Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224542/Gau-21147.inp" -scrdir="/scratch/7224542/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 21161. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r012.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.7555 2.58531 0.35683 6 1.83857 1.73098 -0.32439 1 1.20097 1.91937 -1.19583 1 2.87389 1.66393 -0.67232 6 1.4397 0.44643 0.4011 1 2.11935 0.27303 1.24615 6 -0.00654 0.44264 0.93598 1 -0.13565 1.30209 1.60589 1 -0.14498 -0.45262 1.54957 6 -1.07945 0.46147 -0.16753 1 -0.62541 0.29614 -1.14898 6 -1.98537 1.68241 -0.17131 1 -1.38173 2.58096 -0.33894 1 -2.49939 1.79165 0.79033 1 -2.7359 1.61819 -0.96563 8 1.65164 -0.59177 -0.56384 8 1.50361 -1.87485 0.09981 1 0.5694 -2.08446 -0.12128 8 -2.00836 -0.68657 0.00353 8 -1.42657 -1.85645 -0.18312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5282 estimate D2E/DX2 ! ! R5 R(5,6) 1.0982 estimate D2E/DX2 ! ! R6 R(5,7) 1.542 estimate D2E/DX2 ! ! R7 R(5,16) 1.4331 estimate D2E/DX2 ! ! R8 R(7,8) 1.0973 estimate D2E/DX2 ! ! R9 R(7,9) 1.0941 estimate D2E/DX2 ! ! R10 R(7,10) 1.5392 estimate D2E/DX2 ! ! R11 R(10,11) 1.094 estimate D2E/DX2 ! ! R12 R(10,12) 1.5203 estimate D2E/DX2 ! ! R13 R(10,19) 1.4867 estimate D2E/DX2 ! ! R14 R(12,13) 1.0954 estimate D2E/DX2 ! ! R15 R(12,14) 1.0959 estimate D2E/DX2 ! ! R16 R(12,15) 1.0947 estimate D2E/DX2 ! ! R17 R(16,17) 1.4521 estimate D2E/DX2 ! ! R18 R(17,18) 0.9826 estimate D2E/DX2 ! ! R19 R(19,20) 1.3198 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4299 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4901 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.9016 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.9449 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.7204 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2657 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6623 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.3009 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.5176 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.2483 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.1914 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.745 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.6748 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.3731 estimate D2E/DX2 ! ! A15 A(5,7,10) 113.894 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.4761 estimate D2E/DX2 ! ! A17 A(8,7,10) 110.248 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.8968 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.6123 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.2747 estimate D2E/DX2 ! ! A21 A(7,10,19) 110.0962 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.497 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.2323 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.3667 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.3161 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.9386 estimate D2E/DX2 ! ! A27 A(10,12,15) 111.2983 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.12 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.3548 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.723 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.5001 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.5193 estimate D2E/DX2 ! ! A33 A(10,19,20) 113.1282 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -61.4721 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 60.2762 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -177.2562 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.121 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -60.1307 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 62.3369 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.0798 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.8282 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -57.7042 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -57.0528 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -172.3756 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 66.266 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 65.4688 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -49.854 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -171.2125 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -175.4914 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 69.1858 estimate D2E/DX2 ! ! D18 D(16,5,7,10) -52.1726 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 170.9935 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 54.1887 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -64.8849 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 10.0247 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -117.6047 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 124.6895 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 132.4838 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 4.8544 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -112.8514 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -111.0423 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 121.3283 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 3.6225 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 61.6217 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -57.5204 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -178.7222 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -65.5622 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 175.2956 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 54.0938 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -177.5027 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 63.3551 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -57.8467 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -65.9695 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 52.6855 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 169.765 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 96.6206 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.755504 2.585310 0.356832 2 6 0 1.838566 1.730977 -0.324394 3 1 0 1.200972 1.919373 -1.195832 4 1 0 2.873885 1.663927 -0.672323 5 6 0 1.439699 0.446426 0.401102 6 1 0 2.119348 0.273032 1.246151 7 6 0 -0.006540 0.442639 0.935983 8 1 0 -0.135648 1.302093 1.605894 9 1 0 -0.144976 -0.452624 1.549569 10 6 0 -1.079450 0.461474 -0.167529 11 1 0 -0.625411 0.296144 -1.148978 12 6 0 -1.985370 1.682411 -0.171310 13 1 0 -1.381734 2.580961 -0.338942 14 1 0 -2.499391 1.791646 0.790332 15 1 0 -2.735900 1.618188 -0.965625 16 8 0 1.651635 -0.591773 -0.563837 17 8 0 1.503611 -1.874851 0.099812 18 1 0 0.569399 -2.084461 -0.121281 19 8 0 -2.008365 -0.686573 0.003526 20 8 0 -1.426566 -1.856446 -0.183115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095834 0.000000 3 H 1.778129 1.096095 0.000000 4 H 1.777325 1.094274 1.771427 0.000000 5 C 2.162526 1.528238 2.185580 2.165973 0.000000 6 H 2.503977 2.161262 3.084985 2.486857 1.098224 7 C 2.833947 2.579299 2.860675 3.517818 1.541985 8 H 2.604469 2.794186 3.165005 3.791897 2.159956 9 H 3.776703 3.494895 3.869777 4.304662 2.153709 10 C 3.580866 3.186073 2.895376 4.162880 2.582572 11 H 3.629945 2.968142 2.443920 3.787229 2.586506 12 C 3.884366 3.827307 3.355380 4.885050 3.685975 13 H 3.213469 3.330618 2.800416 4.366049 3.614469 14 H 4.349938 4.479304 4.201648 5.570257 4.180616 15 H 4.780892 4.620567 3.955081 5.617633 4.547153 16 O 3.309422 2.342529 2.628378 2.567849 1.433137 17 O 4.474656 3.646113 4.020749 3.872569 2.341621 18 H 4.841714 4.026116 4.193356 4.434492 2.726847 19 O 4.999675 4.555322 4.304562 5.460585 3.651150 20 O 5.490565 4.852901 4.710240 5.579089 3.722903 6 7 8 9 10 6 H 0.000000 7 C 2.155080 0.000000 8 H 2.504673 1.097320 0.000000 9 H 2.397040 1.094143 1.755646 0.000000 10 C 3.502329 1.539230 2.177712 2.158064 0.000000 11 H 3.642922 2.179799 2.973402 2.841413 1.093950 12 C 4.565551 2.584357 2.593177 3.302552 1.520326 13 H 4.482927 2.844119 2.640193 3.781360 2.147786 14 H 4.883309 2.838193 2.547957 3.340129 2.168660 15 H 5.502257 3.528092 3.670686 4.162613 2.172273 16 O 2.059781 2.463537 3.389519 2.777347 2.953847 17 O 2.511300 2.889723 3.879230 2.615791 3.493149 18 H 3.135281 2.799240 3.866390 2.442327 3.033583 19 O 4.416217 2.480302 3.166930 2.432529 1.486659 20 O 4.376184 2.924833 3.852712 2.572039 2.343819 11 12 13 14 15 11 H 0.000000 12 C 2.174180 0.000000 13 H 2.539404 1.095385 0.000000 14 H 3.083707 1.095858 1.774101 0.000000 15 H 2.497115 1.094695 1.775790 1.780283 0.000000 16 O 2.513111 4.307412 4.395241 4.974483 4.929079 17 O 3.287161 4.990051 5.326536 5.472115 5.595528 18 H 2.854998 4.551777 5.061666 5.027198 5.034633 19 O 2.050990 2.375538 3.344657 2.646080 2.603936 20 O 2.491663 3.582724 4.440369 3.925191 3.794701 16 17 18 19 20 16 O 0.000000 17 O 1.452112 0.000000 18 H 1.896103 0.982634 0.000000 19 O 3.704928 3.708807 2.935053 0.000000 20 O 3.349577 2.943862 2.009898 1.319821 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.755503 2.585310 0.356832 2 6 0 1.838565 1.730977 -0.324394 3 1 0 1.200971 1.919373 -1.195832 4 1 0 2.873885 1.663928 -0.672323 5 6 0 1.439699 0.446426 0.401102 6 1 0 2.119348 0.273033 1.246151 7 6 0 -0.006540 0.442639 0.935983 8 1 0 -0.135648 1.302093 1.605894 9 1 0 -0.144976 -0.452624 1.549569 10 6 0 -1.079450 0.461474 -0.167529 11 1 0 -0.625411 0.296144 -1.148978 12 6 0 -1.985370 1.682410 -0.171310 13 1 0 -1.381735 2.580960 -0.338942 14 1 0 -2.499392 1.791645 0.790332 15 1 0 -2.735900 1.618187 -0.965625 16 8 0 1.651635 -0.591773 -0.563837 17 8 0 1.503612 -1.874851 0.099812 18 1 0 0.569400 -2.084461 -0.121281 19 8 0 -2.008365 -0.686574 0.003526 20 8 0 -1.426565 -1.856447 -0.183115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9084562 1.3683821 0.8857530 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 505.5574494008 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 = 505.5445777285 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-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) = -497.866468961 A.U. after 19 cycles NFock= 19 Conv=0.64D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38636 -19.34092 -19.31146 -19.29823 -10.37171 Alpha occ. eigenvalues -- -10.35532 -10.30695 -10.30521 -10.29480 -1.30693 Alpha occ. eigenvalues -- -1.21593 -1.01771 -0.99933 -0.89669 -0.85073 Alpha occ. eigenvalues -- -0.81134 -0.73057 -0.68679 -0.63764 -0.62567 Alpha occ. eigenvalues -- -0.59899 -0.58801 -0.56418 -0.55361 -0.53548 Alpha occ. eigenvalues -- -0.52445 -0.50435 -0.49575 -0.48339 -0.46951 Alpha occ. eigenvalues -- -0.45979 -0.44327 -0.43357 -0.39068 -0.38556 Alpha occ. eigenvalues -- -0.37756 -0.35659 Alpha virt. eigenvalues -- 0.02544 0.03355 0.03678 0.04364 0.05369 Alpha virt. eigenvalues -- 0.05421 0.05800 0.06172 0.06654 0.07808 Alpha virt. eigenvalues -- 0.08345 0.09682 0.10148 0.10769 0.11030 Alpha virt. eigenvalues -- 0.11335 0.11666 0.11954 0.12300 0.12716 Alpha virt. eigenvalues -- 0.13251 0.13528 0.13839 0.14009 0.14375 Alpha virt. eigenvalues -- 0.15201 0.15819 0.16226 0.16620 0.17639 Alpha virt. eigenvalues -- 0.17841 0.18581 0.19131 0.19638 0.20197 Alpha virt. eigenvalues -- 0.21013 0.21599 0.21713 0.22023 0.22563 Alpha virt. eigenvalues -- 0.23238 0.24098 0.24502 0.24780 0.24835 Alpha virt. eigenvalues -- 0.25756 0.26219 0.26351 0.27182 0.27449 Alpha virt. eigenvalues -- 0.28132 0.29016 0.29561 0.30060 0.30353 Alpha virt. eigenvalues -- 0.31255 0.31421 0.31665 0.32220 0.32379 Alpha virt. eigenvalues -- 0.32854 0.33499 0.33696 0.33987 0.34966 Alpha virt. eigenvalues -- 0.35770 0.36081 0.36477 0.37366 0.37687 Alpha virt. eigenvalues -- 0.37959 0.38398 0.39405 0.39564 0.40063 Alpha virt. eigenvalues -- 0.40221 0.40374 0.41250 0.41666 0.42413 Alpha virt. eigenvalues -- 0.42833 0.43450 0.44155 0.44480 0.44745 Alpha virt. eigenvalues -- 0.44850 0.45975 0.46287 0.47176 0.47404 Alpha virt. eigenvalues -- 0.47779 0.48491 0.49295 0.49532 0.49654 Alpha virt. eigenvalues -- 0.50501 0.51410 0.52204 0.53066 0.53460 Alpha virt. eigenvalues -- 0.53615 0.53633 0.54225 0.54890 0.55365 Alpha virt. eigenvalues -- 0.56001 0.56500 0.57510 0.58003 0.58328 Alpha virt. eigenvalues -- 0.58568 0.59349 0.59753 0.60522 0.60816 Alpha virt. eigenvalues -- 0.61216 0.62218 0.63273 0.63442 0.64873 Alpha virt. eigenvalues -- 0.65057 0.65885 0.67354 0.68190 0.68376 Alpha virt. eigenvalues -- 0.68920 0.70931 0.71471 0.71931 0.72845 Alpha virt. eigenvalues -- 0.73522 0.74361 0.75334 0.76215 0.76871 Alpha virt. eigenvalues -- 0.77496 0.77664 0.78517 0.79861 0.80024 Alpha virt. eigenvalues -- 0.80253 0.80294 0.81391 0.82304 0.82993 Alpha virt. eigenvalues -- 0.83300 0.83554 0.84485 0.85134 0.86022 Alpha virt. eigenvalues -- 0.86426 0.87239 0.88003 0.88127 0.88633 Alpha virt. eigenvalues -- 0.88852 0.89960 0.90667 0.91278 0.91904 Alpha virt. eigenvalues -- 0.92905 0.93212 0.93927 0.94970 0.95580 Alpha virt. eigenvalues -- 0.96087 0.96473 0.97332 0.97957 0.98851 Alpha virt. eigenvalues -- 0.99359 0.99961 0.99965 1.00937 1.01164 Alpha virt. eigenvalues -- 1.01247 1.02189 1.03229 1.03902 1.04433 Alpha virt. eigenvalues -- 1.05119 1.06289 1.06877 1.07634 1.08175 Alpha virt. eigenvalues -- 1.09260 1.09596 1.10205 1.11486 1.11872 Alpha virt. eigenvalues -- 1.12691 1.13111 1.13961 1.14478 1.15037 Alpha virt. eigenvalues -- 1.15882 1.16196 1.16892 1.17825 1.18236 Alpha virt. eigenvalues -- 1.19080 1.19495 1.20182 1.21528 1.23018 Alpha virt. eigenvalues -- 1.23183 1.23772 1.24974 1.25622 1.26863 Alpha virt. eigenvalues -- 1.28283 1.28530 1.29843 1.30568 1.31711 Alpha virt. eigenvalues -- 1.31865 1.32116 1.33475 1.34150 1.34783 Alpha virt. eigenvalues -- 1.35924 1.36044 1.37616 1.38346 1.39101 Alpha virt. eigenvalues -- 1.39218 1.39986 1.41975 1.42540 1.43042 Alpha virt. eigenvalues -- 1.43688 1.43755 1.44805 1.45991 1.46724 Alpha virt. eigenvalues -- 1.47341 1.47717 1.48376 1.49044 1.49468 Alpha virt. eigenvalues -- 1.51591 1.51876 1.53730 1.54051 1.54876 Alpha virt. eigenvalues -- 1.55956 1.56397 1.56603 1.57264 1.57520 Alpha virt. eigenvalues -- 1.58243 1.58918 1.60215 1.60841 1.61100 Alpha virt. eigenvalues -- 1.62103 1.62840 1.63795 1.64966 1.66008 Alpha virt. eigenvalues -- 1.66377 1.66602 1.68063 1.69165 1.69720 Alpha virt. eigenvalues -- 1.70539 1.70747 1.71751 1.72412 1.73220 Alpha virt. eigenvalues -- 1.73792 1.74506 1.75563 1.76957 1.77628 Alpha virt. eigenvalues -- 1.78476 1.79203 1.79685 1.80165 1.80794 Alpha virt. eigenvalues -- 1.81790 1.82324 1.82816 1.83404 1.85122 Alpha virt. eigenvalues -- 1.86161 1.87063 1.88043 1.89308 1.89837 Alpha virt. eigenvalues -- 1.90938 1.91884 1.92921 1.93846 1.95196 Alpha virt. eigenvalues -- 1.95972 1.96425 1.97700 1.98972 1.99957 Alpha virt. eigenvalues -- 2.00315 2.01309 2.02206 2.03531 2.05014 Alpha virt. eigenvalues -- 2.06477 2.06834 2.08306 2.09113 2.09714 Alpha virt. eigenvalues -- 2.10787 2.11584 2.12479 2.14150 2.14900 Alpha virt. eigenvalues -- 2.16389 2.16981 2.18371 2.18585 2.19640 Alpha virt. eigenvalues -- 2.20550 2.21857 2.23483 2.23980 2.25096 Alpha virt. eigenvalues -- 2.26064 2.27195 2.28636 2.29847 2.31620 Alpha virt. eigenvalues -- 2.31950 2.32261 2.33297 2.35946 2.36524 Alpha virt. eigenvalues -- 2.37208 2.40126 2.42210 2.42520 2.43491 Alpha virt. eigenvalues -- 2.44423 2.46805 2.48295 2.49557 2.49729 Alpha virt. eigenvalues -- 2.52157 2.52458 2.54239 2.55980 2.56970 Alpha virt. eigenvalues -- 2.59292 2.60778 2.62345 2.63923 2.64691 Alpha virt. eigenvalues -- 2.68359 2.70339 2.70523 2.71386 2.73867 Alpha virt. eigenvalues -- 2.74289 2.76980 2.77291 2.78583 2.82088 Alpha virt. eigenvalues -- 2.82341 2.84647 2.86951 2.88051 2.89822 Alpha virt. eigenvalues -- 2.91935 2.95253 2.96272 2.97089 3.00700 Alpha virt. eigenvalues -- 3.01551 3.03142 3.05587 3.07829 3.12355 Alpha virt. eigenvalues -- 3.13869 3.15726 3.17810 3.18642 3.19293 Alpha virt. eigenvalues -- 3.21787 3.24167 3.25892 3.26194 3.27480 Alpha virt. eigenvalues -- 3.28245 3.30509 3.31899 3.33676 3.35361 Alpha virt. eigenvalues -- 3.36531 3.38402 3.40517 3.41706 3.42015 Alpha virt. eigenvalues -- 3.44148 3.44535 3.46441 3.47432 3.47995 Alpha virt. eigenvalues -- 3.48880 3.50536 3.50972 3.53862 3.54423 Alpha virt. eigenvalues -- 3.55854 3.57250 3.58484 3.58944 3.61368 Alpha virt. eigenvalues -- 3.63328 3.64212 3.64627 3.65214 3.66465 Alpha virt. eigenvalues -- 3.66636 3.68953 3.70944 3.72387 3.73226 Alpha virt. eigenvalues -- 3.74238 3.76027 3.76546 3.78591 3.79651 Alpha virt. eigenvalues -- 3.81327 3.81797 3.84559 3.85349 3.86576 Alpha virt. eigenvalues -- 3.87840 3.90010 3.90574 3.92093 3.92907 Alpha virt. eigenvalues -- 3.94264 3.95113 3.98616 3.99115 4.00215 Alpha virt. eigenvalues -- 4.01522 4.02231 4.03466 4.04763 4.06299 Alpha virt. eigenvalues -- 4.06993 4.08459 4.09372 4.10077 4.11038 Alpha virt. eigenvalues -- 4.13582 4.14331 4.14966 4.17442 4.18210 Alpha virt. eigenvalues -- 4.19035 4.21738 4.22109 4.23522 4.24742 Alpha virt. eigenvalues -- 4.27073 4.29677 4.32245 4.33078 4.34573 Alpha virt. eigenvalues -- 4.35648 4.37312 4.38579 4.39887 4.42207 Alpha virt. eigenvalues -- 4.42850 4.44974 4.46737 4.48030 4.49023 Alpha virt. eigenvalues -- 4.50613 4.51052 4.51567 4.54015 4.56929 Alpha virt. eigenvalues -- 4.57145 4.59076 4.60403 4.61652 4.63592 Alpha virt. eigenvalues -- 4.64041 4.67185 4.67860 4.69206 4.70681 Alpha virt. eigenvalues -- 4.73359 4.75227 4.76142 4.77337 4.78540 Alpha virt. eigenvalues -- 4.81651 4.83306 4.84493 4.85926 4.88243 Alpha virt. eigenvalues -- 4.90632 4.91223 4.92929 4.94006 4.96093 Alpha virt. eigenvalues -- 4.96570 4.97973 4.98726 5.02520 5.03720 Alpha virt. eigenvalues -- 5.05861 5.07699 5.08634 5.09091 5.12081 Alpha virt. eigenvalues -- 5.12676 5.13452 5.15916 5.16294 5.17617 Alpha virt. eigenvalues -- 5.21053 5.21582 5.23140 5.23959 5.25960 Alpha virt. eigenvalues -- 5.27286 5.28618 5.29088 5.31811 5.33045 Alpha virt. eigenvalues -- 5.36710 5.38835 5.39897 5.41388 5.43999 Alpha virt. eigenvalues -- 5.47273 5.48841 5.51043 5.53887 5.55704 Alpha virt. eigenvalues -- 5.59245 5.62282 5.63194 5.66321 5.69304 Alpha virt. eigenvalues -- 5.72588 5.75330 5.81081 5.82366 5.86725 Alpha virt. eigenvalues -- 5.87419 5.88521 5.91063 5.93396 5.95375 Alpha virt. eigenvalues -- 5.97063 5.98985 6.03835 6.05867 6.07042 Alpha virt. eigenvalues -- 6.14831 6.21236 6.27205 6.30602 6.31970 Alpha virt. eigenvalues -- 6.35521 6.39170 6.42048 6.43373 6.45667 Alpha virt. eigenvalues -- 6.48561 6.50207 6.52333 6.53696 6.56773 Alpha virt. eigenvalues -- 6.58017 6.58499 6.60188 6.61355 6.63437 Alpha virt. eigenvalues -- 6.66172 6.68812 6.72185 6.74885 6.78691 Alpha virt. eigenvalues -- 6.79582 6.81857 6.86857 6.89221 6.92087 Alpha virt. eigenvalues -- 6.93042 6.96379 6.97971 7.02176 7.03501 Alpha virt. eigenvalues -- 7.04295 7.10784 7.11473 7.12619 7.15014 Alpha virt. eigenvalues -- 7.21635 7.24480 7.25481 7.30283 7.36136 Alpha virt. eigenvalues -- 7.39649 7.42377 7.46554 7.60537 7.74356 Alpha virt. eigenvalues -- 7.77866 7.82015 7.94894 8.20643 8.36191 Alpha virt. eigenvalues -- 8.39515 13.55632 14.75947 15.02723 15.47014 Alpha virt. eigenvalues -- 17.31517 17.44312 17.76681 18.43688 19.02825 Beta occ. eigenvalues -- -19.37693 -19.32454 -19.31139 -19.29822 -10.37206 Beta occ. eigenvalues -- -10.35531 -10.30674 -10.30522 -10.29480 -1.27782 Beta occ. eigenvalues -- -1.21581 -1.01544 -0.97409 -0.88703 -0.84418 Beta occ. eigenvalues -- -0.81092 -0.72618 -0.68357 -0.62307 -0.62117 Beta occ. eigenvalues -- -0.58253 -0.57747 -0.55109 -0.54219 -0.52811 Beta occ. eigenvalues -- -0.50914 -0.50249 -0.48924 -0.48132 -0.46858 Beta occ. eigenvalues -- -0.44634 -0.43963 -0.43000 -0.37814 -0.37417 Beta occ. eigenvalues -- -0.35597 Beta virt. eigenvalues -- -0.05249 0.02543 0.03367 0.03676 0.04387 Beta virt. eigenvalues -- 0.05370 0.05441 0.05848 0.06249 0.06673 Beta virt. eigenvalues -- 0.07836 0.08365 0.09696 0.10180 0.10797 Beta virt. eigenvalues -- 0.11069 0.11394 0.11725 0.11982 0.12332 Beta virt. eigenvalues -- 0.12863 0.13267 0.13602 0.14020 0.14174 Beta virt. eigenvalues -- 0.14435 0.15319 0.15856 0.16320 0.16624 Beta virt. eigenvalues -- 0.17707 0.17909 0.18741 0.19173 0.19672 Beta virt. eigenvalues -- 0.20382 0.21078 0.21747 0.22025 0.22215 Beta virt. eigenvalues -- 0.22601 0.23258 0.24107 0.24796 0.24886 Beta virt. eigenvalues -- 0.25164 0.25818 0.26250 0.26370 0.27322 Beta virt. eigenvalues -- 0.27552 0.28290 0.29075 0.29613 0.30117 Beta virt. eigenvalues -- 0.30406 0.31298 0.31452 0.31666 0.32272 Beta virt. eigenvalues -- 0.32420 0.32931 0.33560 0.33728 0.34010 Beta virt. eigenvalues -- 0.34972 0.35822 0.36122 0.36503 0.37375 Beta virt. eigenvalues -- 0.37693 0.38008 0.38438 0.39421 0.39620 Beta virt. eigenvalues -- 0.40090 0.40255 0.40416 0.41258 0.41679 Beta virt. eigenvalues -- 0.42440 0.42826 0.43477 0.44193 0.44506 Beta virt. eigenvalues -- 0.44763 0.44883 0.45988 0.46305 0.47201 Beta virt. eigenvalues -- 0.47425 0.47796 0.48542 0.49315 0.49573 Beta virt. eigenvalues -- 0.49688 0.50504 0.51490 0.52226 0.53081 Beta virt. eigenvalues -- 0.53495 0.53623 0.53661 0.54235 0.54895 Beta virt. eigenvalues -- 0.55364 0.56035 0.56520 0.57573 0.58064 Beta virt. eigenvalues -- 0.58353 0.58594 0.59364 0.59768 0.60554 Beta virt. eigenvalues -- 0.60833 0.61230 0.62258 0.63277 0.63665 Beta virt. eigenvalues -- 0.64889 0.65112 0.65908 0.67440 0.68186 Beta virt. eigenvalues -- 0.68396 0.68923 0.70968 0.71549 0.71967 Beta virt. eigenvalues -- 0.72913 0.73533 0.74493 0.75374 0.76398 Beta virt. eigenvalues -- 0.77136 0.77683 0.77871 0.78756 0.79914 Beta virt. eigenvalues -- 0.80047 0.80279 0.80474 0.81403 0.82325 Beta virt. eigenvalues -- 0.83020 0.83476 0.83725 0.84573 0.85204 Beta virt. eigenvalues -- 0.86071 0.86453 0.87289 0.88104 0.88189 Beta virt. eigenvalues -- 0.88735 0.88893 0.89988 0.90719 0.91386 Beta virt. eigenvalues -- 0.91946 0.93060 0.93331 0.93979 0.95004 Beta virt. eigenvalues -- 0.95671 0.96119 0.96524 0.97392 0.98005 Beta virt. eigenvalues -- 0.98895 0.99455 0.99972 1.00087 1.00971 Beta virt. eigenvalues -- 1.01177 1.01272 1.02285 1.03320 1.03993 Beta virt. eigenvalues -- 1.04576 1.05160 1.06360 1.06940 1.07731 Beta virt. eigenvalues -- 1.08225 1.09277 1.09693 1.10355 1.11541 Beta virt. eigenvalues -- 1.11955 1.12742 1.13142 1.14066 1.14527 Beta virt. eigenvalues -- 1.15115 1.15938 1.16238 1.16916 1.17913 Beta virt. eigenvalues -- 1.18263 1.19232 1.19534 1.20210 1.21547 Beta virt. eigenvalues -- 1.23058 1.23210 1.23882 1.25107 1.25654 Beta virt. eigenvalues -- 1.26873 1.28425 1.28557 1.29886 1.30615 Beta virt. eigenvalues -- 1.31785 1.31889 1.32225 1.33528 1.34198 Beta virt. eigenvalues -- 1.34871 1.35969 1.36103 1.37761 1.38350 Beta virt. eigenvalues -- 1.39236 1.39318 1.39995 1.42004 1.42627 Beta virt. eigenvalues -- 1.43119 1.43707 1.43948 1.44857 1.46098 Beta virt. eigenvalues -- 1.46807 1.47379 1.47768 1.48434 1.49210 Beta virt. eigenvalues -- 1.49615 1.51646 1.51928 1.53793 1.54206 Beta virt. eigenvalues -- 1.54912 1.56012 1.56419 1.56637 1.57307 Beta virt. eigenvalues -- 1.57609 1.58318 1.58978 1.60258 1.60917 Beta virt. eigenvalues -- 1.61176 1.62169 1.62905 1.63845 1.65032 Beta virt. eigenvalues -- 1.66084 1.66446 1.66630 1.68110 1.69242 Beta virt. eigenvalues -- 1.69820 1.70627 1.70794 1.71802 1.72518 Beta virt. eigenvalues -- 1.73312 1.73876 1.74543 1.75668 1.76987 Beta virt. eigenvalues -- 1.77681 1.78524 1.79251 1.79719 1.80304 Beta virt. eigenvalues -- 1.80970 1.81933 1.82361 1.82851 1.83441 Beta virt. eigenvalues -- 1.85234 1.86322 1.87153 1.88099 1.89488 Beta virt. eigenvalues -- 1.89913 1.91019 1.92057 1.93110 1.93909 Beta virt. eigenvalues -- 1.95242 1.96105 1.96626 1.97811 1.99157 Beta virt. eigenvalues -- 2.00303 2.00602 2.01423 2.02389 2.03721 Beta virt. eigenvalues -- 2.05103 2.06568 2.07206 2.08443 2.09276 Beta virt. eigenvalues -- 2.09986 2.10951 2.11776 2.12586 2.14561 Beta virt. eigenvalues -- 2.15248 2.16653 2.17227 2.18564 2.19025 Beta virt. eigenvalues -- 2.20294 2.20887 2.22148 2.23818 2.24303 Beta virt. eigenvalues -- 2.25463 2.26190 2.27348 2.29038 2.30119 Beta virt. eigenvalues -- 2.32204 2.32355 2.32591 2.33447 2.36169 Beta virt. eigenvalues -- 2.36744 2.37401 2.40224 2.42373 2.42743 Beta virt. eigenvalues -- 2.43838 2.44702 2.47055 2.48607 2.49824 Beta virt. eigenvalues -- 2.50018 2.52408 2.52718 2.54462 2.56107 Beta virt. eigenvalues -- 2.57145 2.59660 2.60909 2.62647 2.64072 Beta virt. eigenvalues -- 2.64902 2.68594 2.70629 2.70893 2.71777 Beta virt. eigenvalues -- 2.74133 2.74556 2.77220 2.77469 2.78679 Beta virt. eigenvalues -- 2.82357 2.82577 2.84968 2.87026 2.88443 Beta virt. eigenvalues -- 2.90019 2.92096 2.95305 2.96327 2.97178 Beta virt. eigenvalues -- 3.01005 3.01875 3.03312 3.05881 3.08058 Beta virt. eigenvalues -- 3.12465 3.14031 3.15835 3.17949 3.19032 Beta virt. eigenvalues -- 3.19713 3.22174 3.24286 3.26302 3.26434 Beta virt. eigenvalues -- 3.27703 3.28471 3.30786 3.32185 3.33958 Beta virt. eigenvalues -- 3.35629 3.36658 3.38791 3.40569 3.41827 Beta virt. eigenvalues -- 3.42127 3.44205 3.44617 3.46613 3.47457 Beta virt. eigenvalues -- 3.48035 3.49019 3.50599 3.50995 3.53920 Beta virt. eigenvalues -- 3.54501 3.55964 3.57346 3.58512 3.59041 Beta virt. eigenvalues -- 3.61447 3.63402 3.64248 3.64665 3.65255 Beta virt. eigenvalues -- 3.66501 3.66671 3.68993 3.70994 3.72463 Beta virt. eigenvalues -- 3.73272 3.74277 3.76065 3.76582 3.78671 Beta virt. eigenvalues -- 3.79698 3.81388 3.81862 3.84646 3.85413 Beta virt. eigenvalues -- 3.86644 3.87901 3.90065 3.90615 3.92194 Beta virt. eigenvalues -- 3.92942 3.94350 3.95134 3.98739 3.99196 Beta virt. eigenvalues -- 4.00311 4.01588 4.02302 4.03520 4.04811 Beta virt. eigenvalues -- 4.06379 4.07098 4.08544 4.09498 4.10182 Beta virt. eigenvalues -- 4.11111 4.13627 4.14509 4.15087 4.17560 Beta virt. eigenvalues -- 4.18283 4.19185 4.21766 4.22257 4.24086 Beta virt. eigenvalues -- 4.24919 4.27531 4.29743 4.32357 4.33538 Beta virt. eigenvalues -- 4.34683 4.36206 4.37403 4.38701 4.40120 Beta virt. eigenvalues -- 4.42550 4.42978 4.45087 4.46985 4.48901 Beta virt. eigenvalues -- 4.49359 4.50660 4.51612 4.51784 4.54117 Beta virt. eigenvalues -- 4.57043 4.57298 4.59156 4.60830 4.61880 Beta virt. eigenvalues -- 4.63900 4.64232 4.67334 4.68010 4.69865 Beta virt. eigenvalues -- 4.71042 4.73556 4.75334 4.76320 4.77619 Beta virt. eigenvalues -- 4.78745 4.81734 4.83517 4.84828 4.86180 Beta virt. eigenvalues -- 4.88483 4.90783 4.91268 4.93017 4.94119 Beta virt. eigenvalues -- 4.96136 4.96828 4.98099 4.98812 5.02556 Beta virt. eigenvalues -- 5.03803 5.06010 5.07856 5.08678 5.09179 Beta virt. eigenvalues -- 5.12130 5.12720 5.13505 5.15949 5.16412 Beta virt. eigenvalues -- 5.17757 5.21105 5.21646 5.23166 5.24018 Beta virt. eigenvalues -- 5.25982 5.27362 5.28663 5.29163 5.31868 Beta virt. eigenvalues -- 5.33095 5.36778 5.38879 5.39936 5.41467 Beta virt. eigenvalues -- 5.44064 5.47305 5.48913 5.51124 5.54022 Beta virt. eigenvalues -- 5.55757 5.59417 5.62349 5.63285 5.66448 Beta virt. eigenvalues -- 5.69534 5.72814 5.75412 5.81288 5.82628 Beta virt. eigenvalues -- 5.87096 5.87505 5.88728 5.91219 5.94160 Beta virt. eigenvalues -- 5.96326 5.97130 6.00544 6.04601 6.05993 Beta virt. eigenvalues -- 6.07352 6.15137 6.22720 6.27848 6.31518 Beta virt. eigenvalues -- 6.34307 6.36796 6.40132 6.43700 6.44611 Beta virt. eigenvalues -- 6.47669 6.49281 6.50411 6.53543 6.53907 Beta virt. eigenvalues -- 6.56963 6.58362 6.59288 6.61001 6.62839 Beta virt. eigenvalues -- 6.64839 6.66448 6.71217 6.72474 6.76187 Beta virt. eigenvalues -- 6.78987 6.80370 6.84479 6.89803 6.91563 Beta virt. eigenvalues -- 6.92878 6.96677 6.97204 6.98243 7.03854 Beta virt. eigenvalues -- 7.03953 7.05201 7.11111 7.12868 7.15144 Beta virt. eigenvalues -- 7.15806 7.22578 7.26036 7.27892 7.30401 Beta virt. eigenvalues -- 7.37487 7.40082 7.43412 7.48650 7.60600 Beta virt. eigenvalues -- 7.74439 7.78271 7.82690 7.96121 8.20675 Beta virt. eigenvalues -- 8.36891 8.39799 13.58465 14.77270 15.02907 Beta virt. eigenvalues -- 15.47041 17.31514 17.44320 17.76691 18.43682 Beta virt. eigenvalues -- 19.02839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.371282 0.363411 -0.008206 -0.013486 0.021153 -0.005726 2 C 0.363411 6.062092 0.335305 0.508810 -0.242298 -0.161951 3 H -0.008206 0.335305 0.419036 -0.022283 -0.002017 -0.005911 4 H -0.013486 0.508810 -0.022283 0.442569 -0.091558 -0.025014 5 C 0.021153 -0.242298 -0.002017 -0.091558 5.621297 0.399052 6 H -0.005726 -0.161951 -0.005911 -0.025014 0.399052 0.600527 7 C 0.000965 0.101671 -0.036329 0.005062 -0.071362 -0.089443 8 H -0.030550 0.025350 0.013571 0.005826 -0.107406 -0.012353 9 H 0.010927 0.027046 0.001480 -0.001884 -0.040072 -0.067791 10 C 0.003139 -0.081862 -0.004308 -0.000613 0.131087 0.054303 11 H 0.001518 -0.002788 -0.001182 -0.001728 0.027618 0.006815 12 C -0.001134 0.010240 -0.000292 0.002006 -0.031339 -0.001637 13 H 0.001168 0.003040 -0.000673 -0.000058 0.003913 -0.000405 14 H -0.000092 -0.001586 -0.002501 0.000302 0.006719 0.000580 15 H -0.000391 -0.000792 -0.000161 0.000046 -0.006847 0.000119 16 O -0.003607 0.070546 0.019297 0.019632 -0.053947 -0.139079 17 O 0.001087 -0.011324 -0.001990 -0.002543 -0.029671 -0.016654 18 H 0.000577 0.005248 -0.000174 -0.000514 -0.017857 0.005029 19 O -0.000319 0.004433 0.001074 -0.000183 -0.003076 -0.002585 20 O 0.000494 -0.002244 -0.000988 -0.000218 0.005533 0.000480 7 8 9 10 11 12 1 H 0.000965 -0.030550 0.010927 0.003139 0.001518 -0.001134 2 C 0.101671 0.025350 0.027046 -0.081862 -0.002788 0.010240 3 H -0.036329 0.013571 0.001480 -0.004308 -0.001182 -0.000292 4 H 0.005062 0.005826 -0.001884 -0.000613 -0.001728 0.002006 5 C -0.071362 -0.107406 -0.040072 0.131087 0.027618 -0.031339 6 H -0.089443 -0.012353 -0.067791 0.054303 0.006815 -0.001637 7 C 6.029986 0.273459 0.554356 -0.263672 0.005913 0.012739 8 H 0.273459 0.880553 -0.229158 -0.158317 -0.013221 -0.008503 9 H 0.554356 -0.229158 0.863563 -0.157916 0.003226 -0.010144 10 C -0.263672 -0.158317 -0.157916 6.107696 0.330427 -0.319521 11 H 0.005913 -0.013221 0.003226 0.330427 0.528850 -0.134942 12 C 0.012739 -0.008503 -0.010144 -0.319521 -0.134942 6.302328 13 H -0.001242 -0.006858 0.011292 -0.024734 0.011240 0.342133 14 H -0.044922 -0.024678 -0.009869 0.013314 -0.010588 0.407293 15 H 0.000358 0.010995 -0.006873 -0.064206 -0.039198 0.497652 16 O 0.019161 0.008157 0.000713 0.012534 -0.038852 -0.007767 17 O -0.016598 0.013793 -0.002336 -0.001492 0.001540 -0.000691 18 H 0.009173 0.004986 -0.022789 0.015310 0.005585 0.001852 19 O 0.049827 0.020881 0.026614 -0.216679 -0.067200 0.047241 20 O 0.027929 0.019295 -0.045564 -0.101342 0.034036 -0.001307 13 14 15 16 17 18 1 H 0.001168 -0.000092 -0.000391 -0.003607 0.001087 0.000577 2 C 0.003040 -0.001586 -0.000792 0.070546 -0.011324 0.005248 3 H -0.000673 -0.002501 -0.000161 0.019297 -0.001990 -0.000174 4 H -0.000058 0.000302 0.000046 0.019632 -0.002543 -0.000514 5 C 0.003913 0.006719 -0.006847 -0.053947 -0.029671 -0.017857 6 H -0.000405 0.000580 0.000119 -0.139079 -0.016654 0.005029 7 C -0.001242 -0.044922 0.000358 0.019161 -0.016598 0.009173 8 H -0.006858 -0.024678 0.010995 0.008157 0.013793 0.004986 9 H 0.011292 -0.009869 -0.006873 0.000713 -0.002336 -0.022789 10 C -0.024734 0.013314 -0.064206 0.012534 -0.001492 0.015310 11 H 0.011240 -0.010588 -0.039198 -0.038852 0.001540 0.005585 12 C 0.342133 0.407293 0.497652 -0.007767 -0.000691 0.001852 13 H 0.369346 -0.022541 -0.021515 0.001018 -0.000312 -0.000500 14 H -0.022541 0.402357 0.012223 -0.001474 -0.000118 0.000146 15 H -0.021515 0.012223 0.408824 0.000257 -0.000301 0.000089 16 O 0.001018 -0.001474 0.000257 8.725260 -0.183721 0.032607 17 O -0.000312 -0.000118 -0.000301 -0.183721 8.593410 0.155013 18 H -0.000500 0.000146 0.000089 0.032607 0.155013 0.490413 19 O -0.000562 0.008868 0.029087 0.015735 0.001368 -0.006895 20 O -0.000327 -0.005796 -0.003733 0.003737 -0.029875 0.002119 19 20 1 H -0.000319 0.000494 2 C 0.004433 -0.002244 3 H 0.001074 -0.000988 4 H -0.000183 -0.000218 5 C -0.003076 0.005533 6 H -0.002585 0.000480 7 C 0.049827 0.027929 8 H 0.020881 0.019295 9 H 0.026614 -0.045564 10 C -0.216679 -0.101342 11 H -0.067200 0.034036 12 C 0.047241 -0.001307 13 H -0.000562 -0.000327 14 H 0.008868 -0.005796 15 H 0.029087 -0.003733 16 O 0.015735 0.003737 17 O 0.001368 -0.029875 18 H -0.006895 0.002119 19 O 8.638556 -0.255217 20 O -0.255217 8.714268 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000150 0.001833 0.000510 0.000381 -0.001491 -0.000092 2 C 0.001833 0.003020 0.000303 0.000796 -0.002384 -0.002137 3 H 0.000510 0.000303 -0.000181 0.000649 -0.001909 -0.001181 4 H 0.000381 0.000796 0.000649 0.000504 -0.002448 -0.000994 5 C -0.001491 -0.002384 -0.001909 -0.002448 0.010570 0.008618 6 H -0.000092 -0.002137 -0.001181 -0.000994 0.008618 0.003301 7 C 0.000999 0.001136 0.001766 0.000614 -0.005105 -0.004215 8 H -0.001263 -0.011104 -0.002652 -0.000492 0.011312 0.006845 9 H 0.000530 0.006260 0.002046 0.000439 -0.012711 -0.009212 10 C -0.001301 0.003226 0.001463 0.000262 -0.008732 -0.000003 11 H -0.000572 -0.000226 0.000167 -0.000433 0.002414 0.001417 12 C 0.000483 0.000194 -0.000561 0.000178 0.000607 -0.000356 13 H 0.000091 -0.000009 0.000446 0.000033 -0.001113 -0.000200 14 H 0.000050 0.000524 0.000139 0.000001 0.000011 0.000017 15 H 0.000049 -0.000168 -0.000566 0.000029 0.000907 0.000012 16 O -0.000050 -0.001194 -0.000038 0.000422 -0.000205 -0.000713 17 O 0.000032 0.000259 0.000074 0.000076 -0.001283 -0.000301 18 H -0.000008 -0.000281 -0.000072 -0.000016 0.001382 0.000467 19 O 0.000047 -0.000216 -0.000445 0.000006 0.000378 -0.000395 20 O -0.000024 -0.000545 0.000275 -0.000007 0.001637 0.000569 7 8 9 10 11 12 1 H 0.000999 -0.001263 0.000530 -0.001301 -0.000572 0.000483 2 C 0.001136 -0.011104 0.006260 0.003226 -0.000226 0.000194 3 H 0.001766 -0.002652 0.002046 0.001463 0.000167 -0.000561 4 H 0.000614 -0.000492 0.000439 0.000262 -0.000433 0.000178 5 C -0.005105 0.011312 -0.012711 -0.008732 0.002414 0.000607 6 H -0.004215 0.006845 -0.009212 -0.000003 0.001417 -0.000356 7 C 0.055255 -0.035776 -0.000271 -0.001224 -0.002058 -0.000347 8 H -0.035776 0.058640 -0.071884 0.055583 0.011724 -0.007922 9 H -0.000271 -0.071884 0.116707 -0.030847 -0.008988 0.003409 10 C -0.001224 0.055583 -0.030847 -0.032247 0.000252 -0.000073 11 H -0.002058 0.011724 -0.008988 0.000252 0.003810 -0.001219 12 C -0.000347 -0.007922 0.003409 -0.000073 -0.001219 0.007518 13 H 0.007757 -0.009935 0.004190 0.000700 -0.002055 -0.002790 14 H 0.000509 0.001946 0.000178 -0.002720 -0.000114 0.000644 15 H -0.004646 0.002037 -0.001852 -0.001362 0.002064 0.000881 16 O 0.001169 -0.000333 -0.002152 0.002178 0.000602 -0.000396 17 O 0.000608 -0.000837 0.001872 0.000215 -0.000018 0.000015 18 H -0.000776 0.000604 -0.003462 0.001940 0.000556 -0.000017 19 O -0.010865 -0.016335 0.030637 -0.020739 -0.004010 0.005612 20 O 0.016635 0.004637 -0.030868 0.022121 -0.004252 -0.001906 13 14 15 16 17 18 1 H 0.000091 0.000050 0.000049 -0.000050 0.000032 -0.000008 2 C -0.000009 0.000524 -0.000168 -0.001194 0.000259 -0.000281 3 H 0.000446 0.000139 -0.000566 -0.000038 0.000074 -0.000072 4 H 0.000033 0.000001 0.000029 0.000422 0.000076 -0.000016 5 C -0.001113 0.000011 0.000907 -0.000205 -0.001283 0.001382 6 H -0.000200 0.000017 0.000012 -0.000713 -0.000301 0.000467 7 C 0.007757 0.000509 -0.004646 0.001169 0.000608 -0.000776 8 H -0.009935 0.001946 0.002037 -0.000333 -0.000837 0.000604 9 H 0.004190 0.000178 -0.001852 -0.002152 0.001872 -0.003462 10 C 0.000700 -0.002720 -0.001362 0.002178 0.000215 0.001940 11 H -0.002055 -0.000114 0.002064 0.000602 -0.000018 0.000556 12 C -0.002790 0.000644 0.000881 -0.000396 0.000015 -0.000017 13 H 0.005488 0.001936 -0.004518 -0.000246 0.000011 -0.000013 14 H 0.001936 -0.004391 0.000238 0.000108 0.000014 0.000034 15 H -0.004518 0.000238 0.004318 0.000014 -0.000015 -0.000026 16 O -0.000246 0.000108 0.000014 0.003163 -0.000522 0.000273 17 O 0.000011 0.000014 -0.000015 -0.000522 0.000444 -0.000055 18 H -0.000013 0.000034 -0.000026 0.000273 -0.000055 -0.000565 19 O -0.000960 -0.000261 0.004246 -0.000281 0.000010 -0.000810 20 O 0.000231 -0.000015 -0.000275 0.000229 -0.000652 -0.001262 19 20 1 H 0.000047 -0.000024 2 C -0.000216 -0.000545 3 H -0.000445 0.000275 4 H 0.000006 -0.000007 5 C 0.000378 0.001637 6 H -0.000395 0.000569 7 C -0.010865 0.016635 8 H -0.016335 0.004637 9 H 0.030637 -0.030868 10 C -0.020739 0.022121 11 H -0.004010 -0.004252 12 C 0.005612 -0.001906 13 H -0.000960 0.000231 14 H -0.000261 -0.000015 15 H 0.004246 -0.000275 16 O -0.000281 0.000229 17 O 0.000010 -0.000652 18 H -0.000810 -0.001262 19 O 0.477574 -0.149921 20 O -0.149921 0.827829 Mulliken charges and spin densities: 1 2 1 H 0.287792 0.000056 2 C -1.012346 -0.000712 3 H 0.297253 0.000235 4 H 0.175829 0.000000 5 C 0.481076 0.000455 6 H 0.461643 0.001447 7 C -0.567033 0.021165 8 H 0.314179 -0.005205 9 H 0.095178 -0.005979 10 C 0.726853 -0.011308 11 H 0.352931 -0.000940 12 C -1.106207 0.003953 13 H 0.336580 -0.000955 14 H 0.272364 -0.001152 15 H 0.184367 0.001368 16 O -0.500208 0.002026 17 O -0.468585 -0.000052 18 H 0.320583 -0.002109 19 O -0.290968 0.313273 20 O -0.361282 0.684436 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.251472 -0.000421 5 C 0.942719 0.001902 7 C -0.157676 0.009980 10 C 1.079784 -0.012248 12 C -0.312896 0.003214 16 O -0.500208 0.002026 17 O -0.148002 -0.002161 19 O -0.290968 0.313273 20 O -0.361282 0.684436 Electronic spatial extent (au): = 1339.9249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9444 Y= 4.0748 Z= 0.7363 Tot= 4.2472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3693 YY= -55.9446 ZZ= -53.6684 XY= 0.8811 XZ= 1.9605 YZ= -0.2176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0419 YY= 0.3829 ZZ= 2.6590 XY= 0.8811 XZ= 1.9605 YZ= -0.2176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6542 YYY= -9.8507 ZZZ= -1.3936 XYY= -2.5693 XXY= 14.3589 XXZ= 0.8597 XZZ= -3.2967 YZZ= -4.2404 YYZ= -0.5464 XYZ= 0.1492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.5776 YYYY= -642.8917 ZZZZ= -150.7972 XXXY= 4.6943 XXXZ= 