Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224551/Gau-93659.inp" -scrdir="/scratch/7224551/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 93670. 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-r027.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.0718 2.30006 -0.18477 6 1.07149 1.90264 -0.37961 1 1.24681 1.92949 -1.46105 1 1.81041 2.54537 0.10981 6 1.17439 0.47177 0.14348 1 1.06503 0.45899 1.23805 6 0.18292 -0.52109 -0.48925 1 0.61213 -1.52425 -0.3924 1 0.08196 -0.3181 -1.56361 6 -1.19748 -0.57376 0.15899 1 -1.12219 -0.61977 1.25083 6 -2.0829 -1.69596 -0.36819 1 -1.64758 -2.66675 -0.10598 1 -2.17647 -1.64102 -1.45869 1 -3.08046 -1.63228 0.07661 8 2.52653 0.08851 -0.16727 8 2.79087 -1.18961 0.4899 1 3.53326 -0.93012 1.06472 8 -1.8565 0.72073 -0.12915 8 -2.87156 0.95495 0.68576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(2,3) 1.0959 estimate D2E/DX2 ! ! R3 R(2,4) 1.0948 estimate D2E/DX2 ! ! R4 R(2,5) 1.527 estimate D2E/DX2 ! ! R5 R(5,6) 1.1001 estimate D2E/DX2 ! ! R6 R(5,7) 1.5392 estimate D2E/DX2 ! ! R7 R(5,16) 1.4394 estimate D2E/DX2 ! ! R8 R(7,8) 1.0954 estimate D2E/DX2 ! ! R9 R(7,9) 1.098 estimate D2E/DX2 ! ! R10 R(7,10) 1.5259 estimate D2E/DX2 ! ! R11 R(10,11) 1.0954 estimate D2E/DX2 ! ! R12 R(10,12) 1.5236 estimate D2E/DX2 ! ! R13 R(10,19) 1.4809 estimate D2E/DX2 ! ! R14 R(12,13) 1.0958 estimate D2E/DX2 ! ! R15 R(12,14) 1.0959 estimate D2E/DX2 ! ! R16 R(12,15) 1.0941 estimate D2E/DX2 ! ! R17 R(16,17) 1.4613 estimate D2E/DX2 ! ! R18 R(17,18) 0.9741 estimate D2E/DX2 ! ! R19 R(19,20) 1.3226 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2546 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.9094 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.95 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5896 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.501 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5791 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1839 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.8491 estimate D2E/DX2 ! ! A9 A(2,5,16) 103.8192 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.7234 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.7647 estimate D2E/DX2 ! ! A12 A(7,5,16) 110.1582 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.577 estimate D2E/DX2 ! ! A14 A(5,7,9) 110.0105 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.4897 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.9675 estimate D2E/DX2 ! ! A17 A(8,7,10) 106.576 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.8078 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.2666 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.8387 estimate D2E/DX2 ! ! A21 A(7,10,19) 106.8428 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.7257 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.1433 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.5362 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.8088 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.9169 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.264 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.448 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.4519 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.8917 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.8026 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.8024 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1143 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -64.3633 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 60.1423 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -179.5257 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.1981 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.2963 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.0357 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 55.938 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.5564 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.2245 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 155.6245 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 39.4471 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -85.5232 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -79.6278 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 164.1948 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 39.2245 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 38.8543 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -77.3231 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 157.7066 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 170.8695 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 54.0026 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -65.6747 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -46.1263 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -172.0814 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 68.1235 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 73.2778 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -52.6773 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -172.4724 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -171.2013 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 62.8436 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -56.9515 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 64.9687 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -54.8821 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -175.5859 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -61.2712 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 178.878 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 58.1742 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -176.1982 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 63.951 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -56.7528 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -161.4903 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -43.1618 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 75.3558 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -119.7498 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.071802 2.300062 -0.184770 2 6 0 1.071493 1.902643 -0.379608 3 1 0 1.246810 1.929485 -1.461052 4 1 0 1.810411 2.545371 0.109810 5 6 0 1.174391 0.471770 0.143481 6 1 0 1.065026 0.458991 1.238046 7 6 0 0.182916 -0.521091 -0.489245 8 1 0 0.612127 -1.524250 -0.392397 9 1 0 0.081964 -0.318103 -1.563607 10 6 0 -1.197476 -0.573761 0.158985 11 1 0 -1.122193 -0.619770 1.250828 12 6 0 -2.082901 -1.695955 -0.368185 13 1 0 -1.647580 -2.666750 -0.105978 14 1 0 -2.176470 -1.641023 -1.458691 15 1 0 -3.080462 -1.632276 0.076609 16 8 0 2.526532 0.088514 -0.167268 17 8 0 2.790872 -1.189607 0.489896 18 1 0 3.533260 -0.930121 1.064725 19 8 0 -1.856501 0.720734 -0.129149 20 8 0 -2.871557 0.954952 0.685760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093291 0.000000 3 H 1.773941 1.095891 0.000000 4 H 1.780369 1.094819 1.778924 0.000000 5 C 2.160116 1.526960 2.169033 2.169211 0.000000 6 H 2.529909 2.168174 3.079047 2.486262 1.100089 7 C 2.839710 2.583810 2.842816 3.522896 1.539200 8 H 3.867871 3.457568 3.670576 4.271992 2.141822 9 H 2.959068 2.704207 2.533582 3.739965 2.175189 10 C 3.160394 3.401600 3.855554 4.333450 2.592128 11 H 3.465831 3.719294 4.411935 4.463206 2.773441 12 C 4.543626 4.785419 5.042336 5.777128 3.945983 13 H 5.256587 5.324245 5.598133 6.258632 4.228009 14 H 4.712722 4.926586 4.946451 5.990101 4.273069 15 H 5.046620 5.471976 5.811697 6.432299 4.747131 16 O 3.304081 2.335228 2.588579 2.574053 1.439352 17 O 4.475076 3.643393 3.989870 3.880184 2.343755 18 H 4.896633 4.021312 4.448005 3.994886 2.894521 19 O 2.493135 3.167458 3.586863 4.102761 3.053296 20 O 3.351195 4.192943 4.745468 4.978150 4.110624 6 7 8 9 10 6 H 0.000000 7 C 2.173065 0.000000 8 H 2.607049 1.095413 0.000000 9 H 3.069128 1.098021 1.762838 0.000000 10 C 2.711063 1.525929 2.117100 2.160938 0.000000 11 H 2.438814 2.177361 2.554631 3.076043 1.095402 12 C 4.139229 2.555169 2.700601 2.830927 1.523550 13 H 4.351424 2.846307 2.548258 3.260697 2.157175 14 H 4.710599 2.785817 2.987790 2.619475 2.171256 15 H 4.786168 3.493502 3.723822 3.797143 2.161684 16 O 2.061107 2.442913 2.513292 2.844471 3.796483 17 O 2.501229 2.864798 2.374312 3.509213 4.049159 18 H 2.837578 3.715768 3.318013 4.381112 4.829826 19 O 3.236209 2.414751 3.347145 2.625738 1.480896 20 O 4.005956 3.590146 4.409639 3.924743 2.327445 11 12 13 14 15 11 H 0.000000 12 C 2.168487 0.000000 13 H 2.511390 1.095764 0.000000 14 H 3.081550 1.095891 1.778109 0.000000 15 H 2.497754 1.094086 1.776689 1.781691 0.000000 16 O 3.978173 4.946875 5.001844 5.174679 5.870177 17 O 4.026886 4.974571 4.715599 5.354928 5.902485 18 H 4.669496 5.846452 5.588160 6.282836 6.723891 19 O 2.059246 2.439012 3.394000 2.729095 2.660277 20 O 2.420604 2.959744 3.904061 3.438154 2.666169 16 17 18 19 20 16 O 0.000000 17 O 1.461278 0.000000 18 H 1.889160 0.974116 0.000000 19 O 4.428559 5.062677 5.761960 0.000000 20 O 5.533330 6.058102 6.687211 1.322601 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.071802 2.300062 0.184770 2 6 0 -1.071493 1.902643 0.379608 3 1 0 -1.246810 1.929485 1.461052 4 1 0 -1.810411 2.545371 -0.109810 5 6 0 -1.174391 0.471770 -0.143481 6 1 0 -1.065026 0.458991 -1.238046 7 6 0 -0.182916 -0.521091 0.489245 8 1 0 -0.612127 -1.524250 0.392397 9 1 0 -0.081964 -0.318103 1.563607 10 6 0 1.197476 -0.573761 -0.158985 11 1 0 1.122193 -0.619770 -1.250828 12 6 0 2.082901 -1.695955 0.368185 13 1 0 1.647580 -2.666750 0.105978 14 1 0 2.176470 -1.641023 1.458691 15 1 0 3.080462 -1.632276 -0.076609 16 8 0 -2.526532 0.088514 0.167268 17 8 0 -2.790872 -1.189607 -0.489896 18 1 0 -3.533260 -0.930121 -1.064725 19 8 0 1.856501 0.720734 0.129149 20 8 0 2.871557 0.954952 -0.685760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5936895 0.8685694 0.7052198 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 487.5482365792 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 = 487.5367740117 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.69D-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) = -497.863180611 A.U. after 19 cycles NFock= 19 Conv=0.61D-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 -- -19.37178 -19.32562 -19.31978 -19.31784 -10.36496 Alpha occ. eigenvalues -- -10.35563 -10.30117 -10.29440 -10.28532 -1.29232 Alpha occ. eigenvalues -- -1.22528 -1.02799 -0.99168 -0.88469 -0.85265 Alpha occ. eigenvalues -- -0.80186 -0.71345 -0.69113 -0.63040 -0.61620 Alpha occ. eigenvalues -- -0.60032 -0.59137 -0.56703 -0.54683 -0.52567 Alpha occ. eigenvalues -- -0.50692 -0.49833 -0.48983 -0.48126 -0.46970 Alpha occ. eigenvalues -- -0.45257 -0.44415 -0.43128 -0.40319 -0.37128 Alpha occ. eigenvalues -- -0.36859 -0.35948 Alpha virt. eigenvalues -- 0.02769 0.03469 0.03859 0.04172 0.05387 Alpha virt. eigenvalues -- 0.05480 0.05712 0.06536 0.07398 0.07716 Alpha virt. eigenvalues -- 0.08133 0.08571 0.10070 0.10557 0.11435 Alpha virt. eigenvalues -- 0.11761 0.11888 0.12147 0.12805 0.13033 Alpha virt. eigenvalues -- 0.13675 0.13944 0.14743 0.14870 0.15036 Alpha virt. eigenvalues -- 0.15745 0.16000 0.16276 0.16843 0.17167 Alpha virt. eigenvalues -- 0.17560 0.18736 0.19209 0.19641 0.19889 Alpha virt. eigenvalues -- 0.20630 0.21322 0.21865 0.22549 0.22908 Alpha virt. eigenvalues -- 0.23559 0.23989 0.24419 0.24602 0.25397 Alpha virt. eigenvalues -- 0.25897 0.26044 0.26594 0.27194 0.27470 Alpha virt. eigenvalues -- 0.28041 0.28900 0.29478 0.29918 0.30553 Alpha virt. eigenvalues -- 0.30902 0.31336 0.32204 0.32785 0.32958 Alpha virt. eigenvalues -- 0.33144 0.33913 0.34355 0.34965 0.35291 Alpha virt. eigenvalues -- 0.35667 0.36190 0.36912 0.37847 0.38373 