 6 -0.11 -0.06 -0.03 -0.01 0.01 0.00 0.01 0.00 0.00 6 1 0.77 0.31 0.11 0.06 -0.02 0.01 -0.05 -0.01 -0.01 7 6 0.05 0.05 0.04 0.03 -0.02 0.01 -0.03 0.02 -0.01 8 1 -0.26 -0.38 0.02 -0.21 0.17 -0.02 0.14 -0.05 0.01 9 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 -0.01 0.00 10 1 -0.06 0.02 0.00 0.06 -0.03 0.00 -0.06 0.02 0.00 11 6 0.01 0.00 -0.01 -0.05 0.04 0.04 0.05 -0.04 -0.04 12 1 -0.04 0.04 0.01 0.19 -0.30 -0.11 -0.20 0.29 0.11 13 1 -0.03 -0.01 0.04 0.35 0.02 -0.22 -0.36 -0.02 0.22 14 1 -0.03 0.00 0.04 0.13 -0.20 -0.21 -0.14 0.20 0.22 15 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.05 -0.06 -0.05 -0.01 0.01 0.01 -0.05 0.06 0.06 18 8 -0.01 0.01 0.01 -0.03 -0.02 -0.02 -0.03 -0.02 -0.01 19 8 0.00 -0.01 0.00 0.01 -0.01 0.04 0.01 -0.01 0.04 20 1 0.02 0.02 -0.02 0.38 0.45 -0.38 0.39 0.47 -0.39 37 38 39 A A A Frequencies -- 1415.2304 1438.7156 1463.7963 Red. masses -- 1.2885 1.6544 1.1216 Frc consts -- 1.5205 2.0177 1.4160 IR Inten -- 5.5532 1.5520 64.9876 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.52 0.25 -0.03 -0.07 -0.03 0.03 0.00 -0.06 2 6 0.03 -0.15 -0.02 -0.01 0.02 0.00 -0.01 0.00 0.00 3 1 -0.10 0.52 -0.10 0.03 -0.08 0.01 0.07 -0.04 0.02 4 1 -0.32 0.42 0.11 0.05 -0.06 0.00 -0.01 0.01 0.00 5 6 0.00 0.04 0.01 0.00 -0.02 0.00 0.02 -0.01 0.00 6 1 0.04 -0.09 0.03 0.03 0.08 0.00 -0.08 0.02 -0.02 7 6 -0.01 0.00 0.00 -0.12 0.05 0.00 -0.03 0.01 0.00 8 1 0.07 -0.06 0.00 0.51 -0.30 0.07 0.09 -0.04 0.01 9 6 0.02 -0.01 0.00 0.16 -0.06 -0.03 0.02 -0.01 0.00 10 1 -0.08 0.02 0.00 -0.55 0.20 -0.03 -0.05 0.02 0.00 11 6 -0.01 0.01 0.00 -0.08 0.06 0.01 0.00 0.01 0.00 12 1 0.01 -0.03 -0.01 0.06 -0.10 -0.05 -0.03 0.01 0.00 13 1 0.04 0.00 0.00 0.30 -0.03 0.03 0.03 -0.01 0.03 14 1 -0.01 -0.04 0.00 -0.04 -0.25 -0.03 -0.02 -0.05 0.02 15 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.05 0.01 16 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.01 0.03 17 1 0.02 -0.02 -0.02 -0.12 0.13 0.12 0.56 -0.61 -0.50 18 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.03 -0.04 0.03 0.02 0.04 -0.02 0.05 0.06 -0.05 40 41 42 A A A Frequencies -- 1478.7562 1486.6526 1494.2243 Red. masses -- 1.0794 1.0465 1.0464 Frc consts -- 1.3907 1.3628 1.3765 IR Inten -- 5.7093 5.5774 10.3870 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.04 0.15 0.06 -0.01 -0.10 -0.40 -0.18 0.50 2 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.03 0.01 -0.03 3 1 -0.11 0.09 -0.03 0.14 0.01 0.03 -0.36 0.30 -0.11 4 1 0.08 -0.08 0.05 -0.03 0.06 0.06 0.29 -0.31 0.18 5 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 0.02 -0.02 6 1 0.00 0.00 -0.01 0.02 0.00 0.00 -0.05 -0.07 -0.03 7 6 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 8 1 0.02 -0.04 0.01 -0.02 0.02 0.00 -0.02 0.01 0.00 9 6 0.03 -0.02 0.00 -0.03 0.01 -0.02 -0.01 0.01 0.00 10 1 -0.08 0.03 -0.01 0.11 -0.03 -0.03 0.04 -0.01 0.00 11 6 -0.06 -0.03 0.02 -0.03 0.00 -0.03 0.00 0.01 -0.01 12 1 0.58 0.05 0.18 0.13 0.46 0.28 -0.12 0.04 -0.01 13 1 -0.28 0.04 -0.04 0.20 -0.18 0.57 0.15 -0.04 0.08 14 1 0.21 0.50 -0.40 0.18 -0.34 -0.30 -0.02 -0.21 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.04 -0.03 -0.02 0.02 0.02 0.04 -0.04 -0.03 18 8 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 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1505.2515 2987.2451 3050.1023 Red. masses -- 1.0515 1.0539 1.0839 Frc consts -- 1.4037 5.5411 5.9413 IR Inten -- 3.9913 18.4679 6.3758 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.30 -0.15 0.00 0.00 0.00 0.03 -0.01 0.02 2 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.55 0.34 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.11 0.08 0.64 0.00 0.00 0.00 -0.03 -0.02 0.01 