6.2447 YYYX= 2.5955 YYYZ= 5.1080 ZZZX= 1.7056 ZZZY= 1.9720 XXYY= -275.5963 XXZZ= -168.5679 YYZZ= -130.9990 XXYZ= -1.8168 YYXZ= -1.4205 ZZXY= 1.2352 N-N= 5.055445777285D+02 E-N=-2.177617357332D+03 KE= 4.946894965825D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01873 -0.00668 -0.00625 2 C(13) -0.00008 -0.08690 -0.03101 -0.02899 3 H(1) 0.00003 0.15051 0.05371 0.05021 4 H(1) 0.00001 0.04184 0.01493 0.01396 5 C(13) -0.00054 -0.60214 -0.21486 -0.20085 6 H(1) 0.00054 2.42398 0.86494 0.80855 7 C(13) 0.00283 3.18199 1.13541 1.06140 8 H(1) -0.00034 -1.53641 -0.54823 -0.51249 9 H(1) -0.00044 -1.95284 -0.69682 -0.65140 10 C(13) -0.00989 -11.11837 -3.96731 -3.70869 11 H(1) 0.00446 19.91807 7.10726 6.64395 12 C(13) -0.00064 -0.72023 -0.25699 -0.24024 13 H(1) -0.00045 -1.99879 -0.71322 -0.66673 14 H(1) -0.00014 -0.62517 -0.22308 -0.20853 15 H(1) -0.00009 -0.38502 -0.13739 -0.12843 16 O(17) 0.00021 -0.12508 -0.04463 -0.04172 17 O(17) -0.00115 0.69846 0.24923 0.23298 18 H(1) 0.00004 0.17036 0.06079 0.05683 19 O(17) 0.04194 -25.42146 -9.07101 -8.47969 20 O(17) 0.04091 -24.79714 -8.84824 -8.27144 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000252 0.000739 -0.000991 2 Atom 0.000905 0.000410 -0.001315 3 Atom 0.000324 0.000910 -0.001234 4 Atom 0.000860 -0.000025 -0.000835 5 Atom 0.005149 -0.001447 -0.003702 6 Atom 0.002030 -0.001015 -0.001015 7 Atom 0.008189 -0.007761 -0.000429 8 Atom -0.001476 0.002372 -0.000897 9 Atom 0.001333 -0.002700 0.001368 10 Atom -0.001782 0.010894 -0.009112 11 Atom -0.001431 0.006648 -0.005217 12 Atom -0.005525 0.009624 -0.004099 13 Atom -0.002421 0.004598 -0.002177 14 Atom -0.003663 0.006929 -0.003266 15 Atom -0.003359 0.006788 -0.003429 16 Atom 0.015430 -0.007617 -0.007814 17 Atom 0.011085 -0.005441 -0.005644 18 Atom 0.023163 -0.011691 -0.011472 19 Atom -0.748666 -0.847378 1.596044 20 Atom -1.263389 -1.469202 2.732591 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001461 0.000147 0.000158 2 Atom 0.001966 -0.000088 -0.000195 3 Atom 0.002133 -0.000667 -0.000807 4 Atom 0.001207 -0.000247 -0.000166 5 Atom 0.003042 0.000554 0.000655 6 Atom 0.001707 0.001405 0.000556 7 Atom 0.004665 0.019068 0.002886 8 Atom 0.002810 0.002374 0.004193 9 Atom 0.006137 0.010523 0.006484 10 Atom 0.009288 0.000981 -0.000721 11 Atom 0.009644 -0.006817 -0.008925 12 Atom -0.000227 -0.000178 0.000679 13 Atom 0.000659 -0.000059 -0.000474 14 Atom -0.002577 -0.000594 0.002937 15 Atom -0.003767 0.001124 -0.003467 16 Atom 0.007057 0.002764 0.000823 17 Atom -0.005840 -0.006062 0.001425 18 Atom -0.005163 -0.001048 0.000186 19 Atom 0.021815 0.519760 -0.137648 20 Atom -0.033740 0.878078 -0.231259 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.539 -0.192 -0.180 -0.3420 0.2029 0.9175 1 H(1) Bbb -0.0010 -0.524 -0.187 -0.175 0.6835 -0.6163 0.3911 Bcc 0.0020 1.063 0.379 0.355 0.6448 0.7609 0.0722 Baa -0.0014 -0.190 -0.068 -0.063 -0.4409 0.5514 0.7083 2 C(13) Bbb -0.0012 -0.166 -0.059 -0.055 0.4957 -0.5083 0.7042 Bcc 0.0026 0.355 0.127 0.119 0.7483 0.6615 -0.0492 Baa -0.0015 -0.826 -0.295 -0.276 -0.6181 0.6708 0.4099 3 H(1) Bbb -0.0015 -0.789 -0.281 -0.263 0.4605 -0.1137 0.8804 Bcc 0.0030 1.615 0.576 0.539 0.6371 0.7329 -0.2387 Baa -0.0009 -0.466 -0.166 -0.156 0.4468 -0.4884 0.7496 4 H(1) Bbb -0.0009 -0.461 -0.164 -0.154 -0.3700 0.6620 0.6519 Bcc 0.0017 0.927 0.331 0.309 0.8145 0.5686 -0.1151 Baa -0.0039 -0.522 -0.186 -0.174 0.0472 -0.3129 0.9486 5 C(13) Bbb -0.0025 -0.336 -0.120 -0.112 -0.3707 0.8764 0.3075 Bcc 0.0064 0.858 0.306 0.286 0.9276 0.3661 0.0747 Baa -0.0018 -0.958 -0.342 -0.319 -0.4656 0.8549 0.2288 6 H(1) Bbb -0.0015 -0.814 -0.290 -0.271 -0.1938 -0.3507 0.9162 Bcc 0.0033 1.772 0.632 0.591 0.8635 0.3822 0.3290 Baa -0.0157 -2.111 -0.753 -0.704 -0.6316 0.0909 0.7700 7 C(13) Bbb -0.0086 -1.157 -0.413 -0.386 -0.0730 0.9817 -0.1758 Bcc 0.0244 3.268 1.166 1.090 0.7719 0.1672 0.6134 Baa -0.0039 -2.085 -0.744 -0.695 -0.3573 -0.4028 0.8427 8 H(1) Bbb -0.0029 -1.570 -0.560 -0.524 0.8426 -0.5282 0.1048 Bcc 0.0068 3.655 1.304 1.219 0.4029 0.7475 0.5281 Baa -0.0092 -4.905 -1.750 -1.636 -0.6784 -0.0872 0.7295 9 H(1) Bbb -0.0069 -3.689 -1.316 -1.231 -0.3688 0.8992 -0.2354 Bcc 0.0161 8.595 3.067 2.867 0.6354 0.4287 0.6422 Baa -0.0096 -1.289 -0.460 -0.430 -0.3340 0.1838 0.9245 10 C(13) Bbb -0.0062 -0.831 -0.297 -0.277 0.8189 -0.4291 0.3811 Bcc 0.0158 2.120 0.757 0.707 0.4667 0.8844 -0.0072 Baa -0.0107 -5.705 -2.036 -1.903 0.4189 0.2204 0.8809 11 H(1) Bbb -0.0077 -4.107 -1.465 -1.370 0.7511 -0.6292 -0.1997 Bcc 0.0184 9.811 3.501 3.273 0.5102 0.7453 -0.4291 Baa -0.0055 -0.745 -0.266 -0.248 0.9930 0.0096 0.1176 12 C(13) Bbb -0.0041 -0.552 -0.197 -0.184 -0.1170 -0.0509 0.9918 Bcc 0.0097 1.296 0.463 0.432 -0.0155 0.9987 0.0494 Baa -0.0025 -1.325 -0.473 -0.442 0.9947 -0.0890 0.0523 13 H(1) Bbb -0.0022 -1.179 -0.421 -0.393 -0.0458 0.0738 0.9962 Bcc 0.0047 2.504 0.893 0.835 0.0926 0.9933 -0.0693 Baa -0.0043 -2.285 -0.815 -0.762 0.9101 0.2875 -0.2986 14 H(1) Bbb -0.0040 -2.143 -0.765 -0.715 0.3538 -0.1638 0.9209 Bcc 0.0083 4.428 1.580 1.477 -0.2158 0.9437 0.2508 Baa -0.0046 -2.459 -0.877 -0.820 0.9211 0.3539 0.1623 15 H(1) Bbb -0.0045 -2.394 -0.854 -0.798 -0.2468 0.2085 0.9464 Bcc 0.0091 4.852 1.731 1.619 -0.3010 0.9118 -0.2794 Baa -0.0096 0.695 0.248 0.232 -0.2683 0.9629 -0.0283 16 O(17) Bbb -0.0081 0.589 0.210 0.196 -0.1156 -0.0030 0.9933 Bcc 0.0177 -1.284 -0.458 -0.428 0.9564 0.2698 0.1121 Baa -0.0079 0.570 0.204 0.190 0.4009 0.5175 0.7559 17 O(17) Bbb -0.0069 0.502 0.179 0.168 0.0642 0.8072 -0.5867 Bcc 0.0148 -1.073 -0.383 -0.358 0.9139 -0.2838 -0.2904 Baa -0.0124 -6.638 -2.369 -2.214 0.1424 0.9892 -0.0357 18 H(1) Bbb -0.0115 -6.137 -2.190 -2.047 0.0348 0.0311 0.9989 Bcc 0.0239 12.775 4.558 4.261 0.9892 -0.1435 -0.0300 Baa -0.9062 65.572 23.398 21.873 0.7009 -0.6893 -0.1835 19 O(17) Bbb -0.8065 58.359 20.824 19.466 0.6829 0.7227 -0.1063 Bcc 1.7127 -123.931 -44.222 -41.339 0.2059 -0.0508 0.9773 Baa -1.4869 107.594 38.392 35.890 -0.3299 0.9364 0.1200 20 O(17) Bbb -1.4425 104.375 37.244 34.816 0.9215 0.3470 -0.1746 Bcc 2.9294 -211.969 -75.636 -70.705 0.2051 -0.0530 0.9773 --------------------------------------------------------------------------------- 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 -0.000051910 -0.003382234 -0.002217302 2 6 -0.000648332 -0.000656090 0.001072080 3 1 0.001379721 -0.001128340 0.002985972 4 1 -0.003824134 -0.000148437 0.001453263 5 6 -0.000305538 -0.003268360 -0.004052330 6 1 -0.002363981 0.000720149 -0.002502092 7 6 0.000429633 0.000804917 -0.001364621 8 1 0.000508827 -0.002718747 -0.002819702 9 1 0.000509727 0.002517003 -0.002643883 10 6 -0.002762163 -0.004704931 0.001869885 11 1 -0.000588206 0.000849872 0.002790489 12 6 0.000956351 -0.000401223 -0.000032134 13 1 -0.001339609 -0.003514561 0.000629446 14 1 0.002234359 -0.000804491 -0.003067913 15 1 0.002994619 -0.000206164 0.002761266 16 8 -0.003372907 -0.008000471 0.012621385 17 8 -0.008512515 0.012744122 -0.009736273 18 1 0.009963507 0.003361665 0.002840414 19 8 0.013231797 -0.012043321 -0.003625624 20 8 -0.008439245 0.019979643 0.003037675 ------------------------------------------------------------------- Cartesian Forces: Max 0.019979643 RMS 0.005329125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021860134 RMS 0.003983605 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00247 0.00392 0.00497 0.00545 Eigenvalues --- 0.00605 0.01253 0.03315 0.03717 0.04042 Eigenvalues --- 0.04717 0.04761 0.04819 0.05522 0.05581 Eigenvalues --- 0.05693 0.05812 0.07661 0.08006 0.08481 Eigenvalues --- 0.12325 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16856 0.16936 Eigenvalues --- 0.19310 0.19698 0.21932 0.25000 0.25000 Eigenvalues --- 0.28344 0.28587 0.29587 0.30335 0.33818 Eigenvalues --- 0.33879 0.33980 0.34118 0.34144 0.34147 Eigenvalues --- 0.34198 0.34276 0.34323 0.34338 0.34360 Eigenvalues --- 0.37970 0.40542 0.50877 0.61976 RFO step: Lambda=-4.18392156D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05892000 RMS(Int)= 0.00287553 Iteration 2 RMS(Cart)= 0.00287024 RMS(Int)= 0.00002831 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00002778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07083 -0.00401 0.00000 -0.01161 -0.01161 2.05922 R2 2.07132 -0.00337 0.00000 -0.00976 -0.00976 2.06156 R3 2.06788 -0.00407 0.00000 -0.01172 -0.01172 2.05616 R4 2.88795 -0.00685 0.00000 -0.02284 -0.02284 2.86511 R5 2.07534 -0.00350 0.00000 -0.01021 -0.01021 2.06513 R6 2.91393 -0.00811 0.00000 -0.02820 -0.02820 2.88573 R7 2.70824 -0.01001 0.00000 -0.02444 -0.02444 2.68380 R8 2.07363 -0.00391 0.00000 -0.01137 -0.01137 2.06227 R9 2.06763 -0.00361 0.00000 -0.01038 -0.01038 2.05725 R10 2.90872 -0.00752 0.00000 -0.02593 -0.02593 2.88279 R11 2.06727 -0.00288 0.00000 -0.00827 -0.00827 2.05900 R12 2.87300 -0.00684 0.00000 -0.02225 -0.02225 2.85075 R13 2.80938 -0.00919 0.00000 -0.02685 -0.02685 2.78253 R14 2.06998 -0.00372 0.00000 -0.01074 -0.01074 2.05924 R15 2.07087 -0.00382 0.00000 -0.01105 -0.01105 2.05982 R16 2.06867 -0.00404 0.00000 -0.01166 -0.01166 2.05701 R17 2.74409 -0.01753 0.00000 -0.04566 -0.04566 2.69843 R18 1.85691 -0.01083 0.00000 -0.02111 -0.02111 1.83580 R19 2.49410 -0.02186 0.00000 -0.03504 -0.03504 2.45907 A1 1.89246 0.00054 0.00000 0.00154 0.00151 1.89397 A2 1.89351 0.00051 0.00000 0.00450 0.00450 1.89801 A3 1.91815 -0.00041 0.00000 -0.00276 -0.00277 1.91537 A4 1.88399 0.00072 0.00000 0.00479 0.00479 1.88878 A5 1.94989 -0.00104 0.00000 -0.00701 -0.00702 1.94286 A6 1.92450 -0.00025 0.00000 -0.00058 -0.00058 1.92392 A7 1.91397 0.00060 0.00000 0.00817 0.00817 1.92214 A8 1.99493 -0.00182 0.00000 -0.01300 -0.01304 1.98189 A9 1.82418 0.00122 0.00000 0.00181 0.00165 1.82583 A10 1.88929 0.00070 0.00000 0.00506 0.00512 1.89441 A11 1.88830 0.00014 0.00000 0.00890 0.00890 1.89719 A12 1.95032 -0.00075 0.00000 -0.00977 -0.00983 1.94049 A13 1.89673 0.00073 0.00000 -0.00041 -0.00048 1.89626 A14 1.89147 0.00115 0.00000 0.00617 0.00617 1.89764 A15 1.98783 -0.00320 0.00000 -0.01711 -0.01714 1.97068 A16 1.85836 -0.00013 0.00000 0.00905 0.00903 1.86739 A17 1.92419 0.00091 0.00000 0.00117 0.00109 1.92528 A18 1.90061 0.00073 0.00000 0.00296 0.00298 1.90359 A19 1.93055 0.00006 0.00000 -0.00428 -0.00432 1.92622 A20 2.01192 -0.00130 0.00000 -0.00840 -0.00843 2.00350 A21 1.92154 0.00036 0.00000 0.00345 0.00347 1.92501 A22 1.94599 0.00034 0.00000 -0.00120 -0.00127 1.94472 A23 1.81920 0.00007 0.00000 0.00758 0.00759 1.82678 A24 1.82154 0.00065 0.00000 0.00527 0.00529 1.82683 A25 1.90793 -0.00102 0.00000 -0.00682 -0.00684 1.90109 A26 1.93624 -0.00063 0.00000 -0.00388 -0.00389 1.93235 A27 1.94252 -0.00036 0.00000 -0.00153 -0.00153 1.94099 A28 1.88705 0.00068 0.00000 0.00290 0.00288 1.88993 A29 1.89115 0.00072 0.00000 0.00446 0.00445 1.89560 A30 1.89758 0.00067 0.00000 0.00524 0.00524 1.90282 A31 1.89368 -0.00377 0.00000 -0.01482 -0.01482 1.87886 A32 1.75439 -0.00134 0.00000 -0.00817 -0.00817 1.74622 A33 1.97446 -0.00331 0.00000 -0.01301 -0.01301 1.96145 D1 -1.07289 0.00018 0.00000 0.00216 0.00218 -1.07071 D2 1.05202 0.00027 0.00000 0.00579 0.00579 1.05781 D3 -3.09370 -0.00090 0.00000 -0.01285 -0.01286 -3.10656 D4 3.10880 0.00045 0.00000 0.00667 0.00668 3.11548 D5 -1.04948 0.00054 0.00000 0.01030 0.01029 -1.03919 D6 1.08798 -0.00063 0.00000 -0.00834 -0.00836 1.07963 D7 1.01368 0.00039 0.00000 0.00562 0.00564 1.01932 D8 3.13859 0.00048 0.00000 0.00926 0.00925 -3.13534 D9 -1.00713 -0.00069 0.00000 -0.00939 -0.00940 -1.01653 D10 -0.99576 0.00035 0.00000 0.00270 0.00273 -0.99303 D11 -3.00852 -0.00049 0.00000 -0.01104 -0.01101 -3.01953 D12 1.15656 -0.00014 0.00000 -0.00800 -0.00794 1.14862 D13 1.14265 0.00041 0.00000 0.00819 0.00818 1.15083 D14 -0.87012 -0.00043 0.00000 -0.00555 -0.00555 -0.87567 D15 -2.98822 -0.00008 0.00000 -0.00251 -0.00249 -2.99071 D16 -3.06290 0.00059 0.00000 0.01654 0.01649 -3.04641 D17 1.20752 -0.00025 0.00000 0.00281 0.00275 1.21027 D18 -0.91058 0.00010 0.00000 0.00584 0.00582 -0.90477 D19 2.98440 0.00141 0.00000 0.03142 0.03144 3.01584 D20 0.94577 0.00005 0.00000 0.01708 0.01706 0.96283 D21 -1.13246 -0.00046 0.00000 0.01100 0.01100 -1.12146 D22 0.17496 0.00009 0.00000 0.02865 0.02866 0.20362 D23 -2.05259 0.00065 0.00000 0.04114 0.04112 -2.01147 D24 2.17624 0.00041 0.00000 0.03740 0.03739 2.21363 D25 2.31228 -0.00056 0.00000 0.01669 0.01671 2.32899 D26 0.08473 0.00000 0.00000 0.02919 0.02918 0.11390 D27 -1.96963 -0.00024 0.00000 0.02544 0.02545 -1.94418 D28 -1.93805 0.00023 0.00000 0.03000 0.03001 -1.90804 D29 2.11758 0.00079 0.00000 0.04249 0.04248 2.16006 D30 0.06322 0.00055 0.00000 0.03875 0.03875 0.10197 D31 1.07550 -0.00035 0.00000 -0.00582 -0.00581 1.06969 D32 -1.00392 -0.00015 0.00000 -0.00270 -0.00270 -1.00662 D33 -3.11929 -0.00033 0.00000 -0.00566 -0.00565 -3.12494 D34 -1.14428 0.00037 0.00000 0.00837 0.00837 -1.13590 D35 3.05948 0.00056 0.00000 0.01149 0.01148 3.07097 D36 0.94411 0.00038 0.00000 0.00854 0.00854 0.95265 D37 -3.09801 -0.00020 0.00000 -0.00268 -0.00268 -3.10069 D38 1.10575 -0.00001 0.00000 0.00044 0.00043 1.10618 D39 -1.00962 -0.00019 0.00000 -0.00252 -0.00252 -1.01214 D40 -1.15139 -0.00026 0.00000 0.01380 0.01380 -1.13759 D41 0.91954 0.00002 0.00000 0.01469 0.01469 0.93422 D42 2.96296 0.00070 0.00000 0.01872 0.01872 2.98168 D43 1.68635 -0.00169 0.00000 -0.16512 -0.16512 1.52123 Item Value Threshold Converged? Maximum Force 0.021860 0.000450 NO RMS Force 0.003984 0.000300 NO Maximum Displacement 0.249969 0.001800 NO RMS Displacement 0.058633 0.001200 NO Predicted change in Energy=-2.198853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.693740 2.568004 0.378367 2 6 0 1.783229 1.732199 -0.315066 3 1 0 1.122524 1.914011 -1.163913 4 1 0 2.806369 1.691085 -0.683030 5 6 0 1.428209 0.439246 0.392712 6 1 0 2.117548 0.262989 1.222172 7 6 0 0.000443 0.411853 0.933690 8 1 0 -0.134175 1.260582 1.606357 9 1 0 -0.130427 -0.490013 1.529234 10 6 0 -1.053157 0.438006 -0.169223 11 1 0 -0.590068 0.264782 -1.140158 12 6 0 -1.921755 1.671298 -0.185166 13 1 0 -1.291787 2.545148 -0.349419 14 1 0 -2.434748 1.793956 0.768727 15 1 0 -2.661577 1.621666 -0.982089 16 8 0 1.625632 -0.570824 -0.585940 17 8 0 1.472423 -1.835184 0.059782 18 1 0 0.511536 -1.952183 -0.022366 19 8 0 -1.996303 -0.680187 -0.001183 20 8 0 -1.424386 -1.838558 -0.157455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089692 0.000000 3 H 1.769922 1.090930 0.000000 4 H 1.770169 1.088074 1.765299 0.000000 5 C 2.145303 1.516151 2.165977 2.150267 0.000000 6 H 2.490927 2.152544 3.067465 2.478654 1.092821 7 C 2.797253 2.545787 2.813446 3.481873 1.527064 8 H 2.560974 2.755128 3.111376 3.751457 2.142095 9 H 3.742131 3.464354 3.821290 4.275053 2.141156 10 C 3.518834 3.121104 2.810976 4.090250 2.544199 11 H 3.581415 2.909747 2.377707 3.712020 2.540388 12 C 3.767420 3.707761 3.206944 4.754306 3.615820 13 H 3.073038 3.180848 2.625001 4.199477 3.519085 14 H 4.218523 4.355428 4.050147 5.439439 4.110847 15 H 4.659955 4.495936 3.799730 5.476559 4.473762 16 O 3.284322 2.324247 2.600303 2.553390 1.420203 17 O 4.420243 3.600463 3.959334 3.842624 2.299093 18 H 4.689380 3.908650 4.077240 4.356161 2.594516 19 O 4.930641 4.494774 4.220057 5.399399 3.624303 20 O 5.424721 4.802493 4.645587 5.534790 3.691663 6 7 8 9 10 6 H 0.000000 7 C 2.141849 0.000000 8 H 2.492599 1.091304 0.000000 9 H 2.390542 1.088651 1.752297 0.000000 10 C 3.466984 1.525508 2.161908 2.144156 0.000000 11 H 3.593298 2.161291 2.956823 2.811874 1.089574 12 C 4.503321 2.555951 2.563920 3.289268 1.508551 13 H 4.393372 2.804848 2.610601 3.753704 2.128254 14 H 4.824196 2.804920 2.505743 3.332383 2.151080 15 H 5.435514 3.495741 3.635684 4.143990 2.156112 16 O 2.050973 2.432317 3.355165 2.750315 2.892628 17 O 2.483881 2.824822 3.815340 2.556932 3.405641 18 H 3.005850 2.600754 3.659445 2.226548 2.860565 19 O 4.394309 2.460393 3.133415 2.420709 1.472453 20 O 4.343405 2.878382 3.792142 2.517503 2.306662 11 12 13 14 15 11 H 0.000000 12 C 2.159557 0.000000 13 H 2.513513 1.089703 0.000000 14 H 3.063504 1.090009 1.766607 0.000000 15 H 2.481384 1.088525 1.769016 1.773836 0.000000 16 O 2.432020 4.215648 4.275109 4.890193 4.831574 17 O 3.178614 4.886293 5.195731 5.379521 5.488649 18 H 2.716234 4.367725 4.856431 4.831146 4.874640 19 O 2.041501 2.359849 3.319699 2.627999 2.589072 20 O 2.466947 3.545029 4.389910 3.882499 3.766140 16 17 18 19 20 16 O 0.000000 17 O 1.427948 0.000000 18 H 1.861982 0.971464 0.000000 19 O 3.670465 3.656474 2.812059 0.000000 20 O 3.330669 2.904945 1.943953 1.301281 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.777593 2.506952 0.395067 2 6 0 1.841768 1.670417 -0.300288 3 1 0 1.189881 1.875874 -1.150558 4 1 0 2.864105 1.596796 -0.665408 5 6 0 1.442571 0.387986 0.403080 6 1 0 2.123315 0.187193 1.234059 7 6 0 0.013073 0.405931 0.939865 8 1 0 -0.095722 1.256910 1.614359 9 1 0 -0.148977 -0.492671 1.532669 10 6 0 -1.035832 0.469301 -0.166009 11 1 0 -0.575775 0.283474 -1.136054 12 6 0 -1.863596 1.730372 -0.181230 13 1 0 -1.204912 2.583567 -0.341380 14 1 0 -2.375132 1.867336 0.771498 15 1 0 -2.602277 1.706966 -0.980410 16 8 0 1.609769 -0.625531 -0.577637 17 8 0 1.413394 -1.885828 0.064332 18 1 0 0.449443 -1.971137 -0.020892 19 8 0 -2.015524 -0.617874 -0.003613 20 8 0 -1.481320 -1.793929 -0.161264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534459 1.4145492 0.9142133 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 512.3349694851 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 = 512.3218565566 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.60D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.002802 -0.000471 0.016264 Ang= -1.89 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) = -497.867954210 A.U. after 16 cycles NFock= 16 Conv=0.93D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000108451 0.000305190 -0.000307561 2 6 0.000185274 0.001214946 0.000980210 3 1 0.000230628 0.000071006 -0.000009234 4 1 -0.000080632 0.000237304 -0.000144817 5 6 0.001548523 0.000650541 -0.003929588 6 1 0.000366002 -0.000055042 -0.000053588 7 6 -0.000557171 0.001212160 0.001325902 8 1 -0.000285826 -0.000623381 0.000298783 9 1 -0.000108651 0.000546328 0.000548293 10 6 -0.004258156 -0.001074952 0.001000735 11 1 -0.000135506 -0.000354666 -0.000011620 12 6 0.000312721 0.001218719 -0.000569054 13 1 -0.000259309 0.000089582 0.000040588 14 1 0.000010635 0.000122541 -0.000021955 15 1 -0.000071429 0.000261466 0.000021850 16 8 0.001559551 -0.003314350 0.005528775 17 8 -0.000425014 0.003822598 -0.003198599 18 1 0.000028907 -0.004919111 -0.001209475 19 8 0.004442063 -0.002808673 -0.001883454 20 8 -0.002611063 0.003397795 0.001593806 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528775 RMS 0.001803565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012902321 RMS 0.002007975 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.49D-03 DEPred=-2.20D-03 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.7987D-01 Trust test= 6.75D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00392 0.00497 0.00539 Eigenvalues --- 0.00881 0.01282 0.03400 0.03766 0.04158 Eigenvalues --- 0.04774 0.04817 0.05004 0.05578 0.05605 Eigenvalues --- 0.05710 0.05869 0.07627 0.07889 0.08300 Eigenvalues --- 0.12176 0.15371 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16216 0.16584 0.16882 Eigenvalues --- 0.18952 0.19391 0.22089 0.22932 0.25124 Eigenvalues --- 0.28403 0.29090 0.29968 0.31312 0.33767 Eigenvalues --- 0.33926 0.34010 0.34123 0.34146 0.34181 Eigenvalues --- 0.34239 0.34301 0.34333 0.34355 0.35476 Eigenvalues --- 0.38096 0.43090 0.50792 0.57711 RFO step: Lambda=-3.33951001D-03 EMin= 2.29778725D-03 Quartic linear search produced a step of -0.23183. Iteration 1 RMS(Cart)= 0.10332165 RMS(Int)= 0.01913671 Iteration 2 RMS(Cart)= 0.03104099 RMS(Int)= 0.00295225 Iteration 3 RMS(Cart)= 0.00281191 RMS(Int)= 0.00003697 Iteration 4 RMS(Cart)= 0.00001335 RMS(Int)= 0.00003603 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00003 0.00269 -0.01262 -0.00993 2.04929 R2 2.06156 -0.00012 0.00226 -0.01094 -0.00868 2.05288 R3 2.05616 -0.00004 0.00272 -0.01289 -0.01017 2.04599 R4 2.86511 0.00142 0.00529 -0.02127 -0.01597 2.84914 R5 2.06513 0.00020 0.00237 -0.01071 -0.00834 2.05679 R6 2.88573 0.00409 0.00654 -0.01973 -0.01320 2.87254 R7 2.68380 0.00253 0.00567 -0.02192 -0.01626 2.66754 R8 2.06227 -0.00027 0.00264 -0.01303 -0.01039 2.05187 R9 2.05725 -0.00014 0.00241 -0.01166 -0.00925 2.04800 R10 2.88279 0.00167 0.00601 -0.02385 -0.01784 2.86496 R11 2.05900 0.00001 0.00192 -0.00902 -0.00710 2.05190 R12 2.85075 0.00139 0.00516 -0.02078 -0.01562 2.83512 R13 2.78253 -0.00165 0.00622 -0.03310 -0.02688 2.75565 R14 2.05924 -0.00008 0.00249 -0.01193 -0.00944 2.04980 R15 2.05982 -0.00001 0.00256 -0.01211 -0.00954 2.05027 R16 2.05701 0.00002 0.00270 -0.01270 -0.00999 2.04702 R17 2.69843 -0.00098 0.01059 -0.05191 -0.04132 2.65711 R18 1.83580 0.00067 0.00489 -0.02208 -0.01719 1.81861 R19 2.45907 -0.00436 0.00812 -0.04378 -0.03566 2.42340 A1 1.89397 -0.00030 -0.00035 0.00055 0.00020 1.89418 A2 1.89801 -0.00035 -0.00104 0.00364 0.00260 1.90061 A3 1.91537 0.00058 0.00064 0.00012 0.00076 1.91614 A4 1.88878 -0.00028 -0.00111 0.00316 0.00204 1.89083 A5 1.94286 0.00006 0.00163 -0.00757 -0.00595 1.93692 A6 1.92392 0.00025 0.00013 0.00038 0.00051 1.92443 A7 1.92214 0.00068 -0.00189 -0.00080 -0.00279 1.91935 A8 1.98189 -0.00255 0.00302 -0.02133 -0.01835 1.96354 A9 1.82583 -0.00108 -0.00038 0.00293 0.00272 1.82855 A10 1.89441 -0.00026 -0.00119 -0.00006 -0.00142 1.89299 A11 1.89719 -0.00145 -0.00206 0.00090 -0.00120 1.89599 A12 1.94049 0.00467 0.00228 0.01921 0.02153 1.96202 A13 1.89626 -0.00118 0.00011 -0.00804 -0.00795 1.88831 A14 1.89764 -0.00014 -0.00143 0.01285 0.01142 1.90906 A15 1.97068 0.00267 0.00397 -0.00723 -0.00329 1.96739 A16 1.86739 0.00002 -0.00209 0.00242 0.00037 1.86776 A17 1.92528 -0.00077 -0.00025 -0.00441 -0.00471 1.92058 A18 1.90359 -0.00073 -0.00069 0.00515 0.00445 1.90803 A19 1.92622 -0.00009 0.00100 -0.00745 -0.00648 1.91974 A20 2.00350 0.00018 0.00195 -0.00792 -0.00600 1.99750 A21 1.92501 -0.00049 -0.00080 0.00276 0.00198 1.92699 A22 1.94472 -0.00023 0.00029 -0.00315 -0.00292 1.94180 A23 1.82678 0.00003 -0.00176 0.00822 0.00647 1.83326 A24 1.82683 0.00060 -0.00123 0.01020 0.00898 1.83581 A25 1.90109 0.00029 0.00158 -0.00616 -0.00458 1.89651 A26 1.93235 0.00003 0.00090 -0.00418 -0.00328 1.92907 A27 1.94099 0.00032 0.00036 -0.00003 0.00032 1.94131 A28 1.88993 -0.00021 -0.00067 0.00185 0.00118 1.89111 A29 1.89560 -0.00028 -0.00103 0.00363 0.00260 1.89820 A30 1.90282 -0.00016 -0.00122 0.00507 0.00386 1.90667 A31 1.87886 0.01290 0.00344 0.02339 0.02682 1.90568 A32 1.74622 0.00688 0.00189 0.02382 0.02571 1.77193 A33 1.96145 0.00249 0.00302 -0.00658 -0.00356 1.95789 D1 -1.07071 -0.00013 -0.00051 0.00243 0.00189 -1.06882 D2 1.05781 -0.00176 -0.00134 -0.01326 -0.01458 1.04323 D3 -3.10656 0.00181 0.00298 0.00017 0.00315 -3.10341 D4 3.11548 -0.00019 -0.00155 0.00651 0.00493 3.12041 D5 -1.03919 -0.00181 -0.00239 -0.00918 -0.01154 -1.05073 D6 1.07963 0.00176 0.00194 0.00425 0.00620 1.08582 D7 1.01932 -0.00005 -0.00131 0.00724 0.00590 1.02522 D8 -3.13534 -0.00167 -0.00214 -0.00845 -0.01057 3.13727 D9 -1.01653 0.00190 0.00218 0.00498 0.00716 -1.00937 D10 -0.99303 0.00026 -0.00063 0.02429 0.02357 -0.96946 D11 -3.01953 0.00095 0.00255 0.01881 0.02131 -2.99822 D12 1.14862 0.00023 0.00184 0.00801 0.00979 1.15841 D13 1.15083 -0.00079 -0.00190 0.00870 0.00679 1.15762 D14 -0.87567 -0.00010 0.00129 0.00322 0.00453 -0.87114 D15 -2.99071 -0.00082 0.00058 -0.00758 -0.00699 -2.99770 D16 -3.04641 0.00009 -0.00382 0.02139 0.01761 -3.02880 D17 1.21027 0.00078 -0.00064 0.01592 0.01536 1.22563 D18 -0.90477 0.00005 -0.00135 0.00512 0.00383 -0.90093 D19 3.01584 -0.00021 -0.00729 0.00354 -0.00380 3.01203 D20 0.96283 0.00024 -0.00395 0.00252 -0.00141 0.96141 D21 -1.12146 -0.00135 -0.00255 -0.00965 -0.01216 -1.13362 D22 0.20362 0.00091 -0.00664 0.09466 0.08802 0.29164 D23 -2.01147 0.00115 -0.00953 0.11177 0.10222 -1.90925 D24 2.21363 0.00061 -0.00867 0.10192 0.09325 2.30688 D25 2.32899 0.00069 -0.00387 0.07605 0.07219 2.40118 D26 0.11390 0.00093 -0.00676 0.09316 0.08639 0.20029 D27 -1.94418 0.00039 -0.00590 0.08331 0.07742 -1.86677 D28 -1.90804 -0.00016 -0.00696 0.07949 0.07254 -1.83550 D29 2.16006 0.00008 -0.00985 0.09661 0.08674 2.24680 D30 0.10197 -0.00046 -0.00898 0.08676 0.07777 0.17974 D31 1.06969 -0.00006 0.00135 -0.00913 -0.00777 1.06192 D32 -1.00662 0.00000 0.00063 -0.00506 -0.00443 -1.01105 D33 -3.12494 -0.00003 0.00131 -0.00862 -0.00730 -3.13224 D34 -1.13590 0.00011 -0.00194 0.01040 0.00846 -1.12744 D35 3.07097 0.00017 -0.00266 0.01447 0.01180 3.08277 D36 0.95265 0.00014 -0.00198 0.01092 0.00893 0.96159 D37 -3.10069 -0.00014 0.00062 -0.00320 -0.00258 -3.10327 D38 1.10618 -0.00009 -0.00010 0.00087 0.00076 1.10694 D39 -1.01214 -0.00012 0.00058 -0.00269 -0.00211 -1.01424 D40 -1.13759 0.00091 -0.00320 0.07713 0.07395 -1.06364 D41 0.93422 0.00058 -0.00340 0.07438 0.07096 1.00518 D42 2.98168 0.00060 -0.00434 0.07878 0.07444 3.05612 D43 1.52123 0.00604 0.03828 0.33647 0.37475 1.89598 Item Value Threshold Converged? Maximum Force 0.012902 0.000450 NO RMS Force 0.002008 0.000300 NO Maximum Displacement 0.645859 0.001800 NO RMS Displacement 0.123482 0.001200 NO Predicted change in Energy=-2.237218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.599834 2.567722 0.424507 2 6 0 1.714610 1.749479 -0.277853 3 1 0 1.046655 1.919099 -1.117613 4 1 0 2.732208 1.744860 -0.647575 5 6 0 1.401431 0.442541 0.405513 6 1 0 2.093054 0.279003 1.229856 7 6 0 -0.016768 0.396309 0.950691 8 1 0 -0.153841 1.246949 1.611446 9 1 0 -0.141754 -0.496199 1.552635 10 6 0 -1.065762 0.414214 -0.143731 11 1 0 -0.611664 0.162504 -1.097373 12 6 0 -1.847417 1.691616 -0.233773 13 1 0 -1.161050 2.504310 -0.445962 14 1 0 -2.344031 1.900938 0.707870 15 1 0 -2.586411 1.644365 -1.024380 16 8 0 1.632064 -0.542539 -0.578885 17 8 0 1.531352 -1.815835 0.009023 18 1 0 0.703675 -2.134981 -0.364139 19 8 0 -2.060385 -0.626640 0.088173 20 8 0 -1.542533 -1.799843 0.087606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084438 0.000000 3 H 1.762059 1.086338 0.000000 4 H 1.763160 1.082692 1.758517 0.000000 5 C 2.134507 1.507699 2.150813 2.139158 0.000000 6 H 2.475902 2.139792 3.048848 2.466172 1.088407 7 C 2.757773 2.517551 2.779864 3.453971 1.520081 8 H 2.495725 2.704274 3.056262 3.698698 2.126080 9 H 3.700462 3.440908 3.791596 4.257103 2.139753 10 C 3.473599 3.087295 2.770457 4.055743 2.527748 11 H 3.604431 2.932858 2.415794 3.726614 2.527773 12 C 3.617242 3.562770 3.034563 4.598590 3.538910 13 H 2.895552 2.977827 2.380662 3.971759 3.397383 14 H 4.009859 4.179373 3.850905 5.256406 4.030735 15 H 4.525098 4.366593 3.644632 5.332897 4.403618 16 O 3.268266 2.313176 2.587005 2.539140 1.411600 17 O 4.403736 3.581529 3.931154 3.814672 2.296595 18 H 4.851854 4.014781 4.137744 4.387305 2.779002 19 O 4.869730 4.475545 4.193853 5.397618 3.637034 20 O 5.391067 4.831173 4.689027 5.601680 3.714333 6 7 8 9 10 6 H 0.000000 7 C 2.131442 0.000000 8 H 2.476099 1.085805 0.000000 9 H 2.387361 1.083756 1.744182 0.000000 10 C 3.447193 1.516070 2.146087 2.135485 0.000000 11 H 3.570024 2.145492 2.953527 2.770785 1.085816 12 C 4.434524 2.536149 2.543769 3.299557 1.500283 13 H 4.283638 2.775553 2.613112 3.746520 2.113983 14 H 4.752986 2.781910 2.457862 3.363022 2.137649 15 H 5.370585 3.472983 3.608727 4.147211 2.145037 16 O 2.039360 2.437148 3.345037 2.773437 2.895341 17 O 2.488833 2.859545 3.845553 2.631247 3.426580 18 H 3.209130 2.941980 4.009454 2.659771 3.110930 19 O 4.401669 2.442689 3.076622 2.417190 1.458229 20 O 4.340948 2.809974 3.678790 2.409975 2.276593 11 12 13 14 15 11 H 0.000000 12 C 2.147341 0.000000 13 H 2.492031 1.084710 0.000000 14 H 3.046662 1.084958 1.759213 0.000000 15 H 2.469993 1.083237 1.762307 1.767842 0.000000 16 O 2.408367 4.149378 4.135511 4.841039 4.772478 17 O 3.119368 4.876191 5.110743 5.414922 5.476940 18 H 2.747032 4.600860 5.000692 5.169755 5.054111 19 O 2.031516 2.350173 3.301053 2.617848 2.583009 20 O 2.474166 3.519449 4.353844 3.837044 3.766797 16 17 18 19 20 16 O 0.000000 17 O 1.406080 0.000000 18 H 1.855773 0.962368 0.000000 19 O 3.753161 3.784313 3.181149 0.000000 20 O 3.478949 3.074930 2.315565 1.282411 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.690251 2.481644 0.513958 2 6 0 1.796463 1.679704 -0.208273 3 1 0 1.157752 1.895463 -1.060110 4 1 0 2.823026 1.650235 -0.551084 5 6 0 1.420858 0.365913 0.428933 6 1 0 2.083840 0.155840 1.266163 7 6 0 -0.012429 0.353535 0.935078 8 1 0 -0.138688 1.189762 1.616075 9 1 0 -0.183816 -0.550467 1.507735 10 6 0 -1.029995 0.437926 -0.185593 11 1 0 -0.558819 0.197223 -1.133776 12 6 0 -1.765366 1.743532 -0.259564 13 1 0 -1.046443 2.537637 -0.430281 14 1 0 -2.280122 1.943687 0.674297 15 1 0 -2.483705 1.743721 -1.070361 16 8 0 1.644878 -0.598883 -0.576849 17 8 0 1.485277 -1.883748 -0.028477 18 1 0 0.657786 -2.163695 -0.432260 19 8 0 -2.065118 -0.574029 -0.009814 20 8 0 -1.587317 -1.763928 -0.030340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9732694 1.3981212 0.9105970 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 513.2499059741 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 = 513.2366622509 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004127 0.003315 0.003062 Ang= -0.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865687473 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0052 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000158365 0.002673306 0.001859295 2 6 0.001936046 0.001041612 -0.001385141 3 1 -0.000897761 0.000857975 -0.002650606 4 1 0.003404739 0.000835920 -0.001647762 5 6 -0.000680765 0.000507866 0.002455437 6 1 0.002598364 -0.000552284 0.002507737 7 6 -0.000144897 -0.001034656 0.002407072 8 1 -0.000533318 0.002370802 0.003018183 9 1 0.000415219 -0.003218189 0.000449843 10 6 -0.002140543 0.000046448 0.000069602 11 1 0.000870717 -0.001015086 -0.002971076 12 6 0.000066340 0.002040039 -0.001178435 13 1 0.000763206 0.003125405 -0.000576456 14 1 -0.001905722 0.001018132 0.002660861 15 1 -0.002780298 0.000526504 -0.002505090 16 8 0.003192096 0.005831994 -0.008394941 17 8 0.003408762 -0.008355909 0.004018559 18 1 -0.004731735 -0.000582863 0.002597046 19 8 -0.006594737 0.009716381 0.001375175 20 8 0.003912650 -0.015833397 -0.002109304 ------------------------------------------------------------------- Cartesian Forces: Max 0.015833397 RMS 0.003658642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016065840 RMS 0.003438342 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.27D-03 DEPred=-2.24D-03 R=-1.01D+00 Trust test=-1.01D+00 RLast= 4.82D-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 -0.74564. Iteration 1 RMS(Cart)= 0.08148370 RMS(Int)= 0.00995907 Iteration 2 RMS(Cart)= 0.01665602 RMS(Int)= 0.00076810 Iteration 3 RMS(Cart)= 0.00077223 RMS(Int)= 0.00000641 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000636 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04929 0.00324 0.00740 0.00000 0.00740 2.05669 R2 2.05288 0.00274 0.00647 0.00000 0.00647 2.05935 R3 2.04599 0.00376 0.00758 0.00000 0.00758 2.05357 R4 2.84914 0.00731 0.01191 0.00000 0.01191 2.86105 R5 2.05679 0.00363 0.00622 0.00000 0.00622 2.06301 R6 2.87254 0.00783 0.00984 0.00000 0.00984 2.88238 R7 2.66754 0.00372 0.01212 0.00000 0.01212 2.67966 R8 2.05187 0.00376 0.00775 0.00000 0.00775 2.05962 R9 2.04800 0.00285 0.00690 0.00000 0.00690 2.05490 R10 2.86496 0.00917 0.01330 0.00000 0.01330 2.87825 R11 2.05190 0.00321 0.00529 0.00000 0.00529 2.05719 R12 2.83512 0.00782 0.01165 0.00000 0.01165 2.84677 R13 2.75565 0.00608 0.02004 0.00000 0.02004 2.77570 R14 2.04980 0.00294 0.00704 0.00000 0.00704 2.05684 R15 2.05027 0.00338 0.00712 0.00000 0.00712 2.05739 R16 2.04702 0.00370 0.00745 0.00000 0.00745 2.05447 R17 2.65711 0.01096 0.03081 0.00000 0.03081 2.68792 R18 1.81861 0.00326 0.01282 0.00000 0.01282 1.83143 R19 2.42340 0.01607 0.02659 0.00000 0.02659 2.44999 A1 1.89418 -0.00041 -0.00015 0.00000 -0.00015 1.89403 A2 1.90061 -0.00067 -0.00194 0.00000 -0.00194 1.89867 A3 1.91614 0.00020 -0.00057 0.00000 -0.00057 1.91557 A4 1.89083 -0.00110 -0.00152 0.00000 -0.00152 1.88930 A5 1.93692 0.00093 0.00443 0.00000 0.00443 1.94135 A6 1.92443 0.00099 -0.00038 0.00000 -0.00038 1.92405 A7 1.91935 -0.00199 0.00208 0.00000 0.00210 1.92145 A8 1.96354 0.00490 0.01368 0.00000 0.01369 1.97723 A9 1.82855 0.00115 -0.00203 0.00000 -0.00205 1.82650 A10 1.89299 -0.00021 0.00106 0.00000 0.00109 1.89408 A11 1.89599 0.00039 0.00089 0.00000 0.00090 1.89690 A12 1.96202 -0.00435 -0.01605 0.00000 -0.01606 1.94596 A13 1.88831 0.00005 0.00593 0.00000 0.00593 1.89424 A14 1.90906 -0.00265 -0.00851 0.00000 -0.00851 1.90054 A15 1.96739 0.00359 0.00246 0.00000 0.00247 1.96985 A16 1.86776 0.00069 -0.00028 0.00000 -0.00028 1.86747 A17 1.92058 -0.00173 0.00351 0.00000 0.00352 1.92410 A18 1.90803 -0.00010 -0.00331 0.00000 -0.00331 1.90472 A19 1.91974 0.00038 0.00484 0.00000 0.00484 1.92458 A20 1.99750 -0.00070 0.00447 0.00000 0.00448 2.00198 A21 1.92699 0.00189 -0.00147 0.00000 -0.00148 1.92551 A22 1.94180 -0.00006 0.00218 0.00000 0.00219 1.94400 A23 1.83326 -0.00107 -0.00483 0.00000 -0.00483 1.82843 A24 1.83581 -0.00045 -0.00670 0.00000 -0.00670 1.82911 A25 1.89651 0.00188 0.00341 0.00000 0.00341 1.89993 A26 1.92907 0.00027 0.00245 0.00000 0.00245 1.93152 A27 1.94131 0.00061 -0.00024 0.00000 -0.00024 1.94107 A28 1.89111 -0.00095 -0.00088 0.00000 -0.00087 1.89023 A29 1.89820 -0.00112 -0.00194 0.00000 -0.00194 1.89626 A30 1.90667 -0.00073 -0.00288 0.00000 -0.00288 1.90380 A31 1.90568 -0.00836 -0.02000 0.00000 -0.02000 1.88568 A32 1.77193 0.00242 -0.01917 0.00000 -0.01917 1.75276 A33 1.95789 0.00584 0.00265 0.00000 0.00265 1.96054 D1 -1.06882 -0.00051 -0.00141 0.00000 -0.00140 -1.07022 D2 1.04323 0.00112 0.01087 0.00000 0.01087 1.05410 D3 -3.10341 -0.00064 -0.00235 0.00000 -0.00235 -3.10576 D4 3.12041 -0.00072 -0.00368 0.00000 -0.00367 3.11674 D5 -1.05073 0.00092 0.00860 0.00000 0.00860 -1.04213 D6 1.08582 -0.00084 -0.00462 0.00000 -0.00462 1.08120 D7 1.02522 -0.00059 -0.00440 0.00000 -0.00439 1.02083 D8 3.13727 0.00104 0.00788 0.00000 0.00788 -3.13804 D9 -1.00937 -0.00072 -0.00534 0.00000 -0.00534 -1.01471 D10 -0.96946 -0.00077 -0.01757 0.00000 -0.01756 -0.98702 D11 -2.99822 -0.00019 -0.01589 0.00000 -0.01588 -3.01410 D12 1.15841 -0.00059 -0.00730 0.00000 -0.00729 1.15112 D13 1.15762 -0.00024 -0.00506 0.00000 -0.00506 1.15256 D14 -0.87114 0.00033 -0.00338 0.00000 -0.00338 -0.87452 D15 -2.99770 -0.00007 0.00521 0.00000 0.00521 -2.99249 D16 -3.02880 -0.00261 -0.01313 0.00000 -0.01314 -3.04194 D17 1.22563 -0.00204 -0.01145 0.00000 -0.01146 1.21417 D18 -0.90093 -0.00244 -0.00286 0.00000 -0.00287 -0.90380 D19 3.01203 -0.00323 0.00284 0.00000 0.00284 3.01488 D20 0.96141 -0.00171 0.00105 0.00000 0.00105 0.96246 D21 -1.13362 0.00102 0.00907 0.00000 0.00906 -1.12456 D22 0.29164 -0.00137 -0.06563 0.00000 -0.06563 0.22601 D23 -1.90925 -0.00105 -0.07622 0.00000 -0.07622 -1.98546 D24 2.30688 -0.00135 -0.06953 0.00000 -0.06953 2.23735 D25 2.40118 -0.00010 -0.05383 0.00000 -0.05383 2.34735 D26 0.20029 0.00022 -0.06442 0.00000 -0.06442 0.13588 D27 -1.86677 -0.00008 -0.05773 0.00000 -0.05773 -1.92449 D28 -1.83550 -0.00033 -0.05409 0.00000 -0.05409 -1.88959 D29 2.24680 -0.00001 -0.06468 0.00000 -0.06468 2.18212 D30 0.17974 -0.00031 -0.05799 0.00000 -0.05799 0.12175 D31 1.06192 -0.00061 0.00580 0.00000 0.00579 1.06771 D32 -1.01105 -0.00076 0.00330 0.00000 0.00330 -1.00775 D33 -3.13224 -0.00043 0.00544 0.00000 0.00544 -3.12680 D34 -1.12744 -0.00052 -0.00631 0.00000 -0.00631 -1.13375 D35 3.08277 -0.00066 -0.00880 0.00000 -0.00880 3.07397 D36 0.96159 -0.00033 -0.00666 0.00000 -0.00666 0.95492 D37 -3.10327 0.00101 0.00192 0.00000 0.00192 -3.10135 D38 1.10694 0.00086 -0.00057 0.00000 -0.00057 1.10638 D39 -1.01424 0.00119 0.00157 0.00000 0.00157 -1.01267 D40 -1.06364 -0.00219 -0.05514 0.00000 -0.05514 -1.11878 D41 1.00518 -0.00139 -0.05291 0.00000 -0.05291 0.95227 D42 3.05612 -0.00214 -0.05551 0.00000 -0.05551 3.00061 D43 1.89598 -0.00737 -0.27943 0.00000 -0.27943 1.61655 Item Value Threshold Converged? Maximum Force 0.016066 0.000450 NO RMS Force 0.003438 0.000300 NO Maximum Displacement 0.475948 0.001800 NO RMS Displacement 0.092259 0.001200 NO Predicted change in Energy=-3.405538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.669453 2.569160 0.390453 2 6 0 1.766038 1.737719 -0.305173 3 1 0 1.103581 1.916069 -1.151886 4 1 0 2.787991 1.706382 -0.673354 5 6 0 1.422081 0.440939 0.396437 6 1 0 2.111894 0.268314 1.224787 7 6 0 -0.003417 0.408082 0.938081 8 1 0 -0.139246 1.257291 1.607624 9 1 0 -0.132515 -0.491429 1.535296 10 6 0 -1.055555 0.431541 -0.162969 11 1 0 -0.594051 0.238371 -1.129814 12 6 0 -1.902847 1.676639 -0.197745 13 1 0 -1.258480 2.535846 -0.374499 14 1 0 -2.412425 1.821361 0.753415 15 1 0 -2.642322 1.627209 -0.993167 16 8 0 1.628813 -0.562848 -0.583583 17 8 0 1.489399 -1.829954 0.047438 18 1 0 0.549280 -2.002926 -0.112278 19 8 0 -2.011797 -0.668001 0.021652 20 8 0 -1.452608 -1.831891 -0.094682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088356 0.000000 3 H 1.767923 1.089762 0.000000 4 H 1.768389 1.086705 1.763575 0.000000 5 C 2.142558 1.514002 2.162118 2.147442 0.000000 6 H 2.487118 2.149312 3.062738 2.475496 1.091698 7 C 2.787230 2.538618 2.804894 3.474804 1.525288 8 H 2.544386 2.742209 3.097338 3.738082 2.138024 9 H 3.731616 3.458457 3.813781 4.270581 2.140813 10 C 3.507329 3.112508 2.800651 4.081489 2.540020 11 H 3.587094 2.915150 2.386863 3.715053 2.536783 12 C 3.728794 3.670966 3.163277 4.714982 3.596548 13 H 3.026393 3.128821 2.562769 4.141407 3.488321 14 H 4.165654 4.311282 4.000180 5.393812 4.091019 15 H 4.625265 4.463091 3.760375 5.440298 4.456187 16 O 3.280225 2.321412 2.596895 2.549736 1.418015 17 O 4.416139 3.595713 3.952204 3.835564 2.298540 18 H 4.734078 3.938290 4.092255 4.368706 2.644437 19 O 4.915977 4.490694 4.214284 5.399878 3.627910 20 O 5.417736 4.811039 4.658217 5.553099 3.697403 6 7 8 9 10 6 H 0.000000 7 C 2.139223 0.000000 8 H 2.488428 1.089905 0.000000 9 H 2.389770 1.087406 1.750228 0.000000 10 C 3.461971 1.523107 2.157889 2.141957 0.000000 11 H 3.587086 2.157276 2.956115 2.801506 1.088618 12 C 4.486104 2.550917 2.558418 3.292116 1.506448 13 H 4.365643 2.797397 2.610785 3.752267 2.124623 14 H 4.806621 2.799067 2.493028 3.340408 2.147663 15 H 5.419270 3.489958 3.628545 4.144982 2.153295 16 O 2.048024 2.433586 3.352660 2.756270 2.893364 17 O 2.485233 2.833822 3.823316 2.576039 3.411073 18 H 3.063991 2.687319 3.749819 2.337513 2.916280 19 O 4.396481 2.455888 3.119055 2.419503 1.468835 20 O 4.342526 2.860809 3.763749 2.489239 2.299008 11 12 13 14 15 11 H 0.000000 12 C 2.156459 0.000000 13 H 2.508058 1.088433 0.000000 14 H 3.059231 1.088724 1.764729 0.000000 15 H 2.478498 1.087180 1.767311 1.772314 0.000000 16 O 2.425169 4.199619 4.240528 4.878895 4.817333 17 O 3.163013 4.885043 5.175816 5.390244 5.486888 18 H 2.714036 4.422605 4.892566 4.913887 4.913264 19 O 2.038966 2.357402 3.314975 2.625435 2.587549 20 O 2.468724 3.538802 4.380993 3.871275 3.766705 16 17 18 19 20 16 O 0.000000 17 O 1.422386 0.000000 18 H 1.860469 0.969150 0.000000 19 O 3.692073 3.689060 2.891206 0.000000 20 O 3.368181 2.945438 2.009257 1.296481 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.758140 2.499846 0.425583 2 6 0 1.832078 1.671996 -0.277066 3 1 0 1.183426 1.880812 -1.127494 4 1 0 2.855473 1.608882 -0.637075 5 6 0 1.437780 0.381436 0.409363 6 1 0 2.114126 0.177569 1.241710 7 6 0 0.007400 0.392695 0.938880 8 1 0 -0.104923 1.239892 1.615293 9 1 0 -0.157634 -0.507285 1.526461 10 6 0 -1.033826 0.462468 -0.170550 11 1 0 -0.570951 0.262413 -1.135337 12 6 0 -1.837528 1.736261 -0.200527 13 1 0 -1.162539 2.574364 -0.363806 14 1 0 -2.349976 1.889698 0.747721 15 1 0 -2.571411 1.719621 -1.002461 16 8 0 1.618317 -0.619830 -0.578381 17 8 0 1.430059 -1.887127 0.039436 18 1 0 0.485959 -2.026161 -0.129670 19 8 0 -2.028815 -0.605156 -0.004257 20 8 0 -1.508951 -1.786486 -0.126988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9579556 1.4112450 0.9130869 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 512.5561607826 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 = 512.5429832343 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-ss-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001136 0.000641 0.001219 Ang= -0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002986 -0.002698 -0.001839 Ang= 0.