Alpha virt. eigenvalues -- 0.38470 0.38767 0.39099 0.39293 0.40024 Alpha virt. eigenvalues -- 0.40162 0.41101 0.41241 0.41429 0.41975 Alpha virt. eigenvalues -- 0.42379 0.42965 0.43165 0.44490 0.44706 Alpha virt. eigenvalues -- 0.45076 0.45292 0.45703 0.46005 0.47028 Alpha virt. eigenvalues -- 0.47298 0.48228 0.48621 0.48709 0.48973 Alpha virt. eigenvalues -- 0.49826 0.50077 0.51166 0.51905 0.52662 Alpha virt. eigenvalues -- 0.52825 0.53984 0.54427 0.54756 0.55724 Alpha virt. eigenvalues -- 0.56539 0.56884 0.57461 0.57966 0.58384 Alpha virt. eigenvalues -- 0.58581 0.60058 0.60268 0.60643 0.61469 Alpha virt. eigenvalues -- 0.61856 0.62456 0.63271 0.64526 0.64952 Alpha virt. eigenvalues -- 0.66188 0.66735 0.67290 0.67950 0.69102 Alpha virt. eigenvalues -- 0.71086 0.71501 0.71830 0.72942 0.73150 Alpha virt. eigenvalues -- 0.73506 0.73794 0.74521 0.75091 0.75268 Alpha virt. eigenvalues -- 0.76791 0.77597 0.78585 0.79070 0.79783 Alpha virt. eigenvalues -- 0.80198 0.81084 0.81186 0.81486 0.82300 Alpha virt. eigenvalues -- 0.82487 0.83139 0.83825 0.85023 0.85227 Alpha virt. eigenvalues -- 0.85929 0.86199 0.86920 0.87239 0.88574 Alpha virt. eigenvalues -- 0.89130 0.89329 0.89542 0.90197 0.90700 Alpha virt. eigenvalues -- 0.91790 0.92835 0.93518 0.94202 0.94654 Alpha virt. eigenvalues -- 0.94869 0.95591 0.96474 0.96825 0.97475 Alpha virt. eigenvalues -- 0.97687 0.98546 0.99332 0.99972 1.00769 Alpha virt. eigenvalues -- 1.01131 1.01497 1.01717 1.03222 1.03282 Alpha virt. eigenvalues -- 1.04123 1.04682 1.05379 1.06345 1.07128 Alpha virt. eigenvalues -- 1.07268 1.07873 1.08560 1.09056 1.10093 Alpha virt. eigenvalues -- 1.10373 1.10554 1.12242 1.12795 1.13449 Alpha virt. eigenvalues -- 1.13753 1.15581 1.16163 1.16471 1.17373 Alpha virt. eigenvalues -- 1.18111 1.19142 1.19524 1.20371 1.21291 Alpha virt. eigenvalues -- 1.21823 1.22826 1.23794 1.24072 1.25529 Alpha virt. eigenvalues -- 1.26614 1.27372 1.27795 1.28948 1.29493 Alpha virt. eigenvalues -- 1.30160 1.30980 1.31580 1.32591 1.33168 Alpha virt. eigenvalues -- 1.34038 1.34559 1.35011 1.36267 1.37680 Alpha virt. eigenvalues -- 1.37942 1.38545 1.40191 1.40496 1.41377 Alpha virt. eigenvalues -- 1.41974 1.43418 1.44007 1.45823 1.46343 Alpha virt. eigenvalues -- 1.46931 1.47934 1.48378 1.49235 1.49450 Alpha virt. eigenvalues -- 1.50507 1.50853 1.51826 1.52330 1.53199 Alpha virt. eigenvalues -- 1.53582 1.55288 1.55530 1.56412 1.57386 Alpha virt. eigenvalues -- 1.57637 1.58435 1.59176 1.59623 1.59804 Alpha virt. eigenvalues -- 1.60276 1.60604 1.62278 1.62478 1.63644 Alpha virt. eigenvalues -- 1.64101 1.64470 1.65647 1.65946 1.67438 Alpha virt. eigenvalues -- 1.68571 1.69231 1.69999 1.70196 1.71483 Alpha virt. eigenvalues -- 1.72071 1.73077 1.73724 1.75000 1.75627 Alpha virt. eigenvalues -- 1.75810 1.76900 1.77545 1.79100 1.79957 Alpha virt. eigenvalues -- 1.81071 1.81307 1.81948 1.83185 1.84438 Alpha virt. eigenvalues -- 1.85000 1.85735 1.87159 1.87913 1.88144 Alpha virt. eigenvalues -- 1.89088 1.89785 1.90627 1.91659 1.92836 Alpha virt. eigenvalues -- 1.94103 1.95113 1.95860 1.97045 1.98030 Alpha virt. eigenvalues -- 1.99683 2.01982 2.03841 2.03984 2.04390 Alpha virt. eigenvalues -- 2.06106 2.07587 2.08516 2.08677 2.09668 Alpha virt. eigenvalues -- 2.10030 2.10781 2.11575 2.11625 2.12531 Alpha virt. eigenvalues -- 2.13268 2.13526 2.15906 2.16899 2.18299 Alpha virt. eigenvalues -- 2.19398 2.20744 2.21812 2.22394 2.22683 Alpha virt. eigenvalues -- 2.23164 2.25119 2.25245 2.27986 2.28406 Alpha virt. eigenvalues -- 2.29717 2.31543 2.31689 2.33512 2.34279 Alpha virt. eigenvalues -- 2.35312 2.36096 2.38623 2.39333 2.39912 Alpha virt. eigenvalues -- 2.40745 2.43009 2.44484 2.45088 2.46268 Alpha virt. eigenvalues -- 2.47237 2.48493 2.51549 2.52276 2.52925 Alpha virt. eigenvalues -- 2.54847 2.57252 2.58199 2.58581 2.62259 Alpha virt. eigenvalues -- 2.64187 2.67190 2.67522 2.68759 2.70690 Alpha virt. eigenvalues -- 2.71186 2.73241 2.76162 2.77864 2.79461 Alpha virt. eigenvalues -- 2.81146 2.82844 2.84424 2.86662 2.88374 Alpha virt. eigenvalues -- 2.89039 2.89280 2.93815 2.95527 2.96514 Alpha virt. eigenvalues -- 2.98656 2.99567 3.02193 3.04322 3.06129 Alpha virt. eigenvalues -- 3.10084 3.11451 3.14056 3.17856 3.19672 Alpha virt. eigenvalues -- 3.20443 3.23271 3.24237 3.24632 3.26060 Alpha virt. eigenvalues -- 3.27967 3.28725 3.30177 3.30545 3.32617 Alpha virt. eigenvalues -- 3.33908 3.35242 3.38919 3.40022 3.41784 Alpha virt. eigenvalues -- 3.42865 3.44541 3.45007 3.46080 3.48720 Alpha virt. eigenvalues -- 3.48952 3.50021 3.50138 3.51500 3.53438 Alpha virt. eigenvalues -- 3.54159 3.54893 3.56505 3.58312 3.59171 Alpha virt. eigenvalues -- 3.60261 3.61511 3.62667 3.63222 3.65586 Alpha virt. eigenvalues -- 3.67183 3.68020 3.70012 3.71205 3.71841 Alpha virt. eigenvalues -- 3.73114 3.74300 3.75057 3.76575 3.76887 Alpha virt. eigenvalues -- 3.78999 3.80553 3.82086 3.84163 3.85794 Alpha virt. eigenvalues -- 3.86719 3.89111 3.89864 3.91540 3.93878 Alpha virt. eigenvalues -- 3.95497 3.95713 3.98144 3.98606 3.99471 Alpha virt. eigenvalues -- 4.00731 4.01108 4.02092 4.02778 4.05421 Alpha virt. eigenvalues -- 4.06368 4.06749 4.08304 4.09005 4.09580 Alpha virt. eigenvalues -- 4.11646 4.11749 4.13344 4.15117 4.17509 Alpha virt. eigenvalues -- 4.18966 4.20893 4.21841 4.22689 4.23619 Alpha virt. eigenvalues -- 4.26031 4.27292 4.29593 4.30974 4.31777 Alpha virt. eigenvalues -- 4.32664 4.35716 4.36868 4.38127 4.39283 Alpha virt. eigenvalues -- 4.40325 4.42876 4.46585 4.47413 4.48263 Alpha virt. eigenvalues -- 4.48819 4.49682 4.51589 4.54171 4.56066 Alpha virt. eigenvalues -- 4.56473 4.57984 4.59733 4.60248 4.60728 Alpha virt. eigenvalues -- 4.63025 4.64487 4.66354 4.68594 4.70279 Alpha virt. eigenvalues -- 4.70824 4.72171 4.72730 4.73973 4.75906 Alpha virt. eigenvalues -- 4.77789 4.78758 4.81252 4.82843 4.85525 Alpha virt. eigenvalues -- 4.86689 4.89069 4.90366 4.93315 4.93808 Alpha virt. eigenvalues -- 4.96037 4.99854 5.00440 5.01110 5.02234 Alpha virt. eigenvalues -- 5.03348 5.04934 5.06711 5.08844 5.10187 Alpha virt. eigenvalues -- 5.11173 5.12311 5.14310 5.16058 5.16756 Alpha virt. eigenvalues -- 5.17909 5.18431 5.22252 5.23033 5.24275 Alpha virt. eigenvalues -- 5.26048 5.27132 5.27861 5.30961 5.33062 Alpha virt. eigenvalues -- 5.35438 5.38039 5.40413 5.41892 5.44435 Alpha virt. eigenvalues -- 5.46778 5.49593 5.51298 5.54345 5.58803 Alpha virt. eigenvalues -- 5.58943 5.61820 5.62930 5.65667 5.68373 Alpha virt. eigenvalues -- 5.75314 5.78477 5.81100 5.83178 5.87393 Alpha virt. eigenvalues -- 5.88293 5.90625 5.91737 5.92060 5.94883 Alpha virt. eigenvalues -- 5.96846 5.98794 6.01886 6.06214 6.08416 Alpha virt. eigenvalues -- 6.14682 6.21290 6.23700 6.25106 6.26700 Alpha virt. eigenvalues -- 6.27238 6.29938 6.36383 6.39418 6.41998 Alpha virt. eigenvalues -- 6.43308 6.45211 6.48751 6.52004 6.53654 Alpha virt. eigenvalues -- 6.55187 6.55561 6.57784 6.61861 6.63530 Alpha virt. eigenvalues -- 6.66478 6.68165 6.69388 6.71599 6.74665 Alpha virt. eigenvalues -- 6.76391 6.78516 6.80181 6.83354 6.86097 Alpha virt. eigenvalues -- 6.89318 6.93325 6.94872 6.97284 6.97820 Alpha virt. eigenvalues -- 7.02162 7.06176 7.08921 7.13172 7.14386 Alpha virt. eigenvalues -- 7.17578 7.19976 7.21449 7.26059 7.29699 Alpha virt. eigenvalues -- 7.35238 7.44372 7.45210 7.54240 7.66955 Alpha virt. eigenvalues -- 7.77732 7.80392 7.91397 8.14969 8.29304 Alpha virt. eigenvalues -- 8.32287 13.22176 14.52674 14.93462 15.32409 Alpha virt. eigenvalues -- 17.18816 17.41568 17.76669 18.04086 18.66020 Beta occ. eigenvalues -- -19.36301 -19.31978 -19.31784 -19.30865 -10.36528 Beta occ. eigenvalues -- -10.35564 -10.30115 -10.29415 -10.28530 -1.26362 Beta occ. eigenvalues -- -1.22528 -1.02777 -0.96592 -0.87139 -0.84808 Beta occ. eigenvalues -- -0.80139 -0.70803 -0.69000 -0.62720 -0.60461 Beta occ. eigenvalues -- -0.59482 -0.57160 -0.55216 -0.53191 -0.51569 Beta occ. eigenvalues -- -0.50365 -0.49592 -0.48272 -0.47984 -0.45231 Beta occ. eigenvalues -- -0.45044 -0.43427 -0.43097 -0.40154 -0.35980 Beta occ. eigenvalues -- -0.35157 Beta virt. eigenvalues -- -0.03628 0.02788 0.03502 0.03865 0.04236 Beta virt. eigenvalues -- 0.05416 0.05558 0.05735 0.06533 0.07420 Beta virt. eigenvalues -- 0.07744 0.08169 0.08582 0.10100 0.10711 Beta virt. eigenvalues -- 0.11526 0.11793 0.11914 0.12183 0.12911 Beta virt. eigenvalues -- 0.13139 0.13845 0.14031 0.14775 0.14906 Beta virt. eigenvalues -- 0.15067 0.15792 0.16025 0.16377 0.16924 Beta virt. eigenvalues -- 0.17282 0.17662 0.18784 0.19287 0.19750 Beta virt. eigenvalues -- 0.20002 0.21196 0.21472 0.21963 0.22857 Beta virt. eigenvalues -- 0.23091 0.23675 0.24119 0.24476 0.24721 Beta virt. eigenvalues -- 0.25443 0.25928 0.26168 0.26816 0.27306 Beta virt. eigenvalues -- 0.27555 0.28091 0.28914 0.29573 0.30017 Beta virt. eigenvalues -- 0.30583 0.31024 0.31389 0.32277 0.32841 Beta virt. eigenvalues -- 0.32994 0.33171 0.33958 0.34384 0.35016 Beta virt. eigenvalues -- 0.35337 0.35710 0.36233 0.36968 0.37882 Beta virt. eigenvalues -- 0.38398 0.38499 0.38824 0.39141 0.39331 Beta virt. eigenvalues -- 0.40065 0.40217 0.41133 0.41285 0.41454 Beta virt. eigenvalues -- 0.41989 0.42440 0.43003 0.43213 0.44534 Beta virt. eigenvalues -- 0.44731 0.45202 0.45315 0.45723 0.46058 Beta virt. eigenvalues -- 0.47037 0.47302 0.48308 0.48658 0.48722 Beta virt. eigenvalues -- 0.49010 0.49854 0.50085 0.51230 0.51943 Beta virt. eigenvalues -- 0.52698 0.52855 0.54069 0.54450 0.54781 Beta virt. eigenvalues -- 0.55752 0.56550 0.56916 0.57543 0.58061 Beta virt. eigenvalues -- 0.58422 0.58611 0.60110 0.60282 0.60690 Beta virt. eigenvalues -- 0.61508 0.61911 0.62585 0.63323 0.64571 Beta virt. eigenvalues -- 0.64997 0.66218 0.66784 0.67336 0.67999 Beta virt. eigenvalues -- 0.69152 0.71121 0.71542 0.72037 0.73095 Beta virt. eigenvalues -- 0.73227 0.73587 0.73812 0.74589 0.75197 Beta virt. eigenvalues -- 0.75381 0.76896 0.77622 0.78621 0.79131 Beta virt. eigenvalues -- 0.79971 0.80236 0.81147 0.81417 0.81626 Beta virt. eigenvalues -- 0.82450 0.82945 0.83250 0.83876 0.85087 Beta virt. eigenvalues -- 0.85316 0.85989 0.86254 0.87081 0.87284 Beta virt. eigenvalues -- 0.88648 0.89189 0.89432 0.89572 0.90273 Beta virt. eigenvalues -- 0.90753 0.91848 0.92969 0.93627 0.94278 Beta virt. eigenvalues -- 0.94694 0.94931 0.95632 0.96522 0.96894 Beta virt. eigenvalues -- 0.97607 0.97791 0.98566 0.99374 1.00039 Beta virt. eigenvalues -- 1.00975 1.01217 1.01587 1.01810 1.03245 Beta virt. eigenvalues -- 1.03323 1.04184 1.04762 1.05484 1.06467 Beta virt. eigenvalues -- 1.07195 1.07311 1.08006 1.08637 1.09177 Beta virt. eigenvalues -- 1.10208 1.10388 1.10587 1.12266 1.12860 Beta virt. eigenvalues -- 1.13554 1.13798 1.15597 1.16268 1.16557 Beta virt. eigenvalues -- 1.17398 1.18126 1.19201 1.19581 1.20411 Beta virt. eigenvalues -- 1.21320 1.21869 1.22868 1.23875 1.24115 Beta virt. eigenvalues -- 1.25604 1.26630 1.27403 1.27852 1.29071 Beta virt. eigenvalues -- 1.29637 1.30248 1.31007 1.31604 1.32642 Beta virt. eigenvalues -- 1.33199 1.34080 1.34605 1.35071 1.36464 Beta virt. eigenvalues -- 1.37761 1.37961 1.38673 1.40282 1.40593 Beta virt. eigenvalues -- 1.41475 1.41996 1.43446 1.44380 1.45859 Beta virt. eigenvalues -- 1.46399 1.46985 1.47992 1.48415 1.49315 Beta virt. eigenvalues -- 1.49496 1.50741 1.50962 1.51900 1.52423 Beta virt. eigenvalues -- 1.53273 1.53836 1.55342 1.55548 1.56476 Beta virt. eigenvalues -- 1.57443 1.57691 1.58495 1.59198 1.59679 Beta virt. eigenvalues -- 1.59877 1.60354 1.60679 1.62334 1.62536 Beta virt. eigenvalues -- 1.63710 1.64139 1.64528 1.65710 1.66011 Beta virt. eigenvalues -- 1.67589 1.68627 1.69304 1.70059 1.70220 Beta virt. eigenvalues -- 1.71549 1.72133 1.73106 