5 6 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.03 6 1 0.07 -0.02 0.00 0.00 0.00 0.00 0.07 -0.03 -0.39 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 8 1 -0.03 -0.04 -0.01 0.00 0.00 -0.02 -0.10 0.03 0.90 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 11 6 0.01 0.00 0.00 0.00 -0.06 -0.03 0.00 0.00 0.00 12 1 -0.01 -0.07 -0.04 -0.05 -0.15 0.22 0.00 0.02 -0.04 13 1 -0.04 0.03 -0.09 0.16 0.89 0.22 0.00 0.03 0.01 14 1 -0.02 0.06 0.04 -0.18 -0.03 -0.12 0.00 0.00 0.01 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3060.8103 3062.8993 3066.8403 Red. masses -- 1.0398 1.0796 1.0823 Frc consts -- 5.7395 5.9674 5.9978 IR Inten -- 11.0106 13.9506 22.9652 Atom AN X Y Z X Y Z X Y Z 1 1 -0.41 0.18 -0.26 0.03 -0.01 0.02 -0.15 0.06 -0.09 2 6 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 3 1 -0.12 0.05 0.68 0.01 0.00 -0.04 -0.01 0.01 0.08 4 1 0.36 0.24 -0.11 -0.03 -0.02 0.01 0.13 0.09 -0.04 5 6 0.00 0.00 0.02 0.00 0.00 0.01 0.01 -0.01 -0.07 6 1 0.04 -0.02 -0.21 0.01 -0.01 -0.06 -0.17 0.07 0.85 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 8 1 0.01 0.00 -0.05 0.00 0.00 0.03 -0.05 0.01 0.40 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 11 6 0.00 0.00 0.00 0.04 0.06 -0.04 0.00 0.00 0.00 12 1 -0.01 -0.02 0.03 -0.13 -0.42 0.75 -0.01 -0.02 0.04 13 1 0.00 -0.01 0.00 -0.04 -0.29 -0.09 0.00 -0.01 0.00 14 1 -0.02 0.00 -0.01 -0.31 0.00 -0.22 -0.03 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3125.7988 3137.7091 3154.6946 Red. masses -- 1.0986 1.1012 1.1026 Frc consts -- 6.3244 6.3879 6.4652 IR Inten -- 15.4862 16.7612 14.4419 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.54 -0.23 0.32 0.39 -0.18 0.25 2 6 0.00 0.00 0.00 -0.02 0.03 -0.09 -0.09 -0.02 0.01 3 1 0.00 0.00 -0.01 -0.13 0.06 0.67 0.02 -0.02 -0.18 4 1 0.01 0.01 0.00 -0.20 -0.13 0.04 0.67 0.47 -0.20 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 0.01 0.11 0.01 0.00 -0.03 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 0.01 0.00 0.00 0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 0.01 11 6 -0.06 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 -0.20 0.34 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.74 0.03 0.49 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3175.3103 3753.4858 3811.3829 Red. masses -- 1.0879 1.0672 1.0683 Frc consts -- 6.4626 8.8582 9.1431 IR Inten -- 14.2066 85.5266 29.5774 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.02 0.00 0.00 0.00 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 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.05 0.98 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.11 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.04 -0.05 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.59 0.78 -0.20 0.01 0.01 0.00 18 8 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 0.04 0.01 0.05 20 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.64 -0.16 -0.75 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 940.053051391.840462175.49038 X 0.99945 -0.03311 -0.00349 Y 0.03314 0.99942 0.00735 Z 0.00324 -0.00746 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09214 0.06223 0.03981 Rotational constants (GHZ): 1.91983 1.29666 0.82958 Zero-point vibrational energy 428773.3 (Joules/Mol) 102.47929 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.74 83.67 111.80 178.23 251.54 (Kelvin) 263.86 309.55 346.78 352.90 405.41 476.63 490.62 628.41 687.80 704.84 719.07 777.71 848.35 1277.97 1308.70 1363.87 1412.74 1433.83 1484.41 1491.86 1567.25 1613.77 1671.97 1688.58 1691.25 1838.95 1912.69 1935.10 1987.61 2026.28 2030.02 2036.20 2069.99 2106.07 2127.60 2138.96 2149.85 2165.72 