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.868409178 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000052815 0.000913315 0.000234909 2 6 0.000591829 0.001155573 0.000416330 3 1 -0.000085872 0.000285009 -0.000697298 4 1 0.000796276 0.000369996 -0.000530035 5 6 0.000924792 0.000697104 -0.002286914 6 1 0.000907805 -0.000189563 0.000586281 7 6 -0.000444799 0.000567477 0.001661731 8 1 -0.000353010 0.000153656 0.000971896 9 1 0.000117031 -0.000505252 0.000398371 10 6 -0.003759855 -0.000707019 0.000716272 11 1 0.000121880 -0.000477822 -0.000783773 12 6 0.000244833 0.001397885 -0.000727479 13 1 0.000006799 0.000872941 -0.000083706 14 1 -0.000474249 0.000296703 0.000660845 15 1 -0.000757774 0.000336808 -0.000617039 16 8 0.002037773 -0.001272288 0.002195590 17 8 0.000231853 0.000578484 -0.002236282 18 1 -0.001412836 -0.003054910 0.000843368 19 8 0.002060871 -0.000109458 -0.000574969 20 8 -0.000806162 -0.001308642 -0.000148098 ------------------------------------------------------------------- Cartesian Forces: Max 0.003759855 RMS 0.001103683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005560504 RMS 0.001263121 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00272 0.00392 0.00497 0.00558 Eigenvalues --- 0.01254 0.02474 0.03576 0.03755 0.04415 Eigenvalues --- 0.04791 0.04886 0.04987 0.05587 0.05610 Eigenvalues --- 0.05708 0.05879 0.07716 0.07897 0.08298 Eigenvalues --- 0.12247 0.14897 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16078 0.16872 0.18104 Eigenvalues --- 0.19192 0.20164 0.22011 0.24956 0.28250 Eigenvalues --- 0.28980 0.29891 0.29981 0.31304 0.33902 Eigenvalues --- 0.33966 0.34026 0.34123 0.34148 0.34180 Eigenvalues --- 0.34247 0.34301 0.34333 0.34390 0.35053 Eigenvalues --- 0.37770 0.42646 0.51197 0.58219 RFO step: Lambda=-7.57176494D-04 EMin= 2.27764418D-03 Quartic linear search produced a step of 0.00917. Iteration 1 RMS(Cart)= 0.06597284 RMS(Int)= 0.00116064 Iteration 2 RMS(Cart)= 0.00176765 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05669 0.00084 -0.00002 0.00063 0.00061 2.05730 R2 2.05935 0.00064 -0.00002 0.00033 0.00031 2.05966 R3 2.05357 0.00092 -0.00002 0.00083 0.00081 2.05438 R4 2.86105 0.00291 -0.00004 0.00597 0.00593 2.86698 R5 2.06301 0.00105 -0.00002 0.00146 0.00144 2.06445 R6 2.88238 0.00429 -0.00003 0.01041 0.01038 2.89276 R7 2.67966 0.00222 -0.00004 0.00159 0.00155 2.68121 R8 2.05962 0.00076 -0.00002 0.00048 0.00045 2.06008 R9 2.05490 0.00062 -0.00002 0.00019 0.00017 2.05507 R10 2.87825 0.00346 -0.00004 0.00775 0.00771 2.88597 R11 2.05719 0.00083 -0.00002 0.00111 0.00109 2.05828 R12 2.84677 0.00297 -0.00004 0.00607 0.00603 2.85281 R13 2.77570 0.00015 -0.00006 -0.00347 -0.00353 2.77217 R14 2.05684 0.00071 -0.00002 0.00037 0.00035 2.05719 R15 2.05739 0.00084 -0.00002 0.00072 0.00069 2.05808 R16 2.05447 0.00095 -0.00002 0.00093 0.00091 2.05538 R17 2.68792 0.00170 -0.00010 -0.00243 -0.00253 2.68539 R18 1.83143 0.00178 -0.00004 -0.00004 -0.00008 1.83134 R19 2.44999 0.00084 -0.00008 -0.00382 -0.00390 2.44609 A1 1.89403 -0.00033 0.00000 -0.00116 -0.00116 1.89287 A2 1.89867 -0.00044 0.00001 -0.00157 -0.00157 1.89711 A3 1.91557 0.00048 0.00000 0.00282 0.00282 1.91839 A4 1.88930 -0.00049 0.00000 -0.00304 -0.00304 1.88626 A5 1.94135 0.00028 -0.00001 0.00043 0.00041 1.94177 A6 1.92405 0.00045 0.00000 0.00234 0.00234 1.92639 A7 1.92145 -0.00032 -0.00001 -0.00602 -0.00601 1.91544 A8 1.97723 0.00000 -0.00004 0.00212 0.00202 1.97924 A9 1.82650 0.00037 0.00001 0.00756 0.00751 1.83401 A10 1.89408 -0.00005 0.00000 -0.00326 -0.00325 1.89083 A11 1.89690 -0.00066 0.00000 -0.00915 -0.00913 1.88777 A12 1.94596 0.00062 0.00005 0.00840 0.00840 1.95436 A13 1.89424 -0.00025 -0.00002 0.00052 0.00050 1.89474 A14 1.90054 -0.00082 0.00003 -0.00299 -0.00297 1.89757 A15 1.96985 0.00186 -0.00001 0.00759 0.00758 1.97743 A16 1.86747 0.00009 0.00000 -0.00369 -0.00370 1.86378 A17 1.92410 -0.00075 -0.00001 -0.00310 -0.00312 1.92098 A18 1.90472 -0.00021 0.00001 0.00106 0.00107 1.90579 A19 1.92458 0.00014 -0.00002 -0.00281 -0.00282 1.92176 A20 2.00198 -0.00020 -0.00001 0.00030 0.00025 2.00223 A21 1.92551 -0.00001 0.00000 0.00406 0.00404 1.92955 A22 1.94400 -0.00020 -0.00001 -0.00401 -0.00401 1.93999 A23 1.82843 -0.00048 0.00002 -0.00547 -0.00544 1.82299 A24 1.82911 0.00074 0.00002 0.00809 0.00810 1.83721 A25 1.89993 0.00062 -0.00001 0.00294 0.00293 1.90286 A26 1.93152 0.00009 -0.00001 -0.00028 -0.00029 1.93123 A27 1.94107 0.00042 0.00000 0.00230 0.00230 1.94337 A28 1.89023 -0.00038 0.00000 -0.00197 -0.00197 1.88826 A29 1.89626 -0.00048 0.00001 -0.00180 -0.00180 1.89446 A30 1.90380 -0.00031 0.00001 -0.00132 -0.00131 1.90248 A31 1.88568 0.00556 0.00006 0.01868 0.01874 1.90442 A32 1.75276 0.00542 0.00006 0.03067 0.03073 1.78349 A33 1.96054 0.00309 -0.00001 0.00996 0.00995 1.97049 D1 -1.07022 -0.00016 0.00000 -0.00740 -0.00740 -1.07762 D2 1.05410 -0.00046 -0.00003 -0.01454 -0.01458 1.03952 D3 -3.10576 0.00056 0.00001 0.00205 0.00207 -3.10369 D4 3.11674 -0.00024 0.00001 -0.00808 -0.00807 3.10866 D5 -1.04213 -0.00054 -0.00003 -0.01522 -0.01525 -1.05738 D6 1.08120 0.00048 0.00001 0.00137 0.00139 1.08260 D7 1.02083 -0.00011 0.00001 -0.00609 -0.00608 1.01475 D8 -3.13804 -0.00041 -0.00002 -0.01323 -0.01326 3.13189 D9 -1.01471 0.00060 0.00002 0.00336 0.00339 -1.01132 D10 -0.98702 0.00004 0.00006 -0.06579 -0.06573 -1.05275 D11 -3.01410 0.00052 0.00005 -0.06007 -0.06001 -3.07411 D12 1.15112 0.00015 0.00002 -0.06431 -0.06427 1.08685 D13 1.15256 -0.00041 0.00002 -0.07442 -0.07441 1.07815 D14 -0.87452 0.00007 0.00001 -0.06870 -0.06869 -0.94322 D15 -2.99249 -0.00030 -0.00002 -0.07294 -0.07295 -3.06544 D16 -3.04194 -0.00087 0.00004 -0.08271 -0.08268 -3.12462 D17 1.21417 -0.00039 0.00004 -0.07699 -0.07697 1.13720 D18 -0.90380 -0.00076 0.00001 -0.08123 -0.08123 -0.98503 D19 3.01488 -0.00079 -0.00001 -0.03527 -0.03532 2.97956 D20 0.96246 -0.00030 0.00000 -0.02791 -0.02792 0.93454 D21 -1.12456 -0.00020 -0.00003 -0.02313 -0.02312 -1.14767 D22 0.22601 -0.00005 0.00021 0.00588 0.00610 0.23210 D23 -1.98546 0.00026 0.00024 0.01349 0.01373 -1.97173 D24 2.23735 -0.00056 0.00022 -0.00003 0.00019 2.23754 D25 2.34735 0.00037 0.00017 0.00957 0.00974 2.35708 D26 0.13588 0.00068 0.00020 0.01717 0.01737 0.15325 D27 -1.92449 -0.00014 0.00018 0.00365 0.00383 -1.92067 D28 -1.88959 -0.00008 0.00017 0.00392 0.00408 -1.88551 D29 2.18212 0.00023 0.00020 0.01152 0.01172 2.19384 D30 0.12175 -0.00059 0.00018 -0.00200 -0.00183 0.11993 D31 1.06771 -0.00021 -0.00002 -0.00784 -0.00787 1.05985 D32 -1.00775 -0.00019 -0.00001 -0.00708 -0.00709 -1.01484 D33 -3.12680 -0.00015 -0.00002 -0.00677 -0.00679 -3.13359 D34 -1.13375 -0.00008 0.00002 -0.00081 -0.00079 -1.13454 D35 3.07397 -0.00005 0.00003 -0.00004 -0.00002 3.07395 D36 0.95492 -0.00001 0.00002 0.00026 0.00028 0.95521 D37 -3.10135 0.00018 -0.00001 0.00304 0.00304 -3.09831 D38 1.10638 0.00020 0.00000 0.00380 0.00381 1.11019 D39 -1.01267 0.00024 0.00000 0.00411 0.00412 -1.00856 D40 -1.11878 -0.00011 0.00017 -0.03269 -0.03250 -1.15128 D41 0.95227 -0.00023 0.00017 -0.03705 -0.03689 0.91539 D42 3.00061 -0.00033 0.00017 -0.04042 -0.04026 2.96035 D43 1.61655 0.00061 0.00087 0.00893 0.00980 1.62635 Item Value Threshold Converged? Maximum Force 0.005561 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.231098 0.001800 NO RMS Displacement 0.066216 0.001200 NO Predicted change in Energy=-4.007894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.615401 2.574803 0.324770 2 6 0 1.744338 1.723203 -0.341090 3 1 0 1.094449 1.859548 -1.205380 4 1 0 2.773220 1.707726 -0.691830 5 6 0 1.417879 0.437466 0.395134 6 1 0 2.104166 0.308787 1.235327 7 6 0 -0.014860 0.391339 0.932182 8 1 0 -0.150376 1.217261 1.630685 9 1 0 -0.144877 -0.526049 1.501518 10 6 0 -1.074003 0.454956 -0.166214 11 1 0 -0.614840 0.286304 -1.139391 12 6 0 -1.907069 1.713929 -0.167736 13 1 0 -1.253796 2.571557 -0.318720 14 1 0 -2.416573 1.838522 0.786727 15 1 0 -2.646977 1.698117 -0.964788 16 8 0 1.667195 -0.598128 -0.542140 17 8 0 1.595960 -1.852971 0.120938 18 1 0 0.671571 -2.107081 -0.020833 19 8 0 -2.034862 -0.643774 -0.019469 20 8 0 -1.502678 -1.807641 -0.213654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088677 0.000000 3 H 1.767580 1.089928 0.000000 4 H 1.768006 1.087133 1.762117 0.000000 5 C 2.147597 1.517142 2.165309 2.152209 0.000000 6 H 2.490548 2.148287 3.062913 2.473580 1.092462 7 C 2.791812 2.547520 2.820527 3.484779 1.530781 8 H 2.581918 2.780973 3.163128 3.765906 2.143382 9 H 3.754810 3.467487 3.815009 4.279699 2.143514 10 C 3.459438 3.095493 2.784767 4.080053 2.554387 11 H 3.514964 2.875358 2.324031 3.701312 2.551385 12 C 3.659434 3.655531 3.179154 4.709546 3.605753 13 H 2.940472 3.115929 2.609095 4.135489 3.493104 14 H 4.124601 4.312592 4.036856 5.397888 4.101137 15 H 4.538657 4.435457 3.752628 5.427075 4.467850 16 O 3.289636 2.331297 2.609232 2.561770 1.418836 17 O 4.432506 3.608948 3.974094 3.837330 2.313655 18 H 4.788558 3.990547 4.161264 4.406804 2.684162 19 O 4.878746 4.470836 4.179186 5.394375 3.641758 20 O 5.405380 4.798563 4.601832 5.556057 3.733735 6 7 8 9 10 6 H 0.000000 7 C 2.142192 0.000000 8 H 2.462639 1.090145 0.000000 9 H 2.413711 1.087496 1.748097 0.000000 10 C 3.476556 1.527188 2.159407 2.146387 0.000000 11 H 3.610095 2.159265 2.959008 2.802711 1.089196 12 C 4.475825 2.557248 2.562610 3.302913 1.509640 13 H 4.337176 2.802332 2.617601 3.760071 2.129691 14 H 4.793581 2.807797 2.496775 3.355999 2.150546 15 H 5.417020 3.497743 3.633280 4.158135 2.158105 16 O 2.042750 2.445808 3.364575 2.732277 2.960485 17 O 2.484620 2.879199 3.841269 2.587902 3.540860 18 H 3.076798 2.760712 3.801888 2.341752 3.103578 19 O 4.428707 2.461200 3.120536 2.428849 1.466967 20 O 4.425849 2.891722 3.792141 2.535334 2.303337 11 12 13 14 15 11 H 0.000000 12 C 2.156868 0.000000 13 H 2.510806 1.088618 0.000000 14 H 3.060319 1.089091 1.763917 0.000000 15 H 2.480581 1.087661 1.766708 1.772175 0.000000 16 O 2.519248 4.273306 4.316133 4.937642 4.905451 17 O 3.324540 5.007726 5.281179 5.492797 5.638399 18 H 2.938421 4.612058 5.068080 5.075094 5.136472 19 O 2.033651 2.365814 3.322344 2.637698 2.598609 20 O 2.455576 3.545010 4.387523 3.889791 3.763504 16 17 18 19 20 16 O 0.000000 17 O 1.421048 0.000000 18 H 1.881480 0.969105 0.000000 19 O 3.739050 3.829457 3.076695 0.000000 20 O 3.408653 3.116980 2.203226 1.294417 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.496538 2.638942 0.335084 2 6 0 1.661143 1.798932 -0.337601 3 1 0 0.999728 1.910191 -1.196725 4 1 0 2.687221 1.834581 -0.695023 5 6 0 1.400852 0.494221 0.391574 6 1 0 2.098099 0.392507 1.226424 7 6 0 -0.024452 0.376650 0.937444 8 1 0 -0.194193 1.190477 1.642632 9 1 0 -0.107078 -0.549700 1.501091 10 6 0 -1.092787 0.397464 -0.153670 11 1 0 -0.632719 0.257343 -1.130937 12 6 0 -1.984485 1.615548 -0.140943 13 1 0 -1.373557 2.504158 -0.290029 14 1 0 -2.492879 1.709404 0.817621 15 1 0 -2.728164 1.570105 -0.933333 16 8 0 1.692578 -0.522032 -0.554587 17 8 0 1.685266 -1.783301 0.100031 18 1 0 0.773004 -2.079944 -0.037615 19 8 0 -1.999570 -0.746512 -0.008560 20 8 0 -1.414227 -1.882524 -0.214386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9420870 1.3705930 0.8930698 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 509.1351029600 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 = 509.1219914070 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999216 -0.000563 -0.001099 -0.039581 Ang= -4.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.868136222 A.U. after 16 cycles NFock= 16 Conv=0.98D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000141772 0.000315050 0.000492605 2 6 0.000148789 -0.000567780 -0.000375225 3 1 -0.000021212 0.000269876 -0.000505158 4 1 0.000593972 0.000035786 -0.000188807 5 6 -0.000147170 0.000010890 0.001507635 6 1 0.000194088 0.000135995 0.000793895 7 6 0.000310537 0.000432009 -0.000955893 8 1 0.000096070 0.000263534 0.000782162 9 1 0.000089925 -0.000849593 0.000336517 10 6 -0.000079177 -0.001513856 -0.000490259 11 1 0.000250286 -0.000387486 -0.000574130 12 6 0.000245454 -0.000095582 0.000040664 13 1 0.000366463 0.000439488 -0.000066083 14 1 -0.000427148 0.000162682 0.000544235 15 1 -0.000432455 -0.000031209 -0.000396571 16 8 -0.001197321 -0.000960543 -0.001366806 17 8 -0.000603920 0.000725954 0.001140846 18 1 -0.000448267 0.001121554 -0.001775612 19 8 -0.001630830 0.002578292 0.000300558 20 8 0.002833689 -0.002085064 0.000755428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833689 RMS 0.000865889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003603507 RMS 0.001202975 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 2.73D-04 DEPred=-4.01D-04 R=-6.81D-01 Trust test=-6.81D-01 RLast= 2.40D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66026. Iteration 1 RMS(Cart)= 0.04373370 RMS(Int)= 0.00050503 Iteration 2 RMS(Cart)= 0.00076267 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00056 -0.00040 0.00000 -0.00040 2.05690 R2 2.05966 0.00045 -0.00021 0.00000 -0.00021 2.05946 R3 2.05438 0.00062 -0.00053 0.00000 -0.00053 2.05385 R4 2.86698 0.00045 -0.00392 0.00000 -0.00392 2.86306 R5 2.06445 0.00072 -0.00095 0.00000 -0.00095 2.06350 R6 2.89276 -0.00139 -0.00685 0.00000 -0.00685 2.88590 R7 2.68121 0.00028 -0.00102 0.00000 -0.00102 2.68019 R8 2.06008 0.00069 -0.00030 0.00000 -0.00030 2.05978 R9 2.05507 0.00088 -0.00011 0.00000 -0.00011 2.05496 R10 2.88597 -0.00090 -0.00509 0.00000 -0.00509 2.88088 R11 2.05828 0.00068 -0.00072 0.00000 -0.00072 2.05756 R12 2.85281 0.00053 -0.00398 0.00000 -0.00398 2.84882 R13 2.77217 -0.00105 0.00233 0.00000 0.00233 2.77450 R14 2.05719 0.00058 -0.00023 0.00000 -0.00023 2.05696 R15 2.05808 0.00070 -0.00046 0.00000 -0.00046 2.05763 R16 2.05538 0.00059 -0.00060 0.00000 -0.00060 2.05478 R17 2.68539 -0.00187 0.00167 0.00000 0.00167 2.68706 R18 1.83134 0.00039 0.00006 0.00000 0.00006 1.83140 R19 2.44609 0.00293 0.00258 0.00000 0.00258 2.44867 A1 1.89287 -0.00003 0.00077 0.00000 0.00077 1.89363 A2 1.89711 0.00010 0.00103 0.00000 0.00103 1.89814 A3 1.91839 -0.00039 -0.00186 0.00000 -0.00186 1.91653 A4 1.88626 -0.00023 0.00201 0.00000 0.00200 1.88827 A5 1.94177 0.00055 -0.00027 0.00000 -0.00027 1.94149 A6 1.92639 0.00000 -0.00154 0.00000 -0.00154 1.92485 A7 1.91544 -0.00076 0.00397 0.00000 0.00397 1.91941 A8 1.97924 0.00321 -0.00133 0.00000 -0.00132 1.97793 A9 1.83401 -0.00081 -0.00496 0.00000 -0.00495 1.82906 A10 1.89083 -0.00104 0.00214 0.00000 0.00214 1.89297 A11 1.88777 0.00179 0.00603 0.00000 0.00602 1.89379 A12 1.95436 -0.00239 -0.00555 0.00000 -0.00554 1.94883 A13 1.89474 0.00014 -0.00033 0.00000 -0.00033 1.89441 A14 1.89757 -0.00001 0.00196 0.00000 0.00197 1.89954 A15 1.97743 -0.00060 -0.00500 0.00000 -0.00500 1.97243 A16 1.86378 -0.00014 0.00244 0.00000 0.00244 1.86622 A17 1.92098 0.00159 0.00206 0.00000 0.00206 1.92304 A18 1.90579 -0.00096 -0.00071 0.00000 -0.00071 1.90508 A19 1.92176 -0.00025 0.00186 0.00000 0.00186 1.92363 A20 2.00223 0.00169 -0.00017 0.00000 -0.00016 2.00207 A21 1.92955 -0.00294 -0.00267 0.00000 -0.00266 1.92689 A22 1.93999 -0.00047 0.00265 0.00000 0.00265 1.94263 A23 1.82299 0.00043 0.00359 0.00000 0.00359 1.82657 A24 1.83721 0.00141 -0.00535 0.00000 -0.00534 1.83186 A25 1.90286 -0.00005 -0.00193 0.00000 -0.00193 1.90092 A26 1.93123 0.00020 0.00019 0.00000 0.00019 1.93142 A27 1.94337 -0.00004 -0.00152 0.00000 -0.00152 1.94185 A28 1.88826 -0.00004 0.00130 0.00000 0.00130 1.88956 A29 1.89446 0.00003 0.00119 0.00000 0.00119 1.89565 A30 1.90248 -0.00010 0.00087 0.00000 0.00087 1.90335 A31 1.90442 -0.00089 -0.01238 0.00000 -0.01238 1.89205 A32 1.78349 -0.00352 -0.02029 0.00000 -0.02029 1.76320 A33 1.97049 -0.00360 -0.00657 0.00000 -0.00657 1.96392 D1 -1.07762 0.00035 0.00489 0.00000 0.00489 -1.07274 D2 1.03952 0.00066 0.00962 0.00000 0.00963 1.04915 D3 -3.10369 -0.00094 -0.00137 0.00000 -0.00137 -3.10506 D4 3.10866 0.00029 0.00533 0.00000 0.00533 3.11400 D5 -1.05738 0.00060 0.01007 0.00000 0.01007 -1.04731 D6 1.08260 -0.00100 -0.00092 0.00000 -0.00092 1.08167 D7 1.01475 0.00022 0.00401 0.00000 0.00402 1.01876 D8 3.13189 0.00053 0.00875 0.00000 0.00875 3.14065 D9 -1.01132 -0.00107 -0.00224 0.00000 -0.00224 -1.01356 D10 -1.05275 -0.00002 0.04340 0.00000 0.04340 -1.00935 D11 -3.07411 0.00007 0.03962 0.00000 0.03962 -3.03449 D12 1.08685 0.00171 0.04244 0.00000 0.04243 1.12928 D13 1.07815 0.00039 0.04913 0.00000 0.04913 1.12728 D14 -0.94322 0.00049 0.04536 0.00000 0.04536 -0.89786 D15 -3.06544 0.00212 0.04817 0.00000 0.04817 -3.01728 D16 -3.12462 0.00049 0.05459 0.00000 0.05460 -3.07003 D17 1.13720 0.00058 0.05082 0.00000 0.05082 1.18802 D18 -0.98503 0.00222 0.05363 0.00000 0.05363 -0.93140 D19 2.97956 0.00136 0.02332 0.00000 0.02333 3.00289 D20 0.93454 0.00180 0.01843 0.00000 0.01844 0.95298 D21 -1.14767 0.00336 0.01526 0.00000 0.01525 -1.13242 D22 0.23210 -0.00009 -0.00403 0.00000 -0.00403 0.22808 D23 -1.97173 -0.00057 -0.00907 0.00000 -0.00907 -1.98080 D24 2.23754 -0.00141 -0.00012 0.00000 -0.00013 2.23741 D25 2.35708 0.00083 -0.00643 0.00000 -0.00643 2.35066 D26 0.15325 0.00035 -0.01147 0.00000 -0.01147 0.14178 D27 -1.92067 -0.00049 -0.00253 0.00000 -0.00253 -1.92319 D28 -1.88551 0.00101 -0.00270 0.00000 -0.00270 -1.88820 D29 2.19384 0.00053 -0.00774 0.00000 -0.00774 2.18611 D30 0.11993 -0.00030 0.00120 0.00000 0.00121 0.12113 D31 1.05985 0.00077 0.00519 0.00000 0.00519 1.06504 D32 -1.01484 0.00074 0.00468 0.00000 0.00468 -1.01016 D33 -3.13359 0.00076 0.00448 0.00000 0.00448 -3.12910 D34 -1.13454 0.00015 0.00052 0.00000 0.00052 -1.13402 D35 3.07395 0.00012 0.00001 0.00000 0.00002 3.07397 D36 0.95521 0.00013 -0.00019 0.00000 -0.00019 0.95502 D37 -3.09831 -0.00089 -0.00201 0.00000 -0.00201 -3.10032 D38 1.11019 -0.00092 -0.00252 0.00000 -0.00252 1.10767 D39 -1.00856 -0.00090 -0.00272 0.00000 -0.00272 -1.01128 D40 -1.15128 0.00203 0.02146 0.00000 0.02145 -1.12983 D41 0.91539 0.00053 0.02435 0.00000 0.02435 0.93974 D42 2.96035 0.00079 0.02659 0.00000 0.02659 2.98694 D43 1.62635 0.00156 -0.00647 0.00000 -0.00647 1.61988 Item Value Threshold Converged? Maximum Force 0.003604 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.153661 0.001800 NO RMS Displacement 0.043727 0.001200 NO Predicted change in Energy=-6.447383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.651046 2.571576 0.368258 2 6 0 1.758586 1.733051 -0.317356 3 1 0 1.100197 1.897109 -1.170183 4 1 0 2.782953 1.707012 -0.679624 5 6 0 1.420713 0.439894 0.396099 6 1 0 2.109519 0.282216 1.228598 7 6 0 -0.007236 0.402507 0.936250 8 1 0 -0.142947 1.243942 1.615691 9 1 0 -0.136629 -0.503152 1.524092 10 6 0 -1.061779 0.439570 -0.164043 11 1 0 -0.601084 0.254672 -1.133110 12 6 0 -1.904266 1.689495 -0.187637 13 1 0 -1.256871 2.548259 -0.355650 14 1 0 -2.413815 1.827416 0.764691 15 1 0 -2.643918 1.651449 -0.983742 16 8 0 1.641846 -0.575059 -0.569577 17 8 0 1.525743 -1.838522 0.072349 18 1 0 0.590258 -2.039400 -0.081726 19 8 0 -2.019587 -0.659843 0.007737 20 8 0 -1.469459 -1.824320 -0.135083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088465 0.000000 3 H 1.767807 1.089818 0.000000 4 H 1.768259 1.086850 1.763080 0.000000 5 C 2.144270 1.515068 2.163202 2.149062 0.000000 6 H 2.488283 2.148965 3.062803 2.474847 1.091958 7 C 2.788794 2.541654 2.810214 3.478209 1.527154 8 H 2.556777 2.755310 3.119797 3.747506 2.139844 9 H 3.739744 3.461702 3.814461 4.273775 2.141733 10 C 3.491161 3.106615 2.794795 4.080955 2.544902 11 H 3.562897 2.901569 2.365023 3.710344 2.541741 12 C 3.705041 3.665407 3.167854 4.713001 3.599685 13 H 2.996760 3.123942 2.577447 4.139183 3.489955 14 H 4.151388 4.311457 4.012091 5.395085 4.094469 15 H 4.595786 4.453400 3.756795 5.435670 4.460163 16 O 3.283432 2.324783 2.601101 2.553837 1.418294 17 O 4.421790 3.600309 3.959788 3.836256 2.303698 18 H 4.752773 3.956248 4.115930 4.381894 2.657982 19 O 4.903629 4.483996 4.202208 5.398042 3.632617 20 O 5.414314 4.807119 4.639354 5.554263 3.709705 6 7 8 9 10 6 H 0.000000 7 C 2.140231 0.000000 8 H 2.479589 1.089987 0.000000 9 H 2.397770 1.087437 1.749505 0.000000 10 C 3.467181 1.524493 2.158407 2.143462 0.000000 11 H 3.595246 2.157953 2.957102 2.801917 1.088815 12 C 4.482926 2.553074 2.559835 3.295794 1.507532 13 H 4.356303 2.799080 2.613093 3.754928 2.126345 14 H 4.802437 2.802039 2.494290 3.345716 2.148642 15 H 5.418894 3.492610 3.630148 4.149462 2.154929 16 O 2.046233 2.437749 3.357029 2.748016 2.916079 17 O 2.485003 2.849308 3.829885 2.579584 3.455554 18 H 3.068388 2.712228 3.768175 2.338177 2.980150 19 O 4.407663 2.457698 3.119566 2.422687 1.468201 20 O 4.371064 2.871342 3.773470 2.504951 2.300487 11 12 13 14 15 11 H 0.000000 12 C 2.156599 0.000000 13 H 2.508993 1.088496 0.000000 14 H 3.059602 1.088848 1.764453 0.000000 15 H 2.479207 1.087343 1.767107 1.772267 0.000000 16 O 2.456981 4.224807 4.266549 4.899034 4.847334 17 O 3.218383 4.927419 5.212483 5.425731 5.539070 18 H 2.790604 4.487596 4.953134 4.969219 4.989578 19 O 2.037159 2.360267 3.317484 2.629611 2.591310 20 O 2.464212 3.541005 4.383297 3.877703 3.765707 16 17 18 19 20 16 O 0.000000 17 O 1.421931 0.000000 18 H 1.867653 0.969135 0.000000 19 O 3.707636 3.736686 2.953382 0.000000 20 O 3.380777 3.002409 2.071603 1.295780 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.667296 2.552870 0.394923 2 6 0 1.772783 1.719735 -0.297547 3 1 0 1.118198 1.894622 -1.151149 4 1 0 2.798237 1.691410 -0.656552 5 6 0 1.425671 0.422274 0.403552 6 1 0 2.110775 0.253782 1.236987 7 6 0 -0.004301 0.387774 0.938518 8 1 0 -0.137922 1.224021 1.624744 9 1 0 -0.140471 -0.522226 1.518066 10 6 0 -1.054850 0.439901 -0.164982 11 1 0 -0.591807 0.260939 -1.134044 12 6 0 -1.890671 1.694417 -0.180624 13 1 0 -1.238200 2.551166 -0.339010 14 1 0 -2.402756 1.826807 0.771128 15 1 0 -2.627774 1.667150 -0.979530 16 8 0 1.644783 -0.585464 -0.570107 17 8 0 1.519838 -1.853787 0.060475 18 1 0 0.583845 -2.048382 -0.098501 19 8 0 -2.019006 -0.655877 -0.005961 20 8 0 -1.474517 -1.821969 -0.156977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9513150 1.3982594 0.9061771 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 511.3773904829 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 = 511.3642318380 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.60D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-ss-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.000177 -0.000303 -0.014125 Ang= -1.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999675 0.000382 0.000798 0.025465 Ang= 2.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.868534597 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014233 0.000706261 0.000322042 2 6 0.000417575 0.000559264 0.000144065 3 1 -0.000063945 0.000279977 -0.000634475 4 1 0.000727342 0.000253705 -0.000416636 5 6 0.000513999 0.000444731 -0.000996952 6 1 0.000667746 -0.000075888 0.000661763 7 6 -0.000174158 0.000507459 0.000738826 8 1 -0.000195769 0.000189415 0.000910218 9 1 0.000108830 -0.000615603 0.000381701 10 6 -0.002460768 -0.000995802 0.000346679 11 1 0.000170096 -0.000465223 -0.000713209 12 6 0.000242871 0.000890956 -0.000450236 13 1 0.000132820 0.000725683 -0.000077145 14 1 -0.000458364 0.000251266 0.000621621 15 1 -0.000647052 0.000213033 -0.000539116 16 8 0.000863582 -0.001152421 0.001020283 17 8 -0.000210466 0.000599055 -0.001053583 18 1 -0.001101113 -0.001544422 -0.000126058 19 8 0.000847355 0.000799892 -0.000388867 20 8 0.000633653 -0.001571340 0.000249081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460768 RMS 0.000714208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003325976 RMS 0.000814311 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00360 0.00390 0.00497 0.00620 Eigenvalues --- 0.01639 0.03089 0.03380 0.04175 0.04380 Eigenvalues --- 0.04669 0.04884 0.05259 0.05583 0.05606 Eigenvalues --- 0.05705 0.05872 0.07724 0.08068 0.08320 Eigenvalues --- 0.12414 0.13174 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16003 0.16030 0.17847 0.18136 Eigenvalues --- 0.19454 0.21408 0.22528 0.26938 0.28258 Eigenvalues --- 0.29022 0.29791 0.30125 0.31825 0.33907 Eigenvalues --- 0.34019 0.34123 0.34145 0.34178 0.34225 Eigenvalues --- 0.34292 0.34328 0.34361 0.34755 0.35199 Eigenvalues --- 0.39540 0.42833 0.50894 0.60390 RFO step: Lambda=-4.79269737D-04 EMin= 2.69840690D-03 Quartic linear search produced a step of -0.00295. Iteration 1 RMS(Cart)= 0.03356986 RMS(Int)= 0.00033902 Iteration 2 RMS(Cart)= 0.00049090 RMS(Int)= 0.00002590 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05690 0.00075 0.00000 0.00092 0.00092 2.05782 R2 2.05946 0.00058 0.00000 0.00053 0.00053 2.05999 R3 2.05385 0.00082 0.00000 0.00125 0.00125 2.05510 R4 2.86306 0.00205 -0.00001 0.00747 0.00747 2.87053 R5 2.06350 0.00094 0.00000 0.00220 0.00220 2.06570 R6 2.88590 0.00207 -0.00001 0.00982 0.00981 2.89572 R7 2.68019 0.00154 0.00000 0.00084 0.00084 2.68103 R8 2.05978 0.00074 0.00000 0.00089 0.00089 2.06067 R9 2.05496 0.00071 0.00000 0.00062 0.00062 2.05558 R10 2.88088 0.00175 -0.00001 0.00782 0.00781 2.88868 R11 2.05756 0.00079 0.00000 0.00180 0.00180 2.05936 R12 2.84882 0.00214 -0.00001 0.00775 0.00774 2.85656 R13 2.77450 -0.00040 0.00000 -0.00661 -0.00661 2.76789 R14 2.05696 0.00066 0.00000 0.00063 0.00063 2.05759 R15 2.05763 0.00079 0.00000 0.00116 0.00116 2.05879 R16 2.05478 0.00083 0.00000 0.00135 0.00135 2.05613 R17 2.68706 0.00041 0.00000 -0.00632 -0.00632 2.68074 R18 1.83140 0.00140 0.00000 -0.00043 -0.00043 1.83097 R19 2.44867 0.00165 0.00000 -0.00449 -0.00449 2.44418 A1 1.89363 -0.00023 0.00000 -0.00138 -0.00139 1.89225 A2 1.89814 -0.00025 0.00000 -0.00197 -0.00197 1.89617 A3 1.91653 0.00018 0.00000 0.00273 0.00272 1.91925 A4 1.88827 -0.00040 0.00000 -0.00410 -0.00409 1.88418 A5 1.94149 0.00037 0.00000 0.00139 0.00139 1.94288 A6 1.92485 0.00030 0.00000 0.00309 0.00308 1.92793 A7 1.91941 -0.00055 0.00001 -0.00566 -0.00563 1.91378 A8 1.97793 0.00138 0.00000 0.00802 0.00799 1.98592 A9 1.82906 0.00002 -0.00001 0.00904 0.00900 1.83806 A10 1.89297 -0.00044 0.00000 -0.00556 -0.00556 1.88742 A11 1.89379 0.00034 0.00001 -0.00527 -0.00526 1.88853 A12 1.94883 -0.00077 -0.00001 -0.00081 -0.00091 1.94792 A13 1.89441 0.00007 0.00000 0.00834 0.00826 1.90267 A14 1.89954 -0.00052 0.00000 -0.01101 -0.01099 1.88855 A15 1.97243 0.00066 -0.00001 0.00585 0.00578 1.97821 A16 1.86622 -0.00005 0.00000 -0.00378 -0.00374 1.86248 A17 1.92304 0.00025 0.00000 0.00652 0.00643 1.92947 A18 1.90508 -0.00046 0.00000 -0.00662 -0.00662 1.89847 A19 1.92363 -0.00002 0.00000 -0.00520 -0.00521 1.91842 A20 2.00207 0.00062 0.00000 0.00391 0.00387 2.00594 A21 1.92689 -0.00132 0.00000 -0.00158 -0.00168 1.92521 A22 1.94263 -0.00034 0.00000 -0.00301 -0.00297 1.93966 A23 1.82657 -0.00018 0.00001 -0.00929 -0.00929 1.81728 A24 1.83186 0.00118 -0.00001 0.01484 0.01482 1.84668 A25 1.90092 0.00039 0.00000 0.00358 0.00358 1.90450 A26 1.93142 0.00013 0.00000 -0.00017 -0.00017 1.93125 A27 1.94185 0.00026 0.00000 0.00287 0.00287 1.94472 A28 1.88956 -0.00026 0.00000 -0.00249 -0.00249 1.88707 A29 1.89565 -0.00031 0.00000 -0.00218 -0.00219 1.89347 A30 1.90335 -0.00024 0.00000 -0.00179 -0.00179 1.90156 A31 1.89205 0.00333 -0.00002 0.01934 0.01932 1.91137 A32 1.76320 0.00212 -0.00003 0.03131 0.03127 1.79448 A33 1.96392 0.00042 -0.00001 0.00721 0.00720 1.97112 D1 -1.07274 0.00005 0.00001 -0.01029 -0.01029 -1.08303 D2 1.04915 0.00004 0.00001 -0.01606 -0.01607 1.03308 D3 -3.10506 -0.00010 0.00000 -0.00631 -0.00629 -3.11135 D4 3.11400 -0.00003 0.00001 -0.01125 -0.01125 3.10275 D5 -1.04731 -0.00004 0.00002 -0.01702 -0.01703 -1.06434 D6 1.08167 -0.00017 0.00000 -0.00727 -0.00725 1.07443 D7 1.01876 0.00004 0.00001 -0.00906 -0.00906 1.00970 D8 3.14065 0.00002 0.00001 -0.01483 -0.01484 3.12581 D9 -1.01356 -0.00011 0.00000 -0.00508 -0.00506 -1.01862 D10 -1.00935 0.00004 0.00007 0.01243 0.01247 -0.99689 D11 -3.03449 0.00034 0.00006 0.01832 0.01839 -3.01610 D12 1.12928 0.00085 0.00006 0.03065 0.03073 1.16001 D13 1.12728 -0.00005 0.00007 0.00653 0.00657 1.13385 D14 -0.89786 0.00025 0.00007 0.01243 0.01250 -0.88536 D15 -3.01728 0.00076 0.00007 0.02476 0.02484 -2.99243 D16 -3.07003 -0.00038 0.00008 -0.00407 -0.00400 -3.07403 D17 1.18802 -0.00008 0.00008 0.00183 0.00192 1.18994 D18 -0.93140 0.00043 0.00008 0.01416 0.01427 -0.91713 D19 3.00289 0.00017 0.00004 0.02304 0.02307 3.02596 D20 0.95298 0.00063 0.00003 0.02741 0.02745 0.98043 D21 -1.13242 0.00142 0.00002 0.03819 0.03821 -1.09421 D22 0.22808 -0.00015 -0.00001 -0.03039 -0.03042 0.19766 D23 -1.98080 -0.00017 -0.00001 -0.02502 -0.02506 -2.00586 D24 2.23741 -0.00114 0.00000 -0.04563 -0.04563 2.19178 D25 2.35066 0.00058 -0.00001 -0.01086 -0.01085 2.33980 D26 0.14178 0.00056 -0.00002 -0.00549 -0.00549 0.13629 D27 -1.92319 -0.00042 0.00000 -0.02610 -0.02607 -1.94926 D28 -1.88820 0.00040 0.00000 -0.01558 -0.01560 -1.90380 D29 2.18611 0.00038 -0.00001 -0.01021 -0.01024 2.17587 D30 0.12113 -0.00060 0.00000 -0.03082 -0.03081 0.09032 D31 1.06504 0.00020 0.00001 -0.00830 -0.00832 1.05672 D32 -1.01016 0.00020 0.00001 -0.00736 -0.00738 -1.01754 D33 -3.12910 0.00023 0.00001 -0.00692 -0.00694 -3.13604 D34 -1.13402 0.00001 0.00000 -0.00180 -0.00180 -1.13582 D35 3.07397 0.00001 0.00000 -0.00087 -0.00087 3.07310 D36 0.95502 0.00004 0.00000 -0.00042 -0.00042 0.95460 D37 -3.10032 -0.00026 0.00000 0.00246 0.00248 -3.09784 D38 1.10767 -0.00026 0.00000 0.00339 0.00342 1.11109 D39 -1.01128 -0.00023 0.00000 0.00383 0.00386 -1.00741 D40 -1.12983 0.00082 0.00003 0.01143 0.01145 -1.11837 D41 0.93974 0.00003 0.00004 -0.00075 -0.00068 0.93906 D42 2.98694 0.00008 0.00004 -0.00176 -0.00174 2.98519 D43 1.61988 0.00099 -0.00001 0.00179 0.00178 1.62166 Item Value Threshold Converged? Maximum Force 0.003326 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.111980 0.001800 NO RMS Displacement 0.033585 0.001200 NO Predicted change in Energy=-2.434313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.689854 2.578796 0.366888 2 6 0 1.795204 1.736665 -0.315409 3 1 0 1.153238 1.910739 -1.179061 4 1 0 2.824362 1.698992 -0.664835 5 6 0 1.427775 0.444929 0.394404 6 1 0 2.111968 0.277342 1.230294 7 6 0 -0.004481 0.424715 0.938756 8 1 0 -0.139200 1.268868 1.615777 9 1 0 -0.128979 -0.476930 1.534384 10 6 0 -1.069463 0.440966 -0.157713 11 1 0 -0.606189 0.262803 -1.127884 12 6 0 -1.935533 1.679560 -0.186519 13 1 0 -1.305547 2.551394 -0.355549 14 1 0 -2.448778 1.811777 0.765338 15 1 0 -2.675289 1.628825 -0.982797 16 8 0 1.637482 -0.581214 -0.562608 17 8 0 1.466486 -1.846972 0.054652 18 1 0 0.532609 -2.043398 -0.112914 19 8 0 -1.990019 -0.685733 0.011057 20 8 0 -1.412229 -1.834250 -0.130225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088950 0.000000 3 H 1.767545 1.090099 0.000000 4 H 1.767941 1.087512 1.761227 0.000000 5 C 2.150076 1.519020 2.167893 2.155253 0.000000 6 H 2.494060 2.149223 3.064659 2.473885 1.093122 7 C 2.799619 2.555975 2.834383 3.492511 1.532347 8 H 2.573144 2.773127 3.145395 3.764159 2.150823 9 H 3.742815 3.467596 3.835079 4.277081 2.138426 10 C 3.529781 3.148019 2.853731 4.123308 2.557548 11 H 3.587476 2.932418 2.411202 3.747764 2.547066 12 C 3.776019 3.733400 3.252551 4.783907 3.629550 13 H 3.081411 3.206252 2.670999 4.228285 3.531384 14 H 4.227926 4.380073 4.094508 5.464807 4.127170 15 H 4.666752 4.521321 3.843906 5.509281 4.487029 16 O 3.294293 2.336354 2.612342 2.572639 1.418738 17 O 4.442387 3.617659 3.967437 3.864628 2.317270 18 H 4.788956 3.990493 4.142107 4.422921 2.692669 19 O 4.932062 4.505831 4.247130 5.414980 3.620314 20 O 5.417104 4.803473 4.659036 5.542410 3.679065 6 7 8 9 10 6 H 0.000000 7 C 2.141510 0.000000 8 H 2.489875 1.090458 0.000000 9 H 2.383955 1.087767 1.747725 0.000000 10 C 3.474886 1.528626 2.167043 2.142484 0.000000 11 H 3.598554 2.158534 2.959378 2.804034 1.089769 12 C 4.511744 2.563171 2.577547 3.297817 1.511629 13 H 4.400638 2.809050 2.625140 3.758577 2.132787 14 H 4.834364 2.815778 2.520347 3.348295 2.152593 15 H 5.444456 3.503636 3.648822 4.153806 2.161122 16 O 2.043710 2.441727 3.365228 2.743836 2.921702 17 O 2.512268 2.847094 3.837160 2.571406 3.422104 18 H 3.111979 2.736067 3.796157 2.367512 2.956469 19 O 4.386382 2.456844 3.133867 2.414041 1.464704 20 O 4.327793 2.868344 3.781331 2.501993 2.301054 11 12 13 14 15 11 H 0.000000 12 C 2.158825 0.000000 13 H 2.514608 1.088829 0.000000 14 H 3.062473 1.089465 1.763632 0.000000 15 H 2.483594 1.088059 1.766569 1.772217 0.000000 16 O 2.462917 4.244877 4.303199 4.918065 4.864239 17 O 3.185203 4.905948 5.215175 5.405628 5.505612 18 H 2.765066 4.467389 4.954776 4.952007 4.953033 19 O 2.027780 2.374156 3.328948 2.648953 2.610464 20 O 2.458181 3.553009 4.392723 3.894865 3.783528 16 17 18 19 20 16 O 0.000000 17 O 1.418588 0.000000 18 H 1.887048 0.968910 0.000000 19 O 3.674068 3.646615 2.867452 0.000000 20 O 3.325325 2.884673 1.956129 1.293403 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.741287 2.538903 0.385179 2 6 0 1.833336 1.697449 -0.299871 3 1 0 1.200023 1.887955 -1.166438 4 1 0 2.863498 1.640106 -0.643617 5 6 0 1.435546 0.410748 0.402686 6 1 0 2.111367 0.225972 1.241756 7 6 0 0.000076 0.417699 0.938841 8 1 0 -0.121264 1.261796 1.618456 9 1 0 -0.146219 -0.483518 1.530148 10 6 0 -1.058044 0.459965 -0.163562 11 1 0 -0.592945 0.276135 -1.131800 12 6 0 -1.898468 1.716103 -0.192318 13 1 0 -1.249855 2.575528 -0.354296 14 1 0 -2.414360 1.855088 0.757140 15 1 0 -2.634524 1.683586 -0.992965 16 8 0 1.629748 -0.615746 -0.557217 17 8 0 1.429408 -1.880130 0.054003 18 1 0 0.492693 -2.056778 -0.119627 19 8 0 -2.002363 -0.648332 -0.004505 20 8 0 -1.447339 -1.807860 -0.147104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9403258 1.4112969 0.9086601 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 511.5504629788 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 = 511.5373965571 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.76D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.002277 0.000655 0.006794 Ang= 0.