1.73812 1.75046 Beta virt. eigenvalues -- 1.75704 1.75924 1.76970 1.77643 1.79203 Beta virt. eigenvalues -- 1.80047 1.81113 1.81377 1.82016 1.83284 Beta virt. eigenvalues -- 1.84486 1.85072 1.85780 1.87253 1.88044 Beta virt. eigenvalues -- 1.88181 1.89283 1.89960 1.90772 1.91685 Beta virt. eigenvalues -- 1.92933 1.94244 1.95274 1.96030 1.97164 Beta virt. eigenvalues -- 1.98191 1.99781 2.02138 2.03984 2.04183 Beta virt. eigenvalues -- 2.04580 2.06198 2.07905 2.08815 2.09181 Beta virt. eigenvalues -- 2.09803 2.10583 2.11060 2.11766 2.11944 Beta virt. eigenvalues -- 2.12912 2.13516 2.13949 2.16511 2.17079 Beta virt. eigenvalues -- 2.18419 2.19700 2.21469 2.22281 2.22699 Beta virt. eigenvalues -- 2.23058 2.23487 2.25330 2.25561 2.28316 Beta virt. eigenvalues -- 2.29091 2.30174 2.31684 2.31888 2.33609 Beta virt. eigenvalues -- 2.34391 2.35558 2.36505 2.38776 2.39427 Beta virt. eigenvalues -- 2.40339 2.40906 2.43346 2.44709 2.45419 Beta virt. eigenvalues -- 2.46399 2.47382 2.48841 2.51905 2.52407 Beta virt. eigenvalues -- 2.53013 2.55121 2.57430 2.58511 2.58909 Beta virt. eigenvalues -- 2.62478 2.64364 2.67465 2.67682 2.69258 Beta virt. eigenvalues -- 2.70805 2.71439 2.73515 2.76240 2.78068 Beta virt. eigenvalues -- 2.79569 2.81279 2.83120 2.84634 2.87010 Beta virt. eigenvalues -- 2.88496 2.89356 2.89541 2.94123 2.95593 Beta virt. eigenvalues -- 2.96645 2.98862 2.99861 3.02316 3.04528 Beta virt. eigenvalues -- 3.06674 3.10269 3.11531 3.14355 3.17918 Beta virt. eigenvalues -- 3.19779 3.20476 3.23470 3.24325 3.25307 Beta virt. eigenvalues -- 3.26272 3.28248 3.28841 3.30258 3.30691 Beta virt. eigenvalues -- 3.32737 3.34089 3.35847 3.39112 3.40527 Beta virt. eigenvalues -- 3.41854 3.43000 3.44630 3.45041 3.46158 Beta virt. eigenvalues -- 3.48828 3.48985 3.50137 3.50182 3.51607 Beta virt. eigenvalues -- 3.53473 3.54217 3.54981 3.56558 3.58388 Beta virt. eigenvalues -- 3.59234 3.60276 3.61572 3.62744 3.63259 Beta virt. eigenvalues -- 3.65665 3.67220 3.68039 3.70040 3.71239 Beta virt. eigenvalues -- 3.71884 3.73134 3.74330 3.75127 3.76595 Beta virt. eigenvalues -- 3.76920 3.79109 3.80558 3.82109 3.84236 Beta virt. eigenvalues -- 3.85847 3.86818 3.89181 3.89905 3.91591 Beta virt. eigenvalues -- 3.93982 3.95543 3.95726 3.98243 3.98682 Beta virt. eigenvalues -- 3.99503 4.00796 4.01205 4.02172 4.02880 Beta virt. eigenvalues -- 4.05507 4.06472 4.06848 4.08330 4.09131 Beta virt. eigenvalues -- 4.09603 4.11686 4.11968 4.13428 4.15204 Beta virt. eigenvalues -- 4.17556 4.19106 4.20915 4.22041 4.22760 Beta virt. eigenvalues -- 4.23689 4.26136 4.27354 4.29707 4.31139 Beta virt. eigenvalues -- 4.32116 4.32787 4.36483 4.37380 4.38204 Beta virt. eigenvalues -- 4.39844 4.40873 4.43664 4.46862 4.47452 Beta virt. eigenvalues -- 4.48470 4.49166 4.50573 4.51744 4.54348 Beta virt. eigenvalues -- 4.56133 4.57023 4.58138 4.59776 4.60810 Beta virt. eigenvalues -- 4.60860 4.63216 4.64578 4.66461 4.68732 Beta virt. eigenvalues -- 4.70554 4.70983 4.72272 4.72902 4.74196 Beta virt. eigenvalues -- 4.76170 4.77883 4.78868 4.81498 4.83065 Beta virt. eigenvalues -- 4.85901 4.86920 4.89263 4.90481 4.93417 Beta virt. eigenvalues -- 4.93968 4.96098 4.99903 5.00495 5.01194 Beta virt. eigenvalues -- 5.02284 5.03381 5.04994 5.06845 5.08878 Beta virt. eigenvalues -- 5.10224 5.11238 5.12431 5.14369 5.16140 Beta virt. eigenvalues -- 5.16790 5.17983 5.18482 5.22319 5.23097 Beta virt. eigenvalues -- 5.24365 5.26098 5.27230 5.27890 5.31070 Beta virt. eigenvalues -- 5.33096 5.35480 5.38072 5.40455 5.41936 Beta virt. eigenvalues -- 5.44467 5.46800 5.49666 5.51339 5.54388 Beta virt. eigenvalues -- 5.58846 5.59017 5.61909 5.63009 5.65764 Beta virt. eigenvalues -- 5.68410 5.76261 5.78563 5.81270 5.83227 Beta virt. eigenvalues -- 5.87677 5.88443 5.90904 5.92138 5.92324 Beta virt. eigenvalues -- 5.95836 5.97089 5.99455 6.02416 6.06743 Beta virt. eigenvalues -- 6.09228 6.14839 6.24129 6.25645 6.26234 Beta virt. eigenvalues -- 6.27322 6.30020 6.31487 6.36710 6.40272 Beta virt. eigenvalues -- 6.42199 6.44490 6.45967 6.50173 6.52320 Beta virt. eigenvalues -- 6.54312 6.55786 6.55991 6.58321 6.63515 Beta virt. eigenvalues -- 6.63825 6.68042 6.68729 6.69612 6.73283 Beta virt. eigenvalues -- 6.74892 6.80169 6.81984 6.83208 6.83740 Beta virt. eigenvalues -- 6.86167 6.90950 6.93363 6.94989 6.97685 Beta virt. eigenvalues -- 7.02105 7.04051 7.06438 7.09325 7.15889 Beta virt. eigenvalues -- 7.16879 7.18006 7.20028 7.22384 7.28440 Beta virt. eigenvalues -- 7.30170 7.36863 7.45243 7.47369 7.54290 Beta virt. eigenvalues -- 7.66963 7.78698 7.80468 7.92629 8.14978 Beta virt. eigenvalues -- 8.30281 8.32307 13.25142 14.52757 14.94745 Beta virt. eigenvalues -- 15.32415 17.18832 17.41557 17.76680 18.04090 Beta virt. eigenvalues -- 18.66026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.341205 0.313578 -0.026153 -0.026036 0.028561 0.005257 2 C 0.313578 6.041819 0.419655 0.428596 -0.103124 -0.078606 3 H -0.026153 0.419655 0.400299 0.032639 -0.040672 -0.012602 4 H -0.026036 0.428596 0.032639 0.386156 -0.028847 -0.033096 5 C 0.028561 -0.103124 -0.040672 -0.028847 5.811979 0.295265 6 H 0.005257 -0.078606 -0.012602 -0.033096 0.295265 0.528733 7 C -0.002641 0.080071 -0.012814 -0.000322 -0.145045 -0.018370 8 H 0.004410 0.019490 -0.001327 -0.003356 -0.127204 0.000653 9 H 0.006884 -0.069571 -0.034987 -0.004390 -0.047477 0.012009 10 C -0.008353 -0.039254 0.007393 -0.002046 0.062349 0.032828 11 H 0.000831 -0.018199 -0.001446 0.000380 0.047828 -0.015418 12 C -0.001373 0.016813 0.003310 0.000314 -0.029968 0.006105 13 H -0.000117 -0.000469 -0.000034 -0.000095 0.003993 0.001034 14 H 0.000281 0.001578 0.000400 0.000060 0.004413 -0.000016 15 H -0.000631 0.000271 0.000456 0.000062 -0.000505 0.000294 16 O -0.006069 0.037623 0.013293 0.032412 -0.200883 -0.101539 17 O -0.001251 -0.009944 -0.000495 0.001492 -0.130773 0.034028 18 H 0.000349 -0.000512 -0.000754 -0.000813 0.007495 0.017477 19 O 0.005204 -0.012680 -0.000716 -0.003277 -0.011171 0.005131 20 O -0.002867 0.000430 0.000385 0.000660 0.010883 -0.002477 7 8 9 10 11 12 1 H -0.002641 0.004410 0.006884 -0.008353 0.000831 -0.001373 2 C 0.080071 0.019490 -0.069571 -0.039254 -0.018199 0.016813 3 H -0.012814 -0.001327 -0.034987 0.007393 -0.001446 0.003310 4 H -0.000322 -0.003356 -0.004390 -0.002046 0.000380 0.000314 5 C -0.145045 -0.127204 -0.047477 0.062349 0.047828 -0.029968 6 H -0.018370 0.000653 0.012009 0.032828 -0.015418 0.006105 7 C 5.959589 0.423125 0.263976 -0.084859 -0.067614 0.035218 8 H 0.423125 0.534017 -0.077224 -0.035014 -0.038886 0.037145 9 H 0.263976 -0.077224 0.798626 -0.055094 0.063000 -0.116896 10 C -0.084859 -0.035014 -0.055094 5.691717 0.346020 -0.221698 11 H -0.067614 -0.038886 0.063000 0.346020 0.648625 -0.212856 12 C 0.035218 0.037145 -0.116896 -0.221698 -0.212856 6.243023 13 H -0.008820 -0.010852 0.000633 0.025134 0.008050 0.383518 14 H -0.006108 0.006889 -0.037472 -0.042692 -0.022319 0.411120 15 H -0.008576 0.004007 -0.007900 -0.052042 -0.028960 0.465636 16 O 0.068724 0.049378 0.021125 -0.007496 -0.000471 -0.004830 17 O 0.094658 -0.066398 -0.017195 -0.006976 -0.006264 0.007504 18 H -0.014005 0.008730 0.000570 0.003281 0.000342 -0.000435 19 O 0.028342 0.009690 -0.022985 -0.054833 -0.080163 0.102077 20 O -0.007529 -0.004188 -0.001169 -0.129843 0.052566 0.012495 13 14 15 16 17 18 1 H -0.000117 0.000281 -0.000631 -0.006069 -0.001251 0.000349 2 C -0.000469 0.001578 0.000271 0.037623 -0.009944 -0.000512 3 H -0.000034 0.000400 0.000456 0.013293 -0.000495 -0.000754 4 H -0.000095 0.000060 0.000062 0.032412 0.001492 -0.000813 5 C 0.003993 0.004413 -0.000505 -0.200883 -0.130773 0.007495 6 H 0.001034 -0.000016 0.000294 -0.101539 0.034028 0.017477 7 C -0.008820 -0.006108 -0.008576 0.068724 0.094658 -0.014005 8 H -0.010852 0.006889 0.004007 0.049378 -0.066398 0.008730 9 H 0.000633 -0.037472 -0.007900 0.021125 -0.017195 0.000570 10 C 0.025134 -0.042692 -0.052042 -0.007496 -0.006976 0.003281 11 H 0.008050 -0.022319 -0.028960 -0.000471 -0.006264 0.000342 12 C 0.383518 0.411120 0.465636 -0.004830 0.007504 -0.000435 13 H 0.353961 -0.005211 -0.007640 -0.000694 -0.000229 -0.000241 14 H -0.005211 0.421467 -0.007984 -0.000318 0.000316 -0.000013 15 H -0.007640 -0.007984 0.380054 -0.000337 0.000510 -0.000029 16 O -0.000694 -0.000318 -0.000337 8.733529 -0.122645 0.002719 17 O -0.000229 0.000316 0.000510 -0.122645 8.382484 0.152860 18 H -0.000241 -0.000013 -0.000029 0.002719 0.152860 0.658752 19 O -0.005054 0.029527 0.000119 0.003523 -0.000474 0.000124 20 O -0.000505 0.008269 -0.006573 -0.000614 0.000036 0.000026 19 20 1 H 0.005204 -0.002867 2 C -0.012680 0.000430 3 H -0.000716 0.000385 4 H -0.003277 0.000660 5 C -0.011171 0.010883 6 H 0.005131 -0.002477 7 C 0.028342 -0.007529 8 H 0.009690 -0.004188 9 H -0.022985 -0.001169 10 C -0.054833 -0.129843 11 H -0.080163 0.052566 12 C 0.102077 0.012495 13 H -0.005054 -0.000505 14 H 0.029527 0.008269 15 H 0.000119 -0.006573 16 O 0.003523 -0.000614 17 O -0.000474 0.000036 18 H 0.000124 0.000026 19 O 8.466894 -0.241564 20 O -0.241564 8.708400 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000564 0.000985 0.000273 -0.000862 -0.000446 0.000059 2 C 0.000985 0.005447 0.000145 -0.005691 -0.005014 0.001698 3 H 0.000273 0.000145 -0.000331 -0.000498 -0.000677 0.000078 4 H -0.000862 -0.005691 -0.000498 0.005926 0.001955 -0.001231 5 C -0.000446 -0.005014 -0.000677 0.001955 0.014725 -0.001012 6 H 0.000059 0.001698 0.000078 -0.001231 -0.001012 0.003662 7 C 0.000178 0.005009 0.000762 -0.000622 -0.008271 -0.000107 8 H 0.000379 0.001496 -0.000317 -0.000437 -0.001948 0.001116 9 H -0.000697 -0.001986 0.000680 0.001059 0.007529 -0.000281 10 C -0.000413 -0.004062 -0.000139 0.001836 -0.002142 -0.005706 11 H -0.000390 -0.001107 0.000256 0.000182 -0.003291 -0.000412 12 C 0.000068 -0.000701 -0.000314 -0.000085 0.002810 -0.000127 13 H 0.000013 0.000168 0.000021 -0.000040 -0.000131 0.000129 14 H -0.000071 -0.000495 -0.000064 -0.000010 -0.000239 -0.000053 15 H 0.000027 -0.000134 -0.000042 0.000056 0.000707 -0.000136 16 O 0.000311 0.000745 -0.000103 -0.000430 -0.000986 0.000208 17 O -0.000055 -0.000441 0.000000 0.000194 -0.000585 -0.000549 18 H 0.000013 0.000185 0.000017 -0.000059 0.000343 0.000179 19 O 0.000402 0.005555 0.000484 -0.002239 -0.006165 0.003243 20 O 0.000056 -0.000044 0.000075 0.000476 -0.001327 -0.000471 7 8 9 10 11 12 1 H 0.000178 0.000379 -0.000697 -0.000413 -0.000390 0.000068 2 C 0.005009 0.001496 -0.001986 -0.004062 -0.001107 -0.000701 3 H 0.000762 -0.000317 0.000680 -0.000139 0.000256 -0.000314 4 H -0.000622 -0.000437 0.001059 0.001836 0.000182 -0.000085 5 C -0.008271 -0.001948 0.007529 -0.002142 -0.003291 0.002810 6 H -0.000107 0.001116 -0.000281 -0.005706 -0.000412 -0.000127 7 C 0.025321 0.001796 -0.006943 -0.010567 -0.003221 -0.006702 8 H 0.001796 0.003236 0.000834 -0.000578 0.001243 -0.008484 9 H -0.006943 0.000834 -0.003699 -0.006421 -0.001225 0.009641 10 C -0.010567 -0.000578 -0.006421 -0.032589 -0.008172 0.030320 11 H -0.003221 0.001243 -0.001225 -0.008172 0.021875 0.004979 12 C -0.006702 -0.008484 0.009641 0.030320 0.004979 0.001037 13 H -0.000046 0.000861 -0.000596 -0.006032 -0.000552 0.003898 14 H 0.002134 -0.001153 0.002797 0.006580 0.002947 -0.008365 15 H -0.001603 -0.001099 0.000956 0.009479 0.001084 -0.003787 16 O 0.000438 0.001065 -0.001005 -0.000802 -0.000241 -0.000373 17 O 0.000847 -0.000626 0.000295 0.000741 0.000189 -0.000012 18 H -0.000672 0.000323 -0.000155 -0.000199 -0.000044 0.000029 19 O 0.008534 0.002971 -0.001743 0.032948 -0.013346 -0.028235 20 O 0.000363 -0.000203 -0.000213 -0.011736 0.004026 0.009646 13 14 15 16 17 18 1 H 0.000013 -0.000071 0.000027 0.000311 -0.000055 0.000013 2 C 0.000168 -0.000495 -0.000134 0.000745 -0.000441 0.000185 