4297.97 4388.41 4403.82 4406.82 4412.49 4497.32 4514.46 4538.90 4568.56 5400.42 5483.72 Zero-point correction= 0.163311 (Hartree/Particle) Thermal correction to Energy= 0.175028 Thermal correction to Enthalpy= 0.175972 Thermal correction to Gibbs Free Energy= 0.124862 Sum of electronic and zero-point Energies= -497.673883 Sum of electronic and thermal Energies= -497.662166 Sum of electronic and thermal Enthalpies= -497.661222 Sum of electronic and thermal Free Energies= -497.712332 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.832 40.707 107.572 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.433 Vibrational 108.054 34.746 36.147 Vibration 1 0.594 1.981 5.253 Vibration 2 0.596 1.974 4.519 Vibration 3 0.599 1.964 3.948 Vibration 4 0.610 1.929 3.039 Vibration 5 0.627 1.873 2.383 Vibration 6 0.631 1.862 2.294 Vibration 7 0.645 1.818 2.000 Vibration 8 0.658 1.778 1.795 Vibration 9 0.660 1.771 1.764 Vibration 10 0.681 1.707 1.523 Vibration 11 0.714 1.613 1.254 Vibration 12 0.721 1.594 1.207 Vibration 13 0.797 1.390 0.837 Vibration 14 0.835 1.299 0.715 Vibration 15 0.846 1.272 0.684 Vibration 16 0.855 1.251 0.659 Vibration 17 0.896 1.160 0.564 Vibration 18 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.369651D-57 -57.432208 -132.242547 Total V=0 0.484776D+18 17.685541 40.722463 Vib (Bot) 0.496013D-71 -71.304507 -164.184695 Vib (Bot) 1 0.515540D+01 0.712262 1.640045 Vib (Bot) 2 0.355172D+01 0.550438 1.267431 Vib (Bot) 3 0.265136D+01 0.423468 0.975071 Vib (Bot) 4 0.164819D+01 0.217008 0.499680 Vib (Bot) 5 0.115086D+01 0.061024 0.140513 Vib (Bot) 6 0.109389D+01 0.038973 0.089738 Vib (Bot) 7 0.921244D+00 -0.035625 -0.082031 Vib (Bot) 8 0.813156D+00 -0.089826 -0.206832 Vib (Bot) 9 0.797471D+00 -0.098285 -0.226309 Vib (Bot) 10 0.681690D+00 -0.166413 -0.383181 Vib (Bot) 11 0.563582D+00 -0.249043 -0.573443 Vib (Bot) 12 0.544189D+00 -0.264250 -0.608459 Vib (Bot) 13 0.396816D+00 -0.401411 -0.924282 Vib (Bot) 14 0.350439D+00 -0.455388 -1.048569 Vib (Bot) 15 0.338490D+00 -0.470454 -1.083261 Vib (Bot) 16 0.328919D+00 -0.482911 -1.111944 Vib (Bot) 17 0.292956D+00 -0.533197 -1.227732 Vib (Bot) 18 0.255939D+00 -0.591863 -1.362814 Vib (V=0) 0.650492D+04 3.813242 8.780315 Vib (V=0) 1 0.567959D+01 0.754317 1.736879 Vib (V=0) 2 0.408674D+01 0.611377 1.407747 Vib (V=0) 3 0.319809D+01 0.504891 1.162554 Vib (V=0) 4 0.222237D+01 0.346816 0.798572 Vib (V=0) 5 0.175479D+01 0.244224 0.562347 Vib (V=0) 6 0.170274D+01 0.231149 0.532240 Vib (V=0) 7 0.154818D+01 0.189823 0.437083 Vib (V=0) 8 0.145458D+01 0.162738 0.374717 Vib (V=0) 9 0.144125D+01 0.158741 0.365514 Vib (V=0) 10 0.134540D+01 0.128851 0.296691 Vib (V=0) 11 0.125341D+01 0.098093 0.225867 Vib (V=0) 12 0.123901D+01 0.093076 0.214316 Vib (V=0) 13 0.113833D+01 0.056268 0.129561 Vib (V=0) 14 0.111058D+01 0.045550 0.104882 Vib (V=0) 15 0.110380D+01 0.042891 0.098760 Vib (V=0) 16 0.109849D+01 0.040795 0.093934 Vib (V=0) 17 0.107950D+01 0.033224 0.076500 Vib (V=0) 18 0.106170D+01 0.026001 0.059870 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.603943D+06 5.780996 13.311235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001800 0.000002111 0.000001593 2 6 -0.000002293 0.000001945 -0.000002465 3 1 0.000001760 -0.000001349 0.000000436 4 1 -0.000000544 0.000000827 -0.000000752 5 6 0.000006139 0.000001435 0.000003503 6 1 -0.000000870 -0.000000504 0.000000021 7 6 -0.000001640 0.000008740 0.000003337 8 1 -0.000001466 -0.000002432 -0.000000416 9 6 0.000003240 0.000003554 0.000001568 10 1 -0.000002694 -0.000001898 -0.000000624 11 6 0.000009131 0.000006506 0.000002853 12 1 -0.000005713 -0.000002484 0.000002682 13 1 0.000002799 -0.000006150 -0.000001943 14 1 -0.000004728 -0.000004429 0.000000702 15 8 -0.000010938 0.000000999 -0.000003907 16 8 0.000011535 -0.000004161 -0.000006149 17 1 -0.000000786 0.000003208 0.000001797 18 8 -0.000012382 -0.000014296 0.000003824 19 8 0.000013889 0.000008387 0.000000214 20 1 -0.000002639 -0.000000009 -0.000006275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014296 RMS 0.000005020 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014744 RMS 0.000003407 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 --- 0.00016 0.00151 0.00254 0.00445 0.00552 Eigenvalues --- 0.00733 0.01161 0.01285 0.03029 0.04038 Eigenvalues --- 0.04445 0.04467 0.04729 0.05471 0.05542 Eigenvalues --- 0.05689 0.06020 0.06604 0.07350 0.10915 Eigenvalues --- 0.12004 0.12381 0.12597 0.13059 0.13788 Eigenvalues --- 0.14720 0.15418 0.16908 0.18161 0.18902 Eigenvalues --- 0.19227 0.20337 0.22711 0.25351 0.28299 Eigenvalues --- 0.29021 0.30421 0.31278 0.31589 0.32528 Eigenvalues --- 0.33081 0.33888 0.34048 0.34140 0.34567 Eigenvalues --- 0.34678 0.35055 0.35396 0.35858 0.37782 Eigenvalues --- 0.41572 0.48983 0.50685 0.52097 Angle between quadratic step and forces= 83.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031230 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05795 0.00000 0.00000 0.00000 0.00000 2.05795 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R4 2.86752 0.00000 0.00000 -0.00001 -0.00001 2.86751 R5 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R6 2.91180 0.00000 0.00000 -0.00001 -0.00001 2.91179 R7 2.67790 0.00000 0.00000 0.00002 0.00002 2.67792 R8 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 R9 2.80527 0.00000 0.00000 0.00001 0.00001 2.80528 R10 2.71527 0.00000 0.00000 -0.00003 -0.00003 2.71524 R11 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R12 2.80076 0.00000 0.00000 0.00000 0.00000 2.80076 R13 2.06509 0.00000 0.00000 -0.00002 -0.00002 2.06507 R14 2.07561 0.00001 0.00000 0.00002 0.00002 2.07564 R15 2.05784 0.00000 0.00000 -0.00001 -0.00001 2.05784 R16 2.68565 -0.00001 0.00000 -0.00002 -0.00002 2.68563 R17 1.82843 0.00000 0.00000 0.00000 0.00000 1.82843 R18 2.68470 0.00001 0.00000 0.00005 0.00005 2.68475 R19 1.82093 -0.00001 0.00000 -0.00001 -0.00001 1.82092 A1 1.89541 0.00000 0.00000 -0.00001 -0.00001 1.89540 A2 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A3 1.92844 0.00000 0.00000 -0.00004 -0.00004 1.92840 A4 1.89447 0.00000 0.00000 0.00001 0.00001 1.89448 A5 1.93260 0.00000 0.00000 0.00005 0.00005 1.93265 A6 1.91350 0.00000 0.00000 -0.00001 -0.00001 1.91349 A7 1.93158 0.00000 0.00000 -0.00002 -0.00002 1.93157 A8 1.93748 0.00000 0.00000 0.00000 0.00000 1.93748 A9 1.85334 0.00000 0.00000 0.00002 0.00002 1.85336 A10 1.91148 0.00000 0.00000 0.00003 0.00003 1.91150 A11 1.89345 0.00000 0.00000 -0.00001 -0.00001 1.89344 A12 1.93554 0.00000 0.00000 -0.00002 -0.00002 1.93552 A13 1.88406 0.00000 0.00000 -0.00005 -0.00005 1.88401 A14 1.97890 0.00000 0.00000 0.00001 0.00001 1.97891 A15 1.83503 0.00000 0.00000 0.00000 0.00000 1.83504 A16 1.93713 0.00000 0.00000 0.00000 0.00000 1.93713 A17 1.88035 0.00000 0.00000 0.00001 0.00001 1.88036 A18 1.94281 0.00000 0.00000 0.00003 0.00003 1.94284 A19 2.04413 0.00000 0.00000 -0.00002 -0.00002 2.04412 A20 2.13495 0.00000 0.00000 0.00000 0.00000 2.13495 A21 2.09735 0.00000 0.00000 -0.00002 -0.00002 2.09733 A22 1.93822 -0.00001 0.00000 -0.00003 -0.00003 1.93819 A23 1.95061 0.00001 0.00000 0.00003 0.00003 1.95064 A24 1.95200 0.00000 0.00000 0.00000 0.00000 1.95200 A25 1.85491 0.00000 0.00000 0.00000 0.00000 1.85491 A26 1.89607 0.00000 0.00000 0.00006 0.00006 1.89613 A27 1.86773 0.00000 0.00000 -0.00006 -0.00006 1.86767 A28 1.91524 -0.00001 0.00000 -0.00003 -0.00003 1.91521 A29 1.77732 0.00001 0.00000 0.00005 0.00005 1.77736 A30 1.89078 0.00000 0.00000 -0.00001 -0.00001 1.89077 A31 1.77861 0.00000 0.00000 0.00001 0.00001 1.77861 D1 -1.04857 0.00000 0.00000 0.00040 0.00040 -1.04818 D2 1.07783 0.00000 0.00000 0.00042 0.00042 1.07824 D3 -3.10010 0.00000 0.00000 0.00040 0.00040 -3.09970 D4 3.13386 0.00000 0.00000 0.00040 0.00040 3.13426 D5 -1.02293 0.00000 0.00000 0.00042 0.00042 -1.02251 D6 1.08233 0.00000 0.00000 0.00040 0.00040 1.08274 D7 1.04397 0.00000 0.00000 0.00036 0.00036 1.04433 D8 -3.11282 0.00000 0.00000 0.00038 0.00038 -3.11244 D9 -1.00756 0.00000 0.00000 0.00036 0.00036 -1.00719 D10 1.09069 0.00000 0.00000 0.00016 0.00016 1.09085 D11 -1.06279 0.00000 0.00000 0.00019 0.00019 -1.06260 D12 3.09424 0.00000 0.00000 0.00015 0.00015 3.09439 D13 -3.05440 0.00000 0.00000 0.00015 0.00015 -3.05425 D14 1.07530 0.00000 0.00000 0.00019 0.00019 1.07549 D15 -1.05085 0.00000 0.00000 0.00015 0.00015 -1.05071 D16 -0.96524 0.00000 0.00000 0.00015 0.00015 -0.96509 D17 -3.11872 0.00000 0.00000 0.00018 0.00018 -3.11854 D18 1.03831 0.00000 0.00000 0.00014 0.00014 1.03845 D19 2.68818 0.00000 0.00000 0.00006 0.00006 2.68824 D20 0.61142 0.00000 0.00000 0.00008 0.00008 0.61150 D21 -1.48849 0.00000 0.00000 0.00006 0.00006 -1.48843 D22 -1.06540 0.00000 0.00000 0.00019 0.00019 -1.06521 D23 1.95165 0.00000 0.00000 -0.00011 -0.00011 1.95154 D24 3.09370 0.00000 0.00000 0.00025 0.00025 3.09395 D25 -0.17244 0.00000 0.00000 -0.00004 -0.00004 -0.17248 D26 0.99939 0.00000 0.00000 0.00022 0.00022 0.99961 D27 -2.26675 0.00000 0.00000 -0.00008 -0.00008 -2.26683 D28 -2.90256 0.00000 0.00000 0.00009 0.00009 -2.90247 D29 -0.89643 0.00000 0.00000 0.00003 0.00003 -0.89639 D30 1.23117 0.00000 0.00000 0.00006 0.00006 1.23123 D31 0.75507 0.00000 0.00000 -0.00066 -0.00066 0.75440 D32 -1.31302 0.00000 0.00000 -0.00067 -0.00067 -1.31369 D33 2.87644 0.00000 0.00000 -0.00061 -0.00061 2.87583 D34 -2.51476 0.00000 0.00000 -0.00097 -0.00097 -2.51573 D35 1.70033 0.00000 0.00000 -0.00097 -0.00097 1.69936 D36 -0.39339 0.00000 0.00000 -0.00091 -0.00091 -0.39430 D37 1.29387 0.00000 0.00000 -0.00016 -0.00016 1.29370 D38 -1.65755 0.00000 0.00000 0.00005 0.00005 -1.65750 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001126 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-4.599617D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5174 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5409 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4171 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4845 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4369 -DE/DX = 0.0 ! ! R11 R(9,10) 1.084 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4821 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0928 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0984 -DE/DX = 0.0 ! ! R15 R(11,14) 1.089 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4212 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9676 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4207 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9636 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5989 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7883 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4918 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5452 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7299 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6354 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.6716 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.0095 -DE/DX = 0.0 ! ! A9 