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.868373862 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000089525 -0.000036353 0.000534262 2 6 -0.000527940 -0.001491694 -0.000452256 3 1 -0.000523349 0.000019870 -0.000412340 4 1 0.000432386 -0.000199303 -0.000043814 5 6 -0.000395114 -0.000544511 0.002058833 6 1 0.000054522 0.000300160 0.000773490 7 6 0.000328882 -0.000155015 -0.000398696 8 1 0.000062960 0.000461753 -0.000089795 9 1 -0.000003490 -0.000425478 0.000414694 10 6 0.002177704 0.000827993 -0.001406022 11 1 0.000523561 0.000573503 -0.000428254 12 6 -0.000170645 -0.001440688 0.000647602 13 1 0.000632734 -0.000042275 -0.000109247 14 1 -0.000315290 0.000144776 0.000374609 15 1 -0.000224519 -0.000176491 -0.000261609 16 8 -0.001908578 0.000556853 -0.003436936 17 8 0.005547884 -0.000902961 0.003193720 18 1 -0.002148547 0.002639761 -0.001527270 19 8 -0.003368348 0.002704726 0.001153064 20 8 -0.000085288 -0.002814624 -0.000584035 ------------------------------------------------------------------- Cartesian Forces: Max 0.005547884 RMS 0.001421304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005933261 RMS 0.001264147 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 DE= 1.61D-04 DEPred=-2.43D-04 R=-6.60D-01 Trust test=-6.60D-01 RLast= 1.24D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61821. Iteration 1 RMS(Cart)= 0.02071887 RMS(Int)= 0.00012944 Iteration 2 RMS(Cart)= 0.00018910 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05782 0.00031 -0.00057 0.00000 -0.00057 2.05725 R2 2.05999 0.00064 -0.00033 0.00000 -0.00033 2.05966 R3 2.05510 0.00043 -0.00077 0.00000 -0.00077 2.05433 R4 2.87053 -0.00145 -0.00462 0.00000 -0.00462 2.86592 R5 2.06570 0.00058 -0.00136 0.00000 -0.00136 2.06434 R6 2.89572 0.00017 -0.00607 0.00000 -0.00607 2.88965 R7 2.68103 -0.00024 -0.00052 0.00000 -0.00052 2.68051 R8 2.06067 0.00029 -0.00055 0.00000 -0.00055 2.06012 R9 2.05558 0.00058 -0.00039 0.00000 -0.00039 2.05520 R10 2.88868 0.00102 -0.00483 0.00000 -0.00483 2.88386 R11 2.05936 0.00051 -0.00112 0.00000 -0.00112 2.05825 R12 2.85656 -0.00121 -0.00479 0.00000 -0.00479 2.85178 R13 2.76789 0.00232 0.00408 0.00000 0.00408 2.77197 R14 2.05759 0.00035 -0.00039 0.00000 -0.00039 2.05720 R15 2.05879 0.00049 -0.00072 0.00000 -0.00072 2.05807 R16 2.05613 0.00035 -0.00084 0.00000 -0.00084 2.05530 R17 2.68074 -0.00123 0.00391 0.00000 0.00391 2.68465 R18 1.83097 0.00180 0.00026 0.00000 0.00026 1.83124 R19 2.44418 0.00252 0.00278 0.00000 0.00278 2.44695 A1 1.89225 0.00030 0.00086 0.00000 0.00086 1.89310 A2 1.89617 0.00031 0.00122 0.00000 0.00122 1.89739 A3 1.91925 -0.00058 -0.00168 0.00000 -0.00168 1.91757 A4 1.88418 0.00022 0.00253 0.00000 0.00253 1.88671 A5 1.94288 -0.00006 -0.00086 0.00000 -0.00086 1.94202 A6 1.92793 -0.00016 -0.00191 0.00000 -0.00190 1.92602 A7 1.91378 0.00078 0.00348 0.00000 0.00347 1.91725 A8 1.98592 -0.00162 -0.00494 0.00000 -0.00493 1.98098 A9 1.83806 -0.00144 -0.00557 0.00000 -0.00556 1.83250 A10 1.88742 0.00010 0.00343 0.00000 0.00343 1.89085 A11 1.88853 -0.00022 0.00325 0.00000 0.00325 1.89178 A12 1.94792 0.00244 0.00056 0.00000 0.00058 1.94850 A13 1.90267 -0.00103 -0.00511 0.00000 -0.00509 1.89759 A14 1.88855 0.00045 0.00679 0.00000 0.00679 1.89534 A15 1.97821 0.00081 -0.00357 0.00000 -0.00356 1.97465 A16 1.86248 0.00018 0.00231 0.00000 0.00230 1.86478 A17 1.92947 -0.00069 -0.00398 0.00000 -0.00395 1.92552 A18 1.89847 0.00027 0.00409 0.00000 0.00409 1.90256 A19 1.91842 0.00000 0.00322 0.00000 0.00322 1.92164 A20 2.00594 -0.00120 -0.00239 0.00000 -0.00238 2.00356 A21 1.92521 0.00285 0.00104 0.00000 0.00106 1.92627 A22 1.93966 0.00052 0.00184 0.00000 0.00183 1.94149 A23 1.81728 0.00062 0.00574 0.00000 0.00575 1.82303 A24 1.84668 -0.00263 -0.00916 0.00000 -0.00916 1.83753 A25 1.90450 -0.00079 -0.00221 0.00000 -0.00221 1.90229 A26 1.93125 0.00036 0.00011 0.00000 0.00011 1.93136 A27 1.94472 -0.00013 -0.00177 0.00000 -0.00177 1.94295 A28 1.88707 0.00024 0.00154 0.00000 0.00154 1.88861 A29 1.89347 0.00038 0.00135 0.00000 0.00135 1.89482 A30 1.90156 -0.00003 0.00111 0.00000 0.00111 1.90267 A31 1.91137 -0.00404 -0.01194 0.00000 -0.01194 1.89943 A32 1.79448 -0.00593 -0.01933 0.00000 -0.01933 1.77514 A33 1.97112 0.00310 -0.00445 0.00000 -0.00445 1.96667 D1 -1.08303 -0.00003 0.00636 0.00000 0.00636 -1.07666 D2 1.03308 -0.00044 0.00993 0.00000 0.00994 1.04302 D3 -3.11135 0.00062 0.00389 0.00000 0.00388 -3.10747 D4 3.10275 0.00001 0.00695 0.00000 0.00696 3.10970 D5 -1.06434 -0.00040 0.01053 0.00000 0.01053 -1.05380 D6 1.07443 0.00066 0.00448 0.00000 0.00447 1.07890 D7 1.00970 -0.00012 0.00560 0.00000 0.00560 1.01531 D8 3.12581 -0.00053 0.00917 0.00000 0.00918 3.13499 D9 -1.01862 0.00053 0.00313 0.00000 0.00312 -1.01550 D10 -0.99689 -0.00037 -0.00771 0.00000 -0.00770 -1.00459 D11 -3.01610 -0.00029 -0.01137 0.00000 -0.01137 -3.02747 D12 1.16001 -0.00146 -0.01900 0.00000 -0.01901 1.14101 D13 1.13385 -0.00037 -0.00406 0.00000 -0.00406 1.12980 D14 -0.88536 -0.00029 -0.00773 0.00000 -0.00773 -0.89309 D15 -2.99243 -0.00147 -0.01536 0.00000 -0.01536 -3.00779 D16 -3.07403 0.00086 0.00247 0.00000 0.00248 -3.07155 D17 1.18994 0.00094 -0.00119 0.00000 -0.00119 1.18875 D18 -0.91713 -0.00023 -0.00882 0.00000 -0.00882 -0.92596 D19 3.02596 -0.00078 -0.01426 0.00000 -0.01426 3.01170 D20 0.98043 -0.00085 -0.01697 0.00000 -0.01697 0.96346 D21 -1.09421 -0.00228 -0.02362 0.00000 -0.02362 -1.11783 D22 0.19766 0.00052 0.01881 0.00000 0.01881 0.21647 D23 -2.00586 0.00076 0.01549 0.00000 0.01550 -1.99036 D24 2.19178 0.00288 0.02821 0.00000 0.02821 2.21999 D25 2.33980 -0.00075 0.00671 0.00000 0.00671 2.34651 D26 0.13629 -0.00052 0.00340 0.00000 0.00339 0.13968 D27 -1.94926 0.00161 0.01611 0.00000 0.01611 -1.93315 D28 -1.90380 -0.00076 0.00964 0.00000 0.00964 -1.89415 D29 2.17587 -0.00053 0.00633 0.00000 0.00633 2.18220 D30 0.09032 0.00160 0.01905 0.00000 0.01904 0.10937 D31 1.05672 -0.00043 0.00514 0.00000 0.00515 1.06187 D32 -1.01754 -0.00044 0.00457 0.00000 0.00457 -1.01297 D33 -3.13604 -0.00056 0.00429 0.00000 0.00430 -3.13175 D34 -1.13582 0.00009 0.00112 0.00000 0.00112 -1.13471 D35 3.07310 0.00008 0.00054 0.00000 0.00054 3.07364 D36 0.95460 -0.00004 0.00026 0.00000 0.00026 0.95486 D37 -3.09784 0.00052 -0.00153 0.00000 -0.00154 -3.09937 D38 1.11109 0.00051 -0.00211 0.00000 -0.00212 1.10897 D39 -1.00741 0.00039 -0.00239 0.00000 -0.00239 -1.00981 D40 -1.11837 -0.00146 -0.00708 0.00000 -0.00708 -1.12545 D41 0.93906 0.00026 0.00042 0.00000 0.00041 0.93948 D42 2.98519 0.00000 0.00108 0.00000 0.00108 2.98628 D43 1.62166 -0.00075 -0.00110 0.00000 -0.00110 1.62056 Item Value Threshold Converged? Maximum Force 0.005933 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.069108 0.001800 NO RMS Displacement 0.020747 0.001200 NO Predicted change in Energy=-1.021041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.665889 2.574403 0.367793 2 6 0 1.772582 1.734541 -0.316610 3 1 0 1.120392 1.902513 -1.173566 4 1 0 2.798798 1.704086 -0.674024 5 6 0 1.423444 0.441830 0.395435 6 1 0 2.110539 0.280329 1.229197 7 6 0 -0.006153 0.410984 0.937246 8 1 0 -0.141478 1.253438 1.615791 9 1 0 -0.133673 -0.493162 1.528051 10 6 0 -1.064701 0.440120 -0.161626 11 1 0 -0.602986 0.257786 -1.131102 12 6 0 -1.916222 1.685763 -0.187250 13 1 0 -1.275447 2.549564 -0.355646 14 1 0 -2.427214 1.821527 0.764884 15 1 0 -2.655919 1.642854 -0.983439 16 8 0 1.640217 -0.577387 -0.566981 17 8 0 1.503056 -1.842012 0.065609 18 1 0 0.568124 -2.041111 -0.093510 19 8 0 -2.008371 -0.669868 0.008991 20 8 0 -1.447610 -1.828324 -0.133208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088650 0.000000 3 H 1.767707 1.089926 0.000000 4 H 1.768139 1.087103 1.762374 0.000000 5 C 2.146488 1.516577 2.164993 2.151426 0.000000 6 H 2.490483 2.149062 3.063518 2.474477 1.092402 7 C 2.792917 2.547127 2.819448 3.483684 1.529136 8 H 2.563011 2.762112 3.129557 3.753873 2.144051 9 H 3.740933 3.463993 3.822391 4.275094 2.140478 10 C 3.505934 3.122454 2.817312 4.097169 2.549742 11 H 3.572282 2.913336 2.382638 3.724627 2.543738 12 C 3.732194 3.691393 3.200129 4.740116 3.611130 13 H 3.029099 3.155355 2.612990 4.173209 3.505806 14 H 4.180669 4.337681 4.043471 5.421757 4.107020 15 H 4.622947 4.479362 3.789999 5.463829 4.470453 16 O 3.287589 2.329209 2.605392 2.561033 1.418464 17 O 4.429735 3.607003 3.962758 3.847183 2.308909 18 H 4.766640 3.969387 4.125977 4.397659 2.671261 19 O 4.914694 4.492527 4.219567 5.404724 3.628024 20 O 5.415615 4.805963 4.647163 5.549990 3.698109 6 7 8 9 10 6 H 0.000000 7 C 2.140722 0.000000 8 H 2.483541 1.090167 0.000000 9 H 2.392507 1.087563 1.748820 0.000000 10 C 3.470169 1.526071 2.161721 2.143091 0.000000 11 H 3.596490 2.158181 2.957995 2.802726 1.089179 12 C 4.494037 2.556935 2.566627 3.296582 1.509096 13 H 4.373334 2.802891 2.617707 3.756347 2.128805 14 H 4.814777 2.807289 2.504267 3.346720 2.150150 15 H 5.428752 3.496826 3.637314 4.151129 2.157294 16 O 2.045272 2.439285 3.360186 2.746442 2.918256 17 O 2.495457 2.848413 3.832671 2.576241 3.442839 18 H 3.085074 2.721217 3.778795 2.349069 2.971071 19 O 4.399681 2.457392 3.125092 2.419351 1.466866 20 O 4.354652 2.870222 3.776537 2.503771 2.300710 11 12 13 14 15 11 H 0.000000 12 C 2.157444 0.000000 13 H 2.511132 1.088623 0.000000 14 H 3.060696 1.089084 1.764140 0.000000 15 H 2.480877 1.087617 1.766903 1.772248 0.000000 16 O 2.459209 4.232529 4.280605 4.906389 4.853833 17 O 3.205727 4.919411 5.213777 5.418259 5.526469 18 H 2.780831 4.479995 4.953964 4.962747 4.975743 19 O 2.033583 2.365587 3.321878 2.637016 2.598638 20 O 2.461917 3.545607 4.386915 3.884277 3.772530 16 17 18 19 20 16 O 0.000000 17 O 1.420655 0.000000 18 H 1.875112 0.969049 0.000000 19 O 3.694928 3.702330 2.920469 0.000000 20 O 3.359714 2.957388 2.027323 1.294873 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.695447 2.547935 0.391296 2 6 0 1.795870 1.711642 -0.298406 3 1 0 1.149293 1.892642 -1.156960 4 1 0 2.823232 1.672322 -0.651641 5 6 0 1.429457 0.418025 0.403235 6 1 0 2.111111 0.243270 1.238790 7 6 0 -0.002730 0.399236 0.938720 8 1 0 -0.131731 1.238475 1.622460 9 1 0 -0.142744 -0.507464 1.522743 10 6 0 -1.056115 0.447542 -0.164431 11 1 0 -0.592228 0.266756 -1.133160 12 6 0 -1.893773 1.702640 -0.185118 13 1 0 -1.242818 2.560456 -0.344834 14 1 0 -2.407369 1.837521 0.765739 15 1 0 -2.630434 1.673325 -0.984731 16 8 0 1.639190 -0.596922 -0.565235 17 8 0 1.485393 -1.864250 0.058052 18 1 0 0.549028 -2.051941 -0.106419 19 8 0 -2.012659 -0.653118 -0.005478 20 8 0 -1.464054 -1.816686 -0.153249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9468077 1.4033448 0.9071209 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 511.4288602607 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 = 511.4157352744 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-ss-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000865 0.000259 0.002568 Ang= 0.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001412 -0.000396 -0.004227 Ang= -0.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.868627075 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000040007 0.000419244 0.000403939 2 6 0.000062264 -0.000242385 -0.000081190 3 1 -0.000259533 0.000178208 -0.000547431 4 1 0.000617864 0.000080417 -0.000274331 5 6 0.000174828 0.000059847 0.000178806 6 1 0.000432698 0.000061927 0.000705752 7 6 0.000023743 0.000266432 0.000287861 8 1 -0.000093741 0.000297897 0.000524485 9 1 0.000067557 -0.000540456 0.000393548 10 6 -0.000680055 -0.000314557 -0.000305705 11 1 0.000306308 -0.000074202 -0.000601394 12 6 0.000084646 -0.000014101 -0.000031621 13 1 0.000325068 0.000430460 -0.000090477 14 1 -0.000403073 0.000211153 0.000528369 15 1 -0.000486309 0.000062837 -0.000433505 16 8 -0.000243054 -0.000537846 -0.000647262 17 8 0.001910914 0.000103650 0.000538452 18 1 -0.001519790 0.000030228 -0.000684163 19 8 -0.000748683 0.001560848 0.000181904 20 8 0.000468353 -0.002039599 -0.000046037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039599 RMS 0.000580997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032169 RMS 0.000467529 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 ITU= 0 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00359 0.00397 0.00497 0.00623 Eigenvalues --- 0.01712 0.03123 0.03654 0.04338 0.04517 Eigenvalues --- 0.04834 0.05161 0.05298 0.05579 0.05613 Eigenvalues --- 0.05694 0.05864 0.07764 0.08334 0.08447 Eigenvalues --- 0.12454 0.15876 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16017 0.17691 0.17947 0.19318 Eigenvalues --- 0.19938 0.21171 0.22327 0.27654 0.28030 Eigenvalues --- 0.28505 0.29928 0.31930 0.32458 0.33911 Eigenvalues --- 0.34022 0.34123 0.34151 0.34178 0.34217 Eigenvalues --- 0.34294 0.34338 0.34348 0.34918 0.36398 Eigenvalues --- 0.39056 0.42270 0.51446 0.61158 RFO step: Lambda=-1.07629746D-04 EMin= 2.90403051D-03 Quartic linear search produced a step of -0.00183. Iteration 1 RMS(Cart)= 0.02934688 RMS(Int)= 0.00025041 Iteration 2 RMS(Cart)= 0.00039887 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05725 0.00058 0.00000 0.00182 0.00182 2.05907 R2 2.05966 0.00061 0.00000 0.00184 0.00183 2.06150 R3 2.05433 0.00067 0.00000 0.00214 0.00214 2.05647 R4 2.86592 0.00069 -0.00001 0.00372 0.00372 2.86963 R5 2.06434 0.00080 0.00000 0.00265 0.00265 2.06699 R6 2.88965 0.00121 -0.00001 0.00557 0.00556 2.89521 R7 2.68051 0.00085 0.00000 0.00192 0.00192 2.68243 R8 2.06012 0.00057 0.00000 0.00185 0.00185 2.06196 R9 2.05520 0.00066 0.00000 0.00194 0.00194 2.05713 R10 2.88386 0.00136 -0.00001 0.00606 0.00605 2.88991 R11 2.05825 0.00068 0.00000 0.00222 0.00222 2.06047 R12 2.85178 0.00084 -0.00001 0.00417 0.00417 2.85595 R13 2.77197 0.00056 0.00000 0.00074 0.00074 2.77271 R14 2.05720 0.00055 0.00000 0.00168 0.00168 2.05888 R15 2.05807 0.00068 0.00000 0.00212 0.00212 2.06019 R16 2.05530 0.00065 0.00000 0.00209 0.00209 2.05739 R17 2.68465 -0.00022 0.00000 -0.00105 -0.00104 2.68360 R18 1.83124 0.00157 0.00000 0.00277 0.00277 1.83401 R19 2.44695 0.00203 0.00000 0.00273 0.00273 2.44968 A1 1.89310 -0.00002 0.00000 -0.00022 -0.00022 1.89288 A2 1.89739 -0.00004 0.00000 -0.00083 -0.00083 1.89656 A3 1.91757 -0.00011 0.00000 -0.00026 -0.00026 1.91731 A4 1.88671 -0.00015 0.00000 -0.00154 -0.00154 1.88517 A5 1.94202 0.00019 0.00000 0.00147 0.00147 1.94349 A6 1.92602 0.00013 0.00000 0.00129 0.00129 1.92731 A7 1.91725 -0.00005 0.00000 -0.00208 -0.00208 1.91517 A8 1.98098 0.00031 -0.00001 0.00329 0.00329 1.98427 A9 1.83250 -0.00050 -0.00001 -0.00023 -0.00024 1.83227 A10 1.89085 -0.00023 0.00000 -0.00194 -0.00193 1.88891 A11 1.89178 0.00018 0.00000 0.00098 0.00098 1.89276 A12 1.94850 0.00030 0.00000 -0.00005 -0.00005 1.94845 A13 1.89759 -0.00026 -0.00001 0.00081 0.00079 1.89838 A14 1.89534 -0.00012 0.00001 -0.00303 -0.00302 1.89232 A15 1.97465 0.00050 0.00000 0.00312 0.00311 1.97776 A16 1.86478 0.00001 0.00000 -0.00171 -0.00170 1.86308 A17 1.92552 -0.00002 0.00000 0.00184 0.00183 1.92734 A18 1.90256 -0.00015 0.00000 -0.00138 -0.00137 1.90119 A19 1.92164 -0.00002 0.00000 -0.00079 -0.00079 1.92085 A20 2.00356 0.00001 0.00000 0.00003 0.00002 2.00358 A21 1.92627 0.00010 0.00000 0.00080 0.00080 1.92707 A22 1.94149 -0.00004 0.00000 -0.00157 -0.00157 1.93992 A23 1.82303 0.00012 0.00001 0.00004 0.00005 1.82308 A24 1.83753 -0.00015 -0.00001 0.00165 0.00164 1.83916 A25 1.90229 -0.00007 0.00000 0.00033 0.00032 1.90261 A26 1.93136 0.00022 0.00000 0.00129 0.00129 1.93264 A27 1.94295 0.00011 0.00000 0.00115 0.00115 1.94410 A28 1.88861 -0.00007 0.00000 -0.00088 -0.00088 1.88774 A29 1.89482 -0.00004 0.00000 -0.00089 -0.00089 1.89393 A30 1.90267 -0.00016 0.00000 -0.00109 -0.00109 1.90158 A31 1.89943 0.00050 -0.00001 0.00284 0.00283 1.90225 A32 1.77514 -0.00094 -0.00002 -0.00030 -0.00032 1.77482 A33 1.96667 0.00120 -0.00001 0.00580 0.00580 1.97247 D1 -1.07666 0.00003 0.00001 -0.00230 -0.00229 -1.07895 D2 1.04302 -0.00010 0.00001 -0.00405 -0.00404 1.03898 D3 -3.10747 0.00012 0.00000 -0.00232 -0.00231 -3.10978 D4 3.10970 0.00001 0.00001 -0.00279 -0.00279 3.10692 D5 -1.05380 -0.00012 0.00001 -0.00455 -0.00453 -1.05834 D6 1.07890 0.00010 0.00001 -0.00282 -0.00281 1.07609 D7 1.01531 -0.00001 0.00001 -0.00267 -0.00267 1.01264 D8 3.13499 -0.00014 0.00001 -0.00443 -0.00442 3.13057 D9 -1.01550 0.00008 0.00000 -0.00270 -0.00269 -1.01819 D10 -1.00459 -0.00011 -0.00001 0.00909 0.00908 -0.99550 D11 -3.02747 0.00008 -0.00001 0.01232 0.01231 -3.01516 D12 1.14101 0.00002 -0.00002 0.01416 0.01414 1.15515 D13 1.12980 -0.00014 0.00000 0.00723 0.00722 1.13702 D14 -0.89309 0.00004 -0.00001 0.01045 0.01044 -0.88264 D15 -3.00779 -0.00001 -0.00002 0.01230 0.01228 -2.99551 D16 -3.07155 0.00011 0.00000 0.00716 0.00716 -3.06439 D17 1.18875 0.00029 0.00000 0.01039 0.01038 1.19913 D18 -0.92596 0.00024 -0.00001 0.01223 0.01222 -0.91374 D19 3.01170 -0.00012 -0.00002 0.00436 0.00434 3.01604 D20 0.96346 0.00012 -0.00002 0.00641 0.00640 0.96985 D21 -1.11783 0.00011 -0.00003 0.00821 0.00818 -1.10965 D22 0.21647 0.00008 0.00002 0.03374 0.03376 0.25023 D23 -1.99036 0.00014 0.00002 0.03652 0.03654 -1.95382 D24 2.21999 0.00026 0.00003 0.03379 0.03382 2.25381 D25 2.34651 0.00008 0.00001 0.03833 0.03834 2.38485 D26 0.13968 0.00015 0.00000 0.04112 0.04112 0.18080 D27 -1.93315 0.00027 0.00002 0.03838 0.03841 -1.89475 D28 -1.89415 0.00000 0.00001 0.03651 0.03652 -1.85764 D29 2.18220 0.00006 0.00001 0.03929 0.03930 2.22150 D30 0.10937 0.00019 0.00002 0.03656 0.03658 0.14595 D31 1.06187 -0.00001 0.00001 -0.00173 -0.00173 1.06015 D32 -1.01297 -0.00001 0.00001 -0.00163 -0.00162 -1.01459 D33 -3.13175 -0.00004 0.00000 -0.00191 -0.00190 -3.13365 D34 -1.13471 0.00004 0.00000 0.00067 0.00067 -1.13404 D35 3.07364 0.00004 0.00000 0.00077 0.00077 3.07441 D36 0.95486 0.00001 0.00000 0.00049 0.00049 0.95535 D37 -3.09937 0.00000 0.00000 0.00046 0.00046 -3.09892 D38 1.10897 0.00000 0.00000 0.00056 0.00056 1.10953 D39 -1.00981 -0.00003 0.00000 0.00028 0.00028 -1.00953 D40 -1.12545 0.00003 -0.00001 0.00022 0.00021 -1.12524 D41 0.93948 0.00012 0.00000 -0.00029 -0.00029 0.93918 D42 2.98628 0.00006 0.00000 -0.00133 -0.00133 2.98494 D43 1.62056 0.00036 0.00000 -0.01723 -0.01723 1.60333 Item Value Threshold Converged? Maximum Force 0.002032 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.110222 0.001800 NO RMS Displacement 0.029395 0.001200 NO Predicted change in Energy=-5.459531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.662450 2.581480 0.393765 2 6 0 1.773285 1.750224 -0.301928 3 1 0 1.122917 1.928510 -1.159418 4 1 0 2.801382 1.728825 -0.658042 5 6 0 1.426078 0.445771 0.393646 6 1 0 2.115296 0.276211 1.225890 7 6 0 -0.004714 0.401134 0.939644 8 1 0 -0.145410 1.238801 1.624561 9 1 0 -0.120326 -0.507652 1.527663 10 6 0 -1.071584 0.422333 -0.155808 11 1 0 -0.617303 0.211510 -1.124341 12 6 0 -1.903097 1.683306 -0.206444 13 1 0 -1.248250 2.532831 -0.397546 14 1 0 -2.408238 1.850962 0.745015 15 1 0 -2.648194 1.636025 -0.998853 16 8 0 1.645189 -0.560580 -0.583169 17 8 0 1.505593 -1.835222 0.027151 18 1 0 0.565793 -2.024038 -0.124600 19 8 0 -2.031720 -0.669073 0.043730 20 8 0 -1.495877 -1.843484 -0.074881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089615 0.000000 3 H 1.769137 1.090897 0.000000 4 H 1.769318 1.088236 1.763093 0.000000 5 C 2.148750 1.518543 2.168509 2.154933 0.000000 6 H 2.492342 2.150329 3.066693 2.475884 1.093803 7 C 2.798452 2.553982 2.830282 3.491352 1.532081 8 H 2.566321 2.766642 3.136064 3.759519 2.147935 9 H 3.742560 3.468598 3.834181 4.279663 2.141582 10 C 3.526881 3.142917 2.844581 4.118134 2.557492 11 H 3.621971 2.959546 2.444930 3.769228 2.556279 12 C 3.725599 3.678231 3.181987 4.726323 3.602083 13 H 3.016739 3.122706 2.562828 4.136883 3.483366 14 H 4.150607 4.311772 4.012722 5.396631 4.098781 15 H 4.627626 4.477524 3.785843 5.461010 4.467152 16 O 3.290478 2.331377 2.607758 2.565885 1.419478 17 O 4.434667 3.610453 3.964854 3.853699 2.311616 18 H 4.762579 3.966678 4.123576 4.400728 2.666200 19 O 4.933104 4.522228 4.259899 5.440705 3.649888 20 O 5.456644 4.863508 4.718288 5.618532 3.741393 6 7 8 9 10 6 H 0.000000 7 C 2.142892 0.000000 8 H 2.489239 1.091144 0.000000 9 H 2.388203 1.088588 1.749319 0.000000 10 C 3.476586 1.529273 2.166595 2.145656 0.000000 11 H 3.604840 2.161309 2.972284 2.792366 1.090355 12 C 4.492102 2.561512 2.576747 3.314468 1.511301 13 H 4.363637 2.806883 2.641910 3.771363 2.131631 14 H 4.813881 2.813683 2.503744 3.377890 2.153859 15 H 5.430416 3.502957 3.647466 4.167583 2.160896 16 O 2.047906 2.442546 3.364237 2.752355 2.920550 17 O 2.503370 2.848676 3.837597 2.580231 3.431016 18 H 3.084790 2.709160 3.769814 2.345242 2.943927 19 O 4.414613 2.461048 3.114029 2.425189 1.467257 20 O 4.384710 2.879433 3.769927 2.498947 2.306621 11 12 13 14 15 11 H 0.000000 12 C 2.159163 0.000000 13 H 2.512938 1.089512 0.000000 14 H 3.064269 1.090207 1.765209 0.000000 15 H 2.483849 1.088722 1.767957 1.773373 0.000000 16 O 2.451093 4.215125 4.239769 4.899988 4.840558 17 O 3.165712 4.904465 5.181111 5.424146 5.509644 18 H 2.719720 4.454943 4.912261 4.961524 4.948746 19 O 2.034796 2.369139 3.325769 2.642753 2.603938 20 O 2.469061 3.552660 4.395176 3.892758 3.780019 16 17 18 19 20 16 O 0.000000 17 O 1.420102 0.000000 18 H 1.875391 0.970517 0.000000 19 O 3.731545 3.724615 2.934508 0.000000 20 O 3.430815 3.003214 2.070157 1.296317 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.789154 2.486937 0.438750 2 6 0 1.868371 1.658822 -0.264963 3 1 0 1.238605 1.877909 -1.128357 4 1 0 2.898727 1.591090 -0.608527 5 6 0 1.449086 0.365445 0.411311 6 1 0 2.118405 0.153450 1.250045 7 6 0 0.010874 0.384840 0.938987 8 1 0 -0.097715 1.220932 1.631629 9 1 0 -0.156452 -0.523514 1.515112 10 6 0 -1.039437 0.469946 -0.169292 11 1 0 -0.583468 0.247664 -1.134464 12 6 0 -1.807835 1.770496 -0.215828 13 1 0 -1.109981 2.589042 -0.389084 14 1 0 -2.316481 1.952334 0.731150 15 1 0 -2.544036 1.768220 -1.017899 16 8 0 1.631552 -0.639796 -0.574141 17 8 0 1.422169 -1.912618 0.019807 18 1 0 0.476331 -2.053662 -0.145728 19 8 0 -2.054080 -0.575360 0.005853 20 8 0 -1.574571 -1.773189 -0.119510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9445879 1.3876759 0.9000879 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 510.2151751937 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 = 510.2020293979 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.001389 0.000581 0.019033 Ang= -2.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.868612860 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000038651 -0.000120345 0.000036832 2 6 -0.000180603 -0.000411636 -0.000179780 3 1 -0.000062742 -0.000137785 0.000023826 4 1 -0.000044952 -0.000104052 0.000098858 5 6 -0.000167351 0.000384422 0.000330975 6 1 -0.000166013 0.000053191 0.000022164 7 6 -0.000111308 0.000007340 -0.000155151 8 1 -0.000065296 -0.000046993 -0.000084534 9 1 0.000049439 -0.000137406 -0.000143997 10 6 0.000605126 -0.000183554 -0.000316634 11 1 0.000315813 0.000214028 0.000051925 12 6 0.000022735 -0.000381507 0.000171762 13 1 0.000050058 -0.000139552 0.000046737 14 1 0.000014542 -0.000055722 -0.000063601 15 1 0.000094541 -0.000087847 0.000047194 16 8 -0.000126882 0.000534832 -0.000702144 17 8 -0.000286219 -0.000079748 0.000430747 18 1 -0.000137692 -0.000466758 -0.000002213 19 8 -0.001168587 0.000989949 0.000694029 20 8 0.001404043 0.000169142 -0.000306995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404043 RMS 0.000360736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003363930 RMS 0.000496507 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 DE= 1.42D-05 DEPred=-5.46D-05 R=-2.60D-01 Trust test=-2.60D-01 RLast= 1.20D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00339 0.00393 0.00489 0.00515 0.00718 Eigenvalues --- 0.01755 0.02979 0.03657 0.04346 0.04446 Eigenvalues --- 0.04904 0.05005 0.05405 0.05566 0.05597 Eigenvalues --- 0.05687 0.05857 0.07764 0.08368 0.08469 Eigenvalues --- 0.12587 0.15840 0.15993 0.16000 0.16002 Eigenvalues --- 0.16004 0.16108 0.17649 0.17774 0.18989 Eigenvalues --- 0.19593 0.22318 0.23109 0.26913 0.28328 Eigenvalues --- 0.29858 0.29912 0.31825 0.32562 0.33723 Eigenvalues --- 0.33960 0.34047 0.34151 0.34158 0.34199 Eigenvalues --- 0.34270 0.34302 0.34347 0.34400 0.38787 Eigenvalues --- 0.42354 0.47331 0.51655 0.60435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.91546455D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45110 0.54890 Iteration 1 RMS(Cart)= 0.02083048 RMS(Int)= 0.00014916 Iteration 2 RMS(Cart)= 0.00019670 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05907 -0.00006 -0.00100 0.00109 0.00009 2.05916 R2 2.06150 0.00000 -0.00101 0.00126 0.00025 2.06175 R3 2.05647 -0.00007 -0.00117 0.00127 0.00010 2.05657 R4 2.86963 -0.00073 -0.00204 0.00048 -0.00156 2.86807 R5 2.06699 -0.00010 -0.00145 0.00153 0.00008 2.06707 R6 2.89521 -0.00116 -0.00305 0.00101 -0.00205 2.89317 R7 2.68243 0.00011 -0.00105 0.00129 0.00024 2.68267 R8 2.06196 -0.00008 -0.00101 0.00107 0.00006 2.06202 R9 2.05713 0.00003 -0.00106 0.00135 0.00029 2.05742 R10 2.88991 -0.00116 -0.00332 0.00166 -0.00167 2.88824 R11 2.06047 0.00004 -0.00122 0.00144 0.00022 2.06069 R12 2.85595 -0.00066 -0.00229 0.00093 -0.00136 2.85459 R13 2.77271 -0.00096 -0.00041 0.00008 -0.00033 2.77239 R14 2.05888 -0.00009 -0.00092 0.00100 0.00008 2.05896 R15 2.06019 -0.00007 -0.00117 0.00129 0.00012 2.06031 R16 2.05739 -0.00009 -0.00115 0.00119 0.00004 2.05743 R17 2.68360 0.00072 0.00057 0.00026 0.00084 2.68444 R18 1.83401 0.00022 -0.00152 0.00226 0.00074 1.83475 R19 2.44968 0.00045 -0.00150 0.00265 0.00116 2.45084 A1 1.89288 0.00014 0.00012 0.00040 0.00052 1.89340 A2 1.89656 0.00012 0.00046 0.00000 0.00046 1.89702 A3 1.91731 -0.00010 0.00014 -0.00090 -0.00076 1.91655 A4 1.88517 0.00015 0.00084 -0.00014 0.00070 1.88587 A5 1.94349 -0.00017 -0.00080 0.00043 -0.00038 1.94311 A6 1.92731 -0.00012 -0.00071 0.00022 -0.00048 1.92683 A7 1.91517 0.00007 0.00114 0.00064 0.00178 1.91695 A8 1.98427 0.00026 -0.00181 0.00115 -0.00066 1.98362 A9 1.83227 0.00002 0.00013 -0.00230 -0.00218 1.83009 A10 1.88891 -0.00004 0.00106 -0.00038 0.00068 1.88959 A11 1.89276 0.00020 -0.00054 0.00248 0.00195 1.89471 A12 1.94845 -0.00051 0.00003 -0.00148 -0.00145 1.94700 A13 1.89838 0.00075 -0.00043 0.00181 0.00138 1.89976 A14 1.89232 0.00002 0.00166 -0.00196 -0.00030 1.89202 A15 1.97776 -0.00126 -0.00171 -0.00117 -0.00288 1.97488 A16 1.86308 -0.00013 0.00094 0.00013 0.00106 1.86414 A17 1.92734 0.00021 -0.00100 0.00124 0.00024 1.92758 A18 1.90119 0.00046 0.00075 -0.00004 0.00071 1.90190 A19 1.92085 -0.00016 0.00043 -0.00067 -0.00024 1.92061 A20 2.00358 0.00041 -0.00001 0.00011 0.00009 2.00368 A21 1.92707 -0.00071 -0.00044 -0.00119 -0.00163 1.92544 A22 1.93992 -0.00005 0.00086 0.00007 0.00093 1.94085 A23 1.82308 0.00018 -0.00003 0.00216 0.00213 1.82521 A24 1.83916 0.00030 -0.00090 -0.00027 -0.00117 1.83799 A25 1.90261 -0.00015 -0.00018 -0.00082 -0.00100 1.90162 A26 1.93264 0.00001 -0.00071 0.00107 0.00037 1.93301 A27 1.94410 -0.00011 -0.00063 0.00017 -0.00046 1.94364 A28 1.88774 0.00008 0.00048 -0.00005 0.00043 1.88817 A29 1.89393 0.00013 0.00049 -0.00001 0.00047 1.89441 A30 1.90158 0.00005 0.00060 -0.00038 0.00022 1.90179 A31 1.90225 -0.00055 -0.00155 -0.00113 -0.00268 1.89957 A32 1.77482 0.00072 0.00018 -0.00320 -0.00302 1.77180 A33 1.97247 -0.00336 -0.00318 -0.00203 -0.00521 1.96726 D1 -1.07895 0.00002 0.00126 -0.00150 -0.00024 -1.07920 D2 1.03898 0.00020 0.00222 -0.00073 0.00148 1.04046 D3 -3.10978 -0.00026 0.00127 -0.00347 -0.00220 -3.11198 D4 3.10692 0.00002 0.00153 -0.00168 -0.00015 3.10676 D5 -1.05834 0.00021 0.00249 -0.00091 0.00158 -1.05676 D6 1.07609 -0.00026 0.00154 -0.00365 -0.00210 1.07399 D7 1.01264 0.00002 0.00146 -0.00193 -0.00047 1.01217 D8 3.13057 0.00021 0.00242 -0.00116 0.00126 3.13183 D9 -1.01819 -0.00026 0.00148 -0.00390 -0.00242 -1.02061 D10 -0.99550 -0.00013 -0.00499 -0.01268 -0.01766 -1.01317 D11 -3.01516 -0.00039 -0.00676 -0.01274 -0.01950 -3.03466 D12 1.15515 -0.00018 -0.00776 -0.01056 -0.01832 1.13683 D13 1.13702 0.00011 -0.00396 -0.01137 -0.01533 1.12169 D14 -0.88264 -0.00015 -0.00573 -0.01144 -0.01717 -0.89981 D15 -2.99551 0.00006 -0.00674 -0.00925 -0.01599 -3.01150 D16 -3.06439 0.00003 -0.00393 -0.00944 -0.01337 -3.07776 D17 1.19913 -0.00023 -0.00570 -0.00951 -0.01521 1.18393 D18 -0.91374 -0.00002 -0.00671 -0.00732 -0.01403 -0.92777 D19 3.01604 0.00013 -0.00238 0.00338 0.00099 3.01703 D20 0.96985 -0.00006 -0.00351 0.00264 -0.00087 0.96898 D21 -1.10965 0.00016 -0.00449 0.00242 -0.00207 -1.11172 D22 0.25023 -0.00032 -0.01853 -0.00124 -0.01977 0.23046 D23 -1.95382 -0.00044 -0.02006 -0.00085 -0.02090 -1.97473 D24 2.25381 -0.00059 -0.01856 0.00030 -0.01826 2.23555 D25 2.38485 -0.00008 -0.02105 0.00120 -0.01985 2.36501 D26 0.18080 -0.00021 -0.02257 0.00159 -0.02098 0.15982 D27 -1.89475 -0.00036 -0.02108 0.00275 -0.01834 -1.91308 D28 -1.85764 0.00015 -0.02005 0.00204 -0.01800 -1.87564 D29 2.22150 0.00003 -0.02157 0.00243 -0.01914 2.20236 D30 0.14595 -0.00012 -0.02008 0.00359 -0.01649 0.12946 D31 1.06015 0.00016 0.00095 -0.00064 0.00031 1.06046 D32 -1.01459 0.00015 0.00089 -0.00071 0.00018 -1.01441 D33 -3.13365 0.00015 0.00105 -0.00108 -0.00003 -3.13369 D34 -1.13404 0.00008 -0.00037 0.00014 -0.00023 -1.13427 D35 3.07441 0.00007 -0.00042 0.00007 -0.00035 3.07405 D36 0.95535 0.00007 -0.00027 -0.00030 -0.00057 0.95478 D37 -3.09892 -0.00027 -0.00025 -0.00227 -0.00252 -3.10143 D38 1.10953 -0.00028 -0.00031 -0.00234 -0.00265 1.10688 D39 -1.00953 -0.00028 -0.00015 -0.00271 -0.00286 -1.01239 D40 -1.12524 0.00023 -0.00012 0.00072 0.00061 -1.12463 D41 0.93918 -0.00020 0.00016 0.00056 0.00072 0.93990 D42 2.98494 -0.00005 0.00073 0.00147 0.00220 2.98714 D43 1.60333 0.00031 0.00946 0.02051 0.02996 1.63330 Item Value Threshold Converged? Maximum Force 0.003364 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.072848 0.001800 NO RMS Displacement 0.020837 0.001200 NO Predicted change in Energy=-5.047637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.657621 2.579115 0.369030 2 6 0 1.770490 1.738885 -0.315539 3 1 0 1.120228 1.903939 -1.175923 4 1 0 2.799084 1.713651 -0.670118 5 6 0 1.424821 0.444453 0.397503 6 1 0 2.112875 0.285750 1.232902 7 6 0 -0.006162 0.405452 0.940384 8 1 0 -0.145636 1.241989 1.626982 9 1 0 -0.127388 -0.505091 1.524828 10 6 0 -1.067123 0.434898 -0.159378 11 1 0 -0.605836 0.244139 -1.128889 12 6 0 -1.910650 1.687580 -0.192712 13 1 0 -1.262609 2.546107 -0.366204 14 1 0 -2.422269 1.834255 0.758826 15 1 0 -2.651080 1.646019 -0.989833 16 8 0 1.644235 -0.572804 -0.568068 17 8 0 1.504521 -1.839246 0.060065 18 1 0 0.570926 -2.040431 -0.114832 19 8 0 -2.018025 -0.667729 0.020441 20 8 0 -1.464754 -1.833059 -0.113430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089660 0.000000 3 H 1.769613 1.091029 0.000000 4 H 1.769688 1.088288 1.763691 0.000000 5 C 2.147508 1.517719 2.167613 2.153899 0.000000 6 H 2.492600 2.150930 3.066973 2.476140 1.093845 7 C 2.796324 2.551838 2.827185 3.489199 1.530998 8 H 2.573341 2.773415 3.145929 3.764375 2.148027 9 H 3.746258 3.467609 3.828057 4.278416 2.140524 10 C 3.507293 3.126790 2.824173 4.104099 2.553427 11 H 3.580378 2.922794 2.395088 3.736766 2.548247 12 C 3.720611 3.683546 3.193703 4.733941 3.608197 13 H 3.011545 3.139086 2.597295 4.157247 3.496066 14 H 4.165604 4.329270 4.037003 5.414699 4.106362 15 H 4.613251 4.473654 3.784696 5.459953 4.470060 16 O 3.288301 2.328866 2.603522 2.563585 1.419606 17 O 4.431796 3.607609 3.960654 3.851252 2.309869 18 H 4.770244 3.970197 4.121372 4.400701 2.676989 19 O 4.916694 4.500835 4.230059 5.417784 3.637625 20 O 5.426718 4.823529 4.666495 5.573990 3.714533 6 7 8 9 10 6 H 0.000000 7 C 2.142478 0.000000 8 H 2.484062 1.091176 0.000000 9 H 2.393622 1.088741 1.750159 0.000000 10 C 3.474633 1.528392 2.166014 2.145513 0.000000 11 H 3.601552 2.160445 2.966869 2.798655 1.090471 12 C 4.492912 2.560241 2.573929 3.307230 1.510584 13 H 4.365804 2.805038 2.630807 3.764908 2.130304 14 H 4.815615 2.812831 2.507495 3.365380 2.153537 15 H 5.430115 3.501477 3.645300 4.161708 2.159952 16 O 2.049446 2.440538 3.363831 2.742890 2.921293 17 O 2.502248 2.845311 3.830438 2.566831 3.439947 18 H 3.099211 2.725593 3.784397 2.352317 2.968576 19 O 4.409480 2.458781 3.119910 2.421599 1.467084 20 O 4.370513 2.872098 3.771608 2.497186 2.303008 11 12 13 14 15 11 H 0.000000 12 C 2.159280 0.000000 13 H 2.512389 1.089552 0.000000 14 H 3.064534 1.090271 1.765570 0.000000 15 H 2.483471 1.088746 1.768311 1.773583 0.000000 16 O 2.458604 4.229355 4.268266 4.908263 4.852916 17 O 3.194951 4.915872 5.202887 5.422413 5.524344 18 H 2.762669 4.479102 4.945844 4.973499 4.973617 19 O 2.036355 2.367371 3.323987 2.639801 2.602852 20 O 2.466505 3.549649 4.391110 3.889326 3.778813 16 17 18 19 20 16 O 0.000000 17 O 1.420545 0.000000 18 H 1.873859 0.970908 0.000000 19 O 3.710459 3.712459 2.933476 0.000000 20 O 3.385373 2.974345 2.046216 1.296929 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.715007 2.533299 0.401358 2 6 0 1.814374 1.697520 -0.290710 3 1 0 1.173612 1.884917 -1.153641 4 1 0 2.844548 1.653545 -0.638816 5 6 0 1.436155 0.403981 0.407270 6 1 0 2.115004 0.222360 1.245526 7 6 0 0.001047 0.390592 0.940411 8 1 0 -0.125013 1.223234 1.634300 9 1 0 -0.143664 -0.522758 1.515048 10 6 0 -1.051618 0.453606 -0.165892 11 1 0 -0.588034 0.262367 -1.134213 12 6 0 -1.867760 1.724462 -0.192368 13 1 0 -1.200249 2.570452 -0.353164 14 1 0 -2.382491 1.872890 0.757218 15 1 0 -2.603538 1.706632 -0.994665 16 8 0 1.640121 -0.608344 -0.566834 17 8 0 1.468976 -1.877520 0.047862 18 1 0 0.532467 -2.056806 -0.135086 19 8 0 -2.027207 -0.629942 -0.003149 20 8 0 -1.498245 -1.805582 -0.144896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9449095 1.3974684 0.9044812 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 510.8362572743 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 = 510.8231249019 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.71D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.000605 -0.000348 -0.013622 Ang= 1.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.868659315 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018752 -0.000014338 -0.000061747 2 6 0.000041455 0.000052200 0.000065199 3 1 0.000078902 -0.000036946 0.000108350 4 1 -0.000106765 -0.000010245 0.000056656 5 6 -0.000212903 0.000207011 -0.000013700 6 1 -0.000061765 -0.000024805 -0.000154559 7 6 0.000012640 0.000040373 0.000046240 8 1 -0.000000401 -0.000045006 -0.000109772 9 1 0.000067835 0.000117685 -0.000097666 10 6 -0.000057997 -0.000107014 0.000035954 11 1 -0.000087505 -0.000023648 0.000143365 12 6 0.000037950 0.000015849 0.000010989 13 1 -0.000032387 -0.000051422 0.000010514 14 1 0.000066542 -0.000044634 -0.000102593 15 1 0.000073409 -0.000009801 0.000069283 16 8 0.000104576 0.000180783 0.000022847 17 8 -0.000351309 -0.000351835 -0.000191696 18 1 0.000290367 -0.000000675 0.000249022 19 8 0.000106042 0.000199321 0.000014519 20 8 0.000012561 -0.000092853 -0.000101205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351835 RMS 0.000117767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346722 RMS 0.000093580 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 DE= -4.65D-05 DEPred=-5.05D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 8.22D-02 DXNew= 8.4090D-02 2.4675D-01 Trust test= 9.20D-01 RLast= 8.22D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00358 0.00399 0.00492 0.00526 0.00785 Eigenvalues --- 0.01800 0.03161 0.03636 0.04353 0.04510 Eigenvalues --- 0.04906 0.05154 0.05394 0.05572 0.05601 Eigenvalues --- 0.05694 0.05862 0.07766 0.08329 0.08544 Eigenvalues --- 0.12518 0.15845 0.15983 0.16000 0.16002 Eigenvalues --- 0.16011 0.16090 0.17610 0.18035 0.19316 Eigenvalues --- 0.19604 0.22259 0.23090 0.27611 0.28350 Eigenvalues --- 0.29798 0.29916 0.31666 0.32687 0.33899 Eigenvalues --- 0.34013 0.34120 0.34150 0.34180 0.34205 Eigenvalues --- 0.34295 0.34344 0.34369 0.35036 0.38551 Eigenvalues --- 0.40846 0.45532 0.52406 0.59474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.81237671D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.70326 0.12710 0.16964 Iteration 1 RMS(Cart)= 0.00380585 RMS(Int)= 0.00001122 Iteration 2 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 -0.00005 -0.00033 0.00024 -0.00010 2.05906 R2 2.06175 -0.00014 -0.00039 0.00011 -0.00027 2.06147 R3 2.05657 -0.00012 -0.00039 0.00015 -0.00024 2.05632 R4 2.86807 -0.00008 -0.00017 -0.00011 -0.00028 2.86779 R5 2.06707 -0.00015 -0.00047 0.00016 -0.00032 2.06675 R6 2.89317 -0.00022 -0.00034 -0.00025 -0.00059 2.89258 R7 2.68267 0.00007 -0.00040 0.00066 0.00027 2.68293 R8 2.06202 -0.00010 -0.00033 0.00011 -0.00022 2.06180 R9 2.05742 -0.00016 -0.00041 0.00011 -0.00030 2.05712 R10 2.88824 -0.00014 -0.00053 0.00003 -0.00050 2.88774 R11 2.06069 -0.00016 -0.00044 0.00012 -0.00032 2.06037 R12 2.85459 -0.00016 -0.00030 -0.00014 -0.00045 2.85414 R13 2.77239 -0.00017 -0.00003 -0.00043 -0.00046 2.77193 R14 2.05896 -0.00006 -0.00031 0.00019 -0.00012 2.05883 R15 2.06031 -0.00013 -0.00040 0.00014 -0.00026 2.06006 R16 2.05743 -0.00010 -0.00037 0.00016 -0.00021 2.05723 R17 2.68444 0.00035 -0.00007 0.00079 0.00072 2.68516 R18 1.83475 -0.00032 -0.00069 0.00034 -0.00035 1.83441 R19 2.45084 0.00010 -0.00081 0.00095 0.00014 2.45098 A1 1.89340 -0.00001 -0.00012 0.00016 0.00004 1.89345 A2 1.89702 -0.00002 0.00000 -0.00004 -0.00004 1.89698 A3 1.91655 0.00007 0.00027 0.00007 0.00034 1.91689 A4 1.88587 0.00002 0.00005 0.00000 0.00005 1.88592 A5 1.94311 -0.00003 -0.00014 0.00000 -0.00014 1.94297 A6 1.92683 -0.00004 -0.00007 -0.00018 -0.00025 1.92658 A7 1.91695 -0.00006 -0.00018 -0.00022 -0.00040 1.91656 A8 1.98362 0.00001 -0.00036 0.00042 0.00006 1.98368 A9 1.83009 0.00011 0.00069 -0.00030 0.00038 1.83048 A10 1.88959 0.00005 0.00013 -0.00002 0.00011 1.88970 A11 1.89471 -0.00003 -0.00074 0.00039 -0.00036 1.89435 A12 1.94700 -0.00008 0.00044 -0.00027 0.00017 1.94717 A13 1.89976 0.00003 -0.00054 0.00068 0.00014 1.89989 A14 1.89202 -0.00002 0.00060 -0.00078 -0.00018 1.89184 A15 1.97488 -0.00005 0.00033 -0.00067 -0.00034 1.97454 A16 1.86414 0.00001 -0.00003 0.00031 0.00028 1.86442 A17 1.92758 -0.00001 -0.00038 0.00038 0.00000 1.92758 A18 1.90190 0.00004 0.00002 0.00011 0.00014 1.90203 A19 1.92061 0.00004 0.00021 -0.00022 -0.00001 1.92060 A20 2.00368 -0.00012 -0.00003 -0.00019 -0.00022 2.00346 A21 1.92544 0.00010 0.00035 -0.00012 0.00023 1.92567 A22 1.94085 0.00003 -0.00001 0.00002 0.00001 1.94086 A23 1.82521 -0.00007 -0.00064 0.00036 -0.00028 1.82493 A24 1.83799 0.00003 0.00007 0.00021 0.00028 1.83827 A25 1.90162 0.00000 0.00024 -0.00028 -0.00004 1.90157 A26 1.93301 -0.00004 -0.00033 0.00018 -0.00014 1.93287 A27 1.94364 -0.00002 -0.00006 -0.00004 -0.00010 1.94354 A28 1.88817 0.00002 0.00002 0.00010 0.00012 1.88829 A29 1.89441 0.00001 0.00001 0.00009 0.00010 1.89451 A30 1.90179 0.00002 0.00012 -0.00004 0.00008 1.90187 A31 1.89957 0.00019 0.00032 0.00079 0.00111 1.90068 A32 1.77180 0.00028 0.00095 0.00054 0.00149 1.77329 A33 1.96726 0.00003 0.00056 -0.00100 -0.00044 1.96682 D1 -1.07920 -0.00001 0.00046 -0.00119 -0.00073 -1.07993 D2 1.04046 0.00002 0.00024 -0.00109 -0.00084 1.03962 D3 -3.11198 0.00000 0.00104 -0.00138 -0.00033 -3.11231 D4 3.10676 -0.00003 0.00052 -0.00143 -0.00092 3.10585 D5 -1.05676 0.00000 0.00030 -0.00133 -0.00103 -1.05779 D6 1.07399 -0.00002 0.00110 -0.00162 -0.00052 1.07347 D7 1.01217 -0.00001 0.00059 -0.00131 -0.00072 1.01145 D8 3.13183 0.00002 0.00037 -0.00121 -0.00083 3.13100 D9 -1.02061 0.00000 0.00117 -0.00150 -0.00032 -1.02093 D10 -1.01317 0.00007 0.00370 0.00298 0.00668 -1.00649 D11 -3.03466 0.00005 0.00370 0.00267 0.00637 -3.02829 D12 1.13683 0.00005 0.00304 0.00350 0.00654 1.14337 D13 1.12169 0.00003 0.00332 0.00296 0.00629 1.12797 D14 -0.89981 0.00001 0.00332 0.00265 0.00598 -0.89383 D15 -3.01150 0.00001 0.00266 0.00349 0.00615 -3.00536 D16 -3.07776 -0.00002 0.00275 0.00327 0.00602 -3.07174 D17 1.18393 -0.00004 0.00275 0.00296 0.00571 1.18963 D18 -0.92777 -0.00004 0.00209 0.00379 0.00588 -0.92189 D19 3.01703 -0.00010 -0.00103 -0.00268 -0.00371 3.01332 D20 0.96898 -0.00006 -0.00083 -0.00245 -0.00328 0.96570 D21 -1.11172 -0.00006 -0.00077 -0.00251 -0.00329 -1.11501 D22 0.23046 -0.00002 0.00014 0.00035 0.00049 0.23094 D23 -1.97473 0.00001 0.00000 0.00065 0.00065 -1.97408 D24 2.23555 -0.00002 -0.00032 0.00058 0.00027 2.23582 D25 2.36501 -0.00002 -0.00062 0.00103 0.00042 2.36542 D26 0.15982 0.00001 -0.00075 0.00133 0.00058 0.16040 D27 -1.91308 -0.00002 -0.00107 0.00127 0.00020 -1.91288 D28 -1.87564 0.00002 -0.00085 0.00169 0.00084 -1.87480 D29 2.20236 0.00004 -0.00099 0.00199 0.00100 2.20337 D30 0.12946 0.00001 -0.00131 0.00193 0.00062 0.13008 D31 1.06046 -0.00003 0.00020 -0.00070 -0.00050 1.05995 D32 -1.01441 -0.00004 0.00022 -0.00076 -0.00054 -1.01495 D33 -3.13369 -0.00003 0.00033 -0.00080 -0.00047 -3.13416 D34 -1.13427 -0.00001 -0.00005 -0.00028 -0.00032 -1.13459 D35 3.07405 -0.00001 -0.00003 -0.00033 -0.00036 3.07369 D36 0.95478 -0.00001 0.00009 -0.00037 -0.00029 0.95449 D37 -3.10143 0.00004 0.00067 -0.00082 -0.00015 -3.10158 D38 1.10688 0.00004 0.00069 -0.00087 -0.00018 1.10670 D39 -1.01239 0.00004 0.00080 -0.00092 -0.00011 -1.01250 D40 -1.12463 -0.00011 -0.00022 -0.00508 -0.00529 -1.12993 D41 0.93990 -0.00006 -0.00016 -0.00519 -0.00535 0.93455 D42 2.98714 -0.00004 -0.00043 -0.00492 -0.00534 2.98180 D43 1.63330 -0.00025 -0.00597 -0.00123 -0.00720 1.62610 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.014542 0.001800 NO RMS Displacement 0.003806 0.001200 NO Predicted change in Energy=-3.291007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.660871 2.579020 0.374183 2 6 0 1.771804 1.740503 -0.312715 3 1 0 1.121598 1.909130 -1.172264 4 1 0 2.800100 1.714241 -0.667693 5 6 0 1.424137 0.444641 0.396432 6 1 0 2.112835 0.282146 1.230351 7 6 0 -0.005991 0.406946 0.940775 8 1 0 -0.145073 1.245345 1.624990 9 1 0 -0.126320 -0.501963 1.527644 10 6 0 -1.067519 0.433124 -0.158153 11 1 0 -0.606996 0.239243 -1.127219 12 6 0 -1.910378 1.685881 -0.194742 13 1 0 -1.262028 2.543547 -0.370907 14 1 0 -2.421485 1.835322 0.756485 15 1 0 -2.651030 1.642264 -0.991399 16 8 0 1.640716 -0.570479 -0.572230 17 8 0 1.503971 -1.839419 0.052370 18 1 0 0.568519 -2.038815 -0.113395 19 8 0 -2.018348 -0.668638 0.025326 20 8 0 -1.466114 -1.834165 -0.111805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089608 0.000000 3 H 1.769482 1.090884 0.000000 4 H 1.769517 1.088159 1.763503 0.000000 5 C 2.147582 1.517570 2.167271 2.153490 0.000000 6 H 2.492574 2.150385 3.066298 2.475035 1.093677 7 C 2.795955 2.551503 2.827180 3.488601 1.530686 8 H 2.569949 2.770253 3.141607 3.761689 2.147767 9 H 3.743926 3.466763 3.828860 4.277265 2.140004 10 C 3.511746 3.129678 2.828293 4.106016 2.552655 11 H 3.587755 2.928462 2.403869 3.741001 2.547392 12 C 3.724942 3.684477 3.193473 4.734247 3.606821 13 H 3.016580 3.138854 2.593517 4.156527 3.494238 14 H 4.167118 4.328493 4.034718 5.413676 4.105173 15 H 4.618963 4.475682 3.786377 5.461207 4.468486 16 O 3.288685 2.329199 2.603456 2.563831 1.419747 17 O 4.432920 3.608443 3.962014 3.850576 2.311208 18 H 4.770259 3.971255 4.124727 4.401435 2.675736 19 O 4.919922 4.503719 4.235371 5.419947 3.637007 20 O 5.430508 4.827290 4.672588 5.576807 3.715483 6 7 8 9 10 6 H 0.000000 7 C 2.142162 0.000000 8 H 2.486291 1.091058 0.000000 9 H 2.391031 1.088582 1.750119 0.000000 10 C 3.473527 1.528126 2.165690 2.145264 0.000000 11 H 3.599648 2.160077 2.966525 2.797988 1.090302 12 C 4.493062 2.559641 2.573286 3.306983 1.510348 13 H 4.366654 2.804140 2.629928 3.764235 2.130020 14 H 4.816323 2.812264 2.506875 3.365319 2.153126 15 H 5.429596 3.500791 3.644566 4.161424 2.159590 16 O 2.049187 2.440530 3.363634 2.745283 2.917740 17 O 2.501878 2.848755 3.835134 2.573532 3.438216 18 H 3.094742 2.724534 3.783769 2.353237 2.964642 19 O 4.407125 2.458558 3.119522 2.421675 1.466840 20 O 4.369100 2.874449 3.774253 2.501520 2.302525 11 12 13 14 15 11 H 0.000000 12 C 2.158953 0.000000 13 H 2.512149 1.089488 0.000000 14 H 3.064014 1.090136 1.765484 0.000000 15 H 2.482940 1.088637 1.768233 1.773432 0.000000 16 O 2.452727 4.224207 4.261879 4.904573 4.846753 17 O 3.188801 4.913917 5.200029 5.422979 5.520471 18 H 2.756669 4.474920 4.941180 4.970488 4.968574 19 O 2.035810 2.367245 3.323726 2.639495 2.602746 20 O 2.463365 3.548939 4.390119 3.889961 3.776674 16 17 18 19 20 16 O 0.000000 17 O 1.420927 0.000000 18 H 1.875139 0.970725 0.000000 19 O 3.708835 3.711898 2.930616 0.000000 20 O 3.385452 2.974624 2.044900 1.297004 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.728467 2.526548 0.406207 2 6 0 1.823292 1.691486 -0.287280 3 1 0 1.184282 1.884174 -1.150161 4 1 0 2.853304 1.642023 -0.634728 5 6 0 1.437191 0.398811 0.407656 6 1 0 2.115034 0.211491 1.245254 7 6 0 0.002390 0.392968 0.940862 8 1 0 -0.120557 1.228657 1.631454 9 1 0 -0.145634 -0.517645 1.518687 10 6 0 -1.049574 0.455867 -0.165748 11 1 0 -0.586649 0.258722 -1.133009 12 6 0 -1.859889 1.730046 -0.197516 13 1 0 -1.188522 2.572350 -0.361147 14 1 0 -2.374375 1.884217 0.751131 15 1 0 -2.595215 1.712333 -1.000082 16 8 0 1.635303 -0.613037 -0.568354 17 8 0 1.461391 -1.883459 0.043868 18 1 0 0.522469 -2.057409 -0.130703 19 8 0 -2.029596 -0.622769 0.000746 20 8 0 -1.506231 -1.800801 -0.142604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9446477 1.3975902 0.9045376 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 510.8455127082 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 = 510.8323778940 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000204 0.000015 0.001940 Ang= 0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.868661887 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003679 -0.000018625 -0.000025858 2 6 0.000030985 0.000008369 -0.000018728 3 1 0.000009067 -0.000010416 0.000019846 4 1 -0.000030571 0.000003054 0.000011493 5 6 0.000003030 0.000058223 0.000024670 6 1 -0.000006539 -0.000034363 -0.000070455 7 6 -0.000011361 -0.000062341 0.000042226 8 1 -0.000005724 -0.000035199 -0.000025127 9 1 -0.000001500 -0.000000719 -0.000022876 10 6 -0.000121141 -0.000038064 -0.000055469 11 1 -0.000011675 0.000009580 0.000067594 12 6 0.000006766 0.000048949 0.000001325 13 1 -0.000018982 -0.000010548 0.000010273 14 1 0.000011857 -0.000003979 -0.000028682 15 1 0.000021250 0.000005973 0.000020462 16 8 0.000040250 -0.000031089 0.000017578 17 8 -0.000074665 0.000026965 0.000027273 18 1 0.000064126 0.000063301 0.000000396 19 8 0.000091963 0.000099343 0.000004004 20 8 0.000006543 -0.000078415 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121141 RMS 0.000039579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183800 RMS 0.000034037 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 DE= -2.57D-06 DEPred=-3.29D-06 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.4142D-01 6.9279D-02 Trust test= 7.81D-01 RLast= 2.31D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00361 0.00427 0.00490 0.00539 0.00837 Eigenvalues --- 0.01808 0.03305 0.03621 0.04364 0.04533 Eigenvalues --- 0.04868 0.05023 0.05367 0.05572 0.05599 Eigenvalues --- 0.05696 0.05863 0.07773 0.08333 0.08616 Eigenvalues --- 0.12456 0.15833 0.15963 0.16000 0.16000 Eigenvalues --- 0.16024 0.16093 0.17627 0.18361 0.19210 Eigenvalues --- 0.19428 0.22317 0.23240 0.27299 0.28564 Eigenvalues --- 0.29712 0.29907 0.32042 0.32675 0.33886 Eigenvalues --- 0.34011 0.34111 0.34156 0.34179 0.34200 Eigenvalues --- 0.34294 0.34341 0.34381 0.34683 0.38894 Eigenvalues --- 0.43375 0.45091 0.51587 0.58715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.28446956D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.73596 0.18619 0.03275 0.04510 Iteration 1 RMS(Cart)= 0.00122864 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 -0.00003 -0.00006 0.00000 -0.00007 2.05899 R2 2.06147 -0.00002 -0.00003 -0.00004 -0.00007 2.06140 R3 2.05632 -0.00003 -0.00004 -0.00005 -0.00009 2.05623 R4 2.86779 -0.00001 0.00003 -0.00006 -0.00004 2.86776 R5 2.06675 -0.00005 -0.00004 -0.00009 -0.00013 2.06662 R6 2.89258 0.00004 0.00006 -0.00001 0.00006 2.89263 R7 2.68293 -0.00007 -0.00018 0.00010 -0.00007 2.68286 R8 2.06180 -0.00004 -0.00003 -0.00008 -0.00011 2.06169 R9 2.05712 -0.00001 -0.00003 -0.00002 -0.00005 2.05707 R10 2.88774 0.00000 -0.00001 -0.00003 -0.00004 2.88770 R11 2.06037 -0.00007 -0.00003 -0.00013 -0.00017 2.06021 R12 2.85414 0.00002 0.00004 -0.00001 0.00002 2.85417 R13 2.77193 -0.00008 0.00011 -0.00041 -0.00029 2.77163 R14 2.05883 -0.00002 -0.00005 0.00000 -0.00005 2.05878 R15 2.06006 -0.00003 -0.00004 -0.00005 -0.00009 2.05997 R16 2.05723 -0.00003 -0.00004 -0.00003 -0.00008 2.05715 R17 2.68516 -0.00007 -0.00021 0.00011 -0.00010 2.68506 R18 1.83441 -0.00007 -0.00009 -0.00004 -0.00013 1.83427 R19 2.45098 0.00007 -0.00025 0.00035 0.00010 2.45108 A1 1.89345 0.00000 -0.00004 0.00002 -0.00002 1.89342 A2 1.89698 0.00000 0.00001 0.00000 0.00001 1.89700 A3 1.91689 0.00001 -0.00002 0.00012 0.00010 1.91699 A4 1.88592 0.00000 0.00000 0.00000 0.00000 1.88592 A5 1.94297 -0.00002 0.00000 -0.00010 -0.00010 1.94287 A6 1.92658 0.00000 0.00005 -0.00004 0.00001 1.92658 A7 1.91656 0.00000 0.00006 0.00009 0.00015 1.91670 A8 1.98368 0.00004 -0.00011 0.00044 0.00032 1.98400 A9 1.83048 0.00001 0.00008 0.00003 0.00011 1.83059 A10 1.88970 0.00000 0.00001 0.00002 0.00002 1.88972 A11 1.89435 -0.00002 -0.00010 -0.00041 -0.00051 1.89384 A12 1.94717 -0.00003 0.00007 -0.00020 -0.00013 1.94704 A13 1.89989 0.00000 -0.00018 0.00024 0.00006 1.89995 A14 1.89184 -0.00001 0.00021 -0.00024 -0.00004 1.89180 A15 1.97454 0.00002 0.00017 -0.00014 0.00004 1.97458 A16 1.86442 0.00001 -0.00008 0.00013 0.00005 1.86447 A17 1.92758 -0.00002 -0.00010 -0.00002 -0.00012 1.92746 A18 1.90203 0.00000 -0.00003 0.00004 0.00001 1.90204 A19 1.92060 0.00000 0.00006 -0.00026 -0.00020 1.92040 A20 2.00346 -0.00002 0.00005 -0.00011 -0.00006 2.00340 A21 1.92567 -0.00003 0.00003 -0.00017 -0.00014 1.92552 A22 1.94086 0.00000 0.00000 0.00003 0.00003 1.94089 A23 1.82493 0.00000 -0.00009 0.00013 0.00003 1.82496 A24 1.83827 0.00004 -0.00006 0.00043 0.00038 1.83865 A25 1.90157 0.00001 0.00007 -0.00003 0.00004 1.90162 A26 1.93287 0.00000 -0.00005 0.00004 0.00000 1.93286 A27 1.94354 0.00000 0.00001 0.00000 0.00002 1.94355 A28 1.88829 -0.00001 -0.00003 0.00000 -0.00003 1.88826 A29 1.89451 -0.00001 -0.00002 0.00001 -0.00001 1.89450 A30 1.90187 0.00000 0.00001 -0.00003 -0.00002 1.90185 A31 1.90068 -0.00018 -0.00021 -0.00003 -0.00024 1.90044 A32 1.77329 -0.00009 -0.00014 0.00001 -0.00013 1.77316 A33 1.96682 0.00007 0.00026 -0.00012 0.00014 1.96696 D1 -1.07993 -0.00002 0.00032 -0.00122 -0.00091 -1.08084 D2 1.03962 0.00001 0.00029 -0.00083 -0.00055 1.03908 D3 -3.11231 0.00000 0.00036 -0.00080 -0.00044 -3.11275 D4 3.10585 -0.00002 0.00038 -0.00126 -0.00088 3.10496 D5 -1.05779 0.00001 0.00035 -0.00087 -0.00052 -1.05831 D6 1.07347 0.00000 0.00043 -0.00084 -0.00041 1.07305 D7 1.01145 -0.00002 0.00035 -0.00117 -0.00082 1.01063 D8 3.13100 0.00001 0.00032 -0.00078 -0.00046 3.13054 D9 -1.02093 0.00000 0.00040 -0.00075 -0.00035 -1.02128 D10 -1.00649 -0.00001 -0.00080 -0.00102 -0.00181 -1.00830 D11 -3.02829 -0.00001 -0.00072 -0.00117 -0.00188 -3.03018 D12 1.14337 -0.00002 -0.00094 -0.00096 -0.00190 1.14147 D13 1.12797 0.00002 -0.00079 -0.00060 -0.00139 1.12658 D14 -0.89383 0.00002 -0.00071 -0.00075 -0.00146 -0.89530 D15 -3.00536 0.00001 -0.00093 -0.00054 -0.00148 -3.00683 D16 -3.07174 -0.00003 -0.00087 -0.00122 -0.00209 -3.07383 D17 1.18963 -0.00003 -0.00079 -0.00137 -0.00216 1.18748 D18 -0.92189 -0.00004 -0.00101 -0.00116 -0.00217 -0.92406 D19 3.01332 0.00002 0.00071 0.00087 0.00157 3.01489 D20 0.96570 0.00002 0.00065 0.00095 0.00159 0.96729 D21 -1.11501 0.00005 0.00066 0.00131 0.00197 -1.11304 D22 0.23094 0.00001 -0.00011 0.00137 0.00126 0.23220 D23 -1.97408 0.00002 -0.00019 0.00163 0.00144 -1.97264 D24 2.23582 -0.00001 -0.00017 0.00127 0.00110 2.23691 D25 2.36542 0.00001 -0.00029 0.00156 0.00127 2.36669 D26 0.16040 0.00002 -0.00037 0.00182 0.00145 0.16185 D27 -1.91288 -0.00001 -0.00036 0.00147 0.00111 -1.91178 D28 -1.87480 0.00000 -0.00047 0.00173 0.00127 -1.87353 D29 2.20337 0.00001 -0.00055 0.00200 0.00145 2.20481 D30 0.13008 -0.00002 -0.00053 0.00164 0.00111 0.13119 D31 1.05995 0.00000 0.00019 -0.00078 -0.00060 1.05936 D32 -1.01495 0.00000 0.00020 -0.00079 -0.00059 -1.01554 D33 -3.13416 0.00000 0.00021 -0.00079 -0.00057 -3.13473 D34 -1.13459 0.00001 0.00007 -0.00037 -0.00030 -1.13488 D35 3.07369 0.00001 0.00009 -0.00037 -0.00029 3.07341 D36 0.95449 0.00001 0.00010 -0.00037 -0.00027 0.95422 D37 -3.10158 -0.00002 0.00021 -0.00076 -0.00055 -3.10213 D38 1.10670 -0.00002 0.00023 -0.00077 -0.00054 1.10616 D39 -1.01250 -0.00002 0.00024 -0.00077 -0.00052 -1.01303 D40 -1.12993 0.00001 0.00134 -0.00078 0.00056 -1.12936 D41 0.93455 -0.00001 0.00137 -0.00110 0.00028 0.93482 D42 2.98180 0.00001 0.00130 -0.00082 0.00048 2.98229 D43 1.62610 -0.00002 0.00034 -0.00083 -0.00048 1.62562 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004120 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-3.909520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.658691 2.579516 0.372683 2 6 0 1.770951 1.740566 -0.313413 3 1 0 1.121122 1.907787 -1.173472 4 1 0 2.799448 1.715099 -0.667720 5 6 0 1.424160 0.444879 0.396440 6 1 0 2.112906 0.283135 1.230372 7 6 0 -0.006012 0.405918 0.940664 8 1 0 -0.145549 1.243383 1.625836 9 1 0 -0.125962 -0.503760 1.526368 10 6 0 -1.067514 0.433052 -0.158235 11 1 0 -0.606932 0.239317 -1.127203 12 6 0 -1.909548 1.686391 -0.194414 13 1 0 -1.260611 2.543755 -0.369725 14 1 0 -2.420966 1.835554 0.756636 15 1 0 -2.649852 1.643772 -0.991393 16 8 0 1.641862 -0.570759 -0.571371 17 8 0 1.503827 -1.839147 0.053945 18 1 0 0.568493 -2.038042 -0.112675 19 8 0 -2.018559 -0.668384 0.024845 20 8 0 -1.466687 -1.834159 -0.112132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089572 0.000000 3 H 1.769406 1.090845 0.000000 4 H 1.769458 1.088112 1.763432 0.000000 5 C 2.147614 1.517551 2.167154 2.153443 0.000000 6 H 2.493052 2.150421 3.066203 2.474796 1.093606 7 C 2.796134 2.551782 2.827652 3.488762 1.530715 8 H 2.571172 2.771435 3.143567 3.762436 2.147792 9 H 3.744672 3.466998 3.828827 4.277311 2.139984 10 C 3.510181 3.128986 2.827663 4.105681 2.552693 11 H 3.585977 2.927512 2.402520 3.740653 2.547367 12 C 3.721774 3.682821 3.192574 4.732810 3.606115 13 H 3.012436 3.136662 2.592897 4.154462 3.492890 14 H 4.164673 4.327377 4.034467 5.412580 4.104718 15 H 4.615177 4.473536 3.784587 5.459370 4.467773 16 O 3.288731 2.329255 2.603245 2.564067 1.419709 17 O 4.432850 3.608414 3.961380 3.851247 2.310936 18 H 4.769271 3.970400 4.123137 4.401285 2.675119 19 O 4.918537 4.503093 4.234409 5.419763 3.637272 20 O 5.429877 4.827160 4.671762 5.577260 3.716135 6 7 8 9 10 6 H 0.000000 7 C 2.142153 0.000000 8 H 2.485778 1.090999 0.000000 9 H 2.391516 1.088555 1.750082 0.000000 10 C 3.473582 1.528104 2.165540 2.145233 0.000000 11 H 3.599666 2.159845 2.966520 2.797308 1.090214 12 C 4.492135 2.559582 2.573180 3.307421 1.510361 13 H 4.364783 2.803833 2.629941 3.764298 2.130042 14 H 4.815644 2.812423 2.506730 3.366292 2.153098 15 H 5.428760 3.500716 3.644410 4.161854 2.159580 16 O 2.048730 2.440417 3.363580 2.744121 2.918738 17 O 2.501806 2.847139 3.833181 2.570506 3.437980 18 H 3.094648 2.722594 3.781537 2.350053 2.963933 19 O 4.407685 2.458291 3.118684 2.421486 1.466685 20 O 4.370210 2.874004 3.773222 2.500437 2.302544 11 12 13 14 15 11 H 0.000000 12 C 2.158917 0.000000 13 H 2.512270 1.089461 0.000000 14 H 3.063908 1.090089 1.765407 0.000000 15 H 2.482832 1.088596 1.768171 1.773351 0.000000 16 O 2.454026 4.224847 4.262066 4.905151 4.847615 17 O 3.189111 4.913474 5.199177 5.422287 5.520553 18 H 2.756312 4.474234 4.940097 4.969639 4.968465 19 O 2.035639 2.367472 3.323854 2.639536 2.603331 20 O 2.463504 3.549249 4.390324 3.890012 3.777430 16 17 18 19 20 16 O 0.000000 17 O 1.420874 0.000000 18 H 1.874951 0.970655 0.000000 19 O 3.709944 3.711972 2.930480 0.000000 20 O 3.386762 2.975158 2.045368 1.297057 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.726203 2.527068 0.405223 2 6 0 1.822300 1.691771 -0.287751 3 1 0 1.183519 1.883306 -1.151011 4 1 0 2.852489 1.643267 -0.634662 5 6 0 1.437228 0.398986 0.407509 6 1 0 2.115251 0.212170 1.244981 7 6 0 0.002417 0.391622 0.940756 8 1 0 -0.120978 1.226138 1.632590 9 1 0 -0.145119 -0.519964 1.517122 10 6 0 -1.049634 0.455792 -0.165667 11 1 0 -0.586755 0.259143 -1.132950 12 6 0 -1.859186 1.730493 -0.196484 13 1 0 -1.187314 2.572564 -0.359057 14 1 0 -2.373883 1.884047 0.752095 15 1 0 -2.594233 1.714003 -0.999277 16 8 0 1.636380 -0.613075 -0.568014 17 8 0 1.461332 -1.883135 0.044512 18 1 0 0.522536 -2.056572 -0.130853 19 8 0 -2.029782 -0.622620 0.000184 20 8 0 -1.506739 -1.800815 -0.143479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9447158 1.3976483 0.9045460 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 510.8582614521 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 = 510.8451250446 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 0.000016 -0.000008 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.868662277 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001899 -0.000005641 -0.000003474 2 6 0.000004261 -0.000014893 -0.000004832 3 1 0.000000142 -0.000001827 -0.000000994 4 1 -0.000001607 0.000001248 0.000002516 5 6 -0.000016966 0.000025222 0.000058941 6 1 0.000003184 0.000004683 0.000001278 7 6 0.000016086 0.000003189 0.000021194 8 1 0.000001750 -0.000002596 0.000003565 9 1 0.000009734 0.000006661 -0.000009299 10 6 -0.000035403 -0.000041093 -0.000015769 11 1 0.000003012 0.000001877 -0.000001899 12 6 0.000000574 0.000004526 -0.000006343 13 1 -0.000002755 -0.000006225 0.000004637 14 1 -0.000000321 -0.000002855 -0.000000298 15 1 0.000000369 0.000004877 0.000000607 16 8 -0.000004485 -0.000018775 -0.000053927 17 8 -0.000001336 -0.000002600 0.000009699 18 1 0.000010861 0.000010054 -0.000007110 19 8 0.000000388 0.000044003 0.000006732 20 8 0.000014410 -0.000009833 -0.000005225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058941 RMS 0.000015842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042469 RMS 0.000008812 Search for a local minimum. Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 12 DE= -3.91D-07 DEPred=-3.91D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 7.85D-03 DXMaxT set to 8.41D-02 ITU= 0 1 1 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00317 0.00425 0.00489 0.00540 0.00831 Eigenvalues --- 0.01885 0.03293 0.03593 0.04316 0.04526 Eigenvalues --- 0.04863 0.05336 0.05416 0.05572 0.05601 Eigenvalues --- 0.05701 0.05863 0.07759 0.08359 0.08666 Eigenvalues --- 0.12396 0.15841 0.15937 0.15989 0.16007 Eigenvalues --- 0.16028 0.16090 0.17625 0.18307 0.19324 Eigenvalues --- 0.19913 0.22323 0.23265 0.27901 0.28760 Eigenvalues --- 0.29566 0.29890 0.31294 0.32266 0.33907 Eigenvalues --- 0.34014 0.34116 0.34145 0.34188 0.34198 Eigenvalues --- 0.34294 0.34340 0.34488 0.34966 0.38857 Eigenvalues --- 0.43617 0.45251 0.51492 0.58625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.59986179D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11577 -0.05527 -0.02869 -0.01307 -0.01874 Iteration 1 RMS(Cart)= 0.00035566 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 -0.00001 0.00002 -0.00004 -0.00002 2.05897 R2 2.06140 0.00000 0.00002 -0.00002 0.00000 2.06139 R3 2.05623 0.00000 0.00002 -0.00003 -0.00001 2.05622 R4 2.86776 -0.00002 0.00000 -0.00005 -0.00005 2.86770 R5 2.06662 0.00000 0.00002 -0.00002 0.00000 2.06662 R6 2.89263 -0.00001 0.00001 -0.00004 -0.00003 2.89260 R7 2.68286 0.00004 0.00005 0.00008 0.00013 2.68299 R8 2.06169 0.00000 0.00001 -0.00002 -0.00001 2.06168 R9 2.05707 -0.00001 0.00002 -0.00006 -0.00004 2.05703 R10 2.88770 0.00003 0.00003 0.00009 0.00012 2.88782 R11 2.06021 0.00000 0.00001 -0.00001 0.00000 2.06020 R12 2.85417 0.00000 0.00001 0.00001 0.00002 2.85419 R13 2.77163 -0.00004 -0.00006 -0.00013 -0.00019 2.77144 R14 2.05878 -0.00001 0.00002 -0.00004 -0.00002 2.05876 R15 2.05997 0.00000 0.00002 -0.00003 -0.00001 2.05996 R16 2.05715 0.00000 0.00002 -0.00002 0.00000 2.05715 R17 2.68506 -0.00001 0.00004 -0.00006 -0.00002 2.68505 R18 1.83427 -0.00001 0.00004 -0.00007 -0.00003 1.83424 R19 2.45108 0.00002 0.00011 -0.00004 0.00007 2.45115 A1 1.89342 0.00000 0.00001 0.00000 0.00001 1.89343 A2 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A3 1.91699 0.00000 0.00000 0.00001 0.00001 1.91700 A4 1.88592 0.00000 0.00000 0.00000 0.00000 1.88592 A5 1.94287 0.00000 0.00000 -0.00002 -0.00002 1.94285 A6 1.92658 0.00000 -0.00001 0.00001 0.00001 1.92659 A7 1.91670 0.00000 0.00001 0.00000 0.00001 1.91671 A8 1.98400 0.00001 0.00008 0.00002 0.00010 1.98410 A9 1.83059 -0.00002 -0.00004 -0.00015 -0.00018 1.83041 A10 1.88972 0.00000 -0.00001 0.00006 0.00006 1.88978 A11 1.89384 0.00001 0.00000 0.00006 0.00006 1.89390 A12 1.94704 0.00001 -0.00005 0.00000 -0.00005 1.94699 A13 1.89995 0.00000 0.00007 0.00001 0.00008 1.90003 A14 1.89180 0.00000 -0.00008 -0.00008 -0.00016 1.89164 A15 1.97458 0.00000 -0.00005 0.00001 -0.00004 1.97453 A16 1.86447 0.00000 0.00002 0.00000 0.00003 1.86450 A17 1.92746 0.00000 0.00003 0.00006 0.00009 1.92755 A18 1.90204 0.00000 0.00001 0.00000 0.00001 1.90205 A19 1.92040 0.00000 -0.00005 -0.00003 -0.00007 1.92033 A20 2.00340 0.00000 -0.00002 -0.00001 -0.00002 2.00337 A21 1.92552 0.00000 -0.00004 0.00003 -0.00001 1.92552 A22 1.94089 0.00000 0.00000 -0.00003 -0.00003 1.94086 A23 1.82496 0.00000 0.00006 0.00000 0.00006 1.82502 A24 1.83865 0.00000 0.00005 0.00004 0.00009 1.83874 A25 1.90162 0.00000 -0.00002 0.00000 -0.00003 1.90159 A26 1.93286 0.00000 0.00003 -0.00004 -0.00002 1.93284 A27 1.94355 0.00001 0.00000 0.00006 0.00006 1.94362 A28 1.88826 0.00000 0.00000 -0.00001 -0.00001 1.88825 A29 1.89450 0.00000 0.00000 -0.00001 0.00000 1.89449 A30 1.90185 0.00000 -0.00001 0.00000 -0.00001 1.90185 A31 1.90044 -0.00001 0.00001 -0.00004 -0.00004 1.90040 A32 1.77316 -0.00002 -0.00003 -0.00005 -0.00007 1.77309 A33 1.96696 -0.00002 -0.00007 -0.00005 -0.00011 1.96685 D1 -1.08084 0.00000 -0.00020 -0.00042 -0.00062 -1.08145 D2 1.03908 0.00000 -0.00014 -0.00033 -0.00047 1.03861 D3 -3.11275 0.00000 -0.00018 -0.00041 -0.00059 -3.11334 D4 3.10496 0.00000 -0.00021 -0.00040 -0.00062 3.10435 D5 -1.05831 0.00000 -0.00016 -0.00031 -0.00047 -1.05878 D6 1.07305 0.00000 -0.00020 -0.00040 -0.00060 1.07246 D7 1.01063 0.00000 -0.00020 -0.00040 -0.00060 1.01003 D8 3.13054 0.00000 -0.00015 -0.00031 -0.00046 3.13008 D9 -1.02128 0.00000 -0.00019 -0.00039 -0.00058 -1.02186 D10 -1.00830 -0.00001 -0.00020 -0.00018 -0.00038 -1.00868 D11 -3.03018 -0.00001 -0.00022 -0.00015 -0.00037 -3.03055 D12 1.14147 -0.00001 -0.00014 -0.00010 -0.00024 1.14123 D13 1.12658 0.00000 -0.00013 -0.00013 -0.00026 1.12632 D14 -0.89530 0.00000 -0.00016 -0.00009 -0.00025 -0.89555 D15 -3.00683 0.00000 -0.00008 -0.00004 -0.00012 -3.00695 D16 -3.07383 0.00001 -0.00017 -0.00001 -0.00018 -3.07401 D17 1.18748 0.00001 -0.00019 0.00002 -0.00017 1.18731 D18 -0.92406 0.00001 -0.00011 0.00008 -0.00004 -0.92410 D19 3.01489 0.00000 0.00007 0.00001 0.00008 3.01497 D20 0.96729 0.00000 0.00008 0.00006 0.00013 0.96743 D21 -1.11304 0.00000 0.00012 -0.00006 0.00006 -1.11298 D22 0.23220 0.00000 0.00018 0.00016 0.00034 0.23254 D23 -1.97264 0.00000 0.00023 0.00024 0.00046 -1.97218 D24 2.23691 0.00000 0.00020 0.00017 0.00036 2.23728 D25 2.36669 0.00000 0.00026 0.00022 0.00048 2.36718 D26 0.16185 0.00000 0.00031 0.00030 0.00060 0.16246 D27 -1.91178 0.00000 0.00028 0.00023 0.00050 -1.91127 D28 -1.87353 0.00000 0.00031 0.00026 0.00057 -1.87296 D29 2.20481 0.00000 0.00036 0.00034 0.00069 2.20551 D30 0.13119 0.00001 0.00033 0.00027 0.00059 0.13178 D31 1.05936 0.00000 -0.00012 -0.00040 -0.00052 1.05884 D32 -1.01554 0.00000 -0.00013 -0.00035 -0.00048 -1.01602 D33 -3.13473 0.00000 -0.00013 -0.00037 -0.00050 -3.13523 D34 -1.13488 0.00000 -0.00005 -0.00033 -0.00037 -1.13526 D35 3.07341 0.00000 -0.00005 -0.00028 -0.00033 3.07307 D36 0.95422 0.00000 -0.00006 -0.00030 -0.00036 0.95386 D37 -3.10213 0.00000 -0.00014 -0.00033 -0.00048 -3.10261 D38 1.10616 0.00000 -0.00015 -0.00029 -0.00044 1.10572 D39 -1.01303 0.00000 -0.00015 -0.00031 -0.00046 -1.01349 D40 -1.12936 0.00000 -0.00023 -0.00023 -0.00046 -1.12982 D41 0.93482 0.00000 -0.00027 -0.00024 -0.00052 0.93430 D42 2.98229 0.00000 -0.00022 -0.00026 -0.00048 2.98180 D43 1.62562 0.00001 0.00014 0.00016 0.00030 1.62591 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-2.883992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5176 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5307 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4197 -DE/DX = 0.0 ! ! R8 R(7,8) 1.091 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0886 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5281 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5104 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4667 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0901 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4209 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9707 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4852 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6899 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8354 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.0553 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3185 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3851 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.819 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.675 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.8851 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.2732 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.5088 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.5572 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8592 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.3924 -DE/DX = 0.0 ! ! A15 A(5,7,10) 113.135 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.8263 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.4355 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.9791 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.0308 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.7862 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.3244 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.2048 -DE/DX = 0.0 ! ! A23 A(11,10,19) 104.5625 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.3468 -DE/DX = 0.0 ! ! A25 A(10,12,13) 108.9546 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.7448 -DE/DX = 0.0 ! ! A27 A(10,12,15) 111.3573 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1893 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5466 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.9682 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8871 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5945 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6986 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.9273 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.5346 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.3473 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.9013 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.6367 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.4813 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.9048 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.3667 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.5152 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -57.7715 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -173.6164 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 65.4015 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 64.5482 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -51.2967 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -172.2788 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -176.1177 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 68.0373 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -52.9447 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 172.7406 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 55.4218 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -63.7724 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 13.3039 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -113.0241 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 128.1658 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 135.6015 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 9.2735 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -109.5366 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -107.3454 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 126.3265 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 7.5164 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.6966 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -58.1861 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -179.6068 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -65.024 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 176.0932 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 54.6726 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -177.7389 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 63.3783 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -58.0423 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -64.7077 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 53.5613 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 170.8724 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 93.1409 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.658691 2.579516 0.372683 2 6 0 1.770951 1.740566 -0.313413 3 1 0 1.121122 1.907787 -1.173472 4 1 0 2.799448 1.715099 -0.667720 5 6 0 1.424160 0.444879 0.396440 6 1 0 2.112906 0.283135 1.230372 7 6 0 -0.006012 0.405918 0.940664 8 1 0 -0.145549 1.243383 1.625836 9 1 0 -0.125962 -0.503760 1.526368 10 6 0 -1.067514 0.433052 -0.158235 11 1 0 -0.606932 0.239317 -1.127203 12 6 0 -1.909548 1.686391 -0.194414 13 1 0 -1.260611 2.543755 -0.369725 14 1 0 -2.420966 1.835554 0.756636 15 1 0 -2.649852 1.643772 -0.991393 16 8 0 1.641862 -0.570759 -0.571371 17 8 0 1.503827 -1.839147 0.053945 18 1 0 0.568493 -2.038042 -0.112675 19 8 0 -2.018559 -0.668384 0.024845 20 8 0 -1.466687 -1.834159 -0.112132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089572 0.000000 3 H 1.769406 1.090845 0.000000 4 H 1.769458 1.088112 1.763432 0.000000 5 C 2.147614 1.517551 2.167154 2.153443 0.000000 6 H 2.493052 2.150421 3.066203 2.474796 1.093606 7 C 2.796134 2.551782 2.827652 3.488762 1.530715 8 H 2.571172 2.771435 3.143567 3.762436 2.147792 9 H 3.744672 3.466998 3.828827 4.277311 2.139984 10 C 3.510181 3.128986 2.827663 4.105681 2.552693 11 H 3.585977 2.927512 2.402520 3.740653 2.547367 12 C 3.721774 3.682821 3.192574 4.732810 3.606115 13 H 3.012436 3.136662 2.592897 4.154462 3.492890 14 H 4.164673 4.327377 4.034467 5.412580 4.104718 15 H 4.615177 4.473536 3.784587 5.459370 4.467773 16 O 3.288731 2.329255 2.603245 2.564067 1.419709 17 O 4.432850 3.608414 3.961380 3.851247 2.310936 18 H 4.769271 3.970400 4.123137 4.401285 2.675119 19 O 4.918537 4.503093 4.234409 5.419763 3.637272 20 O 5.429877 4.827160 4.671762 5.577260 3.716135 6 7 8 9 10 6 H 0.000000 7 C 2.142153 0.000000 8 H 2.485778 1.090999 0.000000 9 H 2.391516 1.088555 1.750082 0.000000 10 C 3.473582 1.528104 2.165540 2.145233 0.000000 11 H 3.599666 2.159845 2.966520 2.797308 1.090214 12 C 4.492135 2.559582 2.573180 3.307421 1.510361 13 H 4.364783 2.803833 2.629941 3.764298 2.130042 14 H 4.815644 2.812423 2.506730 3.366292 2.153098 15 H 5.428760 3.500716 3.644410 4.161854 2.159580 16 O 2.048730 2.440417 3.363580 2.744121 2.918738 17 O 2.501806 2.847139 3.833181 2.570506 3.437980 18 H 3.094648 2.722594 3.781537 2.350053 2.963933 19 O 4.407685 2.458291 3.118684 2.421486 1.466685 20 O 4.370210 2.874004 3.773222 2.500437 2.302544 11 12 13 14 15 11 H 0.000000 12 C 2.158917 0.000000 13 H 2.512270 1.089461 0.000000 14 H 3.063908 1.090089 1.765407 0.000000 15 H 2.482832 1.088596 1.768171 1.773351 0.000000 16 O 2.454026 4.224847 4.262066 4.905151 4.847615 17 O 3.189111 4.913474 5.199177 5.422287 5.520553 18 H 2.756312 4.474234 4.940097 4.969639 4.968465 19 O 2.035639 2.367472 3.323854 2.639536 2.603331 20 O 2.463504 3.549249 4.390324 3.890012 3.777430 16 17 18 19 20 16 O 0.000000 17 O 1.420874 0.000000 18 H 1.874951 0.970655 0.000000 19 O 3.709944 3.711972 2.930480 0.000000 20 O 3.386762 2.975158 2.045368 1.297057 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.726203 2.527068 0.405223 2 6 0 1.822300 1.691771 -0.287751 3 1 0 1.183519 1.883306 -1.151011 4 1 0 2.852489 1.643267 -0.634662 5 6 0 1.437228 0.398986 0.407509 6 1 0 2.115251 0.212170 1.244981 7 6 0 0.002417 0.391622 0.940756 8 1 0 -0.120978 1.226138 1.632590 9 1 0 -0.145119 -0.519964 1.517122 10 6 0 -1.049634 0.455792 -0.165667 11 1 0 -0.586755 0.259143 -1.132950 12 6 0 -1.859186 1.730493 -0.196484 13 1 0 -1.187314 2.572564 -0.359057 14 1 0 -2.373883 1.884047 0.752095 15 1 0 -2.594233 1.714003 -0.999277 16 8 0 1.636380 -0.613075 -0.568014 17 8 0 1.461332 -1.883135 0.044512 18 1 0 0.522536 -2.056572 -0.130853 19 8 0 -2.029782 -0.622620 0.000184 20 8 0 -1.506739 -1.800815 -0.143479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9447158 1.3976483 0.9045460 ********************************************************************** 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 -- -19.38785 -19.33830 -19.31121 -19.29790 -10.36708 Alpha occ. eigenvalues -- -10.35179 -10.30283 -10.30177 -10.29188 -1.32405 Alpha occ. eigenvalues -- -1.23286 -1.02064 -1.00190 -0.89969 -0.85189 Alpha occ. eigenvalues -- -0.81393 -0.73285 -0.69161 -0.64373 -0.63502 Alpha occ. eigenvalues -- -0.60460 -0.59386 -0.56933 -0.55831 -0.53795 Alpha occ. eigenvalues -- -0.52825 -0.50699 -0.49785 -0.48518 -0.47107 Alpha occ. eigenvalues -- -0.45889 -0.44335 -0.43468 -0.38956 -0.38195 Alpha occ. eigenvalues -- -0.37539 -0.35557 Alpha virt. eigenvalues -- 0.02577 0.03352 0.03711 0.04366 0.05408 Alpha virt. eigenvalues -- 0.05426 0.05822 0.06182 0.06734 0.07866 Alpha virt. eigenvalues -- 0.08429 0.10195 0.10334 0.10821 0.11301 Alpha virt. eigenvalues -- 0.11461 0.11689 0.12076 0.12332 0.13105 Alpha virt. eigenvalues -- 0.13231 0.13629 0.14044 0.14444 0.14455 Alpha virt. eigenvalues -- 0.15389 0.15905 0.16357 0.16615 0.17797 Alpha virt. eigenvalues -- 0.18074 0.18823 0.19262 0.19848 0.20392 Alpha virt. eigenvalues -- 0.21224 0.21890 0.22122 0.22244 0.22725 Alpha virt. eigenvalues -- 0.23495 0.24084 0.24806 0.24943 0.25201 Alpha virt. eigenvalues -- 0.25900 0.26355 0.26671 0.27230 0.27618 Alpha virt. eigenvalues -- 0.28156 0.29041 0.29561 0.30112 0.30626 Alpha virt. eigenvalues -- 0.31340 0.31644 0.31754 0.32325 0.32664 Alpha virt. eigenvalues -- 0.32961 0.33744 0.33823 0.34275 0.35225 Alpha virt. eigenvalues -- 0.35990 0.36343 0.36676 0.37618 0.37839 Alpha virt. eigenvalues -- 0.38044 0.38660 0.39647 0.39776 0.40406 Alpha virt. eigenvalues -- 0.40500 0.40631 0.41426 0.42063 0.42813 Alpha virt. eigenvalues -- 0.43254 0.43637 0.44463 0.44727 0.45107 Alpha virt. eigenvalues -- 0.45337 0.46159 0.46582 0.47429 0.47764 Alpha virt. eigenvalues -- 0.48250 0.48836 0.49645 0.49728 0.50174 Alpha virt. eigenvalues -- 0.50807 0.51770 0.52602 0.53430 0.53681 Alpha virt. eigenvalues -- 0.53712 0.54002 0.54499 0.55506 0.55641 Alpha virt. eigenvalues -- 0.56313 0.56995 0.57801 0.58258 0.58884 Alpha virt. eigenvalues -- 0.58937 0.59624 0.59996 0.60732 0.61155 Alpha virt. eigenvalues -- 0.61777 0.62736 0.63477 0.63869 0.65213 Alpha virt. eigenvalues -- 0.65671 0.66356 0.67485 0.68043 0.68525 Alpha virt. eigenvalues -- 0.69576 0.70984 0.71407 0.72196 0.73118 Alpha virt. eigenvalues -- 0.73708 0.74680 0.75830 0.76332 0.76704 Alpha virt. eigenvalues -- 0.77489 0.78020 0.78384 0.79788 0.80162 Alpha virt. eigenvalues -- 0.80713 0.80911 0.81613 0.82524 0.83445 Alpha virt. eigenvalues -- 0.83751 0.84454 0.85019 0.85414 0.86415 Alpha virt. eigenvalues -- 0.87122 0.87364 0.88255 0.88764 0.89175 Alpha virt. eigenvalues -- 0.89339 0.90576 0.91227 0.91491 0.92436 Alpha virt. eigenvalues -- 0.92944 0.93577 0.94030 0.95639 0.96065 Alpha virt. eigenvalues -- 0.96243 0.96748 0.97705 0.98304 0.99271 Alpha virt. eigenvalues -- 0.99475 0.99895 1.00652 1.01273 1.01689 Alpha virt. eigenvalues -- 1.02006 1.02899 1.03890 1.04181 1.04810 Alpha virt. eigenvalues -- 1.05615 1.07102 1.07344 1.08178 1.08926 Alpha virt. eigenvalues -- 1.09862 1.10051 1.11155 1.12242 1.12772 Alpha virt. eigenvalues -- 1.13569 1.13852 1.14559 1.14936 1.15565 Alpha virt. eigenvalues -- 1.16096 1.17461 1.17722 1.18604 1.18779 Alpha virt. eigenvalues -- 1.19650 1.20232 1.21029 1.21562 1.23901 Alpha virt. eigenvalues -- 1.24281 1.24723 1.25325 1.25817 1.27314 Alpha virt. eigenvalues -- 1.28815 1.29782 1.30394 1.30777 1.32059 Alpha virt. eigenvalues -- 1.32879 1.33335 1.34252 1.34750 1.35543 Alpha virt. eigenvalues -- 1.36876 1.37218 1.38319 1.38844 1.39458 Alpha virt. eigenvalues -- 1.40011 1.41361 1.42684 1.43010 1.43949 Alpha virt. eigenvalues -- 1.44435 1.44543 1.45807 1.46778 1.47780 Alpha virt. eigenvalues -- 1.47992 1.48462 1.49362 1.49573 1.50539 Alpha virt. eigenvalues -- 1.51951 1.52897 1.54421 1.54731 1.55679 Alpha virt. eigenvalues -- 1.56342 1.56770 1.57370 1.57563 1.58380 Alpha virt. eigenvalues -- 1.59052 1.59598 1.60947 1.61360 1.61650 Alpha virt. eigenvalues -- 1.63388 1.63598 1.64941 1.65783 1.67155 Alpha virt. eigenvalues -- 1.67348 1.68038 1.69362 1.70467 1.70592 Alpha virt. eigenvalues -- 1.70847 1.71926 1.72489 1.73435 1.73977 Alpha virt. eigenvalues -- 1.75053 1.76084 1.76243 1.77036 1.78040 Alpha virt. eigenvalues -- 1.79749 1.80412 1.81058 1.81950 1.82274 Alpha virt. eigenvalues -- 1.82767 1.83624 1.84270 1.84757 1.85769 Alpha virt. eigenvalues -- 1.87404 1.88144 1.89645 1.90492 1.91084 Alpha virt. eigenvalues -- 1.91874 1.92377 1.93926 1.95276 1.95572 Alpha virt. eigenvalues -- 1.96469 1.97033 1.98754 1.99521 2.00921 Alpha virt. eigenvalues -- 2.01877 2.02199 2.03371 2.04862 2.06161 Alpha