3 H 0.000021 -0.000064 -0.000042 -0.000103 0.000000 0.000017 4 H -0.000040 -0.000010 0.000056 -0.000430 0.000194 -0.000059 5 C -0.000131 -0.000239 0.000707 -0.000986 -0.000585 0.000343 6 H 0.000129 -0.000053 -0.000136 0.000208 -0.000549 0.000179 7 C -0.000046 0.002134 -0.001603 0.000438 0.000847 -0.000672 8 H 0.000861 -0.001153 -0.001099 0.001065 -0.000626 0.000323 9 H -0.000596 0.002797 0.000956 -0.001005 0.000295 -0.000155 10 C -0.006032 0.006580 0.009479 -0.000802 0.000741 -0.000199 11 H -0.000552 0.002947 0.001084 -0.000241 0.000189 -0.000044 12 C 0.003898 -0.008365 -0.003787 -0.000373 -0.000012 0.000029 13 H 0.000305 0.001351 0.000837 0.000052 -0.000032 0.000008 14 H 0.001351 -0.001068 -0.002147 -0.000090 0.000005 0.000005 15 H 0.000837 -0.002147 -0.004175 -0.000037 0.000013 -0.000003 16 O 0.000052 -0.000090 -0.000037 0.000536 -0.000176 0.000198 17 O -0.000032 0.000005 0.000013 -0.000176 0.000473 -0.000231 18 H 0.000008 0.000005 -0.000003 0.000198 -0.000231 0.000064 19 O 0.001402 0.000127 -0.008239 0.000641 -0.000216 0.000019 20 O -0.000210 -0.002069 0.004905 -0.000079 0.000040 -0.000008 19 20 1 H 0.000402 0.000056 2 C 0.005555 -0.000044 3 H 0.000484 0.000075 4 H -0.002239 0.000476 5 C -0.006165 -0.001327 6 H 0.003243 -0.000471 7 C 0.008534 0.000363 8 H 0.002971 -0.000203 9 H -0.001743 -0.000213 10 C 0.032948 -0.011736 11 H -0.013346 0.004026 12 C -0.028235 0.009646 13 H 0.001402 -0.000210 14 H 0.000127 -0.002069 15 H -0.008239 0.004905 16 O 0.000641 -0.000079 17 O -0.000216 0.000040 18 H 0.000019 -0.000008 19 O 0.434289 -0.148069 20 O -0.148069 0.858179 Mulliken charges and spin densities: 1 2 1 H 0.368929 0.000395 2 C -1.027562 0.001758 3 H 0.254169 0.000304 4 H 0.219507 -0.000520 5 C 0.592902 -0.004166 6 H 0.323311 0.000288 7 C -0.577000 0.006628 8 H 0.266914 0.000476 9 H 0.325536 -0.001174 10 C 0.571477 -0.007655 11 H 0.324953 0.004779 12 C -1.136222 0.005244 13 H 0.263638 0.001407 14 H 0.237813 0.000122 15 H 0.269766 -0.003337 16 O -0.516431 -0.000129 17 O -0.311244 -0.000126 18 H 0.164078 0.000009 19 O -0.217714 0.282362 20 O -0.396821 0.713337 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.184956 0.001937 5 C 0.916212 -0.003878 7 C 0.015450 0.005930 10 C 0.896430 -0.002876 12 C -0.365005 0.003436 16 O -0.516431 -0.000129 17 O -0.147166 -0.000116 19 O -0.217714 0.282362 20 O -0.396821 0.713337 Electronic spatial extent (au): = 1599.3231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4331 Y= -1.2632 Z= -0.7606 Tot= 2.0562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2841 YY= -54.7431 ZZ= -52.7371 XY= -5.9781 XZ= 6.6909 YZ= 0.9037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6960 YY= 0.8450 ZZ= 2.8510 XY= -5.9781 XZ= 6.6909 YZ= 0.9037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.2737 YYY= 0.9055 ZZZ= -3.9395 XYY= -2.3803 XXY= -15.1939 XXZ= -16.5639 XZZ= -7.7942 YZZ= -0.6272 YYZ= -1.5063 XYZ= -2.3891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1236.8858 YYYY= -508.1562 ZZZZ= -135.7781 XXXY= 15.4806 XXXZ= 94.5714 YYYX= 10.9143 YYYZ= 2.0452 ZZZX= 9.9810 ZZZY= 2.7241 XXYY= -312.6286 XXZZ= -222.5832 YYZZ= -109.3761 XXYZ= 18.5167 YYXZ= 4.0175 ZZXY= 10.7694 N-N= 4.875367740117D+02 E-N=-2.141866519838D+03 KE= 4.946871730700D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00010 0.43563 0.15545 0.14531 2 C(13) 0.00084 0.94693 0.33789 0.31586 3 H(1) 0.00001 0.03582 0.01278 0.01195 4 H(1) 0.00006 0.27222 0.09713 0.09080 5 C(13) -0.00022 -0.25165 -0.08980 -0.08394 6 H(1) 0.00003 0.12560 0.04482 0.04190 7 C(13) 0.00040 0.45035 0.16070 0.15022 8 H(1) -0.00036 -1.61549 -0.57645 -0.53887 9 H(1) -0.00015 -0.64849 -0.23140 -0.21631 10 C(13) -0.00975 -10.96122 -3.91123 -3.65627 11 H(1) 0.00240 10.74761 3.83502 3.58502 12 C(13) 0.00544 6.11461 2.18184 2.03961 13 H(1) -0.00003 -0.11813 -0.04215 -0.03941 14 H(1) -0.00017 -0.75492 -0.26937 -0.25181 15 H(1) -0.00027 -1.22345 -0.43656 -0.40810 16 O(17) -0.00003 0.02003 0.00715 0.00668 17 O(17) -0.00006 0.03635 0.01297 0.01212 18 H(1) 0.00000 -0.01054 -0.00376 -0.00352 19 O(17) 0.04016 -24.34471 -8.68680 -8.12052 20 O(17) 0.03820 -23.15637 -8.26277 -7.72414 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006042 -0.000600 -0.005442 2 Atom 0.005809 -0.002750 -0.003059 3 Atom 0.002344 -0.001572 -0.000773 4 Atom 0.002319 -0.000866 -0.001453 5 Atom 0.005986 -0.003055 -0.002931 6 Atom 0.005059 -0.002891 -0.002168 7 Atom 0.005276 -0.002005 -0.003270 8 Atom 0.001854 0.000265 -0.002119 9 Atom 0.002978 -0.002503 -0.000475 10 Atom 0.001455 0.009231 -0.010686 11 Atom 0.000928 0.004463 -0.005391 12 Atom -0.001095 0.015979 -0.014883 13 Atom -0.002002 0.005548 -0.003547 14 Atom -0.004887 0.004080 0.000807 15 Atom -0.005576 0.012988 -0.007412 16 Atom 0.001899 -0.000916 -0.000982 17 Atom 0.001285 -0.000526 -0.000759 18 Atom 0.000989 -0.000436 -0.000553 19 Atom 0.114414 -0.250728 0.136314 20 Atom 0.236536 -0.500781 0.264245 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007511 -0.002497 0.001267 2 Atom -0.002643 -0.002169 0.000479 3 Atom -0.001408 -0.002132 0.000641 4 Atom -0.001636 -0.000178 -0.000024 5 Atom 0.001251 -0.000309 0.000177 6 Atom 0.001011 0.002226 0.000295 7 Atom 0.005963 -0.004327 -0.002041 8 Atom 0.003353 -0.000823 -0.000706 9 Atom 0.003315 -0.004955 -0.002565 10 Atom 0.010019 -0.001505 0.000420 11 Atom 0.011959 0.005511 0.008417 12 Atom -0.013313 0.000624 -0.004955 13 Atom 0.002333 0.000071 -0.000344 14 Atom 0.000282 0.000127 -0.006478 15 Atom -0.002794 -0.001061 -0.002962 16 Atom 0.000596 -0.000275 -0.000053 17 Atom 0.000844 0.000059 0.000018 18 Atom 0.000478 0.000187 0.000057 19 Atom -0.672410 0.977335 -0.698576 20 Atom -1.336251 1.784207 -1.328994 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0061 -3.232 -1.153 -1.078 0.3735 0.3111 0.8739 1 H(1) Bbb -0.0053 -2.847 -1.016 -0.950 0.4176 0.7848 -0.4578 Bcc 0.0114 6.079 2.169 2.028 0.8283 -0.5360 -0.1632 Baa -0.0037 -0.490 -0.175 -0.164 0.3318 0.5727 0.7496 2 C(13) Bbb -0.0034 -0.455 -0.162 -0.152 0.0753 0.7760 -0.6262 Bcc 0.0070 0.946 0.337 0.315 0.9404 -0.2642 -0.2144 Baa -0.0020 -1.085 -0.387 -0.362 0.3803 0.9067 0.1821 3 H(1) Bbb -0.0018 -0.978 -0.349 -0.326 0.3425 -0.3210 0.8830 Bcc 0.0039 2.063 0.736 0.688 0.8591 -0.2734 -0.4327 Baa -0.0016 -0.860 -0.307 -0.287 0.3497 0.7841 0.5128 4 H(1) Bbb -0.0014 -0.749 -0.267 -0.250 -0.1718 -0.4844 0.8578 Bcc 0.0030 1.609 0.574 0.537 0.9210 -0.3880 -0.0347 Baa -0.0033 -0.448 -0.160 -0.150 -0.1325 0.8705 -0.4741 5 C(13) Bbb -0.0028 -0.379 -0.135 -0.126 -0.0364 0.4737 0.8799 Bcc 0.0062 0.827 0.295 0.276 0.9905 0.1339 -0.0311 Baa -0.0030 -1.611 -0.575 -0.537 -0.1047 0.9920 -0.0707 6 H(1) Bbb -0.0028 -1.493 -0.533 -0.498 -0.2770 0.0392 0.9601 Bcc 0.0058 3.104 1.107 1.035 0.9552 0.1201 0.2706 Baa -0.0055 -0.742 -0.265 -0.247 -0.5631 0.6886 -0.4570 7 C(13) Bbb -0.0048 -0.641 -0.229 -0.214 0.0204 0.5644 0.8253 Bcc 0.0103 1.382 0.493 0.461 0.8261 0.4553 -0.3319 Baa -0.0024 -1.282 -0.458 -0.428 -0.5358 0.7669 0.3534 8 H(1) Bbb -0.0023 -1.214 -0.433 -0.405 0.3374 -0.1892 0.9221 Bcc 0.0047 2.496 0.891 0.833 0.7740 0.6133 -0.1574 Baa -0.0042 -2.267 -0.809 -0.756 0.0563 0.7899 0.6107 9 H(1) Bbb -0.0039 -2.079 -0.742 -0.693 0.6526 -0.4920 0.5762 Bcc 0.0081 4.346 1.551 1.450 0.7556 0.3661 -0.5432 Baa -0.0111 -1.487 -0.531 -0.496 0.2181 -0.1276 0.9675 10 C(13) Bbb -0.0050 -0.674 -0.240 -0.225 0.7951 -0.5516 -0.2520 Bcc 0.0161 2.160 0.771 0.721 0.5659 0.8243 -0.0189 Baa -0.0107 -5.695 -2.032 -1.900 0.3543 -0.6524 0.6699 11 H(1) Bbb -0.0082 -4.384 -1.564 -1.462 0.7251 -0.2607 -0.6374 Bcc 0.0189 10.079 3.597 3.362 0.5905 0.7116 0.3807 Baa -0.0159 -2.131 -0.760 -0.711 0.1514 0.2134 0.9652 12 C(13) Bbb -0.0079 -1.065 -0.380 -0.355 0.8694 0.4358 -0.2328 Bcc 0.0238 3.196 1.140 1.066 -0.4703 0.8744 -0.1195 Baa -0.0036 -1.913 -0.683 -0.638 -0.1586 0.0775 0.9843 13 H(1) Bbb -0.0026 -1.406 -0.502 -0.469 0.9490 -0.2632 0.1737 Bcc 0.0062 3.319 1.184 1.107 0.2726 0.9616 -0.0318 Baa -0.0050 -2.661 -0.950 -0.888 0.9396 -0.2179 -0.2641 14 H(1) Bbb -0.0041 -2.208 -0.788 -0.737 0.3422 0.5744 0.7436 Bcc 0.0091 4.869 1.738 1.624 0.0103 0.7891 -0.6142 Baa -0.0086 -4.589 -1.638 -1.531 0.4689 0.1793 0.8648 15 H(1) Bbb -0.0052 -2.755 -0.983 -0.919 0.8729 0.0553 -0.4847 Bcc 0.0138 7.344 2.621 2.450 -0.1347 0.9822 -0.1306 Baa -0.0010 0.075 0.027 0.025 -0.2066 0.9736 -0.0970 16 O(17) Bbb -0.0010 0.073 0.026 0.024 0.0705 0.1137 0.9910 Bcc 0.0020 -0.148 -0.053 -0.049 0.9759 0.1979 -0.0921 Baa -0.0009 0.062 0.022 0.021 -0.3672 0.9288 0.0491 17 O(17) Bbb -0.0008 0.055 0.020 0.018 -0.0059 -0.0551 0.9985 Bcc 0.0016 -0.117 -0.042 -0.039 0.9301 0.3664 0.0257 Baa -0.0006 -0.310 -0.111 -0.104 -0.2877 0.9572 -0.0307 18 H(1) Bbb -0.0006 -0.307 -0.109 -0.102 -0.1176 -0.0035 0.9930 Bcc 0.0012 0.617 0.220 0.206 0.9505 0.2893 0.1136 Baa -0.8534 61.754 22.035 20.599 -0.6690 0.1062 0.7356 19 O(17) Bbb -0.7550 54.628 19.493 18.222 0.4073 0.8803 0.2433 Bcc 1.6084 -116.381 -41.528 -38.821 0.6217 -0.4624 0.6322 Baa -1.5375 111.254 39.698 37.110 0.7772 0.2782 -0.5644 20 O(17) Bbb -1.5007 108.590 38.748 36.222 0.0913 0.8377 0.5385 Bcc 3.0382 -219.844 -78.446 -73.332 0.6226 -0.4700 0.6256 --------------------------------------------------------------------------------- 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 0.003300194 -0.001756524 -0.000543118 2 6 -0.000450211 -0.001150769 0.000470480 3 1 -0.000648205 -0.000774592 0.003729302 4 1 -0.002643809 -0.002781974 -0.001528910 5 6 0.004568449 -0.001137861 -0.001692299 6 1 -0.000224715 0.000043277 -0.003420628 7 6 -0.000549981 0.000414155 0.000701720 8 1 -0.001574946 0.003338958 -0.000011249 9 1 0.000076095 -0.000331673 0.003611029 10 6 -0.002889261 0.004761736 -0.001575187 11 1 0.000153593 -0.000127632 -0.003231929 12 6 0.001092244 0.000414624 0.000294439 13 1 -0.001180310 0.003805650 -0.000798804 14 1 0.000783147 0.000315505 0.003823763 15 1 0.003669566 0.000210772 -0.001287612 16 8 -0.004688808 -0.012502558 0.008634588 17 8 0.005278654 0.018122199 -0.000806418 18 1 -0.009355898 -0.002785158 -0.006843016 19 8 -0.011229486 -0.002955947 0.012950743 20 8 0.016513686 -0.005122187 -0.012476894 ------------------------------------------------------------------- Cartesian Forces: Max 0.018122199 RMS 0.005344899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021268042 RMS 0.003900023 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 --- 0.00247 0.00409 0.00423 0.00454 0.00484 Eigenvalues --- 0.00622 0.01171 0.03244 0.03911 0.03951 Eigenvalues --- 0.04800 0.04898 0.04941 0.05634 0.05641 Eigenvalues --- 0.05710 0.05767 0.07755 0.07834 0.08767 Eigenvalues --- 0.12538 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16790 0.16815 Eigenvalues --- 0.19304 0.19389 0.21993 0.25000 0.25000 Eigenvalues --- 0.28590 0.29706 0.29803 0.30027 0.33672 Eigenvalues --- 0.33902 0.34141 0.34141 0.34155 0.34195 Eigenvalues --- 0.34196 0.34262 0.34345 0.34435 0.34467 Eigenvalues --- 0.36805 0.39674 0.52545 0.61288 RFO step: Lambda=-3.60124391D-03 EMin= 2.47401465D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03138228 RMS(Int)= 0.00066274 Iteration 2 RMS(Cart)= 0.00060776 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 -0.00375 0.00000 -0.01079 -0.01079 2.05523 R2 2.07093 -0.00380 0.00000 -0.01102 -0.01102 2.05991 R3 2.06891 -0.00410 0.00000 -0.01185 -0.01185 2.05706 R4 2.88554 -0.00676 0.00000 -0.02247 -0.02247 2.86306 R5 2.07887 -0.00338 0.00000 -0.00994 -0.00994 2.06893 R6 2.90867 -0.00701 0.00000 -0.02420 -0.02420 2.88447 R7 2.71998 -0.00920 0.00000 -0.02298 -0.02298 2.69700 R8 2.07003 -0.00368 0.00000 -0.01064 -0.01064 2.05939 R9 2.07496 -0.00360 0.00000 -0.01051 -0.01051 2.06445 R10 2.88359 -0.00727 0.00000 -0.02411 -0.02411 2.85947 R11 2.07001 -0.00321 0.00000 -0.00928 -0.00928 2.06073 R12 2.87909 -0.00674 0.00000 -0.02217 -0.02217 2.85692 R13 2.79849 -0.00950 0.00000 -0.02729 -0.02729 2.77120 R14 2.07069 -0.00403 0.00000 -0.01168 -0.01168 2.05901 R15 2.07093 -0.00386 0.00000 -0.01118 -0.01118 2.05975 R16 2.06752 -0.00386 0.00000 -0.01111 -0.01111 2.05641 R17 2.76142 -0.01759 0.00000 -0.04734 -0.04734 2.71408 R18 1.84081 -0.01191 0.00000 -0.02251 -0.02251 1.81830 R19 2.49935 -0.02127 0.00000 -0.03450 -0.03450 2.46485 A1 1.88940 0.00051 0.00000 0.00246 0.00245 1.89185 A2 1.90083 0.00047 0.00000 0.00333 0.00333 1.90416 A3 1.91899 -0.00038 0.00000 -0.00240 -0.00241 1.91658 A4 1.89525 0.00066 0.00000 0.00425 0.00425 1.89949 A5 1.92861 -0.00078 0.00000 -0.00502 -0.00503 1.92358 A6 1.92997 -0.00044 0.00000 -0.00233 -0.00234 1.92763 A7 1.92307 0.00029 0.00000 0.00043 0.00040 1.92348 A8 2.00449 -0.00121 0.00000 -0.00794 -0.00795 1.99655 A9 1.81199 0.00065 0.00000 0.00349 0.00348 1.81547 A10 1.91503 0.00023 0.00000 -0.00111 -0.00112 1.91391 A11 1.88085 0.00004 0.00000 0.00595 0.00595 1.88680 A12 1.92262 0.00009 0.00000 0.00029 0.00030 1.92292 A13 1.87757 0.00050 0.00000 0.00304 0.00304 1.88061 A14 1.92004 0.00054 0.00000 0.00123 0.00121 1.92125 A15 2.01568 -0.00167 0.00000 -0.00893 -0.00894 2.00674 A16 1.86694 -0.00005 0.00000 0.00497 0.00496 1.87190 A17 1.86010 0.00040 0.00000 0.00159 0.00160 1.86170 A18 1.91651 0.00037 0.00000 -0.00074 -0.00075 1.91575 A19 1.94197 0.00016 0.00000 -0.00018 -0.00018 1.94179 A20 1.98686 -0.00082 0.00000 -0.00606 -0.00606 1.98080 A21 1.86476 0.00004 0.00000 -0.00116 -0.00116 1.86360 A22 1.93253 0.00029 0.00000 0.00211 0.00210 1.93462 A23 1.83510 0.00010 0.00000 0.00529 0.00528 1.84038 A24 1.89431 0.00030 0.00000 0.00084 0.00083 1.89514 A25 1.91653 -0.00047 0.00000 -0.00284 -0.00284 1.91368 A26 1.93587 -0.00077 0.00000 -0.00496 -0.00497 1.93090 A27 1.92447 -0.00049 0.00000 -0.00276 -0.00277 1.92170 A28 1.89278 0.00057 0.00000 0.00302 0.00301 1.89579 A29 1.89284 0.00055 0.00000 0.00388 0.00388 1.89672 A30 1.90052 0.00066 0.00000 0.00400 0.00399 1.90451 A31 1.88151 -0.00239 0.00000 -0.00942 -0.00942 1.87209 A32 1.74188 -0.00057 0.00000 -0.00349 -0.00349 1.73839 A33 1.95676 -0.00376 0.00000 -0.01481 -0.01481 1.94195 D1 -1.12335 0.00025 0.00000 0.00476 0.00476 -1.11859 D2 1.04968 -0.00014 0.00000 -0.00244 -0.00243 1.04725 D3 -3.13331 -0.00027 0.00000 -0.00412 -0.00413 -3.13744 D4 3.07524 0.00035 0.00000 0.00639 0.00638 3.08162 D5 -1.03492 -0.00004 0.00000 -0.00081 -0.00081 -1.03573 D6 1.06527 -0.00017 0.00000 -0.00250 -0.00250 1.06277 D7 0.97630 0.00031 0.00000 0.00586 0.00586 0.98216 D8 -3.13385 -0.00007 0.00000 -0.00134 -0.00134 -3.13519 D9 -1.03366 -0.00020 0.00000 -0.00302 -0.00303 -1.03669 D10 2.71616 0.00042 0.00000 0.01198 0.01198 2.72814 D11 0.68848 -0.00010 0.00000 0.00370 0.00370 0.69218 D12 -1.49266 0.00025 0.00000 0.01062 0.01061 -1.48205 D13 -1.38977 0.00007 0.00000 0.00564 0.00565 -1.38411 D14 2.86574 -0.00044 0.00000 -0.00263 -0.00263 2.86311 D15 0.68460 -0.00009 0.00000 0.00428 0.00429 0.68888 D16 0.67814 0.00031 0.00000 0.01244 0.01244 0.69058 D17 -1.34954 -0.00020 0.00000 0.00417 0.00416 -1.34538 D18 2.75250 0.00015 0.00000 0.01108 0.01108 2.76358 D19 2.98224 0.00055 0.00000 0.00324 0.00325 2.98549 D20 0.94252 -0.00012 0.00000 -0.00155 -0.00155 0.94097 D21 -1.14624 -0.00046 0.00000 -0.00398 -0.00398 -1.15022 D22 -0.80506 -0.00016 0.00000 -0.00309 -0.00308 -0.80814 D23 -3.00339 -0.00003 0.00000 -0.00094 -0.00093 -3.00432 D24 1.18898 0.00006 0.00000 0.00244 0.00244 1.19142 D25 1.27894 -0.00026 0.00000 -0.00355 -0.00355 1.27539 D26 -0.91939 -0.00012 0.00000 -0.00140 -0.00140 -0.92079 D27 -3.01021 -0.00003 0.00000 0.00198 0.00198 -3.00823 D28 -2.98803 0.00009 0.00000 0.00278 0.00278 -2.98525 D29 1.09683 0.00023 0.00000 0.00493 0.00492 1.10175 D30 -0.99399 0.00031 0.00000 0.00831 0.00830 -0.98569 D31 1.13392 -0.00004 0.00000 -0.00059 -0.00059 1.13333 D32 -0.95787 0.00004 0.00000 0.00063 0.00063 -0.95724 D33 -3.06455 0.00004 0.00000 0.00070 0.00070 -3.06386 D34 -1.06938 0.00016 0.00000 0.00272 0.00272 -1.06666 D35 3.12201 0.00024 0.00000 0.00394 0.00394 3.12595 D36 1.01533 0.00024 0.00000 0.00401 0.00401 1.01934 D37 -3.07524 -0.00028 0.00000 -0.00526 -0.00526 -3.08050 D38 1.11616 -0.00021 0.00000 -0.00404 -0.00404 1.11211 D39 -0.99052 -0.00021 0.00000 -0.00397 -0.00398 -0.99450 D40 -2.81854 -0.00042 0.00000 -0.01095 -0.01095 -2.82949 D41 -0.75332 -0.00017 0.00000 -0.00911 -0.00911 -0.76243 D42 1.31521 0.00036 0.00000 -0.00345 -0.00345 1.31176 D43 -2.09003 0.00074 0.00000 0.08725 0.08725 -2.00278 Item Value Threshold Converged? Maximum Force 0.021268 0.000450 NO RMS Force 0.003900 0.000300 NO Maximum Displacement 0.162828 0.001800 NO RMS Displacement 0.031420 0.001200 NO Predicted change in Energy=-1.833316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.055900 2.261995 -0.174514 2 6 0 1.053608 1.878526 -0.375429 3 1 0 1.221622 1.904193 -1.452156 4 1 0 1.786432 2.520627 0.109975 5 6 0 1.171115 0.458322 0.139007 6 1 0 1.062942 0.440525 1.228335 7 6 0 0.186943 -0.523786 -0.490878 8 1 0 0.608707 -1.524096 -0.395360 9 1 0 0.082099 -0.316962 -1.558443 10 6 0 -1.178976 -0.564830 0.158935 11 1 0 -1.098638 -0.612467 1.245422 12 6 0 -2.062180 -1.674640 -0.364386 13 1 0 -1.629657 -2.640366 -0.104599 14 1 0 -2.152819 -1.614311 -1.448910 15 1 0 -3.052889 -1.605565 0.080493 16 8 0 2.511191 0.084911 -0.179789 17 8 0 2.767619 -1.173226 0.463710 18 1 0 3.447095 -0.898985 1.087358 19 8 0 -1.823501 0.720525 -0.129054 20 8 0 -2.824149 0.939424 0.678474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087583 0.000000 3 H 1.766154 1.090059 0.000000 4 H 1.772729 1.088551 1.771795 0.000000 5 C 2.143650 1.515068 2.150557 2.152339 0.000000 6 H 2.509954 2.154064 3.058192 2.470019 1.094831 7 C 2.806748 2.556470 2.808861 3.491109 1.526396 8 H 3.832604 3.431643 3.639457 4.242898 2.128810 9 H 2.926938 2.676475 2.498667 3.706789 2.160638 10 C 3.102748 3.352606 3.801915 4.279730 2.563233 11 H 3.407595 3.669382 4.358223 4.407851 2.742721 12 C 4.474306 4.725807 4.977414 5.712890 3.906038 13 H 5.184509 5.262475 5.531611 6.192864 4.183961 14 H 4.639857 4.861424 4.875114 5.919927 4.226798 15 H 4.968664 5.404634 5.739238 6.359667 4.701623 16 O 3.281491 2.319457 2.567430 2.557724 1.427190 17 O 4.422838 3.599331 3.940959 3.838282 2.305690 18 H 4.804615 3.947543 4.388585 3.925153 2.814559 19 O 2.431120 3.111177 3.524832 4.040931 3.018001 20 O 3.281991 4.126697 4.673182 4.907225 4.060125 6 7 8 9 10 6 H 0.000000 7 C 2.157073 0.000000 8 H 2.588909 1.089784 0.000000 9 H 3.049914 1.092458 1.757058 0.000000 10 C 2.679655 1.513168 2.103151 2.145026 0.000000 11 H 2.404478 2.162248 2.537373 3.056652 1.090494 12 C 4.095983 2.529629 2.675306 2.804817 1.511818 13 H 4.303335 2.815876 2.518110 3.231405 2.140190 14 H 4.661664 2.753463 2.957048 2.586498 2.152893 15 H 4.737519 3.463123 3.693286 3.764938 2.144955 16 O 2.051024 2.422688 2.500964 2.821822 3.762211 17 O 2.468759 2.827172 2.349896 3.469050 4.004828 18 H 2.738312 3.641455 3.262769 4.319979 4.730134 19 O 3.201946 2.391885 3.320373 2.598239 1.466454 20 O 3.957364 3.546131 4.359651 3.876672 2.288951 11 12 13 14 15 11 H 0.000000 12 C 2.155947 0.000000 13 H 2.493374 1.089583 0.000000 14 H 3.061766 1.089975 1.770214 0.000000 15 H 2.482418 1.088206 1.769366 1.774620 0.000000 16 O 3.943150 4.903654 4.957763 5.123575 5.821034 17 O 3.984152 4.925863 4.670280 5.297488 5.849110 18 H 4.557496 5.749897 5.497871 6.188973 6.615347 19 O 2.047309 2.418505 3.366565 2.702208 2.639318 20 O 2.388971 2.915731 3.854206 3.390871 2.624285 16 17 18 19 20 16 O 0.000000 17 O 1.436229 0.000000 18 H 1.857318 0.962202 0.000000 19 O 4.381340 5.001604 5.646384 0.000000 20 O 5.471076 5.981412 6.547934 1.304345 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.050060 2.262531 0.175997 2 6 0 -1.048318 1.878851 0.373753 3 1 0 -1.218659 1.901778 1.450176 4 1 0 -1.779893 2.522435 -0.111572 5 6 0 -1.165139 0.460022 -0.144619 6 1 0 -1.054609 0.445017 -1.233752 7 6 0 -0.182635 -0.524020 0.484849 8 1 0 -0.604494 -1.523949 0.385822 9 1 0 -0.080044 -0.319998 1.553172 10 6 0 1.184678 -0.563801 -0.162104 11 1 0 1.106683 -0.608596 -1.248883 12 6 0 2.066409 -1.675238 0.360251 13 1 0 1.634157 -2.640152 0.097022 14 1 0 2.154713 -1.617749 1.445121 15 1 0 3.058100 -1.605316 -0.082299 16 8 0 -2.506018 0.086200 0.170300 17 8 0 -2.761431 -1.170185 -0.477014 18 1 0 -3.439469 -0.894118 -1.101421 19 8 0 1.828967 0.720603 0.130615 20 8 0 2.831432 0.941286 -0.674171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6580886 0.8890763 0.7222237 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.9590232252 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 492.9474533578 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000588 -0.000149 -0.000061 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864999610 A.U. after 16 cycles NFock= 16 Conv=0.86D-08 -V/T= 2.0058 = 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 0.000478443 0.000453195 -0.000239741 2 6 -0.000991105 0.000764675 0.000623031 3 1 -0.000018635 0.000048918 -0.000012946 4 1 -0.000006428 0.000222594 -0.000129320 5 6 0.002610502 0.001225364 -0.002752031 6 1 -0.000102850 -0.000047922 0.000453072 7 6 0.000340910 -0.001035417 0.000578283 8 1 -0.000075498 0.000100480 -0.000219027 9 1 0.000051789 -0.000023199 -0.000047763 10 6 -0.000244512 0.002642533 -0.002346722 11 1 0.000149297 -0.000052875 0.000131970 12 6 -0.000346564 -0.000728238 0.000369490 13 1 -0.000169263 -0.000002374 -0.000104066 14 1 -0.000003711 -0.000057717 -0.000044578 15 1 -0.000113125 -0.000284125 -0.000144023 16 8 -0.002484176 -0.005420286 0.003010296 17 8 0.002654579 0.005655598 -0.001766485 18 1 -0.000162064 -0.002199758 0.000588153 19 8 -0.003800515 -0.002291534 0.005050789 20 8 0.002232923 0.001030089 -0.002998384 ------------------------------------------------------------------- Cartesian Forces: Max 0.005655598 RMS 0.001760559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005720824 RMS 0.001096345 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= -1.82D-03 DEPred=-1.83D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0441D-01 Trust test= 9.92D-01 RLast= 1.35D-01 DXMaxT set to 4.