A(2,5,15) 106.1884 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.5195 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.4866 -DE/DX = 0.0 ! ! A12 A(7,5,15) 110.8981 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9489 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.3827 -DE/DX = 0.0 ! ! A15 A(5,7,18) 105.1397 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.9893 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.7359 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.315 -DE/DX = 0.0 ! ! A19 A(7,9,10) 117.1202 -DE/DX = 0.0 ! ! A20 A(7,9,11) 122.3236 -DE/DX = 0.0 ! ! A21 A(10,9,11) 120.1694 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.0519 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.7619 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.8415 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.2783 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.6369 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.0133 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.735 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.8329 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.334 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.9068 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.0788 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.7548 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -177.6226 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.5569 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.6094 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 62.0131 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.8149 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.3514 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -57.7289 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.4918 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -60.8937 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 177.2868 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -175.0043 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.6102 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -60.2093 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -55.304 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -178.6895 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 59.491 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 154.0212 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 35.0319 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -85.2844 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -61.043 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 111.8211 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 177.2561 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -9.8798 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 57.2606 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -129.8753 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -166.3044 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -51.3615 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 70.541 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 43.2622 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -75.2307 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 164.808 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -144.0854 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 97.4217 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -22.5396 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 74.1331 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 16 hours 59 minutes 48.6 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 18:38:28 2017.