virt. eigenvalues -- 2.07118 2.08256 2.10044 2.10439 2.10973 Alpha virt. eigenvalues -- 2.11560 2.12707 2.14084 2.15136 2.15792 Alpha virt. eigenvalues -- 2.17318 2.18960 2.19249 2.20044 2.21177 Alpha virt. eigenvalues -- 2.22184 2.23662 2.24637 2.25302 2.25878 Alpha virt. eigenvalues -- 2.27558 2.28301 2.29835 2.31483 2.32458 Alpha virt. eigenvalues -- 2.33368 2.33855 2.34317 2.36592 2.37199 Alpha virt. eigenvalues -- 2.38361 2.41824 2.42517 2.43379 2.45148 Alpha virt. eigenvalues -- 2.46121 2.47824 2.49966 2.50923 2.51617 Alpha virt. eigenvalues -- 2.53312 2.54097 2.55491 2.56117 2.57994 Alpha virt. eigenvalues -- 2.60813 2.61386 2.64548 2.65058 2.66705 Alpha virt. eigenvalues -- 2.69720 2.70821 2.71855 2.73658 2.75147 Alpha virt. eigenvalues -- 2.76337 2.77498 2.78152 2.80649 2.82524 Alpha virt. eigenvalues -- 2.84866 2.86287 2.87453 2.89384 2.91701 Alpha virt. eigenvalues -- 2.93749 2.96336 2.98094 2.98855 3.01622 Alpha virt. eigenvalues -- 3.03084 3.05062 3.07739 3.09289 3.14006 Alpha virt. eigenvalues -- 3.15175 3.17351 3.19463 3.19948 3.20779 Alpha virt. eigenvalues -- 3.22514 3.25146 3.26672 3.27129 3.28471 Alpha virt. eigenvalues -- 3.29722 3.31077 3.32585 3.35755 3.36583 Alpha virt. eigenvalues -- 3.37226 3.40919 3.42052 3.42618 3.44280 Alpha virt. eigenvalues -- 3.44710 3.45618 3.47177 3.47886 3.49612 Alpha virt. eigenvalues -- 3.50883 3.51454 3.53357 3.54699 3.55824 Alpha virt. eigenvalues -- 3.57285 3.59158 3.60337 3.61327 3.62619 Alpha virt. eigenvalues -- 3.64416 3.65555 3.66017 3.66575 3.67038 Alpha virt. eigenvalues -- 3.68140 3.70180 3.71510 3.73381 3.74537 Alpha virt. eigenvalues -- 3.75192 3.77944 3.78394 3.79365 3.81402 Alpha virt. eigenvalues -- 3.82560 3.83652 3.85978 3.86491 3.87391 Alpha virt. eigenvalues -- 3.88848 3.91469 3.91855 3.93658 3.95090 Alpha virt. eigenvalues -- 3.96021 3.98235 4.00309 4.01007 4.01533 Alpha virt. eigenvalues -- 4.02858 4.03852 4.05474 4.06635 4.07925 Alpha virt. eigenvalues -- 4.09545 4.10142 4.10912 4.12583 4.13514 Alpha virt. eigenvalues -- 4.15330 4.16689 4.17607 4.18585 4.20261 Alpha virt. eigenvalues -- 4.21424 4.23456 4.24429 4.25370 4.26445 Alpha virt. eigenvalues -- 4.29405 4.31586 4.34250 4.35128 4.36978 Alpha virt. eigenvalues -- 4.38095 4.38775 4.39767 4.41793 4.43872 Alpha virt. eigenvalues -- 4.45549 4.46269 4.48598 4.50363 4.51175 Alpha virt. eigenvalues -- 4.52497 4.52561 4.54786 4.57201 4.58016 Alpha virt. eigenvalues -- 4.59895 4.60642 4.62510 4.64600 4.66725 Alpha virt. eigenvalues -- 4.66959 4.69103 4.69535 4.72183 4.72762 Alpha virt. eigenvalues -- 4.75558 4.77077 4.78814 4.80235 4.80619 Alpha virt. eigenvalues -- 4.84680 4.85371 4.86826 4.88124 4.90487 Alpha virt. eigenvalues -- 4.93724 4.94070 4.95614 4.95802 4.97933 Alpha virt. eigenvalues -- 4.98714 5.00192 5.01350 5.05107 5.06293 Alpha virt. eigenvalues -- 5.08463 5.09670 5.10555 5.12456 5.14584 Alpha virt. eigenvalues -- 5.15159 5.15539 5.18346 5.19472 5.20185 Alpha virt. eigenvalues -- 5.23447 5.24710 5.25285 5.26760 5.27760 Alpha virt. eigenvalues -- 5.29788 5.30302 5.32491 5.33986 5.35749 Alpha virt. eigenvalues -- 5.39957 5.41703 5.43033 5.44676 5.46925 Alpha virt. eigenvalues -- 5.49718 5.51815 5.54565 5.56489 5.58854 Alpha virt. eigenvalues -- 5.62336 5.66735 5.67450 5.68930 5.74136 Alpha virt. eigenvalues -- 5.76285 5.78601 5.84531 5.85769 5.89176 Alpha virt. eigenvalues -- 5.90702 5.92031 5.93327 5.96028 5.96676 Alpha virt. eigenvalues -- 6.00129 6.01690 6.07439 6.08664 6.09647 Alpha virt. eigenvalues -- 6.17363 6.22228 6.28942 6.30782 6.31450 Alpha virt. eigenvalues -- 6.36038 6.38659 6.42940 6.45212 6.47187 Alpha virt. eigenvalues -- 6.49439 6.50632 6.51923 6.54436 6.57670 Alpha virt. eigenvalues -- 6.58587 6.59547 6.61760 6.63144 6.64552 Alpha virt. eigenvalues -- 6.67531 6.69859 6.74532 6.76409 6.79813 Alpha virt. eigenvalues -- 6.82270 6.83760 6.88719 6.92020 6.94403 Alpha virt. eigenvalues -- 6.97653 7.00058 7.00782 7.04426 7.05638 Alpha virt. eigenvalues -- 7.07428 7.13001 7.15236 7.16678 7.18380 Alpha virt. eigenvalues -- 7.24817 7.27720 7.30395 7.34143 7.39181 Alpha virt. eigenvalues -- 7.43398 7.45071 7.49490 7.64628 7.78773 Alpha virt. eigenvalues -- 7.81572 7.84596 7.99725 8.27901 8.39522 Alpha virt. eigenvalues -- 8.43711 13.72795 15.05242 15.31606 15.71057 Alpha virt. eigenvalues -- 17.58392 17.69945 18.02881 18.66148 19.24217 Beta occ. eigenvalues -- -19.37829 -19.32210 -19.31114 -19.29791 -10.36744 Beta occ. eigenvalues -- -10.35178 -10.30259 -10.30177 -10.29188 -1.29526 Beta occ. eigenvalues -- -1.23276 -1.01840 -0.97817 -0.89005 -0.84481 Beta occ. eigenvalues -- -0.81346 -0.72793 -0.68819 -0.63078 -0.62724 Beta occ. eigenvalues -- -0.58807 -0.58201 -0.55641 -0.54639 -0.53072 Beta occ. eigenvalues -- -0.51490 -0.50522 -0.49183 -0.48333 -0.46990 Beta occ. eigenvalues -- -0.44579 -0.44076 -0.43063 -0.37683 -0.37292 Beta occ. eigenvalues -- -0.35473 Beta virt. eigenvalues -- -0.04875 0.02576 0.03366 0.03710 0.04395 Beta virt. eigenvalues -- 0.05408 0.05453 0.05878 0.06268 0.06761 Beta virt. eigenvalues -- 0.07893 0.08448 0.10206 0.10358 0.10854 Beta virt. eigenvalues -- 0.11322 0.11488 0.11770 0.12122 0.12341 Beta virt. eigenvalues -- 0.13170 0.13245 0.13676 0.14127 0.14487 Beta virt. eigenvalues -- 0.14682 0.15548 0.15945 0.16446 0.16640 Beta virt. eigenvalues -- 0.17868 0.18104 0.18975 0.19338 0.19908 Beta virt. eigenvalues -- 0.20557 0.21321 0.21957 0.22174 0.22666 Beta virt. eigenvalues -- 0.22760 0.23524 0.24120 0.24837 0.25153 Beta virt. eigenvalues -- 0.25842 0.25950 0.26405 0.26717 0.27370 Beta virt. eigenvalues -- 0.27772 0.28315 0.29110 0.29615 0.30170 Beta virt. eigenvalues -- 0.30691 0.31372 0.31672 0.31765 0.32367 Beta virt. eigenvalues -- 0.32704 0.33083 0.33799 0.33892 0.34324 Beta virt. eigenvalues -- 0.35232 0.36038 0.36389 0.36696 0.37626 Beta virt. eigenvalues -- 0.37855 0.38093 0.38714 0.39695 0.39794 Beta virt. eigenvalues -- 0.40424 0.40557 0.40682 0.41430 0.42076 Beta virt. eigenvalues -- 0.42836 0.43259 0.43657 0.44524 0.44770 Beta virt. eigenvalues -- 0.45106 0.45365 0.46175 0.46595 0.47456 Beta virt. eigenvalues -- 0.47795 0.48275 0.48890 0.49717 0.49749 Beta virt. eigenvalues -- 0.50186 0.50812 0.51849 0.52623 0.53458 Beta virt. eigenvalues -- 0.53686 0.53742 0.54013 0.54512 0.55506 Beta virt. eigenvalues -- 0.55649 0.56384 0.57000 0.57860 0.58304 Beta virt. eigenvalues -- 0.58902 0.58982 0.59638 0.60019 0.60756 Beta virt. eigenvalues -- 0.61187 0.61798 0.62765 0.63628 0.63959 Beta virt. eigenvalues -- 0.65242 0.65722 0.66379 0.67584 0.68053 Beta virt. eigenvalues -- 0.68542 0.69587 0.71024 0.71501 0.72216 Beta virt. eigenvalues -- 0.73169 0.73721 0.74790 0.75919 0.76629 Beta virt. eigenvalues -- 0.76966 0.77604 0.78108 0.78637 0.79845 Beta virt. eigenvalues -- 0.80230 0.80838 0.80953 0.81623 0.82597 Beta virt. eigenvalues -- 0.83469 0.83918 0.84565 0.85078 0.85460 Beta virt. eigenvalues -- 0.86454 0.87133 0.87442 0.88361 0.88840 Beta virt. eigenvalues -- 0.89226 0.89467 0.90604 0.91290 0.91611 Beta virt. eigenvalues -- 0.92467 0.93139 0.93671 0.94081 0.95654 Beta virt. eigenvalues -- 0.96102 0.96309 0.96835 0.97764 0.98341 Beta virt. eigenvalues -- 0.99311 0.99551 1.00021 1.00688 1.01299 Beta virt. eigenvalues -- 1.01735 1.02050 1.02916 1.04017 1.04328 Beta virt. eigenvalues -- 1.04891 1.05636 1.07155 1.07440 1.08270 Beta virt. eigenvalues -- 1.09009 1.09907 1.10107 1.11310 1.12277 Beta virt. eigenvalues -- 1.12852 1.13610 1.13902 1.14688 1.14976 Beta virt. eigenvalues -- 1.15625 1.16152 1.17495 1.17753 1.18664 Beta virt. eigenvalues -- 1.18819 1.19803 1.20250 1.21038 1.21606 Beta virt. eigenvalues -- 1.23917 1.24436 1.24784 1.25455 1.25837 Beta virt. eigenvalues -- 1.27328 1.28861 1.29878 1.30454 1.30821 Beta virt. eigenvalues -- 1.32142 1.32972 1.33344 1.34356 1.34811 Beta virt. eigenvalues -- 1.35567 1.36885 1.37298 1.38494 1.38911 Beta virt. eigenvalues -- 1.39541 1.40068 1.41369 1.42801 1.43062 Beta virt. eigenvalues -- 1.44022 1.44477 1.44657 1.45908 1.46865 Beta virt. eigenvalues -- 1.47939 1.48043 1.48506 1.49391 1.49706 Beta virt. eigenvalues -- 1.50715 1.51981 1.52938 1.54511 1.54853 Beta virt. eigenvalues -- 1.55735 1.56360 1.56830 1.57391 1.57637 Beta virt. eigenvalues -- 1.58427 1.59133 1.59675 1.60997 1.61463 Beta virt. eigenvalues -- 1.61684 1.63428 1.63642 1.65008 1.65895 Beta virt. eigenvalues -- 1.67183 1.67382 1.68079 1.69450 1.70543 Beta virt. eigenvalues -- 1.70654 1.70993 1.71984 1.72545 1.73561 Beta virt. eigenvalues -- 1.74022 1.75139 1.76145 1.76300 1.77084 Beta virt. eigenvalues -- 1.78088 1.79822 1.80515 1.81166 1.82041 Beta virt. eigenvalues -- 1.82366 1.82919 1.83686 1.84309 1.84782 Beta virt. eigenvalues -- 1.85878 1.87571 1.88232 1.89846 1.90589 Beta virt. eigenvalues -- 1.91142 1.92014 1.92564 1.94097 1.95367 Beta virt. eigenvalues -- 1.95655 1.96701 1.97075 1.98833 1.99798 Beta virt. eigenvalues -- 2.01411 2.01973 2.02356 2.03513 2.05007 Beta virt. eigenvalues -- 2.06313 2.07171 2.08616 2.10239 2.10665 Beta virt. eigenvalues -- 2.11145 2.11656 2.12836 2.14210 2.15668 Beta virt. eigenvalues -- 2.16096 2.17786 2.19156 2.19433 2.20439 Beta virt. eigenvalues -- 2.21533 2.22694 2.23893 2.24840 2.25511 Beta virt. eigenvalues -- 2.26347 2.27736 2.28507 2.30231 2.31794 Beta virt. eigenvalues -- 2.33132 2.33662 2.34177 2.34489 2.36776 Beta virt. eigenvalues -- 2.37394 2.38559 2.41931 2.42775 2.43562 Beta virt. eigenvalues -- 2.45388 2.46313 2.48097 2.50203 2.51305 Beta virt. eigenvalues -- 2.51903 2.53505 2.54436 2.55664 2.56303 Beta virt. eigenvalues -- 2.58155 2.61155 2.61601 2.64757 2.65253 Beta virt. eigenvalues -- 2.66930 2.69893 2.71061 2.72279 2.73970 Beta virt. eigenvalues -- 2.75345 2.76708 2.77639 2.78436 2.80756 Beta virt. eigenvalues -- 2.82814 2.85103 2.86580 2.87603 2.89727 Beta virt. eigenvalues -- 2.91964 2.93879 2.96406 2.98177 2.98926 Beta virt. eigenvalues -- 3.01955 3.03408 3.05197 3.08121 3.09462 Beta virt. eigenvalues -- 3.14097 3.15314 3.17453 3.19824 3.20370 Beta virt. eigenvalues -- 3.20895 3.22900 3.25275 3.27097 3.27434 Beta virt. eigenvalues -- 3.28728 3.30155 3.31142 3.32799 3.35875 Beta virt. eigenvalues -- 3.36940 3.37402 3.41129 3.42112 3.42722 Beta virt. eigenvalues -- 3.44411 3.44834 3.45784 3.47315 3.47974 Beta virt. eigenvalues -- 3.49666 3.50979 3.51563 3.53440 3.54759 Beta virt. eigenvalues -- 3.55883 3.57442 3.59236 3.60402 3.61379 Beta virt. eigenvalues -- 3.62724 3.64447 3.65575 3.66147 3.66599 Beta virt. eigenvalues -- 3.67094 3.68179 3.70204 3.71564 3.73445 Beta virt. eigenvalues -- 3.74586 3.75235 3.77977 3.78436 3.79441 Beta virt. eigenvalues -- 3.81456 3.82629 3.83712 3.86083 3.86549 Beta virt. eigenvalues -- 3.87480 3.88908 3.91521 3.91896 3.93759 Beta virt. eigenvalues -- 3.95139 3.96143 3.98285 4.00396 4.01066 Beta virt. eigenvalues -- 4.01636 4.02945 4.03943 4.05540 4.06689 Beta virt. eigenvalues -- 4.08047 4.09655 4.10247 4.10990 4.12690 Beta virt. eigenvalues -- 4.13566 4.15414 4.16796 4.17742 4.18727 Beta virt. eigenvalues -- 4.20349 4.21621 4.23829 4.24660 4.25459 Beta virt. eigenvalues -- 4.26582 4.29650 4.31686 4.34438 4.35606 Beta virt. eigenvalues -- 4.37109 4.38415 4.38964 4.40012 4.42144 Beta virt. eigenvalues -- 4.44100 4.45636 4.46372 4.48936 4.50922 Beta virt. eigenvalues -- 4.51239 4.52693 4.53317 4.55151 4.57388 Beta virt. eigenvalues -- 4.58122 4.59994 4.60707 4.62869 4.64908 Beta virt. eigenvalues -- 4.66770 4.67386 4.69225 4.69758 4.72757 Beta virt. eigenvalues -- 4.72920 4.75904 4.77177 4.79045 4.80471 Beta virt. eigenvalues -- 4.80772 4.84809 4.85831 4.87166 4.88311 Beta virt. eigenvalues -- 4.90744 4.93841 4.94141 4.95677 4.95870 Beta virt. eigenvalues -- 4.98057 4.98892 5.00301 5.01486 5.05146 Beta virt. eigenvalues -- 5.06393 5.08555 5.09831 5.10623 5.12620 Beta virt. eigenvalues -- 5.14678 5.15219 5.15614 5.18381 5.19557 Beta virt. eigenvalues -- 5.20324 5.23518 5.24765 5.25343 5.26822 Beta virt. eigenvalues -- 5.27798 5.29872 5.30373 5.32567 5.34046 Beta virt. eigenvalues -- 5.35782 5.40012 5.41743 5.43087 5.44747 Beta virt. eigenvalues -- 5.46986 5.49748 5.51894 5.54645 5.56649 Beta virt. eigenvalues -- 5.58889 5.62507 5.66820 5.67526 5.69037 Beta virt. eigenvalues -- 5.74391 5.76517 5.78759 5.84747 5.85950 Beta virt. eigenvalues -- 5.89664 5.90801 5.92417 5.93618 5.97040 Beta virt. eigenvalues -- 5.97968 6.00339 6.02269 6.07970 6.08832 Beta virt. eigenvalues -- 6.10083 6.17734 6.23587 6.29968 6.31799 Beta virt. eigenvalues -- 6.33519 6.36780 6.39525 6.45466 6.45580 Beta virt. eigenvalues -- 6.49332 6.49951 6.51071 6.53215 6.54662 Beta virt. eigenvalues -- 6.57926 6.58903 6.60121 6.62769 6.64251 Beta virt. eigenvalues -- 6.65936 6.68061 6.72426 6.74773 6.77564 Beta virt. eigenvalues -- 6.80213 6.82617 6.87213 6.91570 6.94411 Beta virt. eigenvalues -- 6.97362 6.98964 7.00782 7.01189 7.05780 Beta virt. eigenvalues -- 7.06703 7.07698 7.13181 7.16222 7.18588 Beta virt. eigenvalues -- 7.20260 7.25661 7.30496 7.31643 7.34284 Beta virt. eigenvalues -- 7.40487 7.44003 7.46163 7.51274 7.64689 Beta virt. eigenvalues -- 7.78946 7.81762 7.85352 8.00954 8.27927 Beta virt. eigenvalues -- 8.40390 8.43843 13.75593 15.06631 15.31714 Beta virt. eigenvalues -- 15.71102 17.58388 17.69953 18.02893 18.66141 Beta virt. eigenvalues -- 19.24234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374801 0.352065 -0.006484 -0.016231 0.028975 -0.005574 2 C 0.352065 6.120380 0.309582 0.537770 -0.304296 -0.165354 3 H -0.006484 0.309582 0.443889 -0.033408 0.009725 -0.005427 4 H -0.016231 0.537770 -0.033408 0.458314 -0.111555 -0.028519 5 C 0.028975 -0.304296 0.009725 -0.111555 5.713148 0.405702 6 H -0.005574 -0.165354 -0.005427 -0.028519 0.405702 0.622014 7 C -0.000018 0.131301 -0.041563 0.009960 -0.137744 -0.108946 8 H -0.037955 0.023122 0.016415 0.005822 -0.118538 -0.007138 9 H 0.013631 0.028241 -0.000302 -0.001368 -0.050820 -0.079036 10 C 0.006604 -0.085118 -0.000441 -0.003186 0.159549 0.056285 11 H 0.001806 -0.000925 -0.005044 -0.002111 0.035677 0.006536 12 C -0.002564 0.010790 -0.001737 0.003126 -0.034397 -0.001988 13 H 0.000542 0.006446 -0.002502 0.000821 0.002378 -0.000655 14 H -0.000173 -0.001568 -0.003017 0.000401 0.007193 0.000700 15 H -0.000647 -0.001052 -0.000459 0.000083 -0.006848 0.000296 16 O -0.003623 0.071049 0.021210 0.019856 -0.051035 -0.151303 17 O 0.001286 -0.013092 -0.002236 -0.002543 -0.032412 -0.018656 18 H 0.000530 0.005491 0.000157 -0.000631 -0.014222 0.006285 19 O -0.000635 0.004294 0.001010 -0.000061 -0.006592 -0.002917 20 O 0.000405 -0.003236 -0.000709 -0.000236 0.008855 0.001075 7 8 9 10 11 12 1 H -0.000018 -0.037955 0.013631 0.006604 0.001806 -0.002564 2 C 0.131301 0.023122 0.028241 -0.085118 -0.000925 0.010790 3 H -0.041563 0.016415 -0.000302 -0.000441 -0.005044 -0.001737 4 H 0.009960 0.005822 -0.001368 -0.003186 -0.002111 0.003126 5 C -0.137744 -0.118538 -0.050820 0.159549 0.035677 -0.034397 6 H -0.108946 -0.007138 -0.079036 0.056285 0.006536 -0.001988 7 C 6.144289 0.262912 0.572171 -0.312387 0.010675 0.014255 8 H 0.262912 0.927479 -0.285299 -0.159579 -0.011448 -0.009179 9 H 0.572171 -0.285299 0.971464 -0.170496 0.004516 -0.009727 10 C -0.312387 -0.159579 -0.170496 6.195175 0.283941 -0.348615 11 H 0.010675 -0.011448 0.004516 0.283941 0.546345 -0.136769 12 C 0.014255 -0.009179 -0.009727 -0.348615 -0.136769 6.325737 13 H -0.000918 -0.009405 0.013655 -0.019438 0.013528 0.340450 14 H -0.045370 -0.020965 -0.010684 0.009151 -0.012017 0.414360 15 H -0.000039 0.010531 -0.008065 -0.070371 -0.043279 0.505635 16 O 0.016367 0.009981 0.000697 0.013354 -0.043418 -0.008253 17 O -0.009931 0.014023 -0.002008 -0.003165 0.000993 -0.000087 18 H 0.010262 0.007242 -0.030946 0.019897 0.006658 0.001646 19 O 0.052778 0.023641 0.027982 -0.251365 -0.062947 0.051044 20 O 0.039350 0.022629 -0.066499 -0.096847 0.036828 -0.005498 13 14 15 16 17 18 1 H 0.000542 -0.000173 -0.000647 -0.003623 0.001286 0.000530 2 C 0.006446 -0.001568 -0.001052 0.071049 -0.013092 0.005491 3 H -0.002502 -0.003017 -0.000459 0.021210 -0.002236 0.000157 4 H 0.000821 0.000401 0.000083 0.019856 -0.002543 -0.000631 5 C 0.002378 0.007193 -0.006848 -0.051035 -0.032412 -0.014222 6 H -0.000655 0.000700 0.000296 -0.151303 -0.018656 0.006285 7 C -0.000918 -0.045370 -0.000039 0.016367 -0.009931 0.010262 8 H -0.009405 -0.020965 0.010531 0.009981 0.014023 0.007242 9 H 0.013655 -0.010684 -0.008065 0.000697 -0.002008 -0.030946 10 C -0.019438 0.009151 -0.070371 0.013354 -0.003165 0.019897 11 H 0.013528 -0.012017 -0.043279 -0.043418 0.000993 0.006658 12 C 0.340450 0.414360 0.505635 -0.008253 -0.000087 0.001646 13 H 0.377914 -0.024863 -0.030528 0.000868 -0.000210 -0.000680 14 H -0.024863 0.401791 0.020131 -0.001555 -0.000134 0.000156 15 H -0.030528 0.020131 0.422302 -0.000186 -0.000360 0.000121 16 O 0.000868 -0.001555 -0.000186 8.784643 -0.231930 0.029716 17 O -0.000210 -0.000134 -0.000360 -0.231930 8.640756 0.150359 18 H -0.000680 0.000156 0.000121 0.029716 0.150359 0.504171 19 O -0.002739 0.009511 0.034733 0.016581 0.001986 -0.007821 20 O -0.000577 -0.005796 -0.004843 0.001631 -0.027373 0.005563 19 20 1 H -0.000635 0.000405 2 C 0.004294 -0.003236 3 H 0.001010 -0.000709 4 H -0.000061 -0.000236 5 C -0.006592 0.008855 6 H -0.002917 0.001075 7 C 0.052778 0.039350 8 H 0.023641 0.022629 9 H 0.027982 -0.066499 10 C -0.251365 -0.096847 11 H -0.062947 0.036828 12 C 0.051044 -0.005498 13 H -0.002739 -0.000577 14 H 0.009511 -0.005796 15 H 0.034733 -0.004843 16 O 0.016581 0.001631 17 O 0.001986 -0.027373 18 H -0.007821 0.005563 19 O 8.721555 -0.311561 20 O -0.311561 8.782756 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000643 0.001698 0.000603 0.000421 -0.001228 0.000066 2 C 0.001698 0.003385 0.000239 0.001036 -0.002171 -0.002509 3 H 0.000603 0.000239 -0.000438 0.001060 -0.001652 -0.001284 4 H 0.000421 0.001036 0.001060 0.001153 -0.003784 -0.001542 5 C -0.001228 -0.002171 -0.001652 -0.003784 0.010133 0.010378 6 H 0.000066 -0.002509 -0.001284 -0.001542 0.010378 0.004751 7 C 0.000746 0.001540 0.001857 0.001154 -0.004504 -0.005876 8 H -0.000611 -0.010921 -0.003068 -0.000800 0.014782 0.007562 9 H 0.000316 0.006633 0.002339 0.000845 -0.019025 -0.011600 10 C -0.001411 0.002662 0.002066 0.000254 -0.011223 0.000417 11 H -0.000559 -0.000621 -0.000155 -0.000719 0.003343 0.001936 12 C 0.000493 0.000278 -0.000820 0.000247 0.001386 -0.000350 13 H 0.000048 -0.000046 0.000590 0.000104 -0.001336 -0.000306 14 H 0.000054 0.000534 0.000167 -0.000012 -0.000018 0.000039 15 H 0.000078 -0.000030 -0.000629 0.000029 0.000998 0.000023 16 O -0.000079 -0.001538 -0.000303 0.000460 0.001129 -0.000418 17 O 0.000024 0.000160 0.000036 0.000094 -0.000962 -0.000260 18 H -0.000008 -0.000313 -0.000097 -0.000020 0.001533 0.000510 19 O 0.000070 -0.000193 -0.000531 0.000015 0.000309 -0.000522 20 O -0.000028 -0.000515 0.000296 -0.000009 0.002299 0.000615 7 8 9 10 11 12 1 H 0.000746 -0.000611 0.000316 -0.001411 -0.000559 0.000493 2 C 0.001540 -0.010921 0.006633 0.002662 -0.000621 0.000278 3 H 0.001857 -0.003068 0.002339 0.002066 -0.000155 -0.000820 4 H 0.001154 -0.000800 0.000845 0.000254 -0.000719 0.000247 5 C -0.004504 0.014782 -0.019025 -0.011223 0.003343 0.001386 6 H -0.005876 0.007562 -0.011600 0.000417 0.001936 -0.000350 7 C 0.059254 -0.040725 0.002769 0.000930 -0.003557 -0.001558 8 H -0.040725 0.062951 -0.081006 0.058771 0.015033 -0.008074 9 H 0.002769 -0.081006 0.142253 -0.036109 -0.014199 0.003428 10 C 0.000930 0.058771 -0.036109 -0.025953 0.000160 -0.000857 11 H -0.003557 0.015033 -0.014199 0.000160 0.006533 -0.001669 12 C -0.001558 -0.008074 0.003428 -0.000857 -0.001669 0.009104 13 H 0.009147 -0.011352 0.005188 0.001040 -0.003199 -0.003895 14 H 0.000094 0.002409 -0.000270 -0.002200 0.000009 0.000525 15 H -0.004912 0.002285 -0.001955 -0.002552 0.002602 0.001777 16 O 0.000556 0.000480 -0.003848 0.001994 0.001113 -0.000467 17 O 0.000644 -0.000877 0.001586 0.000397 0.000052 -0.000031 18 H -0.000636 0.000742 -0.004428 0.002274 0.000878 -0.000050 19 O -0.012340 -0.019237 0.036078 -0.025939 -0.002414 0.007019 20 O 0.020760 0.005757 -0.036144 0.024305 -0.005917 -0.002301 13 14 15 16 17 18 1 H 0.000048 0.000054 0.000078 -0.000079 0.000024 -0.000008 2 C -0.000046 0.000534 -0.000030 -0.001538 0.000160 -0.000313 3 H 0.000590 0.000167 -0.000629 -0.000303 0.000036 -0.000097 4 H 0.000104 -0.000012 0.000029 0.000460 0.000094 -0.000020 5 C -0.001336 -0.000018 0.000998 0.001129 -0.000962 0.001533 6 H -0.000306 0.000039 0.000023 -0.000418 -0.000260 0.000510 7 C 0.009147 0.000094 -0.004912 0.000556 0.000644 -0.000636 8 H -0.011352 0.002409 0.002285 0.000480 -0.000877 0.000742 9 H 0.005188 -0.000270 -0.001955 -0.003848 0.001586 -0.004428 10 C 0.001040 -0.002200 -0.002552 0.001994 0.000397 0.002274 11 H -0.003199 0.000009 0.002602 0.001113 0.000052 0.000878 12 C -0.003895 0.000525 0.001777 -0.000467 -0.000031 -0.000050 13 H 0.007149 0.001946 -0.005013 -0.000402 0.000006 -0.000023 14 H 0.001946 -0.004363 -0.000091 0.000136 0.000018 0.000045 15 H -0.005013 -0.000091 0.004866 0.000085 -0.000012 -0.000028 16 O -0.000402 0.000136 0.000085 0.003345 -0.000612 0.000313 17 O 0.000006 0.000018 -0.000012 -0.000612 -0.000438 -0.000077 18 H -0.000023 0.000045 -0.000028 0.000313 -0.000077 -0.000281 19 O -0.000976 -0.000266 0.004079 -0.000257 0.000023 -0.000898 20 O 0.000296 0.000007 -0.000300 0.000269 -0.000673 -0.001229 19 20 1 H 0.000070 -0.000028 2 C -0.000193 -0.000515 3 H -0.000531 0.000296 4 H 0.000015 -0.000009 5 C 0.000309 0.002299 6 H -0.000522 0.000615 7 C -0.012340 0.020760 8 H -0.019237 0.005757 9 H 0.036078 -0.036144 10 C -0.025939 0.024305 11 H -0.002414 -0.005917 12 C 0.007019 -0.002301 13 H -0.000976 0.000296 14 H -0.000266 0.000007 15 H 0.004079 -0.000300 16 O -0.000257 0.000269 17 O 0.000023 -0.000673 18 H -0.000898 -0.001229 19 O 0.492818 -0.159848 20 O -0.159848 0.831284 Mulliken charges and spin densities: 1 2 1 H 0.293259 0.000051 2 C -1.025889 -0.000692 3 H 0.301341 0.000278 4 H 0.163695 -0.000014 5 C 0.497259 0.000387 6 H 0.476618 0.001630 7 C -0.607403 0.025342 8 H 0.335711 -0.005898 9 H 0.082896 -0.007150 10 C 0.777052 -0.010975 11 H 0.370456 -0.001349 12 C -1.108230 0.004184 13 H 0.335912 -0.001034 14 H 0.262749 -0.001239 15 H 0.172843 0.001299 16 O -0.494651 0.001953 17 O -0.465267 -0.000898 18 H 0.306046 -0.001793 19 O -0.298477 0.316993 20 O -0.375917 0.678923 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.267594 -0.000377 5 C 0.973876 0.002018 7 C -0.188796 0.012295 10 C 1.147508 -0.012324 12 C -0.336727 0.003211 16 O -0.494651 0.001953 17 O -0.159221 -0.002692 19 O -0.298477 0.316993 20 O -0.375917 0.678923 Electronic spatial extent (au): = 1313.6120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8005 Y= 3.9841 Z= 0.7758 Tot= 4.1371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5454 YY= -56.0754 ZZ= -53.6038 XY= 0.9504 XZ= 2.0781 YZ= -0.2974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1372 YY= 0.3328 ZZ= 2.8044 XY= 0.9504 XZ= 2.0781 YZ= -0.2974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6935 YYY= -9.2919 ZZZ= -1.4324 XYY= -3.1336 XXY= 13.6169 XXZ= 1.0097 XZZ= -3.5470 YZZ= -4.1594 YYZ= -0.3902 XYZ= -0.0930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -863.3831 YYYY= -635.2207 ZZZZ= -149.4922 XXXY= 3.5724 XXXZ= 5.7970 YYYX= 4.0350 YYYZ= 4.8604 ZZZX= 1.4566 ZZZY= 2.1498 XXYY= -269.5178 XXZZ= -164.2774 YYZZ= -128.7786 XXYZ= -2.1075 YYXZ= -1.0393 ZZXY= 1.0698 N-N= 5.108451250446D+02 E-N=-2.188354176590D+03 KE= 4.950254452319D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01955 -0.00698 -0.00652 2 C(13) -0.00009 -0.10377 -0.03703 -0.03462 3 H(1) 0.00004 0.16001 0.05710 0.05337 4 H(1) 0.00000 0.00528 0.00188 0.00176 5 C(13) -0.00061 -0.68023 -0.24272 -0.22690 6 H(1) 0.00063 2.80288 1.00014 0.93494 7 C(13) 0.00273 3.07161 1.09603 1.02458 8 H(1) -0.00036 -1.60096 -0.57126 -0.53402 9 H(1) -0.00047 -2.10382 -0.75070 -0.70176 10 C(13) -0.01050 -11.80653 -4.21286 -3.93823 11 H(1) 0.00498 22.24049 7.93596 7.41863 12 C(13) -0.00063 -0.71100 -0.25370 -0.23716 13 H(1) -0.00044 -1.97638 -0.70522 -0.65925 14 H(1) -0.00015 -0.66159 -0.23607 -0.22068 15 H(1) -0.00010 -0.45058 -0.16078 -0.15030 16 O(17) 0.00031 -0.18640 -0.06651 -0.06218 17 O(17) -0.00109 0.66088 0.23582 0.22044 18 H(1) 0.00011 0.47126 0.16816 0.15720 19 O(17) 0.04179 -25.33273 -9.03935 -8.45009 20 O(17) 0.04172 -25.28858 -9.02359 -8.43536 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000324 0.000714 -0.001038 2 Atom 0.000999 0.000306 -0.001305 3 Atom 0.000454 0.000835 -0.001289 4 Atom 0.000925 -0.000079 -0.000845 5 Atom 0.005448 -0.001703 -0.003745 6 Atom 0.002183 -0.001164 -0.001019 7 Atom 0.008335 -0.008894 0.000559 8 Atom -0.001419 0.002071 -0.000653 9 Atom 0.002376 -0.003258 0.000882 10 Atom -0.000654 0.011096 -0.010442 11 Atom -0.000187 0.005421 -0.005234 12 Atom -0.005576 0.009820 -0.004244 13 Atom -0.002385 0.004631 -0.002246 14 Atom -0.003992 0.007438 -0.003446 15 Atom -0.003840 0.007195 -0.003355 16 Atom 0.015432 -0.008004 -0.007428 17 Atom 0.006878 -0.003462 -0.003416 18 Atom 0.021213 -0.010623 -0.010589 19 Atom -0.784669 -0.863553 1.648223 20 Atom -1.291694 -1.466763 2.758457 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001540 0.000173 0.000177 2 Atom 0.001990 -0.000072 -0.000250 3 Atom 0.002254 -0.000705 -0.000813 4 Atom 0.001207 -0.000252 -0.000165 5 Atom 0.002829 0.000666 0.000603 6 Atom 0.001608 0.001421 0.000486 7 Atom 0.002746 0.020894 0.000698 8 Atom 0.003021 0.002761 0.004420 9 Atom 0.006522 0.011502 0.006129 10 Atom 0.011461 0.000850 -0.001128 11 Atom 0.010291 -0.007631 -0.008785 12 Atom 0.000600 -0.000206 0.000412 13 Atom 0.001127 -0.000095 -0.000550 14 Atom -0.002022 -0.000416 0.002869 15 Atom -0.003093 0.000947 -0.003755 16 Atom 0.005304 0.003359 0.000534 17 Atom -0.004697 -0.004826 0.001538 18 Atom -0.005547 -0.001422 0.000216 19 Atom 0.024138 0.455844 -0.112531 20 Atom -0.017291 0.766851 -0.176242 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.567 -0.202 -0.189 -0.3548 0.2170 0.9094 1 H(1) Bbb -0.0010 -0.549 -0.196 -0.183 0.6628 -0.6276 0.4083 Bcc 0.0021 1.116 0.398 0.372 0.6594 0.7477 0.0789 Baa -0.0015 -0.200 -0.071 -0.067 -0.4673 0.6073 0.6426 2 C(13) Bbb -0.0012 -0.160 -0.057 -0.054 0.4467 -0.4650 0.7643 Bcc 0.0027 0.360 0.129 0.120 0.7629 0.6442 -0.0540 Baa -0.0016 -0.869 -0.310 -0.290 -0.6324 0.6928 0.3464 3 H(1) Bbb -0.0015 -0.820 -0.293 -0.274 0.4108 -0.0791 0.9083 Bcc 0.0032 1.689 0.603 0.563 0.6567 0.7167 -0.2346 Baa -0.0009 -0.472 -0.169 -0.158 -0.5410 0.7214 -0.4323 4 H(1) Bbb -0.0009 -0.469 -0.167 -0.156 -0.1555 0.4194 0.8944 Bcc 0.0018 0.941 0.336 0.314 0.8265 0.5511 -0.1147 Baa -0.0039 -0.525 -0.187 -0.175 0.0178 -0.2843 0.9586 5 C(13) Bbb -0.0026 -0.347 -0.124 -0.116 -0.3395 0.9000 0.2733 Bcc 0.0065 0.872 0.311 0.291 0.9404 0.3303 0.0805 Baa -0.0018 -0.977 -0.348 -0.326 -0.4322 0.8704 0.2356 6 H(1) Bbb -0.0015 -0.808 -0.288 -0.270 -0.2008 -0.3477 0.9159 Bcc 0.0033 1.785 0.637 0.595 0.8791 0.3485 0.3251 Baa -0.0170 -2.280 -0.814 -0.761 -0.6387 0.1516 0.7544 7 C(13) Bbb -0.0089 -1.194 -0.426 -0.398 0.0410 0.9857 -0.1633 Bcc 0.0259 3.474 1.240 1.159 0.7683 0.0734 0.6358 Baa -0.0041 -2.193 -0.783 -0.732 -0.4078 -0.3908 0.8252 8 H(1) Bbb -0.0031 -1.675 -0.598 -0.559 0.8078 -0.5757 0.1265 Bcc 0.0072 3.868 1.380 1.290 0.4256 0.7182 0.5505 Baa -0.0099 -5.281 -1.884 -1.762 -0.6827 -0.0040 0.7307 9 H(1) Bbb -0.0072 -3.838 -1.370 -1.280 -0.2967 0.9154 -0.2722 Bcc 0.0171 9.119 3.254 3.042 0.6678 0.4026 0.6261 Baa -0.0110 -1.472 -0.525 -0.491 -0.3057 0.2063 0.9295 10 C(13) Bbb -0.0071 -0.958 -0.342 -0.319 0.7972 -0.4783 0.3684 Bcc 0.0181 2.430 0.867 0.811 0.5206 0.8536 -0.0182 Baa -0.0110 -5.856 -2.090 -1.954 0.4303 0.2013 0.8799 11 H(1) Bbb -0.0079 -4.217 -1.505 -1.407 0.7110 -0.6762 -0.1930 Bcc 0.0189 10.074 3.595 3.360 0.5562 0.7086 -0.4342 Baa -0.0056 -0.756 -0.270 -0.252 0.9864 -0.0425 0.1586 12 C(13) Bbb -0.0042 -0.566 -0.202 -0.189 -0.1596 -0.0221 0.9869 Bcc 0.0099 1.322 0.472 0.441 0.0384 0.9989 0.0286 Baa -0.0026 -1.367 -0.488 -0.456 0.9878 -0.1524 0.0311 13 H(1) Bbb -0.0023 -1.222 -0.436 -0.407 -0.0187 0.0822 0.9964 Bcc 0.0049 2.589 0.924 0.863 0.1544 0.9849 -0.0784 Baa -0.0044 -2.328 -0.831 -0.777 0.9199 0.2341 -0.3145 14 H(1) Bbb -0.0041 -2.201 -0.785 -0.734 0.3565 -0.1658 0.9195 Bcc 0.0085 4.529 1.616 1.511 -0.1631 0.9580 0.2360 Baa -0.0047 -2.484 -0.887 -0.829 0.9089 0.3214 0.2657 15 H(1) Bbb -0.0045 -2.423 -0.864 -0.808 -0.3405 0.2039 0.9179 Bcc 0.0092 4.907 1.751 1.637 -0.2408 0.9247 -0.2948 Baa -0.0092 0.664 0.237 0.221 -0.2270 0.9635 0.1418 16 O(17) Bbb -0.0079 0.570 0.203 0.190 -0.1029 -0.1686 0.9803 Bcc 0.0170 -1.234 -0.440 -0.411 0.9684 0.2080 0.1374 Baa -0.0056 0.402 0.143 0.134 0.4762 0.5927 0.6496 17 O(17) Bbb -0.0050 0.360 0.128 0.120 0.0140 0.7335 -0.6795 Bcc 0.0105 -0.762 -0.272 -0.254 0.8792 -0.3327 -0.3410 Baa -0.0116 -6.169 -2.201 -2.058 0.1679 0.9854 0.0269 18 H(1) Bbb -0.0107 -5.683 -2.028 -1.896 0.0387 -0.0339 0.9987 Bcc 0.0222 11.853 4.229 3.954 0.9850 -0.1667 -0.0438 Baa -0.9114 65.946 23.531 21.997 -0.6882 0.7091 0.1537 19 O(17) Bbb -0.8238 59.610 21.271 19.884 0.7035 0.7039 -0.0977 Bcc 1.7352 -125.557 -44.802 -41.881 0.1775 -0.0409 0.9833 Baa -1.4785 106.986 38.175 35.687 -0.2896 0.9527 0.0920 20 O(17) Bbb -1.4274 103.284 36.854 34.452 0.9401 0.3012 -0.1595 Bcc 2.9059 -210.270 -75.029 -70.138 0.1797 -0.0403 0.9829 --------------------------------------------------------------------------------- 1\1\GINC-NODE373\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.6586908 066,2.5795158943,0.3726833282\C,1.7709509711,1.7405658174,-0.313413194 6\H,1.1211218463,1.9077871924,-1.1734723376\H,2.7994482809,1.715099480 2,-0.6677201583\C,1.4241598647,0.4448789636,0.3964404141\H,2.112906128 9,0.2831347597,1.2303719532\C,-0.0060121458,0.4059182771,0.9406638336\ H,-0.1455494154,1.2433831306,1.6258355651\H,-0.1259624223,-0.503760463 6,1.5263676747\C,-1.0675136986,0.4330519838,-0.1582350896\H,-0.6069320 918,0.2393174103,-1.1272025415\C,-1.9095478081,1.6863910683,-0.1944142 063\H,-1.2606109281,2.5437546553,-0.3697247709\H,-2.4209660181,1.83555 36297,0.7566355774\H,-2.6498515585,1.6437716687,-0.99139297\O,1.641861 6404,-0.5707589672,-0.5713712674\O,1.5038274619,-1.8391468612,0.053945 3629\H,0.5684932567,-2.0380418735,-0.1126747885\O,-2.0185588721,-0.668 3838973,0.0248449108\O,-1.4666872988,-1.8341588685,-0.1121322952\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-497.8686623\S2=0.754677\S2-1=0.\S2A =0.750014\RMSD=4.624e-09\RMSF=1.584e-05\Dipole=-0.3525756,1.5616785,0. 2934211\Quadrupole=-2.3436349,0.2785347,2.0651002,0.6530958,1.5769287, -0.1698075\PG=C01 [X(C5H11O4)]\\@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 3 days 6 hours 28 minutes 15.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 10:09:25 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-r012.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.6586908066,2.5795158943,0.3726833282 C,0,1.7709509711,1.7405658174,-0.3134131946 H,0,1.1211218463,1.9077871924,-1.1734723376 H,0,2.7994482809,1.7150994802,-0.6677201583 C,0,1.4241598647,0.4448789636,0.3964404141 H,0,2.1129061289,0.2831347597,1.2303719532 C,0,-0.0060121458,0.4059182771,0.9406638336 H,0,-0.1455494154,1.2433831306,1.6258355651 H,0,-0.1259624223,-0.5037604636,1.5263676747 C,0,-1.0675136986,0.4330519838,-0.1582350896 H,0,-0.6069320918,0.2393174103,-1.1272025415 C,0,-1.9095478081,1.6863910683,-0.1944142063 H,0,-1.2606109281,2.5437546553,-0.3697247709 H,0,-2.4209660181,1.8355536297,0.7566355774 H,0,-2.6498515585,1.6437716687,-0.99139297 O,0,1.6418616404,-0.5707589672,-0.5713712674 O,0,1.5038274619,-1.8391468612,0.0539453629 H,0,0.5684932567,-2.0380418735,-0.1126747885 O,0,-2.0185588721,-0.6683838973,0.0248449108 O,0,-1.4666872988,-1.8341588685,-0.1121322952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5176 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5307 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4197 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.091 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0886 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5281 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5104 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4667 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4209 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9707 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2971 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4852 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6899 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.8354 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.0553 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.3185 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3851 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.819 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.675 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.8851 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.2732 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.5088 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.5572 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8592 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.3924 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 113.135 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.8263 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.4355 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.9791 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.0308 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 114.7862 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 110.3244 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.2048 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 104.5625 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.3468 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 108.9546 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.7448 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 111.3573 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.1893 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.5466 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.9682 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.8871 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.5945 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.6986 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -61.9273 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.5346 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -178.3473 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 177.9013 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -60.6367 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 61.4813 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.9048 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.3667 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.5152 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -57.7715 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -173.6164 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 65.4015 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 64.5482 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -51.2967 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -172.2788 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -176.1177 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 68.0373 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -52.9447 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 172.7406 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 55.4218 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -63.7724 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 13.3039 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -113.0241 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 128.1658 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 135.6015 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 9.2735 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -109.5366 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -107.3454 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 126.3265 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 7.5164 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 60.6966 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -58.1861 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -179.6068 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -65.024 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 176.0932 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 54.6726 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -177.7389 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 63.3783 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -58.0423 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -64.7077 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 53.5613 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 170.8724 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 93.1409 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.658691 2.579516 0.372683 2 6 0 1.770951 1.740566 -0.313413 3 1 0 1.121122 1.907787 -1.173472 4 1 0 2.799448 1.715099 -0.667720 5 6 0 1.424160 0.444879 0.396440 6 1 0 2.112906 0.283135 1.230372 7 6 0 -0.006012 0.405918 0.940664 8 1 0 -0.145549 1.243383 1.625836 9 1 0 -0.125962 -0.503760 1.526368 10 6 0 -1.067514 0.433052 -0.158235 11 1 0 -0.606932 0.239317 -1.127203 12 6 0 -1.909548 1.686391 -0.194414 13 1 0 -1.260611 2.543755 -0.369725 14 1 0 -2.420966 1.835554 0.756636 15 1 0 -2.649852 1.643772 -0.991393 16 8 0 1.641862 -0.570759 -0.571371 17 8 0 1.503827 -1.839147 0.053945 18 1 0 0.568493 -2.038042 -0.112675 19 8 0 -2.018559 -0.668384 0.024845 20 8 0 -1.466687 -1.834159 -0.112132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089572 0.000000 3 H 1.769406 1.090845 0.000000 4 H 1.769458 1.088112 1.763432 0.000000 5 C 2.147614 1.517551 2.167154 2.153443 0.000000 6 H 2.493052 2.150421 3.066203 2.474796 1.093606 7 C 2.796134 2.551782 2.827652 3.488762 1.530715 8 H 2.571172 2.771435 3.143567 3.762436 2.147792 9 H 3.744672 3.466998 3.828827 4.277311 2.139984 10 C 3.510181 3.128986 2.827663 4.105681 2.552693 11 H 3.585977 2.927512 2.402520 3.740653 2.547367 12 C 3.721774 3.682821 3.192574 4.732810 3.606115 13 H 3.012436 3.136662 2.592897 4.154462 3.492890 14 H 4.164673 4.327377 4.034467 5.412580 4.104718 15 H 4.615177 4.473536 3.784587 5.459370 4.467773 16 O 3.288731 2.329255 2.603245 2.564067 1.419709 17 O 4.432850 3.608414 3.961380 3.851247 2.310936 18 H 4.769271 3.970400 4.123137 4.401285 2.675119 19 O 4.918537 4.503093 4.234409 5.419763 3.637272 20 O 5.429877 4.827160 4.671762 5.577260 3.716135 6 7 8 9 10 6 H 0.000000 7 C 2.142153 0.000000 8 H 2.485778 1.090999 0.000000 9 H 2.391516 1.088555 1.750082 0.000000 10 C 3.473582 1.528104 2.165540 2.145233 0.000000 11 H 3.599666 2.159845 2.966520 2.797308 1.090214 12 C 4.492135 2.559582 2.573180 3.307421 1.510361 13 H 4.364783 2.803833 2.629941 3.764298 2.130042 14 H 4.815644 2.812423 2.506730 3.366292 2.153098 15 H 5.428760 3.500716 3.644410 4.161854 2.159580 16 O 2.048730 2.440417 3.363580 2.744121 2.918738 17 O 2.501806 2.847139 3.833181 2.570506 3.437980 18 H 3.094648 2.722594 3.781537 2.350053 2.963933 19 O 4.407685 2.458291 3.118684 2.421486 1.466685 20 O 4.370210 2.874004 3.773222 2.500437 2.302544 11 12 13 14 15 11 H 0.000000 12 C 2.158917 0.000000 13 H 2.512270 1.089461 0.000000 14 H 3.063908 1.090089 1.765407 0.000000 15 H 2.482832 1.088596 1.768171 1.773351 0.000000 16 O 2.454026 4.224847 4.262066 4.905151 4.847615 17 O 3.189111 4.913474 5.199177 5.422287 5.520553 18 H 2.756312 4.474234 4.940097 4.969639 4.968465 19 O 2.035639 2.367472 3.323854 2.639536 2.603331 20 O 2.463504 3.549249 4.390324 3.890012 3.777430 16 17 18 19 20 16 O 0.000000 17 O 1.420874 0.000000 18 H 1.874951 0.970655 0.000000 19 O 3.709944 3.711972 2.930480 0.000000 20 O 3.386762 2.975158 2.045368 1.297057 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.726203 2.527068 0.405223 2 6 0 1.822300 1.691771 -0.287751 3 1 0 1.183519 1.883306 -1.151011 4 1 0 2.852489 1.643267 -0.634662 5 6 0 1.437228 0.398986 0.407509 6 1 0 2.115251 0.212170 1.244981 7 6 0 0.002417 0.391622 0.940756 8 1 0 -0.120978 1.226138 1.632590 9 1 0 -0.145119 -0.519964 1.517122 10 6 0 -1.049634 0.455792 -0.165667 11 1 0 -0.586755 0.259143 -1.132950 12 6 0 -1.859186 1.730493 -0.196484 13 1 0 -1.187314 2.572564 -0.359057 14 1 0 -2.373883 1.884047 0.752095 15 1 0 -2.594233 1.714003 -0.999277 16 8 0 1.636380 -0.613075 -0.568014 17 8 0 1.461332 -1.883135 0.044512 18 1 0 0.522536 -2.056572 -0.130853 19 8 0 -2.029782 -0.622620 0.000184 20 8 0 -1.506739 -1.800815 -0.143479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9447158 1.3976483 0.9045460 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 510.8582614521 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 = 510.8451250446 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r012.