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00409 0.00423 0.00454 0.00488 Eigenvalues --- 0.00621 0.01171 0.03304 0.03949 0.03985 Eigenvalues --- 0.04824 0.04935 0.05008 0.05666 0.05683 Eigenvalues --- 0.05747 0.05798 0.07703 0.07753 0.08673 Eigenvalues --- 0.12469 0.15662 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16145 0.16712 0.16719 Eigenvalues --- 0.19204 0.19398 0.22049 0.23919 0.25051 Eigenvalues --- 0.28823 0.29739 0.29924 0.31141 0.33650 Eigenvalues --- 0.33919 0.34140 0.34144 0.34172 0.34185 Eigenvalues --- 0.34227 0.34266 0.34340 0.34440 0.35373 Eigenvalues --- 0.37014 0.40708 0.52628 0.58529 RFO step: Lambda=-5.30605497D-04 EMin= 2.48099248D-03 Quartic linear search produced a step of -0.00666. Iteration 1 RMS(Cart)= 0.02139820 RMS(Int)= 0.00018401 Iteration 2 RMS(Cart)= 0.00027263 RMS(Int)= 0.00000806 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05523 -0.00032 0.00007 -0.00259 -0.00252 2.05272 R2 2.05991 0.00001 0.00007 -0.00166 -0.00159 2.05833 R3 2.05706 0.00007 0.00008 -0.00162 -0.00154 2.05552 R4 2.86306 0.00136 0.00015 0.00107 0.00122 2.86428 R5 2.06893 0.00046 0.00007 -0.00017 -0.00010 2.06883 R6 2.88447 0.00163 0.00016 0.00194 0.00210 2.88657 R7 2.69700 0.00011 0.00015 -0.00325 -0.00310 2.69390 R8 2.05939 -0.00014 0.00007 -0.00204 -0.00197 2.05742 R9 2.06445 0.00004 0.00007 -0.00151 -0.00144 2.06301 R10 2.85947 0.00203 0.00016 0.00305 0.00321 2.86268 R11 2.06073 0.00015 0.00006 -0.00101 -0.00094 2.05979 R12 2.85692 0.00113 0.00015 0.00032 0.00047 2.85739 R13 2.77120 -0.00082 0.00018 -0.00655 -0.00637 2.76483 R14 2.05901 -0.00009 0.00008 -0.00206 -0.00198 2.05703 R15 2.05975 0.00004 0.00007 -0.00160 -0.00152 2.05823 R16 2.05641 0.00003 0.00007 -0.00163 -0.00156 2.05485 R17 2.71408 -0.00311 0.00032 -0.01565 -0.01534 2.69874 R18 1.81830 -0.00036 0.00015 -0.00414 -0.00399 1.81431 R19 2.46485 -0.00340 0.00023 -0.01080 -0.01057 2.45428 A1 1.89185 -0.00032 -0.00002 -0.00118 -0.00119 1.89066 A2 1.90416 -0.00047 -0.00002 -0.00172 -0.00175 1.90241 A3 1.91658 0.00086 0.00002 0.00551 0.00552 1.92210 A4 1.89949 -0.00015 -0.00003 -0.00134 -0.00137 1.89813 A5 1.92358 -0.00013 0.00003 -0.00194 -0.00191 1.92167 A6 1.92763 0.00019 0.00002 0.00057 0.00059 1.92822 A7 1.92348 -0.00017 0.00000 -0.00339 -0.00339 1.92009 A8 1.99655 0.00022 0.00005 0.00194 0.00197 1.99852 A9 1.81547 0.00016 -0.00002 0.00497 0.00493 1.82040 A10 1.91391 -0.00019 0.00001 -0.00413 -0.00412 1.90980 A11 1.88680 -0.00023 -0.00004 -0.00359 -0.00362 1.88318 A12 1.92292 0.00020 0.00000 0.00439 0.00436 1.92728 A13 1.88061 -0.00048 -0.00002 -0.00256 -0.00257 1.87804 A14 1.92125 -0.00049 -0.00001 -0.00027 -0.00029 1.92096 A15 2.00674 0.00168 0.00006 0.00728 0.00733 2.01407 A16 1.87190 0.00018 -0.00003 -0.00213 -0.00217 1.86973 A17 1.86170 -0.00053 -0.00001 -0.00299 -0.00299 1.85871 A18 1.91575 -0.00045 0.00001 -0.00009 -0.00010 1.91566 A19 1.94179 -0.00025 0.00000 -0.00462 -0.00464 1.93716 A20 1.98080 -0.00050 0.00004 -0.00217 -0.00216 1.97864 A21 1.86360 0.00131 0.00001 0.01152 0.01153 1.87513 A22 1.93462 0.00019 -0.00001 -0.00391 -0.00395 1.93067 A23 1.84038 -0.00028 -0.00004 -0.00092 -0.00094 1.83944 A24 1.89514 -0.00041 -0.00001 0.00101 0.00099 1.89613 A25 1.91368 0.00016 0.00002 0.00047 0.00048 1.91416 A26 1.93090 -0.00006 0.00003 -0.00129 -0.00126 1.92964 A27 1.92170 0.00046 0.00002 0.00268 0.00270 1.92440 A28 1.89579 -0.00012 -0.00002 -0.00086 -0.00088 1.89491 A29 1.89672 -0.00027 -0.00003 -0.00074 -0.00077 1.89595 A30 1.90451 -0.00018 -0.00003 -0.00031 -0.00033 1.90418 A31 1.87209 0.00572 0.00006 0.02123 0.02129 1.89338 A32 1.73839 0.00410 0.00002 0.02481 0.02483 1.76322 A33 1.94195 0.00461 0.00010 0.01599 0.01609 1.95804 D1 -1.11859 0.00001 -0.00003 0.00791 0.00788 -1.11071 D2 1.04725 -0.00021 0.00002 0.00118 0.00119 1.04844 D3 -3.13744 0.00027 0.00003 0.01098 0.01101 -3.12643 D4 3.08162 -0.00005 -0.00004 0.00713 0.00708 3.08870 D5 -1.03573 -0.00027 0.00001 0.00039 0.00040 -1.03533 D6 1.06277 0.00021 0.00002 0.01020 0.01022 1.07299 D7 0.98216 0.00010 -0.00004 0.00968 0.00964 0.99180 D8 -3.13519 -0.00012 0.00001 0.00295 0.00295 -3.13223 D9 -1.03669 0.00036 0.00002 0.01275 0.01278 -1.02391 D10 2.72814 0.00004 -0.00008 -0.01566 -0.01574 2.71240 D11 0.69218 0.00037 -0.00002 -0.01151 -0.01154 0.68064 D12 -1.48205 0.00009 -0.00007 -0.01674 -0.01681 -1.49886 D13 -1.38411 -0.00016 -0.00004 -0.02199 -0.02203 -1.40614 D14 2.86311 0.00016 0.00002 -0.01784 -0.01782 2.84529 D15 0.68888 -0.00012 -0.00003 -0.02307 -0.02310 0.66578 D16 0.69058 -0.00044 -0.00008 -0.02627 -0.02636 0.66423 D17 -1.34538 -0.00012 -0.00003 -0.02212 -0.02215 -1.36753 D18 2.76358 -0.00040 -0.00007 -0.02735 -0.02743 2.73615 D19 2.98549 -0.00035 -0.00002 -0.01369 -0.01372 2.97176 D20 0.94097 -0.00014 0.00001 -0.01067 -0.01066 0.93032 D21 -1.15022 0.00012 0.00003 -0.00603 -0.00599 -1.15621 D22 -0.80814 -0.00006 0.00002 0.01450 0.01453 -0.79360 D23 -3.00432 0.00029 0.00001 0.02527 0.02528 -2.97905 D24 1.19142 0.00022 -0.00002 0.01757 0.01755 1.20898 D25 1.27539 -0.00001 0.00002 0.01359 0.01362 1.28901 D26 -0.92079 0.00034 0.00001 0.02435 0.02436 -0.89643 D27 -3.00823 0.00027 -0.00001 0.01666 0.01664 -2.99159 D28 -2.98525 -0.00032 -0.00002 0.00941 0.00939 -2.97586 D29 1.10175 0.00003 -0.00003 0.02017 0.02014 1.12189 D30 -0.98569 -0.00004 -0.00006 0.01248 0.01241 -0.97327 D31 1.13333 -0.00059 0.00000 -0.00893 -0.00892 1.12441 D32 -0.95724 -0.00051 0.00000 -0.00735 -0.00735 -0.96460 D33 -3.06386 -0.00054 0.00000 -0.00789 -0.00789 -3.07174 D34 -1.06666 -0.00001 -0.00002 0.00218 0.00215 -1.06450 D35 3.12595 0.00007 -0.00003 0.00375 0.00372 3.12967 D36 1.01934 0.00004 -0.00003 0.00322 0.00319 1.02252 D37 -3.08050 0.00047 0.00004 0.00486 0.00489 -3.07560 D38 1.11211 0.00055 0.00003 0.00643 0.00646 1.11857 D39 -0.99450 0.00052 0.00003 0.00590 0.00592 -0.98857 D40 -2.82949 -0.00015 0.00007 -0.00840 -0.00832 -2.83781 D41 -0.76243 0.00005 0.00006 -0.00865 -0.00859 -0.77101 D42 1.31176 -0.00009 0.00002 -0.01321 -0.01321 1.29855 D43 -2.00278 0.00012 -0.00058 0.03522 0.03464 -1.96814 Item Value Threshold Converged? Maximum Force 0.005721 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.061969 0.001800 NO RMS Displacement 0.021353 0.001200 NO Predicted change in Energy=-2.683691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.083679 2.286292 -0.178139 2 6 0 1.073255 1.885866 -0.378982 3 1 0 1.241162 1.911368 -1.454879 4 1 0 1.815433 2.516173 0.105840 5 6 0 1.172887 0.461736 0.130242 6 1 0 1.057463 0.444126 1.218774 7 6 0 0.176656 -0.508372 -0.501967 8 1 0 0.596457 -1.509770 -0.422440 9 1 0 0.065000 -0.290119 -1.565783 10 6 0 -1.186836 -0.560048 0.156089 11 1 0 -1.095109 -0.609891 1.241073 12 6 0 -2.058093 -1.684391 -0.356851 13 1 0 -1.608569 -2.642226 -0.101142 14 1 0 -2.158918 -1.626617 -1.439803 15 1 0 -3.045432 -1.632164 0.095734 16 8 0 2.509538 0.071335 -0.174964 17 8 0 2.774779 -1.176127 0.467681 18 1 0 3.431020 -0.912321 1.116931 19 8 0 -1.854965 0.712145 -0.119117 20 8 0 -2.856942 0.922821 0.679890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086250 0.000000 3 H 1.763633 1.089219 0.000000 4 H 1.769876 1.087735 1.769582 0.000000 5 C 2.147203 1.515712 2.149117 2.152713 0.000000 6 H 2.508625 2.152136 3.055318 2.471137 1.094776 7 C 2.814900 2.559569 2.810046 3.493264 1.527506 8 H 3.838321 3.429222 3.631220 4.239480 2.127102 9 H 2.926397 2.675814 2.498439 3.705889 2.160833 10 C 3.134896 3.372952 3.820771 4.298753 2.571576 11 H 3.433887 3.681737 4.368417 4.419534 2.743381 12 C 4.515025 4.748954 5.002022 5.732627 3.909265 13 H 5.211519 5.270009 5.539747 6.194814 4.174281 14 H 4.683151 4.889767 4.906945 5.945350 4.234050 15 H 5.022016 5.437414 5.773726 6.390368 4.709546 16 O 3.284941 2.323157 2.575400 2.556925 1.425552 17 O 4.432545 3.603862 3.947258 3.832017 2.315711 18 H 4.807601 3.953058 4.402603 3.922627 2.821480 19 O 2.497952 3.165378 3.578882 4.095966 3.048405 20 O 3.352987 4.182716 4.725349 4.969848 4.093194 6 7 8 9 10 6 H 0.000000 7 C 2.155000 0.000000 8 H 2.593032 1.088740 0.000000 9 H 3.045957 1.091698 1.754203 0.000000 10 C 2.678534 1.514865 2.101618 2.145879 0.000000 11 H 2.396877 2.160065 2.537411 3.053939 1.089994 12 C 4.088993 2.529462 2.661096 2.813012 1.512066 13 H 4.286663 2.810876 2.499567 3.237038 2.139975 14 H 4.658445 2.754071 2.939519 2.597674 2.151600 15 H 4.733492 3.464391 3.680604 3.773130 2.146498 16 O 2.046949 2.425970 2.494195 2.835629 3.764494 17 O 2.477606 2.852431 2.376703 3.501841 4.021322 18 H 2.735707 3.657171 3.280450 4.349044 4.729895 19 O 3.216213 2.400775 3.322406 2.604543 1.463083 20 O 3.980215 3.556377 4.365615 3.879693 2.294019 11 12 13 14 15 11 H 0.000000 12 C 2.152962 0.000000 13 H 2.489090 1.088535 0.000000 14 H 3.058188 1.089168 1.768151 0.000000 15 H 2.482056 1.087382 1.767360 1.773080 0.000000 16 O 3.932265 4.896826 4.932309 5.126142 5.816603 17 O 3.986828 4.928979 4.656904 5.308747 5.849887 18 H 4.537921 5.735721 5.465687 6.188256 6.595866 19 O 2.043349 2.416850 3.363457 2.703037 2.638022 20 O 2.401705 2.917284 3.857202 3.388211 2.627682 16 17 18 19 20 16 O 0.000000 17 O 1.428113 0.000000 18 H 1.867003 0.960089 0.000000 19 O 4.411648 5.034325 5.666423 0.000000 20 O 5.500447 6.013892 6.564847 1.298751 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.086943 2.289866 0.171660 2 6 0 -1.076649 1.888333 0.369633 3 1 0 -1.248199 1.914812 1.444932 4 1 0 -1.818041 2.517098 -0.118383 5 6 0 -1.172662 0.463501 -0.138322 6 1 0 -1.053563 0.444829 -1.226441 7 6 0 -0.177256 -0.504558 0.498314 8 1 0 -0.595445 -1.506607 0.418504 9 1 0 -0.069464 -0.284964 1.562252 10 6 0 1.188503 -0.555135 -0.155108 11 1 0 1.100485 -0.606315 -1.240336 12 6 0 2.059543 -1.677730 0.362014 13 1 0 1.612165 -2.636455 0.105875 14 1 0 2.156656 -1.618610 1.445232 15 1 0 3.048324 -1.624681 -0.087316 16 8 0 -2.509804 0.071643 0.162838 17 8 0 -2.771213 -1.176892 -0.479292 18 1 0 -3.425626 -0.914696 -1.131035 19 8 0 1.853998 0.718263 0.120908 20 8 0 2.858367 0.929393 -0.674970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6539293 0.8799722 0.7161685 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.1382090831 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 492.1266607816 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002034 0.000582 -0.000149 Ang= 0.24 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) = -497.865207789 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000865410 0.000055825 0.000183608 2 6 0.000232378 -0.000504356 -0.000083858 3 1 0.000109952 0.000185887 -0.000648895 4 1 0.000370733 0.000421789 0.000223316 5 6 0.000518457 -0.000083058 0.000564982 6 1 -0.000316451 0.000041890 0.000780227 7 6 -0.000155779 0.000194758 0.000083420 8 1 0.000227533 -0.000623776 0.000023550 9 1 -0.000085397 0.000064925 -0.000615920 10 6 -0.000470226 0.000677970 0.000263695 11 1 0.000176126 -0.000138880 0.000796823 12 6 -0.000100167 -0.000432262 -0.000076538 13 1 0.000150330 -0.000543635 0.000098833 14 1 -0.000143505 -0.000072231 -0.000658250 15 1 -0.000522173 -0.000003933 0.000156595 16 8 0.000862537 -0.000734091 -0.000023647 17 8 -0.001968565 0.000298379 -0.002064138 18 1 0.001085291 0.000804315 0.001352338 19 8 0.001433943 0.000421928 -0.000929327 20 8 -0.000539606 -0.000031441 0.000573187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064138 RMS 0.000629075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001876357 RMS 0.000460035 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.08D-04 DEPred=-2.68D-04 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 6.8013D-01 3.2532D-01 Trust test= 7.76D-01 RLast= 1.08D-01 DXMaxT set to 4.04D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00410 0.00432 0.00454 0.00462 Eigenvalues --- 0.00623 0.01191 0.03280 0.03888 0.04057 Eigenvalues --- 0.04813 0.04901 0.05044 0.05664 0.05680 Eigenvalues --- 0.05730 0.05789 0.07690 0.07751 0.08745 Eigenvalues --- 0.12523 0.15294 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16080 0.16794 0.17502 Eigenvalues --- 0.19303 0.19541 0.22197 0.24619 0.25325 Eigenvalues --- 0.28720 0.29733 0.29980 0.30428 0.33698 Eigenvalues --- 0.33929 0.34140 0.34149 0.34172 0.34192 Eigenvalues --- 0.34247 0.34321 0.34361 0.34735 0.36310 Eigenvalues --- 0.37112 0.40664 0.54132 0.59141 RFO step: Lambda=-1.03119764D-04 EMin= 2.60634376D-03 Quartic linear search produced a step of -0.17501. Iteration 1 RMS(Cart)= 0.02140378 RMS(Int)= 0.00056236 Iteration 2 RMS(Cart)= 0.00062235 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05272 0.00084 0.00044 0.00111 0.00156 2.05427 R2 2.05833 0.00066 0.00028 0.00104 0.00132 2.05965 R3 2.05552 0.00060 0.00027 0.00090 0.00117 2.05669 R4 2.86428 0.00027 -0.00021 0.00126 0.00105 2.86533 R5 2.06883 0.00081 0.00002 0.00196 0.00198 2.07080 R6 2.88657 0.00044 -0.00037 0.00212 0.00175 2.88832 R7 2.69390 0.00004 0.00054 -0.00097 -0.00043 2.69347 R8 2.05742 0.00066 0.00035 0.00090 0.00124 2.05866 R9 2.06301 0.00062 0.00025 0.00101 0.00126 2.06427 R10 2.86268 0.00012 -0.00056 0.00158 0.00102 2.86370 R11 2.05979 0.00081 0.00017 0.00163 0.00180 2.06159 R12 2.85739 0.00130 -0.00008 0.00378 0.00370 2.86109 R13 2.76483 0.00000 0.00111 -0.00224 -0.00113 2.76370 R14 2.05703 0.00056 0.00035 0.00066 0.00101 2.05804 R15 2.05823 0.00066 0.00027 0.00107 0.00134 2.05957 R16 2.05485 0.00054 0.00027 0.00075 0.00103 2.05588 R17 2.69874 -0.00145 0.00268 -0.00867 -0.00598 2.69276 R18 1.81431 0.00188 0.00070 0.00154 0.00223 1.81654 R19 2.45428 0.00076 0.00185 -0.00273 -0.00088 2.45340 A1 1.89066 0.00003 0.00021 -0.00068 -0.00047 1.89019 A2 1.90241 0.00011 0.00031 -0.00030 0.00001 1.90242 A3 1.92210 -0.00045 -0.00097 -0.00061 -0.00158 1.92052 A4 1.89813 -0.00015 0.00024 -0.00066 -0.00042 1.89771 A5 1.92167 0.00028 0.00033 0.00089 0.00122 1.92290 A6 1.92822 0.00017 -0.00010 0.00131 0.00121 1.92943 A7 1.92009 0.00008 0.00059 -0.00142 -0.00084 1.91925 A8 1.99852 -0.00040 -0.00034 -0.00191 -0.00225 1.99626 A9 1.82040 0.00017 -0.00086 0.00243 0.00157 1.82197 A10 1.90980 0.00003 0.00072 -0.00227 -0.00156 1.90824 A11 1.88318 0.00013 0.00063 0.00220 0.00283 1.88601 A12 1.92728 0.00001 -0.00076 0.00147 0.00071 1.92800 A13 1.87804 0.00032 0.00045 0.00223 0.00268 1.88072 A14 1.92096 0.00022 0.00005 -0.00114 -0.00109 1.91986 A15 2.01407 -0.00081 -0.00128 -0.00060 -0.00189 2.01218 A16 1.86973 -0.00014 0.00038 -0.00040 -0.00001 1.86971 A17 1.85871 0.00033 0.00052 0.00197 0.00249 1.86120 A18 1.91566 0.00013 0.00002 -0.00184 -0.00182 1.91384 A19 1.93716 0.00009 0.00081 -0.00155 -0.00073 1.93642 A20 1.97864 0.00032 0.00038 0.00016 0.00055 1.97919 A21 1.87513 -0.00100 -0.00202 -0.00177 -0.00379 1.87134 A22 1.93067 -0.00020 0.00069 -0.00029 0.00040 1.93108 A23 1.83944 0.00016 0.00016 0.00059 0.00075 1.84019 A24 1.89613 0.00062 -0.00017 0.00297 0.00280 1.89893 A25 1.91416 0.00011 -0.00008 0.00080 0.00071 1.91488 A26 1.92964 0.00016 0.00022 0.00037 0.00059 1.93023 A27 1.92440 0.00004 -0.00047 0.00112 0.00065 1.92505 A28 1.89491 -0.00012 0.00015 -0.00079 -0.00064 1.89428 A29 1.89595 -0.00008 0.00013 -0.00070 -0.00056 1.89539 A30 1.90418 -0.00012 0.00006 -0.00086 -0.00080 1.90338 A31 1.89338 -0.00137 -0.00373 0.00334 -0.00039 1.89299 A32 1.76322 -0.00046 -0.00435 0.00673 0.00238 1.76561 A33 1.95804 -0.00047 -0.00282 0.00440 0.00159 1.95963 D1 -1.11071 0.00012 -0.00138 -0.00033 -0.00171 -1.11242 D2 1.04844 -0.00007 -0.00021 -0.00589 -0.00609 1.04234 D3 -3.12643 -0.00016 -0.00193 -0.00350 -0.00543 -3.13185 D4 3.08870 0.00018 -0.00124 0.00034 -0.00090 3.08780 D5 -1.03533 0.00000 -0.00007 -0.00522 -0.00529 -1.04062 D6 1.07299 -0.00009 -0.00179 -0.00283 -0.00462 1.06837 D7 0.99180 0.00008 -0.00169 -0.00026 -0.00194 0.98986 D8 -3.13223 -0.00011 -0.00052 -0.00581 -0.00633 -3.13856 D9 -1.02391 -0.00020 -0.00224 -0.00342 -0.00566 -1.02957 D10 2.71240 0.00014 0.00275 0.02542 0.02817 2.74057 D11 0.68064 0.00000 0.00202 0.02524 0.02726 0.70790 D12 -1.49886 0.00028 0.00294 0.02914 0.03208 -1.46678 D13 -1.40614 -0.00002 0.00386 0.02035 0.02420 -1.38194 D14 2.84529 -0.00015 0.00312 0.02017 0.02329 2.86858 D15 0.66578 0.00012 0.00404 0.02407 0.02811 0.69389 D16 0.66423 0.00016 0.00461 0.02253 0.02714 0.69137 D17 -1.36753 0.00003 0.00388 0.02235 0.02623 -1.34130 D18 2.73615 0.00031 0.00480 0.02625 0.03105 2.76720 D19 2.97176 0.00039 0.00240 0.00926 0.01167 2.98343 D20 0.93032 0.00015 0.00186 0.00871 0.01057 0.94089 D21 -1.15621 0.00002 0.00105 0.00927 0.01032 -1.14589 D22 -0.79360 -0.00006 -0.00254 -0.00963 -0.01217 -0.80578 D23 -2.97905 -0.00011 -0.00442 -0.00813 -0.01255 -2.99159 D24 1.20898 -0.00040 -0.00307 -0.01073 -0.01380 1.19517 D25 1.28901 0.00008 -0.00238 -0.00578 -0.00816 1.28085 D26 -0.89643 0.00003 -0.00426 -0.00427 -0.00854 -0.90497 D27 -2.99159 -0.00025 -0.00291 -0.00688 -0.00979 -3.00138 D28 -2.97586 0.00016 -0.00164 -0.00610 -0.00775 -2.98360 D29 1.12189 0.00011 -0.00352 -0.00460 -0.00812 1.11377 D30 -0.97327 -0.00018 -0.00217 -0.00721 -0.00938 -0.98265 D31 1.12441 0.00030 0.00156 0.00111 0.00267 1.12709 D32 -0.96460 0.00028 0.00129 0.00136 0.00264 -0.96195 D33 -3.07174 0.00030 0.00138 0.00145 0.00283 -3.06891 D34 -1.06450 0.00010 -0.00038 0.00329 0.00291 -1.06159 D35 3.12967 0.00008 -0.00065 0.00353 0.00288 3.13255 D36 1.02252 0.00010 -0.00056 0.00363 0.00307 1.02560 D37 -3.07560 -0.00034 -0.00086 0.00103 0.00017 -3.07543 D38 1.11857 -0.00036 -0.00113 0.00127 0.00014 1.11871 D39 -0.98857 -0.00034 -0.00104 0.00137 0.00033 -0.98824 D40 -2.83781 0.00017 0.00146 0.00014 0.00159 -2.83622 D41 -0.77101 -0.00014 0.00150 -0.00220 -0.00070 -0.77172 D42 1.29855 0.00003 0.00231 -0.00075 0.00157 1.30012 D43 -1.96814 0.00045 -0.00606 0.08603 0.07997 -1.88817 Item Value Threshold Converged? Maximum Force 0.001876 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.074572 0.001800 NO RMS Displacement 0.021450 0.001200 NO Predicted change in Energy=-6.151728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.061638 2.264719 -0.158399 2 6 0 1.056529 1.880967 -0.369717 3 1 0 1.214929 1.915687 -1.447503 4 1 0 1.792988 2.520932 0.112558 5 6 0 1.180732 0.455305 0.131411 6 1 0 1.075420 0.431502 1.221901 7 6 0 0.186372 -0.522266 -0.494456 8 1 0 0.602891 -1.524636 -0.401961 9 1 0 0.080310 -0.315211 -1.561762 10 6 0 -1.181829 -0.559187 0.156021 11 1 0 -1.096009 -0.605199 1.242613 12 6 0 -2.061842 -1.678943 -0.357778 13 1 0 -1.624456 -2.640675 -0.093512 14 1 0 -2.154439 -1.626801 -1.442460 15 1 0 -3.052692 -1.614506 0.086795 16 8 0 2.517668 0.081454 -0.191673 17 8 0 2.798428 -1.170496 0.428219 18 1 0 3.402675 -0.901416 1.125732 19 8 0 -1.831529 0.719618 -0.129310 20 8 0 -2.835323 0.948966 0.661473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087073 0.000000 3 H 1.764566 1.089917 0.000000 4 H 1.771054 1.088354 1.770386 0.000000 5 C 2.147170 1.516268 2.151012 2.154537 0.000000 6 H 2.508717 2.152801 3.057447 2.472097 1.095822 7 C 2.809943 2.558958 2.812444 3.494387 1.528433 8 H 3.835556 3.435835 3.647406 4.248257 2.130388 9 H 2.936973 2.682755 2.505458 3.712185 2.161355 10 C 3.101534 3.352760 3.800097 4.282354 2.571283 11 H 3.396971 3.662520 4.351095 4.404092 2.746450 12 C 4.483458 4.732583 4.984586 5.720130 3.912622 13 H 5.187486 5.263954 5.536770 6.193833 4.183869 14 H 4.658727 4.874991 4.888955 5.933292 4.235044 15 H 4.980718 5.414095 5.747079 6.370488 4.712535 16 O 3.286310 2.324839 2.576557 2.562962 1.425323 17 O 4.431122 3.603101 3.943390 3.838905 2.312631 18 H 4.778696 3.934771 4.398163 3.915365 2.786826 19 O 2.443822 3.122084 3.528331 4.054671 3.035054 20 O 3.285693 4.132613 4.667641 4.918703 4.080853 6 7 8 9 10 6 H 0.000000 7 C 2.155449 0.000000 8 H 2.585863 1.089398 0.000000 9 H 3.049032 1.092365 1.755260 0.000000 10 C 2.685654 1.515406 2.104439 2.145529 0.000000 11 H 2.406300 2.160737 2.536976 3.054887 1.090946 12 C 4.097777 2.532005 2.669563 2.810366 1.514024 13 H 4.296267 2.815583 2.510330 3.235702 2.142610 14 H 4.665556 2.756466 2.948889 2.593955 2.154278 15 H 4.745094 3.467329 3.689207 3.771154 2.149097 16 O 2.049586 2.427158 2.508010 2.824039 3.770622 17 O 2.482959 2.845060 2.373814 3.475586 4.036116 18 H 2.683661 3.621239 3.249775 4.313278 4.698419 19 O 3.218560 2.397401 3.322260 2.603443 1.462486 20 O 3.984439 3.554059 4.367026 3.878380 2.294351 11 12 13 14 15 11 H 0.000000 12 C 2.155693 0.000000 13 H 2.491515 1.089069 0.000000 14 H 3.061627 1.089875 1.768752 0.000000 15 H 2.486608 1.087925 1.767878 1.773592 0.000000 16 O 3.948079 4.909022 4.957500 5.129443 5.829471 17 O 4.018636 4.949600 4.689939 5.313995 5.877866 18 H 4.509941 5.715444 5.457437 6.164683 6.577207 19 O 2.044090 2.420400 3.366857 2.708194 2.643118 20 O 2.403823 2.922850 3.862865 3.394807 2.636075 16 17 18 19 20 16 O 0.000000 17 O 1.424946 0.000000 18 H 1.866769 0.961271 0.000000 19 O 4.396209 5.031885 5.621368 0.000000 20 O 5.489530 6.023759 6.523195 1.298284 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048414 2.264050 0.160215 2 6 0 -1.045229 1.881773 0.365038 3 1 0 -1.208260 1.910906 1.442300 4 1 0 -1.777878 2.526373 -0.116867 5 6 0 -1.170991 0.459262 -0.144582 6 1 0 -1.060962 0.441257 -1.234718 7 6 0 -0.181962 -0.524424 0.480152 8 1 0 -0.600712 -1.525151 0.380241 9 1 0 -0.080035 -0.323603 1.549051 10 6 0 1.188974 -0.561356 -0.164538 11 1 0 1.107797 -0.601083 -1.251734 12 6 0 2.063774 -1.686295 0.346839 13 1 0 1.625017 -2.645373 0.075297 14 1 0 2.151752 -1.640446 1.432189 15 1 0 3.056728 -1.622016 -0.093035 16 8 0 -2.510310 0.087172 0.170565 17 8 0 -2.791648 -1.160552 -0.457531 18 1 0 -3.392121 -0.885982 -1.156163 19 8 0 1.840784 0.714106 0.130767 20 8 0 2.848636 0.945188 -0.654330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6657535 0.8827550 0.7167807 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.5180357426 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 492.5064470854 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003058 -0.000558 0.001481 Ang= -0.39 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) = -497.865254103 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014234 0.000044364 0.000025039 2 6 0.000143776 -0.000046821 0.000037108 3 1 0.000029944 0.000017745 -0.000173480 4 1 0.000203802 0.000093546 0.000058585 5 6 -0.000523840 0.000134253 -0.000085518 6 1 -0.000069148 0.000011527 0.000350594 7 6 -0.000066531 0.000155245 -0.000223765 8 1 0.000092867 -0.000127882 0.000102104 9 1 0.000083132 0.000078027 -0.000227195 10 6 -0.000103636 -0.000013834 0.000462481 11 1 -0.000054676 -0.000126441 0.000233041 12 6 0.000074165 0.000117967 -0.000046368 13 1 0.000121505 -0.000143472 0.000080794 14 1 -0.000021634 0.000012819 -0.000180428 15 1 -0.000168836 0.000075915 0.000096734 16 8 0.000115846 -0.000060701 -0.000178852 17 8 -0.000455049 -0.000304701 -0.000647264 18 1 0.000641220 0.000208954 0.000688263 19 8 0.000894840 -0.000050994 -0.001288559 20 8 -0.000951981 -0.000075516 0.000916686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288559 RMS 0.000343247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001281231 RMS 0.000244914 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.63D-05 DEPred=-6.15D-05 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 6.8013D-01 3.6718D-01 Trust test= 7.53D-01 RLast= 1.22D-01 DXMaxT set to 4.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00277 0.00402 0.00413 0.00454 0.00532 Eigenvalues --- 0.00627 0.01186 0.03457 0.04007 0.04143 Eigenvalues --- 0.04806 0.04913 0.05026 0.05660 0.05673 Eigenvalues --- 0.05736 0.05783 0.07708 0.07842 0.08748 Eigenvalues --- 0.12512 0.15219 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16056 0.16091 0.16785 0.17529 Eigenvalues --- 0.19397 0.20136 0.22896 0.23950 0.26612 Eigenvalues --- 0.28673 0.29534 0.29840 0.30827 0.33635 Eigenvalues --- 0.33909 0.34140 0.34149 0.34162 0.34191 Eigenvalues --- 0.34246 0.34259 0.34336 0.34680 0.35155 Eigenvalues --- 0.37162 0.40740 0.52724 0.60398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.00631445D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79134 0.20866 Iteration 1 RMS(Cart)= 0.00855715 RMS(Int)= 0.00001651 Iteration 2 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05427 0.00001 -0.00032 0.00062 0.00029 2.05456 R2 2.05965 0.00018 -0.00028 0.00086 0.00059 2.06023 R3 2.05669 0.00022 -0.00024 0.00090 0.00065 2.05735 R4 2.86533 0.00009 -0.00022 0.00048 0.00027 2.86560 R5 2.07080 0.00035 -0.00041 0.00141 0.00100 2.07180 R6 2.88832 0.00016 -0.00037 0.00087 0.00050 2.88882 R7 2.69347 0.00036 0.00009 0.00060 0.00069 2.69416 R8 2.05866 0.00016 -0.00026 0.00082 0.00056 2.05923 R9 2.06427 0.00023 -0.00026 0.00095 0.00069 2.06496 R10 2.86370 0.00032 -0.00021 0.00095 0.00074 2.86444 R11 2.06159 0.00023 -0.00038 0.00112 0.00074 2.06233 R12 2.86109 -0.00003 -0.00077 0.00110 0.00033 2.86142 R13 2.76370 -0.00001 0.00024 -0.00018 0.00005 2.76375 R14 2.05804 0.00019 -0.00021 0.00081 0.00060 2.05864 R15 2.05957 0.00018 -0.00028 0.00088 0.00060 2.06016 R16 2.05588 0.00020 -0.00021 0.00081 0.00059 2.05647 R17 2.69276 0.00014 0.00125 -0.00116 0.00008 2.69284 R18 1.81654 0.00096 -0.00047 