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.868662277 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.77035075D+02 **** Warning!!: The largest beta MO coefficient is 0.77037279D+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= 7.06D+01 1.42D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.81D+00 4.45D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.79D-01 1.05D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-02 1.10D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-04 1.32D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.60D-06 1.11D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-08 8.70D-06. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.60D-10 1.15D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-12 9.47D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.61D-14 9.90D-09. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-15 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 469 with 63 vectors. Isotropic polarizability for W= 0.000000 82.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38785 -19.33830 -19.31121 -19.29790 -10.36708 Alpha occ. eigenvalues -- -10.35179 -10.30283 -10.30177 -10.29188 -1.32405 Alpha occ. eigenvalues -- -1.23286 -1.02064 -1.00190 -0.89969 -0.85189 Alpha occ. eigenvalues -- -0.81393 -0.73285 -0.69161 -0.64373 -0.63502 Alpha occ. eigenvalues -- -0.60460 -0.59386 -0.56933 -0.55831 -0.53795 Alpha occ. eigenvalues -- -0.52825 -0.50699 -0.49785 -0.48518 -0.47107 Alpha occ. eigenvalues -- -0.45889 -0.44335 -0.43468 -0.38956 -0.38195 Alpha occ. eigenvalues -- -0.37539 -0.35557 Alpha virt. eigenvalues -- 0.02577 0.03352 0.03711 0.04366 0.05408 Alpha virt. eigenvalues -- 0.05426 0.05822 0.06182 0.06734 0.07866 Alpha virt. eigenvalues -- 0.08429 0.10195 0.10334 0.10821 0.11301 Alpha virt. eigenvalues -- 0.11461 0.11689 0.12076 0.12332 0.13105 Alpha virt. eigenvalues -- 0.13231 0.13629 0.14044 0.14444 0.14455 Alpha virt. eigenvalues -- 0.15389 0.15905 0.16357 0.16615 0.17797 Alpha virt. eigenvalues -- 0.18074 0.18823 0.19262 0.19848 0.20392 Alpha virt. eigenvalues -- 0.21224 0.21890 0.22122 0.22244 0.22725 Alpha virt. eigenvalues -- 0.23495 0.24084 0.24806 0.24943 0.25201 Alpha virt. eigenvalues -- 0.25900 0.26355 0.26671 0.27230 0.27618 Alpha virt. eigenvalues -- 0.28156 0.29041 0.29561 0.30112 0.30626 Alpha virt. eigenvalues -- 0.31340 0.31644 0.31754 0.32325 0.32664 Alpha virt. eigenvalues -- 0.32961 0.33744 0.33823 0.34275 0.35225 Alpha virt. eigenvalues -- 0.35990 0.36343 0.36676 0.37618 0.37839 Alpha virt. eigenvalues -- 0.38044 0.38660 0.39647 0.39776 0.40406 Alpha virt. eigenvalues -- 0.40500 0.40631 0.41426 0.42063 0.42813 Alpha virt. eigenvalues -- 0.43254 0.43637 0.44463 0.44727 0.45107 Alpha virt. eigenvalues -- 0.45337 0.46159 0.46582 0.47429 0.47764 Alpha virt. eigenvalues -- 0.48250 0.48836 0.49645 0.49728 0.50174 Alpha virt. eigenvalues -- 0.50807 0.51770 0.52602 0.53430 0.53681 Alpha virt. eigenvalues -- 0.53712 0.54002 0.54499 0.55506 0.55641 Alpha virt. eigenvalues -- 0.56313 0.56995 0.57801 0.58258 0.58884 Alpha virt. eigenvalues -- 0.58937 0.59624 0.59996 0.60732 0.61155 Alpha virt. eigenvalues -- 0.61777 0.62736 0.63477 0.63869 0.65213 Alpha virt. eigenvalues -- 0.65671 0.66356 0.67485 0.68043 0.68525 Alpha virt. eigenvalues -- 0.69576 0.70984 0.71407 0.72196 0.73118 Alpha virt. eigenvalues -- 0.73708 0.74680 0.75830 0.76332 0.76704 Alpha virt. eigenvalues -- 0.77489 0.78020 0.78384 0.79788 0.80162 Alpha virt. eigenvalues -- 0.80713 0.80911 0.81613 0.82524 0.83445 Alpha virt. eigenvalues -- 0.83751 0.84454 0.85019 0.85414 0.86415 Alpha virt. eigenvalues -- 0.87122 0.87364 0.88255 0.88764 0.89175 Alpha virt. eigenvalues -- 0.89339 0.90576 0.91227 0.91491 0.92436 Alpha virt. eigenvalues -- 0.92944 0.93577 0.94030 0.95639 0.96065 Alpha virt. eigenvalues -- 0.96243 0.96748 0.97705 0.98304 0.99271 Alpha virt. eigenvalues -- 0.99475 0.99895 1.00652 1.01273 1.01689 Alpha virt. eigenvalues -- 1.02006 1.02899 1.03890 1.04181 1.04810 Alpha virt. eigenvalues -- 1.05615 1.07102 1.07344 1.08178 1.08926 Alpha virt. eigenvalues -- 1.09862 1.10051 1.11155 1.12242 1.12772 Alpha virt. eigenvalues -- 1.13569 1.13852 1.14559 1.14936 1.15565 Alpha virt. eigenvalues -- 1.16096 1.17461 1.17722 1.18604 1.18779 Alpha virt. eigenvalues -- 1.19650 1.20232 1.21029 1.21562 1.23901 Alpha virt. eigenvalues -- 1.24281 1.24723 1.25325 1.25817 1.27314 Alpha virt. eigenvalues -- 1.28815 1.29782 1.30394 1.30777 1.32059 Alpha virt. eigenvalues -- 1.32879 1.33335 1.34252 1.34750 1.35543 Alpha virt. eigenvalues -- 1.36876 1.37218 1.38319 1.38844 1.39458 Alpha virt. eigenvalues -- 1.40011 1.41361 1.42684 1.43010 1.43949 Alpha virt. eigenvalues -- 1.44435 1.44543 1.45807 1.46778 1.47780 Alpha virt. eigenvalues -- 1.47992 1.48462 1.49362 1.49573 1.50539 Alpha virt. eigenvalues -- 1.51951 1.52897 1.54421 1.54731 1.55679 Alpha virt. eigenvalues -- 1.56342 1.56770 1.57370 1.57563 1.58380 Alpha virt. eigenvalues -- 1.59052 1.59598 1.60947 1.61360 1.61650 Alpha virt. eigenvalues -- 1.63388 1.63598 1.64941 1.65783 1.67155 Alpha virt. eigenvalues -- 1.67348 1.68038 1.69362 1.70467 1.70592 Alpha virt. eigenvalues -- 1.70847 1.71926 1.72489 1.73435 1.73977 Alpha virt. eigenvalues -- 1.75053 1.76084 1.76243 1.77036 1.78040 Alpha virt. eigenvalues -- 1.79749 1.80412 1.81058 1.81950 1.82274 Alpha virt. eigenvalues -- 1.82767 1.83624 1.84270 1.84757 1.85769 Alpha virt. eigenvalues -- 1.87404 1.88144 1.89645 1.90492 1.91084 Alpha virt. eigenvalues -- 1.91874 1.92377 1.93926 1.95276 1.95572 Alpha virt. eigenvalues -- 1.96469 1.97033 1.98754 1.99521 2.00921 Alpha virt. eigenvalues -- 2.01877 2.02199 2.03371 2.04862 2.06161 Alpha virt. eigenvalues -- 2.07118 2.08256 2.10044 2.10439 2.10973 Alpha virt. eigenvalues -- 2.11560 2.12707 2.14084 2.15136 2.15792 Alpha virt. eigenvalues -- 2.17318 2.18960 2.19249 2.20044 2.21177 Alpha virt. eigenvalues -- 2.22184 2.23662 2.24637 2.25302 2.25878 Alpha virt. eigenvalues -- 2.27558 2.28301 2.29835 2.31483 2.32458 Alpha virt. eigenvalues -- 2.33368 2.33855 2.34317 2.36592 2.37199 Alpha virt. eigenvalues -- 2.38361 2.41824 2.42517 2.43379 2.45148 Alpha virt. eigenvalues -- 2.46121 2.47824 2.49966 2.50923 2.51617 Alpha virt. eigenvalues -- 2.53312 2.54097 2.55491 2.56117 2.57994 Alpha virt. eigenvalues -- 2.60813 2.61386 2.64548 2.65058 2.66705 Alpha virt. eigenvalues -- 2.69720 2.70821 2.71855 2.73658 2.75147 Alpha virt. eigenvalues -- 2.76337 2.77498 2.78152 2.80649 2.82524 Alpha virt. eigenvalues -- 2.84866 2.86287 2.87453 2.89384 2.91701 Alpha virt. eigenvalues -- 2.93749 2.96336 2.98094 2.98855 3.01622 Alpha virt. eigenvalues -- 3.03084 3.05062 3.07739 3.09289 3.14006 Alpha virt. eigenvalues -- 3.15175 3.17351 3.19463 3.19948 3.20779 Alpha virt. eigenvalues -- 3.22514 3.25146 3.26672 3.27129 3.28471 Alpha virt. eigenvalues -- 3.29722 3.31077 3.32585 3.35755 3.36583 Alpha virt. eigenvalues -- 3.37226 3.40919 3.42052 3.42618 3.44280 Alpha virt. eigenvalues -- 3.44710 3.45618 3.47177 3.47886 3.49612 Alpha virt. eigenvalues -- 3.50883 3.51454 3.53357 3.54699 3.55824 Alpha virt. eigenvalues -- 3.57285 3.59158 3.60337 3.61327 3.62619 Alpha virt. eigenvalues -- 3.64416 3.65555 3.66017 3.66575 3.67038 Alpha virt. eigenvalues -- 3.68140 3.70180 3.71510 3.73381 3.74537 Alpha virt. eigenvalues -- 3.75192 3.77944 3.78394 3.79365 3.81402 Alpha virt. eigenvalues -- 3.82560 3.83652 3.85978 3.86491 3.87391 Alpha virt. eigenvalues -- 3.88848 3.91469 3.91855 3.93658 3.95090 Alpha virt. eigenvalues -- 3.96021 3.98235 4.00309 4.01007 4.01533 Alpha virt. eigenvalues -- 4.02858 4.03852 4.05474 4.06635 4.07925 Alpha virt. eigenvalues -- 4.09545 4.10142 4.10912 4.12583 4.13514 Alpha virt. eigenvalues -- 4.15330 4.16689 4.17607 4.18585 4.20261 Alpha virt. eigenvalues -- 4.21424 4.23456 4.24429 4.25370 4.26445 Alpha virt. eigenvalues -- 4.29405 4.31586 4.34250 4.35128 4.36978 Alpha virt. eigenvalues -- 4.38095 4.38775 4.39767 4.41793 4.43872 Alpha virt. eigenvalues -- 4.45549 4.46269 4.48598 4.50363 4.51175 Alpha virt. eigenvalues -- 4.52497 4.52561 4.54786 4.57201 4.58016 Alpha virt. eigenvalues -- 4.59895 4.60642 4.62510 4.64600 4.66725 Alpha virt. eigenvalues -- 4.66959 4.69103 4.69535 4.72183 4.72762 Alpha virt. eigenvalues -- 4.75558 4.77077 4.78814 4.80235 4.80619 Alpha virt. eigenvalues -- 4.84680 4.85371 4.86826 4.88124 4.90487 Alpha virt. eigenvalues -- 4.93724 4.94070 4.95614 4.95802 4.97933 Alpha virt. eigenvalues -- 4.98714 5.00192 5.01350 5.05107 5.06293 Alpha virt. eigenvalues -- 5.08463 5.09670 5.10555 5.12456 5.14584 Alpha virt. eigenvalues -- 5.15159 5.15539 5.18346 5.19472 5.20185 Alpha virt. eigenvalues -- 5.23447 5.24710 5.25285 5.26760 5.27760 Alpha virt. eigenvalues -- 5.29788 5.30302 5.32491 5.33986 5.35749 Alpha virt. eigenvalues -- 5.39957 5.41703 5.43033 5.44676 5.46925 Alpha virt. eigenvalues -- 5.49718 5.51815 5.54565 5.56489 5.58854 Alpha virt. eigenvalues -- 5.62336 5.66735 5.67450 5.68930 5.74136 Alpha virt. eigenvalues -- 5.76285 5.78601 5.84531 5.85769 5.89176 Alpha virt. eigenvalues -- 5.90702 5.92031 5.93327 5.96028 5.96676 Alpha virt. eigenvalues -- 6.00129 6.01690 6.07439 6.08664 6.09647 Alpha virt. eigenvalues -- 6.17363 6.22228 6.28942 6.30782 6.31450 Alpha virt. eigenvalues -- 6.36038 6.38659 6.42940 6.45212 6.47187 Alpha virt. eigenvalues -- 6.49439 6.50632 6.51923 6.54436 6.57670 Alpha virt. eigenvalues -- 6.58587 6.59547 6.61760 6.63144 6.64552 Alpha virt. eigenvalues -- 6.67531 6.69859 6.74532 6.76409 6.79813 Alpha virt. eigenvalues -- 6.82270 6.83760 6.88719 6.92020 6.94403 Alpha virt. eigenvalues -- 6.97653 7.00058 7.00782 7.04426 7.05638 Alpha virt. eigenvalues -- 7.07428 7.13001 7.15236 7.16678 7.18380 Alpha virt. eigenvalues -- 7.24817 7.27720 7.30395 7.34143 7.39181 Alpha virt. eigenvalues -- 7.43398 7.45071 7.49490 7.64628 7.78773 Alpha virt. eigenvalues -- 7.81572 7.84596 7.99725 8.27901 8.39522 Alpha virt. eigenvalues -- 8.43711 13.72795 15.05242 15.31606 15.71057 Alpha virt. eigenvalues -- 17.58392 17.69945 18.02881 18.66148 19.24217 Beta occ. eigenvalues -- -19.37829 -19.32210 -19.31114 -19.29791 -10.36744 Beta occ. eigenvalues -- -10.35178 -10.30259 -10.30177 -10.29188 -1.29526 Beta occ. eigenvalues -- -1.23276 -1.01840 -0.97817 -0.89005 -0.84481 Beta occ. eigenvalues -- -0.81346 -0.72793 -0.68819 -0.63078 -0.62724 Beta occ. eigenvalues -- -0.58807 -0.58201 -0.55641 -0.54639 -0.53072 Beta occ. eigenvalues -- -0.51490 -0.50522 -0.49183 -0.48333 -0.46990 Beta occ. eigenvalues -- -0.44579 -0.44076 -0.43063 -0.37683 -0.37292 Beta occ. eigenvalues -- -0.35473 Beta virt. eigenvalues -- -0.04875 0.02576 0.03366 0.03710 0.04395 Beta virt. eigenvalues -- 0.05408 0.05453 0.05878 0.06268 0.06761 Beta virt. eigenvalues -- 0.07893 0.08448 0.10206 0.10358 0.10854 Beta virt. eigenvalues -- 0.11322 0.11488 0.11770 0.12122 0.12341 Beta virt. eigenvalues -- 0.13170 0.13245 0.13676 0.14127 0.14487 Beta virt. eigenvalues -- 0.14682 0.15548 0.15945 0.16446 0.16640 Beta virt. eigenvalues -- 0.17868 0.18104 0.18975 0.19338 0.19908 Beta virt. eigenvalues -- 0.20557 0.21321 0.21957 0.22174 0.22666 Beta virt. eigenvalues -- 0.22760 0.23524 0.24120 0.24837 0.25153 Beta virt. eigenvalues -- 0.25842 0.25950 0.26405 0.26717 0.27370 Beta virt. eigenvalues -- 0.27772 0.28315 0.29110 0.29615 0.30170 Beta virt. eigenvalues -- 0.30691 0.31372 0.31672 0.31765 0.32367 Beta virt. eigenvalues -- 0.32704 0.33083 0.33799 0.33892 0.34324 Beta virt. eigenvalues -- 0.35232 0.36038 0.36389 0.36696 0.37626 Beta virt. eigenvalues -- 0.37855 0.38093 0.38714 0.39695 0.39794 Beta virt. eigenvalues -- 0.40424 0.40557 0.40682 0.41430 0.42076 Beta virt. eigenvalues -- 0.42836 0.43259 0.43657 0.44524 0.44770 Beta virt. eigenvalues -- 0.45106 0.45365 0.46175 0.46595 0.47456 Beta virt. eigenvalues -- 0.47795 0.48275 0.48890 0.49717 0.49749 Beta virt. eigenvalues -- 0.50186 0.50812 0.51849 0.52623 0.53458 Beta virt. eigenvalues -- 0.53686 0.53742 0.54013 0.54512 0.55506 Beta virt. eigenvalues -- 0.55649 0.56384 0.57000 0.57860 0.58304 Beta virt. eigenvalues -- 0.58902 0.58982 0.59638 0.60019 0.60756 Beta virt. eigenvalues -- 0.61187 0.61798 0.62765 0.63628 0.63959 Beta virt. eigenvalues -- 0.65242 0.65722 0.66379 0.67584 0.68053 Beta virt. eigenvalues -- 0.68542 0.69587 0.71024 0.71501 0.72216 Beta virt. eigenvalues -- 0.73169 0.73721 0.74790 0.75919 0.76629 Beta virt. eigenvalues -- 0.76966 0.77604 0.78108 0.78637 0.79845 Beta virt. eigenvalues -- 0.80230 0.80838 0.80953 0.81623 0.82597 Beta virt. eigenvalues -- 0.83469 0.83918 0.84565 0.85078 0.85460 Beta virt. eigenvalues -- 0.86454 0.87133 0.87442 0.88361 0.88840 Beta virt. eigenvalues -- 0.89226 0.89467 0.90604 0.91290 0.91611 Beta virt. eigenvalues -- 0.92467 0.93139 0.93671 0.94081 0.95654 Beta virt. eigenvalues -- 0.96102 0.96309 0.96835 0.97764 0.98341 Beta virt. eigenvalues -- 0.99311 0.99551 1.00021 1.00688 1.01299 Beta virt. eigenvalues -- 1.01735 1.02050 1.02916 1.04017 1.04328 Beta virt. eigenvalues -- 1.04891 1.05636 1.07155 1.07440 1.08270 Beta virt. eigenvalues -- 1.09009 1.09907 1.10107 1.11310 1.12277 Beta virt. eigenvalues -- 1.12852 1.13610 1.13902 1.14688 1.14976 Beta virt. eigenvalues -- 1.15625 1.16152 1.17495 1.17753 1.18664 Beta virt. eigenvalues -- 1.18819 1.19803 1.20250 1.21038 1.21606 Beta virt. eigenvalues -- 1.23917 1.24436 1.24784 1.25455 1.25837 Beta virt. eigenvalues -- 1.27328 1.28861 1.29878 1.30454 1.30821 Beta virt. eigenvalues -- 1.32142 1.32972 1.33344 1.34356 1.34811 Beta virt. eigenvalues -- 1.35567 1.36885 1.37298 1.38494 1.38911 Beta virt. eigenvalues -- 1.39541 1.40068 1.41369 1.42801 1.43062 Beta virt. eigenvalues -- 1.44022 1.44477 1.44657 1.45908 1.46865 Beta virt. eigenvalues -- 1.47939 1.48043 1.48506 1.49391 1.49706 Beta virt. eigenvalues -- 1.50715 1.51981 1.52938 1.54511 1.54853 Beta virt. eigenvalues -- 1.55735 1.56360 1.56830 1.57391 1.57637 Beta virt. eigenvalues -- 1.58427 1.59133 1.59675 1.60997 1.61463 Beta virt. eigenvalues -- 1.61684 1.63428 1.63642 1.65008 1.65895 Beta virt. eigenvalues -- 1.67183 1.67382 1.68079 1.69450 1.70543 Beta virt. eigenvalues -- 1.70654 1.70993 1.71984 1.72545 1.73561 Beta virt. eigenvalues -- 1.74022 1.75139 1.76145 1.76300 1.77084 Beta virt. eigenvalues -- 1.78088 1.79822 1.80515 1.81166 1.82041 Beta virt. eigenvalues -- 1.82366 1.82919 1.83686 1.84309 1.84782 Beta virt. eigenvalues -- 1.85878 1.87571 1.88232 1.89846 1.90589 Beta virt. eigenvalues -- 1.91142 1.92014 1.92564 1.94097 1.95367 Beta virt. eigenvalues -- 1.95655 1.96701 1.97075 1.98833 1.99798 Beta virt. eigenvalues -- 2.01411 2.01973 2.02356 2.03513 2.05007 Beta virt. eigenvalues -- 2.06313 2.07171 2.08616 2.10239 2.10665 Beta virt. eigenvalues -- 2.11145 2.11656 2.12836 2.14210 2.15668 Beta virt. eigenvalues -- 2.16096 2.17786 2.19156 2.19433 2.20439 Beta virt. eigenvalues -- 2.21533 2.22694 2.23893 2.24840 2.25511 Beta virt. eigenvalues -- 2.26347 2.27736 2.28507 2.30231 2.31794 Beta virt. eigenvalues -- 2.33132 2.33662 2.34177 2.34489 2.36776 Beta virt. eigenvalues -- 2.37394 2.38559 2.41931 2.42775 2.43562 Beta virt. eigenvalues -- 2.45388 2.46313 2.48097 2.50203 2.51305 Beta virt. eigenvalues -- 2.51903 2.53505 2.54436 2.55664 2.56303 Beta virt. eigenvalues -- 2.58155 2.61155 2.61601 2.64757 2.65253 Beta virt. eigenvalues -- 2.66930 2.69893 2.71061 2.72279 2.73970 Beta virt. eigenvalues -- 2.75345 2.76708 2.77639 2.78436 2.80756 Beta virt. eigenvalues -- 2.82814 2.85103 2.86580 2.87603 2.89727 Beta virt. eigenvalues -- 2.91964 2.93879 2.96406 2.98177 2.98926 Beta virt. eigenvalues -- 3.01955 3.03408 3.05197 3.08121 3.09462 Beta virt. eigenvalues -- 3.14097 3.15314 3.17453 3.19824 3.20370 Beta virt. eigenvalues -- 3.20895 3.22900 3.25275 3.27097 3.27434 Beta virt. eigenvalues -- 3.28728 3.30155 3.31142 3.32799 3.35875 Beta virt. eigenvalues -- 3.36940 3.37402 3.41129 3.42112 3.42722 Beta virt. eigenvalues -- 3.44411 3.44834 3.45784 3.47315 3.47974 Beta virt. eigenvalues -- 3.49666 3.50979 3.51562 3.53440 3.54759 Beta virt. eigenvalues -- 3.55883 3.57442 3.59236 3.60402 3.61379 Beta virt. eigenvalues -- 3.62724 3.64447 3.65575 3.66147 3.66599 Beta virt. eigenvalues -- 3.67094 3.68179 3.70204 3.71564 3.73445 Beta virt. eigenvalues -- 3.74586 3.75235 3.77977 3.78436 3.79441 Beta virt. eigenvalues -- 3.81456 3.82629 3.83712 3.86083 3.86549 Beta virt. eigenvalues -- 3.87480 3.88908 3.91521 3.91896 3.93759 Beta virt. eigenvalues -- 3.95139 3.96143 3.98285 4.00396 4.01066 Beta virt. eigenvalues -- 4.01636 4.02945 4.03943 4.05540 4.06689 Beta virt. eigenvalues -- 4.08047 4.09655 4.10247 4.10990 4.12690 Beta virt. eigenvalues -- 4.13566 4.15414 4.16796 4.17742 4.18727 Beta virt. eigenvalues -- 4.20349 4.21621 4.23829 4.24660 4.25459 Beta virt. eigenvalues -- 4.26582 4.29650 4.31686 4.34438 4.35606 Beta virt. eigenvalues -- 4.37109 4.38415 4.38964 4.40012 4.42144 Beta virt. eigenvalues -- 4.44100 4.45636 4.46372 4.48936 4.50922 Beta virt. eigenvalues -- 4.51239 4.52693 4.53317 4.55151 4.57388 Beta virt. eigenvalues -- 4.58122 4.59994 4.60707 4.62869 4.64908 Beta virt. eigenvalues -- 4.66770 4.67386 4.69225 4.69758 4.72757 Beta virt. eigenvalues -- 4.72920 4.75904 4.77177 4.79045 4.80471 Beta virt. eigenvalues -- 4.80772 4.84809 4.85831 4.87166 4.88311 Beta virt. eigenvalues -- 4.90744 4.93841 4.94141 4.95677 4.95870 Beta virt. eigenvalues -- 4.98057 4.98892 5.00301 5.01486 5.05146 Beta virt. eigenvalues -- 5.06393 5.08555 5.09831 5.10623 5.12620 Beta virt. eigenvalues -- 5.14678 5.15219 5.15614 5.18381 5.19557 Beta virt. eigenvalues -- 5.20324 5.23518 5.24765 5.25343 5.26822 Beta virt. eigenvalues -- 5.27798 5.29872 5.30373 5.32567 5.34046 Beta virt. eigenvalues -- 5.35782 5.40012 5.41743 5.43087 5.44747 Beta virt. eigenvalues -- 5.46986 5.49748 5.51894 5.54645 5.56649 Beta virt. eigenvalues -- 5.58889 5.62507 5.66820 5.67526 5.69037 Beta virt. eigenvalues -- 5.74391 5.76517 5.78759 5.84747 5.85950 Beta virt. eigenvalues -- 5.89664 5.90801 5.92417 5.93618 5.97040 Beta virt. eigenvalues -- 5.97968 6.00339 6.02269 6.07970 6.08832 Beta virt. eigenvalues -- 6.10083 6.17734 6.23587 6.29968 6.31799 Beta virt. eigenvalues -- 6.33519 6.36780 6.39525 6.45466 6.45580 Beta virt. eigenvalues -- 6.49332 6.49951 6.51071 6.53215 6.54662 Beta virt. eigenvalues -- 6.57926 6.58903 6.60121 6.62769 6.64251 Beta virt. eigenvalues -- 6.65936 6.68061 6.72426 6.74773 6.77564 Beta virt. eigenvalues -- 6.80213 6.82617 6.87213 6.91570 6.94411 Beta virt. eigenvalues -- 6.97362 6.98964 7.00782 7.01189 7.05780 Beta virt. eigenvalues -- 7.06703 7.07698 7.13181 7.16222 7.18588 Beta virt. eigenvalues -- 7.20260 7.25661 7.30496 7.31643 7.34284 Beta virt. eigenvalues -- 7.40487 7.44003 7.46163 7.51274 7.64689 Beta virt. eigenvalues -- 7.78946 7.81762 7.85352 8.00954 8.27927 Beta virt. eigenvalues -- 8.40390 8.43843 13.75593 15.06631 15.31714 Beta virt. eigenvalues -- 15.71102 17.58388 17.69953 18.02893 18.66141 Beta virt. eigenvalues -- 19.24234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374801 0.352065 -0.006484 -0.016231 0.028975 -0.005574 2 C 0.352065 6.120381 0.309582 0.537770 -0.304296 -0.165354 3 H -0.006484 0.309582 0.443889 -0.033408 0.009725 -0.005427 4 H -0.016231 0.537770 -0.033408 0.458314 -0.111555 -0.028519 5 C 0.028975 -0.304296 0.009725 -0.111555 5.713148 0.405702 6 H -0.005574 -0.165354 -0.005427 -0.028519 0.405702 0.622014 7 C -0.000018 0.131301 -0.041563 0.009960 -0.137744 -0.108946 8 H -0.037955 0.023122 0.016415 0.005822 -0.118538 -0.007138 9 H 0.013631 0.028241 -0.000302 -0.001368 -0.050820 -0.079036 10 C 0.006604 -0.085118 -0.000441 -0.003186 0.159549 0.056285 11 H 0.001806 -0.000925 -0.005044 -0.002111 0.035677 0.006536 12 C -0.002564 0.010790 -0.001737 0.003126 -0.034397 -0.001988 13 H 0.000542 0.006446 -0.002502 0.000821 0.002378 -0.000655 14 H -0.000173 -0.001568 -0.003017 0.000401 0.007193 0.000700 15 H -0.000647 -0.001052 -0.000459 0.000083 -0.006848 0.000296 16 O -0.003623 0.071049 0.021210 0.019856 -0.051035 -0.151303 17 O 0.001286 -0.013092 -0.002236 -0.002543 -0.032412 -0.018656 18 H 0.000530 0.005491 0.000157 -0.000631 -0.014222 0.006285 19 O -0.000635 0.004294 0.001010 -0.000061 -0.006592 -0.002917 20 O 0.000405 -0.003236 -0.000709 -0.000236 0.008855 0.001075 7 8 9 10 11 12 1 H -0.000018 -0.037955 0.013631 0.006604 0.001806 -0.002564 2 C 0.131301 0.023122 0.028241 -0.085118 -0.000925 0.010790 3 H -0.041563 0.016415 -0.000302 -0.000441 -0.005044 -0.001737 4 H 0.009960 0.005822 -0.001368 -0.003186 -0.002111 0.003126 5 C -0.137744 -0.118538 -0.050820 0.159549 0.035677 -0.034397 6 H -0.108946 -0.007138 -0.079036 0.056285 0.006536 -0.001988 7 C 6.144289 0.262912 0.572171 -0.312387 0.010675 0.014255 8 H 0.262912 0.927479 -0.285299 -0.159579 -0.011449 -0.009179 9 H 0.572171 -0.285299 0.971464 -0.170496 0.004516 -0.009727 10 C -0.312387 -0.159579 -0.170496 6.195175 0.283941 -0.348615 11 H 0.010675 -0.011449 0.004516 0.283941 0.546345 -0.136769 12 C 0.014255 -0.009179 -0.009727 -0.348615 -0.136769 6.325738 13 H -0.000918 -0.009405 0.013655 -0.019438 0.013528 0.340450 14 H -0.045370 -0.020965 -0.010684 0.009151 -0.012017 0.414360 15 H -0.000039 0.010531 -0.008065 -0.070371 -0.043279 0.505635 16 O 0.016367 0.009981 0.000697 0.013354 -0.043418 -0.008253 17 O -0.009931 0.014023 -0.002008 -0.003165 0.000993 -0.000087 18 H 0.010262 0.007242 -0.030946 0.019897 0.006658 0.001646 19 O 0.052778 0.023641 0.027982 -0.251365 -0.062947 0.051044 20 O 0.039350 0.022629 -0.066499 -0.096847 0.036828 -0.005498 13 14 15 16 17 18 1 H 0.000542 -0.000173 -0.000647 -0.003623 0.001286 0.000530 2 C 0.006446 -0.001568 -0.001052 0.071049 -0.013092 0.005491 3 H -0.002502 -0.003017 -0.000459 0.021210 -0.002236 0.000157 4 H 0.000821 0.000401 0.000083 0.019856 -0.002543 -0.000631 5 C 0.002378 0.007193 -0.006848 -0.051035 -0.032412 -0.014222 6 H -0.000655 0.000700 0.000296 -0.151303 -0.018656 0.006285 7 C -0.000918 -0.045370 -0.000039 0.016367 -0.009931 0.010262 8 H -0.009405 -0.020965 0.010531 0.009981 0.014023 0.007242 9 H 0.013655 -0.010684 -0.008065 0.000697 -0.002008 -0.030946 10 C -0.019438 0.009151 -0.070371 0.013354 -0.003165 0.019897 11 H 0.013528 -0.012017 -0.043279 -0.043418 0.000993 0.006658 12 C 0.340450 0.414360 0.505635 -0.008253 -0.000087 0.001646 13 H 0.377914 -0.024863 -0.030528 0.000868 -0.000210 -0.000680 14 H -0.024863 0.401791 0.020131 -0.001555 -0.000134 0.000156 15 H -0.030528 0.020131 0.422302 -0.000186 -0.000360 0.000121 16 O 0.000868 -0.001555 -0.000186 8.784643 -0.231930 0.029716 17 O -0.000210 -0.000134 -0.000360 -0.231930 8.640756 0.150359 18 H -0.000680 0.000156 0.000121 0.029716 0.150359 0.504171 19 O -0.002739 0.009511 0.034733 0.016581 0.001986 -0.007821 20 O -0.000577 -0.005795 -0.004843 0.001631 -0.027373 0.005563 19 20 1 H -0.000635 0.000405 2 C 0.004294 -0.003236 3 H 0.001010 -0.000709 4 H -0.000061 -0.000236 5 C -0.006592 0.008855 6 H -0.002917 0.001075 7 C 0.052778 0.039350 8 H 0.023641 0.022629 9 H 0.027982 -0.066499 10 C -0.251365 -0.096847 11 H -0.062947 0.036828 12 C 0.051044 -0.005498 13 H -0.002739 -0.000577 14 H 0.009511 -0.005795 15 H 0.034733 -0.004843 16 O 0.016581 0.001631 17 O 0.001986 -0.027373 18 H -0.007821 0.005563 19 O 8.721555 -0.311561 20 O -0.311561 8.782756 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000643 0.001698 0.000603 0.000421 -0.001228 0.000066 2 C 0.001698 0.003385 0.000239 0.001036 -0.002171 -0.002509 3 H 0.000603 0.000239 -0.000438 0.001060 -0.001652 -0.001284 4 H 0.000421 0.001036 0.001060 0.001153 -0.003784 -0.001542 5 C -0.001228 -0.002171 -0.001652 -0.003784 0.010133 0.010378 6 H 0.000066 -0.002509 -0.001284 -0.001542 0.010378 0.004751 7 C 0.000746 0.001540 0.001857 0.001154 -0.004504 -0.005876 8 H -0.000611 -0.010921 -0.003068 -0.000800 0.014782 0.007562 9 H 0.000316 0.006633 0.002339 0.000845 -0.019024 -0.011600 10 C -0.001411 0.002662 0.002066 0.000254 -0.011223 0.000417 11 H -0.000559 -0.000621 -0.000155 -0.000719 0.003343 0.001936 12 C 0.000493 0.000278 -0.000820 0.000247 0.001386 -0.000350 13 H 0.000048 -0.000046 0.000590 0.000104 -0.001336 -0.000306 14 H 0.000054 0.000534 0.000167 -0.000012 -0.000018 0.000039 15 H 0.000078 -0.000030 -0.000629 0.000029 0.000998 0.000023 16 O -0.000079 -0.001538 -0.000303 0.000460 0.001129 -0.000418 17 O 0.000024 0.000160 0.000036 0.000094 -0.000962 -0.000260 18 H -0.000008 -0.000313 -0.000097 -0.000020 0.001533 0.000510 19 O 0.000070 -0.000193 -0.000531 0.000015 0.000309 -0.000522 20 O -0.000028 -0.000515 0.000296 -0.000009 0.002299 0.000615 7 8 9 10 11 12 1 H 0.000746 -0.000611 0.000316 -0.001411 -0.000559 0.000493 2 C 0.001540 -0.010921 0.006633 0.002662 -0.000621 0.000278 3 H 0.001857 -0.003068 0.002339 0.002066 -0.000155 -0.000820 4 H 0.001154 -0.000800 0.000845 0.000254 -0.000719 0.000247 5 C -0.004504 0.014782 -0.019024 -0.011223 0.003343 0.001386 6 H -0.005876 0.007562 -0.011600 0.000417 0.001936 -0.000350 7 C 0.059253 -0.040725 0.002769 0.000930 -0.003557 -0.001558 8 H -0.040725 0.062951 -0.081006 0.058771 0.015033 -0.008074 9 H 0.002769 -0.081006 0.142253 -0.036109 -0.014199 0.003428 10 C 0.000930 0.058771 -0.036109 -0.025952 0.000160 -0.000857 11 H -0.003557 0.015033 -0.014199 0.000160 0.006533 -0.001669 12 C -0.001558 -0.008074 0.003428 -0.000857 -0.001669 0.009104 13 H 0.009147 -0.011352 0.005188 0.001040 -0.003199 -0.003895 14 H 0.000094 0.002409 -0.000270 -0.002200 0.000009 0.000525 15 H -0.004912 0.002285 -0.001955 -0.002552 0.002602 0.001777 16 O 0.000556 0.000480 -0.003848 0.001994 0.001113 -0.000467 17 O 0.000644 -0.000877 0.001586 0.000397 0.000052 -0.000031 18 H -0.000636 0.000742 -0.004428 0.002274 0.000878 -0.000050 19 O -0.012340 -0.019237 0.036078 -0.025939 -0.002414 0.007019 20 O 0.020760 0.005757 -0.036144 0.024305 -0.005917 -0.002301 13 14 15 16 17 18 1 H 0.000048 0.000054 0.000078 -0.000079 0.000024 -0.000008 2 C -0.000046 0.000534 -0.000030 -0.001538 0.000160 -0.000313 3 H 0.000590 0.000167 -0.000629 -0.000303 0.000036 -0.000097 4 H 0.000104 -0.000012 0.000029 0.000460 0.000094 -0.000020 5 C -0.001336 -0.000018 0.000998 0.001129 -0.000962 0.001533 6 H -0.000306 0.000039 0.000023 -0.000418 -0.000260 0.000510 7 C 0.009147 0.000094 -0.004912 0.000556 0.000644 -0.000636 8 H -0.011352 0.002409 0.002285 0.000480 -0.000877 0.000742 9 H 0.005188 -0.000270 -0.001955 -0.003848 0.001586 -0.004428 10 C 0.001040 -0.002200 -0.002552 0.001994 0.000397 0.002274 11 H -0.003199 0.000009 0.002602 0.001113 0.000052 0.000878 12 C -0.003895 0.000525 0.001777 -0.000467 -0.000031 -0.000050 13 H 0.007149 0.001946 -0.005013 -0.000402 0.000006 -0.000023 14 H 0.001946 -0.004363 -0.000091 0.000136 0.000018 0.000045 15 H -0.005013 -0.000091 0.004866 0.000085 -0.000012 -0.000028 16 O -0.000402 0.000136 0.000085 0.003345 -0.000612 0.000313 17 O 0.000006 0.000018 -0.000012 -0.000612 -0.000438 -0.000077 18 H -0.000023 0.000045 -0.000028 0.000313 -0.000077 -0.000281 19 O -0.000976 -0.000266 0.004079 -0.000257 0.000023 -0.000898 20 O 0.000296 0.000007 -0.000300 0.000269 -0.000673 -0.001229 19 20 1 H 0.000070 -0.000028 2 C -0.000193 -0.000515 3 H -0.000531 0.000296 4 H 0.000015 -0.000009 5 C 0.000309 0.002299 6 H -0.000522 0.000615 7 C -0.012340 0.020760 8 H -0.019237 0.005757 9 H 0.036078 -0.036144 10 C -0.025939 0.024305 11 H -0.002414 -0.005917 12 C 0.007019 -0.002301 13 H -0.000976 0.000296 14 H -0.000266 0.000007 15 H 0.004079 -0.000300 16 O -0.000257 0.000269 17 O 0.000023 -0.000673 18 H -0.000898 -0.001229 19 O 0.492818 -0.159848 20 O -0.159848 0.831284 Mulliken charges and spin densities: 1 2 1 H 0.293259 0.000051 2 C -1.025889 -0.000692 3 H 0.301341 0.000278 4 H 0.163695 -0.000014 5 C 0.497259 0.000388 6 H 0.476618 0.001630 7 C -0.607403 0.025342 8 H 0.335711 -0.005898 9 H 0.082896 -0.007150 10 C 0.777052 -0.010975 11 H 0.370456 -0.001349 12 C -1.108230 0.004184 13 H 0.335912 -0.001034 14 H 0.262749 -0.001239 15 H 0.172843 0.001299 16 O -0.494651 0.001953 17 O -0.465267 -0.000898 18 H 0.306046 -0.001793 19 O -0.298477 0.316993 20 O -0.375917 0.678923 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.267594 -0.000377 5 C 0.973876 0.002018 7 C -0.188796 0.012295 10 C 1.147508 -0.012324 12 C -0.336727 0.003211 16 O -0.494651 0.001953 17 O -0.159221 -0.002692 19 O -0.298477 0.316993 20 O -0.375917 0.678923 APT charges: 1 1 H 0.001327 2 C 0.004091 3 H -0.000889 4 H 0.006854 5 C 0.462446 6 H -0.056063 7 C -0.057447 8 H -0.002221 9 H 0.013282 10 C 0.393174 11 H -0.002147 12 C 0.013954 13 H 0.014762 14 H 0.005119 15 H 0.003890 16 O -0.343135 17 O -0.326314 18 H 0.310728 19 O -0.276130 20 O -0.165281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.011383 5 C 0.406383 7 C -0.046386 10 C 0.391027 12 C 0.037725 16 O -0.343135 17 O -0.015586 19 O -0.276130 20 O -0.165281 Electronic spatial extent (au): = 1313.6120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8005 Y= 3.9841 Z= 0.7758 Tot= 4.1371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5454 YY= -56.0754 ZZ= -53.6038 XY= 0.9504 XZ= 2.0781 YZ= -0.2974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1372 YY= 0.3328 ZZ= 2.8044 XY= 0.9504 XZ= 2.0781 YZ= -0.2974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6935 YYY= -9.2919 ZZZ= -1.4324 XYY= -3.1336 XXY= 13.6169 XXZ= 1.0097 XZZ= -3.5470 YZZ= -4.1594 YYZ= -0.3902 XYZ= -0.0930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -863.3831 YYYY= -635.2206 ZZZZ= -149.4922 XXXY= 3.5724 XXXZ= 5.7970 YYYX= 4.0350 YYYZ= 4.8604 ZZZX= 1.4566 ZZZY= 2.1498 XXYY= -269.5178 XXZZ= -164.2774 YYZZ= -128.7786 XXYZ= -2.1075 YYXZ= -1.0393 ZZXY= 1.0698 N-N= 5.108451250446D+02 E-N=-2.188354177870D+03 KE= 4.950254455634D+02 Exact polarizability: 84.069 0.364 93.684 0.331 -0.257 68.755 Approx polarizability: 84.207 -0.333 98.792 -0.545 -0.254 80.165 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01955 -0.00698 -0.00652 2 C(13) -0.00009 -0.10378 -0.03703 -0.03462 3 H(1) 0.00004 0.16001 0.05710 0.05337 4 H(1) 0.00000 0.00528 0.00188 0.00176 5 C(13) -0.00061 -0.68022 -0.24272 -0.22690 6 H(1) 0.00063 2.80287 1.00013 0.93494 7 C(13) 0.00273 3.07157 1.09601 1.02457 8 H(1) -0.00036 -1.60094 -0.57126 -0.53402 9 H(1) -0.00047 -2.10379 -0.75069 -0.70175 10 C(13) -0.01050 -11.80651 -4.21285 -3.93823 11 H(1) 0.00498 22.24046 7.93595 7.41862 12 C(13) -0.00063 -0.71100 -0.25370 -0.23716 13 H(1) -0.00044 -1.97638 -0.70522 -0.65925 14 H(1) -0.00015 -0.66159 -0.23607 -0.22068 15 H(1) -0.00010 -0.45058 -0.16078 -0.15030 16 O(17) 0.00031 -0.18640 -0.06651 -0.06217 17 O(17) -0.00109 0.66087 0.23581 0.22044 18 H(1) 0.00011 0.47127 0.16816 0.15720 19 O(17) 0.04179 -25.33273 -9.03935 -8.45009 20 O(17) 0.04172 -25.28859 -9.02360 -8.43536 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000324 0.000714 -0.001038 2 Atom 0.000999 0.000306 -0.001305 3 Atom 0.000454 0.000835 -0.001289 4 Atom 0.000925 -0.000079 -0.000845 5 Atom 0.005448 -0.001703 -0.003745 6 Atom 0.002183 -0.001164 -0.001019 7 Atom 0.008335 -0.008894 0.000559 8 Atom -0.001419 0.002071 -0.000653 9 Atom 0.002376 -0.003258 0.000882 10 Atom -0.000654 0.011096 -0.010441 11 Atom -0.000187 0.005421 -0.005234 12 Atom -0.005576 0.009820 -0.004244 13 Atom -0.002385 0.004631 -0.002246 14 Atom -0.003992 0.007438 -0.003446 15 Atom -0.003840 0.007195 -0.003355 16 Atom 0.015432 -0.008004 -0.007428 17 Atom 0.006878 -0.003462 -0.003416 18 Atom 0.021213 -0.010623 -0.010589 19 Atom -0.784669 -0.863553 1.648223 20 Atom -1.291695 -1.466763 2.758458 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001540 0.000173 0.000177 2 Atom 0.001990 -0.000072 -0.000250 3 Atom 0.002254 -0.000705 -0.000813 4 Atom 0.001207 -0.000252 -0.000165 5 Atom 0.002829 0.000666 0.000603 6 Atom 0.001608 0.001421 0.000486 7 Atom 0.002746 0.020894 0.000698 8 Atom 0.003021 0.002761 0.004420 9 Atom 0.006522 0.011502 0.006129 10 Atom 0.011461 0.000850 -0.001128 11 Atom 0.010291 -0.007631 -0.008785 12 Atom 0.000600 -0.000206 0.000412 13 Atom 0.001127 -0.000095 -0.000550 14 Atom -0.002022 -0.000416 0.002869 15 Atom -0.003093 0.000947 -0.003755 16 Atom 0.005304 0.003359 0.000534 17 Atom -0.004697 -0.004826 0.001538 18 Atom -0.005547 -0.001422 0.000216 19 Atom 0.024139 0.455844 -0.112531 20 Atom -0.017291 0.766851 -0.176242 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.567 -0.202 -0.189 -0.3548 0.2170 0.9094 1 H(1) Bbb -0.0010 -0.549 -0.196 -0.183 0.6628 -0.6276 0.4083 Bcc 0.0021 1.116 0.398 0.372 0.6594 0.7477 0.0789 Baa -0.0015 -0.200 -0.071 -0.067 -0.4673 0.6073 0.6426 2 C(13) Bbb -0.0012 -0.160 -0.057 -0.054 0.4467 -0.4650 0.7643 Bcc 0.0027 0.360 0.129 0.120 0.7629 0.6442 -0.0540 Baa -0.0016 -0.869 -0.310 -0.290 -0.6324 0.6928 0.3464 3 H(1) Bbb -0.0015 -0.820 -0.293 -0.274 0.4108 -0.0791 0.9083 Bcc 0.0032 1.689 0.603 0.563 0.6567 0.7167 -0.2346 Baa -0.0009 -0.472 -0.169 -0.158 -0.5410 0.7214 -0.4323 4 H(1) Bbb -0.0009 -0.469 -0.167 -0.156 -0.1555 0.4194 0.8944 Bcc 0.0018 0.941 0.336 0.314 0.8265 0.5511 -0.1147 Baa -0.0039 -0.525 -0.187 -0.175 0.0178 -0.2843 0.9586 5 C(13) Bbb -0.0026 -0.347 -0.124 -0.116 -0.3395 0.9000 0.2733 Bcc 0.0065 0.872 0.311 0.291 0.9404 0.3303 0.0805 Baa -0.0018 -0.977 -0.348 -0.326 -0.4322 0.8704 0.2356 6 H(1) Bbb -0.0015 -0.808 -0.288 -0.270 -0.2008 -0.3477 0.9159 Bcc 0.0033 1.785 0.637 0.595 0.8791 0.3485 0.3251 Baa -0.0170 -2.280 -0.814 -0.761 -0.6387 0.1516 0.7544 7 C(13) Bbb -0.0089 -1.194 -0.426 -0.398 0.0410 0.9857 -0.1633 Bcc 0.0259 3.474 1.240 1.159 0.7683 0.0734 0.6358 Baa -0.0041 -2.193 -0.783 -0.732 -0.4078 -0.3908 0.8252 8 H(1) Bbb -0.0031 -1.675 -0.598 -0.559 0.8078 -0.5757 0.1265 Bcc 0.0072 3.868 1.380 1.290 0.4256 0.7182 0.5505 Baa -0.0099 -5.281 -1.884 -1.762 -0.6827 -0.0040 0.7307 9 H(1) Bbb -0.0072 -3.838 -1.370 -1.280 -0.2967 0.9154 -0.2722 Bcc 0.0171 9.119 3.254 3.042 0.6678 0.4026 0.6261 Baa -0.0110 -1.472 -0.525 -0.491 -0.3057 0.2063 0.9295 10 C(13) Bbb -0.0071 -0.958 -0.342 -0.319 0.7972 -0.4783 0.3684 Bcc 0.0181 2.430 0.867 0.811 0.5206 0.8536 -0.0182 Baa -0.0110 -5.856 -2.090 -1.954 0.4303 0.2013 0.8799 11 H(1) Bbb -0.0079 -4.217 -1.505 -1.407 0.7110 -0.6762 -0.1930 Bcc 0.0189 10.074 3.595 3.360 0.5562 0.7086 -0.4342 Baa -0.0056 -0.756 -0.270 -0.252 0.9864 -0.0425 0.1586 12 C(13) Bbb -0.0042 -0.566 -0.202 -0.189 -0.1596 -0.0221 0.9869 Bcc 0.0099 1.322 0.472 0.441 0.0384 0.9989 0.0286 Baa -0.0026 -1.367 -0.488 -0.456 0.9878 -0.1524 0.0311 13 H(1) Bbb -0.0023 -1.222 -0.436 -0.407 -0.0187 0.0822 0.9964 Bcc 0.0049 2.589 0.924 0.863 0.1544 0.9849 -0.0784 Baa -0.0044 -2.328 -0.831 -0.777 0.9199 0.2341 -0.3145 14 H(1) Bbb -0.0041 -2.201 -0.785 -0.734 0.3565 -0.1658 0.9195 Bcc 0.0085 4.529 1.616 1.511 -0.1631 0.9580 0.2360 Baa -0.0047 -2.484 -0.887 -0.829 0.9089 0.3214 0.2657 15 H(1) Bbb -0.0045 -2.423 -0.864 -0.808 -0.3405 0.2039 0.9179 Bcc 0.0092 4.907 1.751 1.637 -0.2408 0.9247 -0.2948 Baa -0.0092 0.664 0.237 0.221 -0.2270 0.9635 0.1419 16 O(17) Bbb -0.0079 0.570 0.203 0.190 -0.1029 -0.1686 0.9803 Bcc 0.0170 -1.234 -0.440 -0.411 0.9684 0.2080 0.1374 Baa -0.0056 0.402 0.143 0.134 0.4762 0.5927 0.6496 17 O(17) Bbb -0.0050 0.360 0.128 0.120 0.0140 0.7335 -0.6795 Bcc 0.0105 -0.762 -0.272 -0.254 0.8792 -0.3327 -0.3410 Baa -0.0116 -6.169 -2.201 -2.058 0.1679 0.9854 0.0269 18 H(1) Bbb -0.0107 -5.683 -2.028 -1.896 0.0387 -0.0339 0.9987 Bcc 0.0222 11.853 4.229 3.954 0.9850 -0.1667 -0.0438 Baa -0.9114 65.946 23.531 21.997 -0.6882 0.7091 0.1537 19 O(17) Bbb -0.8238 59.610 21.270 19.884 0.7035 0.7039 -0.0977 Bcc 1.7352 -125.557 -44.802 -41.881 0.1775 -0.0409 0.9833 Baa -1.4785 106.986 38.175 35.687 -0.2896 0.9527 0.0920 20 O(17) Bbb -1.4274 103.284 36.854 34.452 0.9401 0.3012 -0.1595 Bcc 2.9059 -210.270 -75.029 -70.138 0.1797 -0.0403 0.9829 --------------------------------------------------------------------------------- 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 --- -7.0796 -0.0008 0.0008 0.0010 2.3222 7.1028 Low frequencies --- 70.9461 110.2194 128.0802 Diagonal vibrational polarizability: 16.4144057 13.9178162 9.1445392 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 -- 70.9323 110.2119 128.0798 Red. masses -- 4.6780 3.8163 7.2457 Frc consts -- 0.0139 0.0273 0.0700 IR Inten -- 0.9037 2.6942 0.7905 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.02 0.24 -0.39 0.07 -0.21 -0.04 -0.09 0.11 2 6 0.00 0.08 0.18 -0.19 0.02 -0.12 -0.01 -0.05 0.07 3 1 0.05 0.12 0.15 -0.16 -0.18 -0.18 0.04 0.01 0.04 4 1 0.03 0.15 0.24 -0.16 0.17 -0.04 0.01 -0.04 0.12 5 6 0.00 0.00 0.04 -0.01 0.02 -0.02 -0.06 -0.08 -0.02 6 1 -0.01 -0.07 0.04 0.02 0.17 -0.01 -0.10 -0.14 -0.01 7 6 -0.01 -0.08 0.01 0.00 -0.14 0.00 -0.08 -0.06 -0.08 8 1 -0.08 -0.11 0.04 -0.03 -0.26 0.13 -0.06 -0.12 -0.01 9 1 0.02 -0.11 -0.04 0.07 -0.24 -0.14 -0.15 -0.10 -0.17 10 6 0.03 -0.10 -0.03 0.00 -0.03 0.02 -0.05 0.11 -0.10 11 1 0.05 -0.27 0.01 -0.03 -0.05 0.01 -0.03 0.29 -0.12 12 6 0.16 -0.02 -0.23 0.14 0.06 0.07 -0.09 0.09 0.12 13 1 0.25 -0.11 -0.29 0.23 0.00 0.12 -0.12 0.14 0.24 14 1 0.11 0.14 -0.28 0.15 0.07 0.07 -0.08 -0.08 0.15 15 1 0.21 -0.05 -0.28 0.14 0.19 0.06 -0.11 0.20 0.13 16 8 0.04 0.10 -0.06 0.12 -0.02 0.04 -0.04 -0.05 -0.05 17 8 0.03 0.04 -0.20 0.19 0.00 0.10 0.24 -0.07 -0.03 18 1 0.01 0.07 -0.15 0.24 -0.12 0.00 0.20 -0.13 0.24 19 8 -0.07 0.01 0.08 -0.09 0.06 0.00 -0.06 0.07 -0.34 20 8 -0.16 -0.05 0.22 -0.17 0.03 -0.09 0.11 0.06 0.38 4 5 6 A A A Frequencies -- 184.8082 209.6729 231.2970 Red. masses -- 3.8818 4.4299 1.1730 Frc consts -- 0.0781 0.1147 0.0370 IR Inten -- 1.5263 6.0823 1.3988 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.06 0.11 -0.13 0.10 -0.14 0.46 -0.05 0.14 2 6 0.21 -0.03 0.07 0.09 0.04 -0.04 0.03 0.02 -0.01 3 1 0.27 0.10 0.05 0.23 -0.11 -0.18 -0.23 0.28 0.24 4 1 0.22 -0.16 0.12 0.16 0.12 0.17 -0.10 -0.16 -0.37 5 6 0.02 -0.02 -0.02 0.08 0.06 0.00 0.02 0.02 -0.02 6 1 -0.08 -0.09 0.04 -0.02 0.17 0.11 0.02 0.02 -0.02 7 6 -0.02 0.06 -0.10 0.04 -0.04 -0.12 0.01 -0.01 -0.01 8 1 0.01 0.10 -0.13 -0.02 -0.09 -0.08 0.00 -0.01 -0.01 9 1 -0.05 0.10 -0.04 0.08 -0.07 -0.16 0.04 -0.01 -0.01 10 6 -0.11 0.02 -0.03 -0.01 -0.03 -0.08 0.01 -0.02 -0.01 11 1 -0.20 -0.02 -0.07 -0.08 0.06 -0.13 0.02 -0.02 -0.01 12 6 -0.18 -0.02 -0.01 -0.07 -0.05 0.14 0.00 -0.03 0.01 13 1 -0.27 0.00 -0.24 -0.13 -0.01 0.11 0.03 0.03 0.39 14 1 0.00 0.05 0.08 0.09 -0.17 0.24 -0.26 -0.25 -0.09 15 1 -0.35 -0.17 0.15 -0.20 -0.01 0.26 0.22 0.13 -0.19 16 8 0.07 -0.01 -0.02 0.29 0.02 0.08 0.01 0.01 -0.01 17 8 0.22 -0.01 0.02 -0.22 0.05 -0.01 0.00 0.03 0.04 18 1 0.25 -0.14 -0.02 -0.23 0.30 -0.22 0.01 0.01 0.02 19 8 -0.09 0.02 0.14 -0.05 -0.02 -0.09 -0.02 0.00 -0.02 20 8 -0.14 0.02 -0.08 -0.10 -0.06 0.10 -0.06 -0.03 0.01 7 8 9 A A A Frequencies -- 244.6665 269.1235 320.8046 Red. masses -- 1.0847 3.9084 3.6917 Frc consts -- 0.0383 0.1668 0.2239 IR Inten -- 0.0429 8.3167 4.0240 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.05 -0.14 -0.11 0.06 0.00 0.20 0.11 -0.39 2 6 0.04 -0.02 -0.02 0.16 0.07 0.03 0.07 -0.10 -0.14 3 1 0.25 -0.21 -0.22 0.44 0.04 -0.19 0.06 -0.30 -0.18 4 1 0.14 0.08 0.29 0.28 0.12 0.38 0.04 -0.33 -0.19 5 6 0.00 0.00 0.00 0.00 0.05 -0.09 0.01 0.06 0.14 6 1 -0.01 -0.01 0.01 0.04 -0.08 -0.15 0.06 0.10 0.10 7 6 -0.01 0.02 0.00 0.03 -0.02 -0.02 0.00 0.08 0.18 8 1 0.00 0.03 -0.01 -0.04 -0.05 0.00 -0.03 0.12 0.12 9 1 -0.01 0.03 0.02 0.13 -0.05 -0.04 0.02 0.10 0.23 10 6 -0.01 0.01 0.01 0.04 -0.07 -0.01 0.07 -0.01 0.10 11 1 0.00 -0.01 0.01 0.04 -0.04 -0.02 0.20 0.04 0.15 12 6 -0.03 -0.01 -0.01 0.12 -0.03 0.09 -0.02 -0.08 0.01 13 1 0.01 0.05 0.45 0.18 -0.09 0.00 -0.13 -0.03 -0.16 14 1 -0.39 -0.25 -0.16 0.28 0.01 0.17 0.03 -0.01 0.03 15 1 0.27 0.17 -0.28 0.00 0.05 0.20 -0.08 -0.27 0.07 16 8 -0.01 0.00 0.00 -0.22 0.04 -0.11 -0.05 0.10 0.09 17 8 0.02 -0.01 -0.03 0.00 0.13 0.17 0.07 0.00 -0.13 18 1 0.01 -0.01 -0.02 0.02 -0.04 0.24 0.05 -0.01 -0.03 19 8 0.00 0.00 0.04 -0.02 -0.06 -0.09 -0.01 0.02 -0.16 20 8 0.00 0.01 0.00 -0.09 -0.11 -0.01 -0.13 -0.05 0.01 10 11 12 A A A Frequencies -- 336.7131 393.9114 455.7205 Red. masses -- 2.7537 1.9746 3.3816 Frc consts -- 0.1839 0.1805 0.4138 IR Inten -- 2.2730 2.7814 7.7097 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.04 0.17 -0.14 -0.02 0.08 -0.06 -0.05 0.11 2 6 -0.09 0.07 0.07 -0.07 0.02 0.04 0.02 0.04 0.01 3 1 -0.11 0.03 0.08 -0.11 0.01 0.07 0.04 0.11 0.01 4 1 -0.07 0.37 0.11 -0.08 0.14 0.01 0.04 0.16 0.05 5 6 0.10 -0.05 -0.04 0.00 -0.02 0.01 0.06 -0.04 -0.10 6 1 0.17 -0.08 -0.10 -0.03 -0.01 0.03 0.09 -0.04 -0.12 7 6 0.13 0.02 0.03 -0.01 0.19 -0.04 0.05 0.05 0.13 8 1 0.19 0.06 0.00 0.05 0.47 -0.37 0.27 0.19 0.00 9 1 0.06 0.05 0.07 -0.15 0.43 0.31 0.07 0.16 0.32 10 6 0.13 0.04 0.01 0.01 -0.02 -0.07 -0.12 0.01 0.23 11 1 0.16 0.07 0.02 -0.01 -0.03 -0.08 -0.05 0.07 0.25 12 6 -0.11 -0.12 -0.04 0.08 0.02 0.07 -0.03 0.09 -0.05 13 1 -0.37 0.08 -0.09 0.16 -0.03 0.15 0.13 -0.05 -0.14 14 1 -0.17 -0.23 -0.05 0.18 -0.05 0.14 -0.19 0.42 -0.19 15 1 -0.12 -0.40 -0.02 0.01 0.22 0.13 0.14 0.02 -0.20 16 8 -0.02 -0.07 -0.06 0.01 -0.03 0.02 0.12 -0.06 -0.08 17 8 -0.01 -0.03 0.05 0.03 -0.06 -0.04 -0.01 0.00 0.02 18 1 -0.01 -0.04 0.09 0.00 -0.02 0.05 -0.07 0.16 0.18 19 8 0.07 0.11 -0.05 0.02 -0.04 -0.01 -0.15 -0.10 -0.12 20 8 -0.12 0.03 0.01 -0.06 -0.08 -0.01 0.02 -0.04 -0.01 13 14 15 A A A Frequencies -- 508.8745 542.1973 559.5016 Red. masses -- 3.6551 2.1891 1.5212 Frc consts -- 0.5577 0.3792 0.2806 IR Inten -- 4.5772 36.8715 67.9400 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.15 0.07 -0.04 -0.05 -0.01 0.02 -0.01 0.04 2 6 0.07 0.24 -0.05 -0.03 -0.06 0.02 0.01 0.02 -0.01 3 1 0.13 0.40 -0.05 -0.06 -0.11 0.03 0.07 0.11 -0.03 4 1 0.10 0.26 0.03 -0.04 -0.04 -0.02 0.03 -0.01 0.06 5 6 0.00 0.17 -0.03 0.00 -0.04 0.01 -0.06 0.01 -0.04 6 1 0.02 0.31 -0.01 0.01 -0.08 0.00 -0.05 0.03 -0.04 7 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.03 0.02 0.04 8 1 -0.12 -0.20 0.25 0.07 -0.06 0.09 0.01 0.14 -0.09 9 1 0.21 -0.18 -0.27 -0.04 -0.06 -0.12 0.01 0.09 0.15 10 6 0.00 0.04 0.02 0.02 0.11 0.00 0.00 -0.07 0.03 11 1 0.01 0.07 0.03 0.02 0.20 -0.01 0.04 -0.09 0.06 12 6 -0.02 0.06 -0.01 -0.05 0.15 -0.02 0.04 -0.09 0.02 13 1 0.01 0.04 -0.03 -0.03 0.13 -0.05 0.03 -0.09 0.02 14 1 -0.04 0.12 -0.03 -0.08 0.21 -0.05 0.05 -0.11 0.02 15 1 0.01 0.05 -0.03 -0.02 0.12 -0.06 0.03 -0.10 0.03 16 8 -0.08 -0.09 0.12 0.00 0.02 -0.03 0.02 -0.02 -0.02 17 8 0.00 -0.25 -0.06 -0.01 0.06 0.05 -0.02 0.00 0.04 18 1 0.03 -0.29 -0.17 0.22 -0.33 -0.74 0.22 -0.37 -0.80 19 8 0.02 -0.04 -0.01 0.10 -0.06 0.01 -0.04 0.04 -0.03 20 8 -0.02 -0.06 0.00 -0.06 -0.15 0.03 0.04 0.08 0.02 16 17 18 A A A Frequencies -- 636.7549 830.3595 845.0759 Red. masses -- 3.3226 2.6211 2.6601 Frc consts -- 0.7937 1.0648 1.1193 IR Inten -- 15.2212 2.2358 3.8069 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.06 -0.09 0.05 0.26 -0.21 -0.03 -0.19 0.14 2 6 0.01 -0.01 0.02 0.06 0.11 -0.03 -0.04 -0.08 0.02 3 1 -0.28 -0.36 0.16 -0.03 -0.10 -0.02 0.04 0.09 0.00 4 1 -0.07 0.30 -0.26 0.02 0.13 -0.16 0.00 -0.11 0.13 5 6 0.26 -0.01 0.14 0.08 -0.02 0.07 -0.06 0.02 -0.05 6 1 0.28 -0.12 0.10 0.18 -0.20 -0.06 -0.06 0.08 -0.04 7 6 0.16 0.02 -0.08 -0.14 -0.04 0.20 0.04 0.12 0.00 8 1 0.03 -0.01 -0.07 -0.25 0.01 0.13 0.06 -0.11 0.27 9 1 0.16 0.01 -0.10 -0.29 -0.02 0.19 0.10 -0.08 -0.30 10 6 -0.07 -0.04 -0.06 0.03 0.01 -0.12 0.16 0.14 -0.01 11 1 -0.22 -0.11 -0.11 0.17 -0.21 -0.01 0.13 -0.20 0.06 12 6 -0.02 0.01 -0.02 -0.02 0.07 -0.05 0.09 0.02 -0.02 13 1 0.03 -0.02 0.03 -0.17 0.22 0.12 -0.34 0.37 0.06 14 1 -0.01 0.01 -0.01 0.17 -0.29 0.12 0.09 -0.40 0.05 15 1 -0.03 0.11 -0.01 -0.24 0.21 0.15 -0.05 -0.24 0.11 16 8 -0.13 0.04 0.06 0.05 -0.05 -0.13 0.02 0.00 0.01 17 8 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 0.01 -0.01 18 1 0.10 -0.21 -0.31 0.00 0.00 -0.02 0.00 0.03 0.01 19 8 -0.17 -0.05 -0.02 -0.04 -0.02 0.03 -0.19 -0.11 0.03 20 8 0.06 0.05 0.00 0.01 -0.01 0.00 0.04 -0.01 -0.01 19 20 21 A A A Frequencies -- 873.1978 916.2035 945.9499 Red. masses -- 1.9204 1.7163 2.2529 Frc consts -- 0.8627 0.8488 1.1877 IR Inten -- 1.4979 3.6978 5.6525 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.07 -0.09 0.14 0.41 -0.33 -0.19 -0.24 0.19 2 6 0.03 -0.02 0.04 0.00 0.10 0.04 0.09 0.03 -0.11 3 1 -0.19 -0.29 0.13 0.00 -0.22 -0.04 -0.10 0.20 0.06 4 1 -0.05 0.15 -0.19 -0.06 -0.18 -0.09 0.09 0.58 -0.19 5 6 0.03 0.04 0.02 -0.04 0.01 0.07 0.06 -0.13 -0.04 6 1 -0.11 -0.23 0.07 -0.14 -0.15 0.11 -0.02 -0.11 0.04 7 6 -0.10 0.18 -0.04 -0.01 -0.07 -0.11 -0.15 -0.04 -0.03 8 1 -0.27 -0.20 0.38 0.08 0.10 -0.30 -0.14 0.02 -0.10 9 1 0.04 -0.13 -0.47 -0.16 0.09 0.10 -0.36 0.02 0.02 10 6 -0.04 0.03 0.07 0.06 0.07 0.05 0.03 0.07 0.04 11 1 0.02 0.06 0.08 -0.08 0.15 -0.03 0.01 0.13 0.02 12 6 0.03 -0.11 0.02 0.06 0.00 0.05 0.06 -0.02 0.04 13 1 0.21 -0.25 -0.01 -0.13 0.12 -0.12 -0.07 0.05 -0.07 14 1 0.04 0.06 0.00 -0.18 0.08 -0.10 -0.09 0.02 -0.05 15 1 0.10 -0.04 -0.04 0.21 -0.41 -0.08 0.16 -0.30 -0.04 16 8 0.04 -0.03 -0.09 0.00 0.00 -0.06 -0.03 -0.01 0.11 17 8 0.00 -0.02 0.02 -0.01 -0.04 0.03 0.01 0.08 -0.04 18 1 -0.01 0.01 0.03 0.00 -0.03 0.00 0.02 0.02 -0.03 19 8 0.03 0.01 -0.01 -0.04 -0.03 0.01 -0.01 -0.01 0.01 20 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 1030.2179 1032.3241 1054.3855 Red. masses -- 3.0896 1.8001 2.2213 Frc consts -- 1.9320 1.1302 1.4550 IR Inten -- 1.2359 11.4776 1.1281 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.36 0.24 0.10 -0.12 0.12 -0.02 0.11 -0.09 2 6 0.03 -0.12 -0.02 -0.06 -0.02 -0.03 0.04 0.06 -0.03 3 1 -0.13 -0.03 0.13 0.17 0.25 -0.13 -0.03 -0.02 0.00 4 1 0.04 0.21 -0.02 0.02 -0.19 0.22 0.00 0.14 -0.15 5 6 0.04 0.08 -0.03 0.07 -0.01 0.03 -0.07 -0.14 -0.04 6 1 0.04 0.13 -0.02 0.34 0.20 -0.14 -0.24 -0.28 0.07 7 6 -0.08 -0.02 -0.03 -0.01 0.00 0.06 0.04 -0.01 -0.02 8 1 -0.39 0.05 -0.18 -0.05 0.00 0.05 0.57 -0.04 0.12 9 1 0.18 0.02 0.11 -0.30 0.00 -0.01 -0.13 -0.02 -0.09 10 6 0.01 -0.10 0.04 0.01 0.13 -0.09 -0.01 0.06 0.04 11 1 0.01 -0.12 0.04 -0.14 0.35 -0.20 0.12 -0.08 0.13 12 6 0.03 0.10 0.03 0.00 -0.11 0.04 -0.02 -0.05 -0.07 13 1 -0.27 0.31 -0.06 0.26 -0.32 -0.07 0.14 -0.14 0.15 14 1 -0.17 0.01 -0.06 -0.01 0.18 -0.03 0.26 -0.18 0.10 15 1 0.04 -0.24 0.02 0.16 -0.02 -0.11 -0.17 0.30 0.07 16 8 0.02 0.22 -0.09 0.01 0.07 -0.04 0.00 0.18 0.02 17 8 -0.02 -0.18 0.09 -0.01 -0.06 0.04 -0.01 -0.10 0.05 18 1 -0.05 0.03 0.01 -0.02 0.02 -0.02 -0.03 0.04 0.00 19 8 0.03 0.02 -0.01 -0.04 -0.03 0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1131.1806 1162.9909 1172.9449 Red. masses -- 1.9224 2.0986 2.2749 Frc consts -- 1.4493 1.6723 1.8440 IR Inten -- 8.4971 26.4185 5.2216 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.03 0.02 -0.13 -0.12 0.07 0.03 -0.02 0.02 2 6 -0.09 0.03 -0.02 0.04 -0.07 0.03 -0.02 0.03 -0.05 3 1 0.21 0.21 -0.19 -0.14 -0.16 0.15 0.07 0.19 -0.07 4 1 -0.01 -0.32 0.26 0.01 0.13 -0.08 0.02 0.02 0.05 5 6 0.13 -0.05 0.04 0.02 0.15 0.00 -0.03 -0.06 0.05 6 1 0.26 0.12 -0.01 -0.06 0.36 0.10 -0.11 -0.22 0.07 7 6 -0.06 0.03 -0.12 -0.04 -0.12 -0.06 0.01 0.04 -0.04 8 1 -0.09 -0.05 -0.04 -0.03 0.10 -0.31 -0.26 -0.02 -0.03 9 1 -0.37 0.02 -0.21 -0.08 0.07 0.21 -0.01 -0.02 -0.14 10 6 -0.03 -0.03 0.15 0.09 0.12 0.09 0.23 -0.10 -0.01 11 1 0.13 -0.26 0.28 0.27 0.07 0.19 0.32 -0.29 0.07 12 6 0.01 0.02 -0.05 -0.06 -0.06 -0.07 -0.15 0.04 0.07 13 1 -0.07 0.12 0.13 0.20 -0.21 0.16 0.14 -0.20 -0.08 14 1 0.12 -0.20 0.05 0.27 -0.04 0.11 -0.16 0.55 -0.02 15 1 -0.15 0.06 0.11 -0.15 0.36 0.01 0.06 0.29 -0.12 16 8 -0.02 0.00 -0.01 -0.01 -0.04 -0.03 0.01 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 18 1 0.01 -0.02 -0.02 0.01 -0.05 0.01 0.00 0.00 0.01 19 8 0.03 0.02 -0.02 -0.02 -0.03 0.01 -0.05 -0.04 0.00 20 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.05 0.00 28 29 30 A A A Frequencies -- 1204.8098 1263.9019 1289.4022 Red. masses -- 2.5166 1.1576 11.3044 Frc consts -- 2.1523 1.0895 11.0733 IR Inten -- 20.9568 0.4842 7.7814 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.29 0.20 -0.05 0.00 -0.01 0.02 0.00 0.01 2 6 0.01 -0.02 -0.15 0.03 -0.02 0.03 0.00 0.00 0.00 3 1 0.00 0.49 -0.02 -0.07 -0.11 0.08 0.00 0.00 0.00 4 1 0.12 0.31 0.14 0.00 0.05 -0.06 0.01 0.02 0.01 5 6 -0.07 0.02 0.27 0.00 0.04 -0.01 0.01 0.00 0.02 6 1 -0.28 0.00 0.43 0.06 0.41 0.03 0.02 0.15 0.05 7 6 0.08 0.00 -0.03 -0.03 0.01 0.00 -0.04 0.00 0.02 8 1 0.25 -0.03 0.05 0.56 -0.04 0.17 0.32 0.00 0.10 9 1 0.04 0.03 0.01 -0.46 -0.01 -0.13 0.10 -0.01 0.04 10 6 -0.06 0.00 0.00 -0.01 -0.04 -0.05 -0.08 0.03 -0.02 11 1 -0.08 0.03 -0.01 0.14 -0.33 0.07 -0.24 -0.20 -0.05 12 6 0.03 0.00 -0.02 -0.01 0.02 0.06 0.06 0.03 0.00 13 1 -0.03 0.05 0.02 -0.02 0.00 -0.10 -0.12 0.16 -0.02 14 1 0.02 -0.10 0.00 -0.14 0.14 -0.04 -0.05 -0.07 -0.04 15 1 -0.02 -0.05 0.03 0.10 -0.09 -0.05 0.02 -0.11 0.04 16 8 0.01 -0.05 -0.12 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 17 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.07 0.06 0.00 -0.03 0.01 0.00 -0.05 0.02 19 8 0.01 0.02 -0.01 0.00 0.02 0.00 0.27 -0.54 -0.07 20 8 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.24 0.50 0.06 31 32 33 A A A Frequencies -- 1320.5668 1362.2765 1381.1535 Red. masses -- 1.3685 1.3283 1.3302 Frc consts -- 1.4061 1.4524 1.4950 IR Inten -- 14.3740 12.5770 6.2522 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.02 0.00 0.05 0.15 -0.13 -0.10 0.13 -0.18 2 6 -0.05 0.00 0.00 0.01 0.01 0.04 0.04 -0.03 0.02 3 1 0.10 0.06 -0.09 0.09 0.01 -0.03 0.01 0.15 0.07 4 1 -0.02 -0.05 0.06 -0.04 0.10 -0.13 -0.01 0.18 -0.13 5 6 0.09 -0.01 0.00 0.01 -0.13 -0.01 -0.11 -0.04 0.06 6 1 -0.14 -0.07 0.17 -0.15 0.73 0.32 0.50 0.14 -0.40 7 6 -0.11 -0.01 -0.02 -0.02 0.04 0.01 0.05 0.01 -0.05 8 1 0.32 0.03 0.01 -0.07 -0.02 0.07 -0.14 -0.03 -0.04 9 1 0.59 -0.03 0.13 0.17 -0.02 -0.02 0.01 0.03 -0.04 10 6 -0.04 0.03 -0.07 0.04 -0.06 0.02 -0.06 -0.02 -0.01 11 1 0.57 0.08 0.20 -0.11 0.37 -0.14 0.52 0.26 0.21 12 6 0.00 0.00 0.04 0.00 0.00 -0.03 0.02 0.01 0.00 13 1 0.03 -0.05 -0.10 -0.05 0.06 0.05 0.00 0.01 -0.03 14 1 -0.04 0.00 0.00 0.02 0.01 -0.02 -0.05 -0.05 -0.02 15 1 0.09 -0.08 -0.04 -0.08 0.09 0.04 -0.02 -0.03 0.03 16 8 -0.01 0.00 0.00 -0.01 0.01 -0.04 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.02 19 8 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.01 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1390.7567 1410.4365 1426.3575 Red. masses -- 1.2745 1.3772 1.3680 Frc consts -- 1.4524 1.6141 1.6398 IR Inten -- 1.4764 5.1499 22.6856 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.09 0.08 -0.09 -0.13 0.19 -0.07 -0.11 0.15 2 6 -0.01 0.00 -0.02 0.01 0.06 -0.01 0.01 0.04 -0.02 3 1 -0.05 -0.05 0.01 -0.05 -0.21 -0.03 -0.06 -0.14 0.00 4 1 0.01 -0.12 0.07 -0.01 -0.25 -0.02 0.01 -0.14 0.00 5 6 0.03 0.07 -0.02 0.01 -0.03 -0.04 -0.01 0.01 0.01 6 1 -0.11 -0.27 0.01 -0.36 0.13 0.30 0.06 -0.02 -0.05 7 6 0.00 0.01 0.00 0.13 -0.01 0.02 -0.02 0.01 -0.01 8 1 0.21 -0.05 0.11 -0.46 -0.07 0.01 0.12 -0.05 0.09 9 1 -0.30 0.03 -0.04 -0.29 0.08 0.06 -0.04 0.03 0.01 10 6 0.02 -0.11 0.01 -0.08 0.03 -0.04 0.05 -0.07 0.01 11 1 0.19 0.68 -0.07 0.41 -0.02 0.20 -0.02 0.27 -0.09 12 6 0.04 -0.02 -0.03 0.02 0.01 0.02 -0.07 0.13 -0.02 13 1 -0.21 0.19 0.05 0.05 -0.05 -0.10 0.46 -0.30 0.00 14 1 -0.07 0.14 -0.10 -0.09 -0.09 -0.02 0.10 -0.46 0.16 15 1 -0.13 0.22 0.11 0.02 -0.07 0.01 0.02 -0.46 -0.07 16 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 19 8 -0.02 -0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 0.01 20 8 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1426.8023 1480.0172 1488.2930 Red. masses -- 1.3709 1.0898 1.0689 Frc consts -- 1.6444 1.4064 1.3949 IR Inten -- 8.3469 32.7963 18.9340 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.26 -0.35 -0.25 0.05 -0.10 -0.11 0.04 -0.06 2 6 -0.05 -0.12 0.05 0.02 -0.01 0.00 0.00 -0.01 0.01 3 1 0.23 0.38 -0.06 -0.03 0.20 0.08 0.03 0.11 0.01 4 1 -0.05 0.45 -0.05 -0.01 -0.16 -0.04 -0.02 -0.06 -0.06 5 6 0.04 0.06 -0.06 0.01 0.00 0.01 0.01 0.00 -0.01 6 1 -0.27 -0.17 0.14 -0.02 0.00 0.03 -0.01 -0.03 -0.01 7 6 0.05 -0.01 0.03 0.00 0.00 -0.03 0.00 0.00 -0.05 8 1 -0.10 0.00 -0.01 0.00 -0.17 0.19 -0.06 -0.32 0.35 9 1 -0.29 0.01 -0.03 0.01 0.15 0.22 -0.02 0.28 0.41 10 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 11 1 0.06 0.05 0.01 -0.02 -0.05 -0.01 -0.01 -0.05 -0.01 12 6 -0.01 0.04 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 13 1 0.15 -0.10 -0.03 -0.03 0.03 0.05 -0.02 0.07 0.34 14 1 -0.02 -0.16 0.03 0.08 0.06 0.04 0.19 0.26 0.05 15 1 0.00 -0.16 0.00 0.05 -0.02 -0.05 0.03 -0.22 -0.04 16 8 -0.01 0.00 0.01 -0.03 -0.03 0.00 0.02 0.02 0.00 17 8 0.00 -0.01 0.00 0.04 -0.02 0.02 -0.02 0.01 -0.01 18 1 0.00 0.04 -0.03 -0.03 0.74 -0.37 0.02 -0.41 0.18 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.9168 1496.6373 1506.1959 Red. masses -- 1.0526 1.0626 1.0586 Frc consts -- 1.3804 1.4023 1.4150 IR Inten -- 9.0388 0.5746 4.4851 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.09 0.19 -0.28 0.07 -0.13 0.13 0.05 -0.06 2 6 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 3 1 0.03 -0.39 -0.13 -0.11 0.22 0.14 -0.18 -0.05 0.11 4 1 0.04 0.33 0.12 0.02 -0.22 0.03 0.09 0.06 0.24 5 6 -0.03 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.01 6 1 0.04 0.04 -0.05 -0.06 0.00 0.07 -0.02 0.04 0.01 7 6 0.01 0.00 -0.01 0.00 0.00 0.05 0.02 0.01 0.02 8 1 -0.01 -0.03 0.02 0.02 0.26 -0.27 -0.03 0.07 -0.07 9 1 0.00 0.02 0.03 0.02 -0.22 -0.31 -0.05 -0.06 -0.11 10 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 -0.02 0.00 11 1 0.08 -0.01 0.02 0.07 -0.01 0.02 0.07 0.10 0.02 12 6 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.05 0.00 0.01 13 1 0.06 0.03 0.38 0.11 0.01 0.47 -0.24 0.16 -0.01 14 1 0.03 0.27 -0.05 0.06 0.29 -0.03 0.52 0.02 0.30 15 1 -0.12 -0.24 0.10 -0.13 -0.35 0.11 0.43 -0.01 -0.42 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.27 -0.13 0.00 0.00 0.01 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1515.9130 3046.3262 3057.5153 Red. masses -- 1.0519 1.0843 1.0367 Frc consts -- 1.4242 5.9284 5.7102 IR Inten -- 9.2120 23.0357 13.8190 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.17 -0.22 0.00 0.00 0.00 0.05 -0.43 -0.37 2 6 0.01 -0.01 -0.04 0.01 0.00 0.01 0.00 0.04 -0.03 3 1 -0.49 0.03 0.35 -0.08 0.02 -0.11 0.40 -0.11 0.52 4 1 0.21 0.01 0.58 -0.01 0.00 0.00 -0.45 0.03 0.14 5 6 0.01 -0.02 -0.02 -0.05 0.02 -0.06 -0.01 0.00 -0.01 6 1 -0.01 0.06 0.01 0.61 -0.17 0.74 0.06 -0.02 0.07 7 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.04 -0.09 0.09 0.01 -0.11 -0.08 0.00 0.03 0.02 9 1 0.03 0.07 0.12 0.01 0.09 -0.05 0.00 -0.01 0.00 10 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 12 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.10 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.20 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.14 0.03 0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3059.5531 3077.5322 3094.1149 Red. masses -- 1.0358 1.0661 1.0851 Frc consts -- 5.7125 5.9493 6.1205 IR Inten -- 9.5808 16.6447 3.0300 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 -0.03 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.04 0.01 -0.06 -0.01 0.00 -0.02 4 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.10 -0.03 0.12 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.02 -0.06 0.00 0.00 -0.01 8 1 0.01 -0.03 -0.02 -0.10 0.66 0.53 -0.01 0.11 0.09 9 1 0.00 0.01 -0.01 -0.06 -0.39 0.23 -0.01 -0.09 0.06 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.02 -0.07 11 1 0.01 -0.01 -0.02 0.08 -0.03 -0.15 -0.40 0.17 0.85 12 6 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 13 1 0.34 0.42 -0.08 0.00 0.00 0.00 0.06 0.07 -0.01 14 1 -0.30 0.08 0.56 -0.02 0.01 0.03 0.06 -0.01 -0.11 15 1 -0.35 -0.02 -0.40 -0.02 0.00 -0.02 -0.08 -0.01 -0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3130.6386 3131.8642 3138.9709 Red. masses -- 1.1001 1.1007 1.1016 Frc consts -- 6.3524 6.3608 6.3951 IR Inten -- 9.7469 18.4503 13.7590 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.33 -0.27 -0.05 0.36 0.29 0.01 -0.06 -0.05 2 6 0.03 0.02 0.05 -0.04 -0.02 -0.05 0.00 0.00 0.01 3 1 -0.27 0.08 -0.36 0.31 -0.10 0.41 -0.05 0.01 -0.06 4 1 -0.14 0.01 0.06 0.21 -0.02 -0.08 -0.01 0.00 0.01 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.06 0.02 -0.07 0.04 -0.01 0.05 -0.01 0.00 -0.01 7 6 0.00 -0.07 0.01 0.00 -0.06 0.01 0.00 0.00 0.00 8 1 -0.04 0.25 0.21 -0.04 0.25 0.21 0.00 -0.01 -0.01 9 1 0.09 0.56 -0.36 0.08 0.47 -0.30 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.00 0.00 0.01 -0.01 0.00 0.02 0.08 -0.04 -0.16 12 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.05 -0.03 0.07 13 1 -0.05 -0.06 0.01 0.02 0.03 -0.01 0.41 0.52 -0.09 14 1 -0.02 0.01 0.03 0.03 -0.01 -0.07 0.32 -0.10 -0.60 15 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.11 -0.01 -0.10 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.1363 3148.3845 3684.6854 Red. masses -- 1.1033 1.1025 1.0685 Frc consts -- 6.4382 6.4386 8.5474 IR Inten -- 17.8261 12.1109 163.5160 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.13 -0.11 0.03 -0.38 -0.31 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 -0.07 0.04 0.04 0.00 0.00 0.00 3 1 0.02 0.00 0.03 0.07 -0.02 0.12 0.00 0.00 0.00 4 1 0.26 -0.01 -0.08 0.75 -0.03 -0.25 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.03 0.03 0.01 -0.03 -0.03 0.00 0.00 0.00 9 1 0.01 0.04 -0.02 -0.01 -0.03 0.02 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.02 0.07 0.01 -0.01 -0.02 0.00 0.00 0.00 12 6 -0.06 -0.03 -0.06 0.02 0.01 0.02 0.00 0.00 0.00 13 1 0.28 0.35 -0.08 -0.10 -0.13 0.03 0.00 0.00 0.00 14 1 -0.14 0.03 0.22 0.04 -0.01 -0.06 0.00 0.00 0.00 15 1 0.52 0.01 0.58 -0.17 0.00 -0.19 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.18 0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 928.023131291.269931995.19004 X 0.99989 -0.01379 0.00529 Y 0.01384 0.99986 -0.00938 Z -0.00516 0.00945 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09333 0.06708 0.04341 Rotational constants (GHZ): 1.94472 1.39765 0.90455 Zero-point vibrational energy 438851.6 (Joules/Mol) 104.88805 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.06 158.57 184.28 265.90 301.67 (Kelvin) 332.78 352.02 387.21 461.57 484.45 566.75 655.68 732.16 780.10 805.00 916.15 1194.70 1215.87 1256.34 1318.21 1361.01 1482.25 1485.28 1517.02 1627.51 1673.28 1687.60 1733.45 1818.47 1855.16 1900.00 1960.01 1987.17 2000.99 2029.30 2052.21 2052.85 2129.41 2141.32 2146.53 2153.32 2167.08 2181.06 4382.98 4399.08 4402.01 4427.88 4451.74 4504.29 4506.05 4516.27 4528.02 4529.82 5301.43 Zero-point correction= 0.167150 (Hartree/Particle) Thermal correction to Energy= 0.177426 Thermal correction to Enthalpy= 0.178370 Thermal correction to Gibbs Free Energy= 0.131309 Sum of electronic and zero-point Energies= -497.701513 Sum of electronic and thermal Energies= -497.691237 Sum of electronic and thermal Enthalpies= -497.690292 Sum of electronic and thermal Free Energies= -497.737354 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.336 37.415 99.049 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.260 Vibrational 109.559 31.453 27.798 Vibration 1 0.598 1.968 4.127 Vibration 2 0.606 1.941 3.265 Vibration 3 0.611 1.925 2.975 Vibration 4 0.631 1.861 2.279 Vibration 5 0.642 1.826 2.047 Vibration 6 0.653 1.793 1.869 Vibration 7 0.660 1.772 1.769 Vibration 8 0.674 1.730 1.602 Vibration 9 0.706 1.634 1.306 Vibration 10 0.717 1.602 1.228 Vibration 11 0.761 1.483 0.985 Vibration 12 0.814 1.348 0.779 Vibration 13 0.864 1.230 0.636 Vibration 14 0.897 1.157 0.561 Vibration 15 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.400306D-60 -60.397608 -139.070632 Total V=0 0.306038D+17 16.485775 37.959900 Vib (Bot) 0.586088D-74 -74.232037 -170.925583 Vib (Bot) 1 0.290723D+01 0.463479 1.067201 Vib (Bot) 2 0.185826D+01 0.269107 0.619641 Vib (Bot) 3 0.159247D+01 0.202070 0.465284 Vib (Bot) 4 0.108498D+01 0.035422 0.081563 Vib (Bot) 5 0.947391D+00 -0.023471 -0.054043 Vib (Bot) 6 0.851055D+00 -0.070042 -0.161279 Vib (Bot) 7 0.799703D+00 -0.097071 -0.223515 Vib (Bot) 8 0.718435D+00 -0.143613 -0.330680 Vib (Bot) 9 0.585690D+00 -0.232332 -0.534965 Vib (Bot) 10 0.552605D+00 -0.257585 -0.593111 Vib (Bot) 11 0.454486D+00 -0.342480 -0.788589 Vib (Bot) 12 0.374547D+00 -0.426494 -0.982038 Vib (Bot) 13 0.320421D+00 -0.494279 -1.138119 Vib (Bot) 14 0.291601D+00 -0.535210 -1.232367 Vib (Bot) 15 0.277922D+00 -0.556077 -1.280414 Vib (V=0) 0.448070D+03 2.651346 6.104949 Vib (V=0) 1 0.344991D+01 0.537808 1.238349 Vib (V=0) 2 0.242435D+01 0.384596 0.885565 Vib (V=0) 3 0.216912D+01 0.336283 0.774320 Vib (V=0) 4 0.169465D+01 0.229080 0.527475 Vib (V=0) 5 0.157124D+01 0.196242 0.451864 Vib (V=0) 6 0.148706D+01 0.172329 0.396803 Vib (V=0) 7 0.144315D+01 0.159310 0.366826 Vib (V=0) 8 0.137530D+01 0.138397 0.318671 Vib (V=0) 9 0.127009D+01 0.103833 0.239085 Vib (V=0) 10 0.124523D+01 0.095251 0.219323 Vib (V=0) 11 0.117569D+01 0.070293 0.161855 Vib (V=0) 12 0.112473D+01 0.051048 0.117541 Vib (V=0) 13 0.109386D+01 0.038962 0.089713 Vib (V=0) 14 0.107882D+01 0.032949 0.075867 Vib (V=0) 15 0.107205D+01 0.030215 0.069572 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.553511D+06 5.743126 13.224037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001905 -0.000005621 -0.000003460 2 6 0.000004260 -0.000014913 -0.000004831 3 1 0.000000132 -0.000001821 -0.000001006 4 1 -0.000001580 0.000001247 0.000002509 5 6 -0.000016974 0.000025236 0.000058931 6 1 0.000003197 0.000004689 0.000001291 7 6 0.000016077 0.000003177 0.000021169 8 1 0.000001750 -0.000002581 0.000003578 9 1 0.000009733 0.000006645 -0.000009287 10 6 -0.000035415 -0.000041084 -0.000015762 11 1 0.000003010 0.000001874 -0.000001902 12 6 0.000000580 0.000004522 -0.000006348 13 1 -0.000002754 -0.000006224 0.000004638 14 1 -0.000000323 -0.000002855 -0.000000293 15 1 0.000000366 0.000004879 0.000000604 16 8 -0.000004494 -0.000018789 -0.000053935 17 8 -0.000001339 -0.000002626 0.000009706 18 1 0.000010877 0.000010071 -0.000007111 19 8 0.000000389 0.000043995 0.000006718 20 8 0.000014413 -0.000009822 -0.000005209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058931 RMS 0.000015842 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042490 RMS 0.000008813 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 --- 0.00235 0.00257 0.00380 0.00624 0.00948 Eigenvalues --- 0.01873 0.03434 0.03639 0.03884 0.04321 Eigenvalues --- 0.04362 0.04469 0.04538 0.04580 0.05041 Eigenvalues --- 0.05648 0.06087 0.06871 0.07262 0.07558 Eigenvalues --- 0.11721 0.12379 0.12548 0.13165 0.13528 Eigenvalues --- 0.14694 0.15008 0.18400 0.19232 0.19906 Eigenvalues --- 0.20682 0.22461 0.23036 0.23691 0.28165 Eigenvalues --- 0.29825 0.30888 0.31708 0.33006 0.33576 Eigenvalues --- 0.33820 0.34044 0.34195 0.34361 0.34418 Eigenvalues --- 0.34495 0.34811 0.34937 0.34960 0.35995 Eigenvalues --- 0.46059 0.46976 0.49426 0.54927 Angle between quadratic step and forces= 76.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044436 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 -0.00001 0.00000 -0.00001 -0.00001 2.05898 R2 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R3 2.05623 0.00000 0.00000 -0.00001 -0.00001 2.05623 R4 2.86776 -0.00002 0.00000 -0.00004 -0.00004 2.86771 R5 2.06662 0.00000 0.00000 0.00000 0.00000 2.06661 R6 2.89263 -0.00001 0.00000 -0.00007 -0.00007 2.89256 R7 2.68286 0.00004 0.00000 0.00019 0.00019 2.68305 R8 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R9 2.05707 -0.00001 0.00000 -0.00003 -0.00003 2.05704 R10 2.88770 0.00003 0.00000 0.00012 0.00012 2.88781 R11 2.06021 0.00000 0.00000 0.00000 0.00000 2.06021 R12 2.85417 0.00000 0.00000 0.00002 0.00002 2.85419 R13 2.77163 -0.00004 0.00000 -0.00022 -0.00022 2.77142 R14 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R15 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R16 2.05715 0.00000 0.00000 0.00000 0.00000 2.05714 R17 2.68506 -0.00001 0.00000 0.00001 0.00001 2.68507 R18 1.83427 -0.00001 0.00000 -0.00004 -0.00004 1.83424 R19 2.45108 0.00002 0.00000 0.00007 0.00007 2.45115 A1 1.89342 0.00000 0.00000 0.00000 0.00000 1.89343 A2 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A3 1.91699 0.00000 0.00000 0.00003 0.00003 1.91702 A4 1.88592 0.00000 0.00000 0.00001 0.00001 1.88593 A5 1.94287 0.00000 0.00000 -0.00005 -0.00005 1.94282 A6 1.92658 0.00000 0.00000 0.00001 0.00001 1.92659 A7 1.91670 0.00000 0.00000 0.00003 0.00003 1.91673 A8 1.98400 0.00001 0.00000 0.00012 0.00012 1.98412 A9 1.83059 -0.00002 0.00000 -0.00019 -0.00019 1.83040 A10 1.88972 0.00000 0.00000 0.00007 0.00007 1.88979 A11 1.89384 0.00001 0.00000 0.00003 0.00003 1.89387 A12 1.94704 0.00001 0.00000 -0.00006 -0.00006 1.94698 A13 1.89995 0.00000 0.00000 0.00008 0.00008 1.90003 A14 1.89180 0.00000 0.00000 -0.00013 -0.00013 1.89167 A15 1.97458 0.00000 0.00000 -0.00005 -0.00005 1.97453 A16 1.86447 0.00000 0.00000 0.00004 0.00004 1.86451 A17 1.92746 0.00000 0.00000 0.00008 0.00008 1.92754 A18 1.90204 0.00000 0.00000 -0.00001 -0.00001 1.90203 A19 1.92040 0.00000 0.00000 -0.00007 -0.00007 1.92033 A20 2.00340 0.00000 0.00000 -0.00005 -0.00005 2.00334 A21 1.92552 0.00000 0.00000 -0.00003 -0.00003 1.92550 A22 1.94089 0.00000 0.00000 -0.00001 -0.00001 1.94088 A23 1.82496 0.00000 0.00000 0.00009 0.00009 1.82505 A24 1.83865 0.00000 0.00000 0.00009 0.00009 1.83874 A25 1.90162 0.00000 0.00000 -0.00002 -0.00002 1.90160 A26 1.93286 0.00000 0.00000 -0.00004 -0.00004 1.93282 A27 1.94355 0.00001 0.00000 0.00007 0.00007 1.94362 A28 1.88826 0.00000 0.00000 -0.00001 -0.00001 1.88825 A29 1.89450 0.00000 0.00000 0.00001 0.00001 1.89450 A30 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A31 1.90044 -0.00001 0.00000 -0.00003 -0.00003 1.90040 A32 1.77316 -0.00002 0.00000 -0.00007 -0.00007 1.77309 A33 1.96696 -0.00002 0.00000 -0.00012 -0.00012 1.96684 D1 -1.08084 0.00000 0.00000 -0.00079 -0.00079 -1.08162 D2 1.03908 0.00000 0.00000 -0.00059 -0.00059 1.03848 D3 -3.11275 0.00000 0.00000 -0.00073 -0.00073 -3.11348 D4 3.10496 0.00000 0.00000 -0.00078 -0.00078 3.10419 D5 -1.05831 0.00000 0.00000 -0.00058 -0.00058 -1.05889 D6 1.07305 0.00000 0.00000 -0.00072 -0.00072 1.07233 D7 1.01063 0.00000 0.00000 -0.00076 -0.00076 1.00987 D8 3.13054 0.00000 0.00000 -0.00056 -0.00056 3.12998 D9 -1.02128 0.00000 0.00000 -0.00070 -0.00070 -1.02198 D10 -1.00830 -0.00001 0.00000 -0.00036 -0.00036 -1.00866 D11 -3.03018 -0.00001 0.00000 -0.00038 -0.00038 -3.03055 D12 1.14147 -0.00001 0.00000 -0.00024 -0.00024 1.14123 D13 1.12658 0.00000 0.00000 -0.00019 -0.00019 1.12639 D14 -0.89530 0.00000 0.00000 -0.00020 -0.00020 -0.89550 D15 -3.00683 0.00000 0.00000 -0.00007 -0.00007 -3.00690 D16 -3.07383 0.00001 0.00000 -0.00015 -0.00015 -3.07398 D17 1.18748 0.00001 0.00000 -0.00016 -0.00016 1.18731 D18 -0.92406 0.00001 0.00000 -0.00003 -0.00003 -0.92409 D19 3.01489 0.00000 0.00000 0.00006 0.00006 3.01495 D20 0.96729 0.00000 0.00000 0.00011 0.00011 0.96740 D21 -1.11304 0.00000 0.00000 0.00004 0.00004 -1.11300 D22 0.23220 0.00000 0.00000 0.00045 0.00045 0.23265 D23 -1.97264 0.00000 0.00000 0.00056 0.00056 -1.97208 D24 2.23691 0.00000 0.00000 0.00050 0.00050 2.23742 D25 2.36669 0.00000 0.00000 0.00057 0.00057 2.36727 D26 0.16185 0.00000 0.00000 0.00069 0.00069 0.16254 D27 -1.91178 0.00000 0.00000 0.00063 0.00063 -1.91115 D28 -1.87353 0.00000 0.00000 0.00066 0.00066 -1.87288 D29 2.20481 0.00000 0.00000 0.00077 0.00077 2.20558 D30 0.13119 0.00001 0.00000 0.00071 0.00071 0.13190 D31 1.05936 0.00000 0.00000 -0.00076 -0.00076 1.05860 D32 -1.01554 0.00000 0.00000 -0.00070 -0.00070 -1.01624 D33 -3.13473 0.00000 0.00000 -0.00072 -0.00072 -3.13545 D34 -1.13488 0.00000 0.00000 -0.00061 -0.00061 -1.13549 D35 3.07341 0.00000 0.00000 -0.00055 -0.00055 3.07285 D36 0.95422 0.00000 0.00000 -0.00057 -0.00057 0.95365 D37 -3.10213 0.00000 0.00000 -0.00076 -0.00076 -3.10289 D38 1.10616 0.00000 0.00000 -0.00071 -0.00071 1.10545 D39 -1.01303 0.00000 0.00000 -0.00072 -0.00072 -1.01375 D40 -1.12936 0.00000 0.00000 -0.00048 -0.00048 -1.12984 D41 0.93482 0.00000 0.00000 -0.00052 -0.00052 0.93430 D42 2.98229 0.00000 0.00000 -0.00045 -0.00045 2.98184 D43 1.62562 0.00001 0.00000 0.00036 0.00036 1.62598 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-3.570038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5176 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5307 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4197 -DE/DX = 0.0 ! ! R8 R(7,8) 1.091 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0886 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5281 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5104 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4667 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0901 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4209 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9707 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4852 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6899 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8354 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.0553 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3185 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3851 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.819 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.675 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.8851 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.2732 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.5088 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.5572 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8592 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.3924 -DE/DX = 0.0 ! ! A15 A(5,7,10) 113.135 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.8263 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.4355 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.9791 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.0308 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.7862 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.3244 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.2048 -DE/DX = 0.0 ! ! A23 A(11,10,19) 104.5625 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.3468 -DE/DX = 0.0 ! ! A25 A(10,12,13) 108.9546 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.7448 -DE/DX = 0.0 ! ! A27 A(10,12,15) 111.3573 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1893 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5466 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.9682 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8871 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5945 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6986 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.9273 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.5346 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.3473 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.9013 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.6367 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.4813 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.9048 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.3667 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.5152 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -57.7715 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -173.6164 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 65.4015 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 64.5482 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -51.2967 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -172.2788 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -176.1177 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 68.0373 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -52.9447 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 172.7406 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 55.4218 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -63.7724 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 13.3039 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -113.0241 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 128.1658 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 135.6015 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 9.2735 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -109.5366 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -107.3454 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 126.3265 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 7.5164 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.6966 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -58.1861 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -179.6068 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -65.024 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 176.0932 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 54.6726 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -177.7389 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 63.3783 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -58.0423 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -64.7077 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 53.5613 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 170.8724 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 13 hours 27 minutes 48.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 01:32:16 2017.