0.00220 0.00173 1.81827 R19 2.45340 0.00128 0.00018 0.00160 0.00178 2.45519 A1 1.89019 -0.00001 0.00010 0.00003 0.00013 1.89032 A2 1.90242 0.00001 0.00000 0.00016 0.00016 1.90257 A3 1.92052 0.00006 0.00033 -0.00034 -0.00001 1.92051 A4 1.89771 -0.00001 0.00009 -0.00037 -0.00028 1.89742 A5 1.92290 0.00001 -0.00026 0.00050 0.00024 1.92314 A6 1.92943 -0.00006 -0.00025 0.00002 -0.00024 1.92919 A7 1.91925 -0.00010 0.00017 0.00046 0.00063 1.91988 A8 1.99626 0.00056 0.00047 0.00115 0.00162 1.99788 A9 1.82197 -0.00031 -0.00033 -0.00161 -0.00194 1.82003 A10 1.90824 -0.00011 0.00033 0.00022 0.00055 1.90878 A11 1.88601 0.00016 -0.00059 0.00127 0.00068 1.88669 A12 1.92800 -0.00022 -0.00015 -0.00153 -0.00168 1.92632 A13 1.88072 -0.00024 -0.00056 -0.00138 -0.00194 1.87879 A14 1.91986 -0.00017 0.00023 0.00025 0.00048 1.92034 A15 2.01218 0.00051 0.00039 0.00091 0.00130 2.01349 A16 1.86971 0.00010 0.00000 -0.00002 -0.00002 1.86969 A17 1.86120 -0.00021 -0.00052 -0.00103 -0.00155 1.85964 A18 1.91384 -0.00002 0.00038 0.00111 0.00149 1.91532 A19 1.93642 0.00006 0.00015 0.00083 0.00098 1.93740 A20 1.97919 -0.00012 -0.00011 -0.00059 -0.00070 1.97848 A21 1.87134 0.00024 0.00079 -0.00072 0.00007 1.87141 A22 1.93108 -0.00001 -0.00008 -0.00044 -0.00052 1.93056 A23 1.84019 0.00006 -0.00016 0.00154 0.00139 1.84158 A24 1.89893 -0.00023 -0.00058 -0.00051 -0.00109 1.89784 A25 1.91488 -0.00007 -0.00015 -0.00010 -0.00025 1.91463 A26 1.93023 0.00003 -0.00012 0.00041 0.00029 1.93051 A27 1.92505 -0.00008 -0.00014 -0.00032 -0.00046 1.92460 A28 1.89428 0.00004 0.00013 0.00007 0.00021 1.89448 A29 1.89539 0.00007 0.00012 0.00010 0.00022 1.89561 A30 1.90338 0.00002 0.00017 -0.00016 0.00001 1.90338 A31 1.89299 0.00040 0.00008 0.00017 0.00026 1.89325 A32 1.76561 0.00011 -0.00050 0.00029 -0.00021 1.76540 A33 1.95963 -0.00081 -0.00033 -0.00248 -0.00281 1.95682 D1 -1.11242 -0.00004 0.00036 0.00227 0.00263 -1.10979 D2 1.04234 0.00015 0.00127 0.00377 0.00504 1.04739 D3 -3.13185 -0.00002 0.00113 0.00144 0.00257 -3.12928 D4 3.08780 -0.00007 0.00019 0.00214 0.00232 3.09013 D5 -1.04062 0.00011 0.00110 0.00364 0.00474 -1.03588 D6 1.06837 -0.00005 0.00096 0.00130 0.00226 1.07063 D7 0.98986 -0.00003 0.00041 0.00226 0.00267 0.99253 D8 -3.13856 0.00016 0.00132 0.00376 0.00508 -3.13348 D9 -1.02957 -0.00001 0.00118 0.00143 0.00261 -1.02697 D10 2.74057 -0.00016 -0.00588 -0.00358 -0.00946 2.73111 D11 0.70790 -0.00006 -0.00569 -0.00291 -0.00859 0.69931 D12 -1.46678 -0.00029 -0.00669 -0.00531 -0.01200 -1.47878 D13 -1.38194 0.00002 -0.00505 -0.00196 -0.00701 -1.38895 D14 2.86858 0.00013 -0.00486 -0.00129 -0.00615 2.86243 D15 0.69389 -0.00010 -0.00587 -0.00369 -0.00956 0.68433 D16 0.69137 0.00002 -0.00566 -0.00120 -0.00686 0.68451 D17 -1.34130 0.00013 -0.00547 -0.00052 -0.00600 -1.34730 D18 2.76720 -0.00010 -0.00648 -0.00293 -0.00940 2.75780 D19 2.98343 -0.00020 -0.00243 0.00335 0.00091 2.98434 D20 0.94089 0.00000 -0.00221 0.00304 0.00084 0.94172 D21 -1.14589 0.00016 -0.00215 0.00289 0.00074 -1.14515 D22 -0.80578 0.00005 0.00254 0.00530 0.00784 -0.79794 D23 -2.99159 0.00010 0.00262 0.00567 0.00829 -2.98330 D24 1.19517 0.00029 0.00288 0.00715 0.01003 1.20521 D25 1.28085 -0.00009 0.00170 0.00338 0.00508 1.28593 D26 -0.90497 -0.00004 0.00178 0.00375 0.00553 -0.89943 D27 -3.00138 0.00015 0.00204 0.00523 0.00728 -2.99411 D28 -2.98360 -0.00010 0.00162 0.00335 0.00497 -2.97864 D29 1.11377 -0.00005 0.00169 0.00372 0.00542 1.11919 D30 -0.98265 0.00014 0.00196 0.00520 0.00716 -0.97549 D31 1.12709 -0.00001 -0.00056 0.00216 0.00161 1.12869 D32 -0.96195 -0.00003 -0.00055 0.00188 0.00133 -0.96062 D33 -3.06891 -0.00003 -0.00059 0.00203 0.00144 -3.06747 D34 -1.06159 0.00000 -0.00061 0.00186 0.00125 -1.06034 D35 3.13255 -0.00002 -0.00060 0.00158 0.00098 3.13353 D36 1.02560 -0.00001 -0.00064 0.00172 0.00108 1.02668 D37 -3.07543 0.00006 -0.00004 0.00054 0.00050 -3.07493 D38 1.11871 0.00004 -0.00003 0.00026 0.00023 1.11894 D39 -0.98824 0.00005 -0.00007 0.00040 0.00033 -0.98791 D40 -2.83622 -0.00014 -0.00033 -0.00260 -0.00293 -2.83915 D41 -0.77172 0.00009 0.00015 -0.00122 -0.00108 -0.77279 D42 1.30012 -0.00001 -0.00033 -0.00116 -0.00148 1.29864 D43 -1.88817 -0.00008 -0.01669 0.01619 -0.00049 -1.88866 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.026280 0.001800 NO RMS Displacement 0.008564 0.001200 NO Predicted change in Energy=-1.207433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.073135 2.276352 -0.159794 2 6 0 1.065277 1.885162 -0.371196 3 1 0 1.223838 1.918155 -1.449328 4 1 0 1.806895 2.520148 0.110536 5 6 0 1.179320 0.458914 0.131106 6 1 0 1.071598 0.435762 1.221907 7 6 0 0.183015 -0.515364 -0.497444 8 1 0 0.600991 -1.517858 -0.409470 9 1 0 0.075222 -0.304154 -1.564135 10 6 0 -1.183739 -0.558490 0.156594 11 1 0 -1.096054 -0.603762 1.243463 12 6 0 -2.058857 -1.683352 -0.354926 13 1 0 -1.616264 -2.642731 -0.089466 14 1 0 -2.153053 -1.633280 -1.439885 15 1 0 -3.049726 -1.622755 0.090910 16 8 0 2.515277 0.078687 -0.190197 17 8 0 2.789234 -1.175171 0.428984 18 1 0 3.394606 -0.909187 1.127972 19 8 0 -1.841414 0.715966 -0.130069 20 8 0 -2.846836 0.936772 0.662628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087229 0.000000 3 H 1.765027 1.090229 0.000000 4 H 1.771563 1.088701 1.770742 0.000000 5 C 2.147404 1.516408 2.151543 2.154753 0.000000 6 H 2.508744 2.153782 3.058784 2.473959 1.096351 7 C 2.814207 2.560635 2.812724 3.495849 1.528698 8 H 3.838880 3.434759 3.643546 4.246187 2.129393 9 H 2.937888 2.682613 2.504228 3.712128 2.162208 10 C 3.117076 3.362748 3.809092 4.292322 2.572899 11 H 3.410453 3.670588 4.358106 4.412420 2.746624 12 C 4.501413 4.742865 4.994462 5.729756 3.912968 13 H 5.201576 5.269900 5.542299 6.197849 4.181404 14 H 4.677581 4.886633 4.900630 5.944406 4.236744 15 H 5.001815 5.426995 5.759664 6.383635 4.713787 16 O 3.285531 2.323491 2.576212 2.559879 1.425690 17 O 4.431350 3.602492 3.942992 3.836898 2.313178 18 H 4.778929 3.934674 4.398701 3.913610 2.787998 19 O 2.470058 3.142295 3.547037 4.077146 3.042880 20 O 3.316185 4.156063 4.689760 4.946624 4.089106 6 7 8 9 10 6 H 0.000000 7 C 2.156476 0.000000 8 H 2.588338 1.089696 0.000000 9 H 3.049962 1.092730 1.755780 0.000000 10 C 2.685140 1.515797 2.103825 2.147225 0.000000 11 H 2.404120 2.162079 2.539236 3.056838 1.091340 12 C 4.095948 2.531895 2.665549 2.814012 1.514199 13 H 4.292018 2.815943 2.506783 3.241098 2.142821 14 H 4.665238 2.755929 2.942761 2.597542 2.154875 15 H 4.743623 3.467432 3.686342 3.774014 2.149158 16 O 2.050793 2.426262 2.502304 2.826330 3.769480 17 O 2.484775 2.843588 2.368300 3.478082 4.029766 18 H 2.685903 3.620965 3.246304 4.316458 4.693379 19 O 3.223662 2.397802 3.321654 2.602054 1.462515 20 O 3.989727 3.554498 4.366018 3.877730 2.292982 11 12 13 14 15 11 H 0.000000 12 C 2.155771 0.000000 13 H 2.490925 1.089387 0.000000 14 H 3.062272 1.090191 1.769397 0.000000 15 H 2.486676 1.088239 1.768530 1.774110 0.000000 16 O 3.944976 4.904550 4.948322 5.126974 5.826078 17 O 4.010654 4.937281 4.672358 5.303653 5.865840 18 H 4.502516 5.704259 5.440234 6.155869 6.566132 19 O 2.045442 2.419622 3.366480 2.707710 2.641679 20 O 2.403300 2.919139 3.859118 3.392206 2.630438 16 17 18 19 20 16 O 0.000000 17 O 1.424990 0.000000 18 H 1.867266 0.962188 0.000000 19 O 4.403465 5.033075 5.624918 0.000000 20 O 5.496897 6.023302 6.525312 1.299229 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.067403 2.277419 0.156615 2 6 0 -1.060831 1.886150 0.361739 3 1 0 -1.224771 1.915649 1.439167 4 1 0 -1.799636 2.523204 -0.121581 5 6 0 -1.173226 0.461656 -0.145884 6 1 0 -1.060054 0.442072 -1.236202 7 6 0 -0.180680 -0.515338 0.484395 8 1 0 -0.598823 -1.517270 0.390984 9 1 0 -0.078105 -0.307752 1.552311 10 6 0 1.189308 -0.557142 -0.162928 11 1 0 1.107043 -0.598736 -1.250368 12 6 0 2.061163 -1.684252 0.349213 13 1 0 1.619319 -2.642462 0.078340 14 1 0 2.149952 -1.637856 1.434791 15 1 0 3.054291 -1.622792 -0.091450 16 8 0 -2.511010 0.081199 0.167453 17 8 0 -2.782627 -1.170415 -0.457272 18 1 0 -3.384326 -0.901722 -1.158392 19 8 0 1.846317 0.715938 0.131275 20 8 0 2.855833 0.938753 -0.655634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6619424 0.8817369 0.7159755 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.2981004012 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 492.2865233435 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001313 0.000428 -0.000718 Ang= 0.18 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) = -497.865264062 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000046722 0.000007934 0.000015153 2 6 -0.000035628 -0.000045444 0.000014324 3 1 -0.000008478 -0.000021184 0.000043867 4 1 -0.000009803 -0.000025622 -0.000001291 5 6 -0.000285994 0.000081330 -0.000171277 6 1 0.000005969 0.000025542 -0.000010038 7 6 -0.000040095 -0.000067626 0.000017876 8 1 0.000032286 0.000044344 0.000000664 9 1 -0.000017967 0.000037427 0.000072266 10 6 0.000019174 0.000013246 -0.000038385 11 1 -0.000018830 0.000015117 -0.000073188 12 6 0.000018682 -0.000051797 -0.000022822 13 1 0.000006489 0.000019793 0.000010525 14 1 0.000016244 0.000009748 0.000030729 15 1 0.000021257 0.000025800 -0.000000682 16 8 0.000089747 -0.000081798 0.000008033 17 8 0.000152255 0.000001314 0.000033262 18 1 0.000058803 -0.000071944 0.000030828 19 8 0.000468971 -0.000037320 -0.000279549 20 8 -0.000426359 0.000121139 0.000319704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468971 RMS 0.000115866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545927 RMS 0.000095024 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.96D-06 DEPred=-1.21D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 6.8013D-01 1.0755D-01 Trust test= 8.25D-01 RLast= 3.59D-02 DXMaxT set to 4.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00283 0.00409 0.00448 0.00475 0.00532 Eigenvalues --- 0.00626 0.01218 0.03553 0.04013 0.04292 Eigenvalues --- 0.04829 0.04918 0.05015 0.05662 0.05673 Eigenvalues --- 0.05735 0.05784 0.07759 0.07877 0.08715 Eigenvalues --- 0.12548 0.14905 0.15993 0.16000 0.16000 Eigenvalues --- 0.16003 0.16072 0.16102 0.16824 0.17446 Eigenvalues --- 0.19414 0.20449 0.22857 0.24749 0.26626 Eigenvalues --- 0.28890 0.29758 0.30765 0.31262 0.33560 Eigenvalues --- 0.33960 0.34137 0.34145 0.34167 0.34197 Eigenvalues --- 0.34242 0.34328 0.34575 0.34913 0.35555 Eigenvalues --- 0.37747 0.41040 0.50672 0.57722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.57291109D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82423 0.13747 0.03829 Iteration 1 RMS(Cart)= 0.00529100 RMS(Int)= 0.00001420 Iteration 2 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05456 0.00005 -0.00011 0.00029 0.00017 2.05474 R2 2.06023 -0.00005 -0.00015 0.00017 0.00001 2.06025 R3 2.05735 -0.00002 -0.00016 0.00024 0.00008 2.05743 R4 2.86560 -0.00010 -0.00009 -0.00014 -0.00023 2.86537 R5 2.07180 -0.00001 -0.00025 0.00043 0.00018 2.07199 R6 2.88882 -0.00015 -0.00016 -0.00019 -0.00034 2.88848 R7 2.69416 0.00031 -0.00011 0.00086 0.00075 2.69491 R8 2.05923 -0.00003 -0.00015 0.00020 0.00005 2.05928 R9 2.06496 -0.00006 -0.00017 0.00017 0.00000 2.06496 R10 2.86444 -0.00012 -0.00017 -0.00003 -0.00020 2.86425 R11 2.06233 -0.00007 -0.00020 0.00018 -0.00002 2.06231 R12 2.86142 -0.00005 -0.00020 0.00014 -0.00006 2.86136 R13 2.76375 0.00005 0.00003 0.00006 0.00009 2.76385 R14 2.05864 -0.00001 -0.00014 0.00024 0.00009 2.05874 R15 2.06016 -0.00003 -0.00016 0.00020 0.00005 2.06021 R16 2.05647 -0.00002 -0.00014 0.00022 0.00008 2.05655 R17 2.69284 0.00013 0.00021 0.00004 0.00025 2.69310 R18 1.81827 0.00004 -0.00039 0.00081 0.00042 1.81869 R19 2.45519 0.00055 -0.00028 0.00135 0.00107 2.45626 A1 1.89032 0.00001 0.00000 0.00010 0.00010 1.89041 A2 1.90257 0.00001 -0.00003 0.00014 0.00012 1.90269 A3 1.92051 -0.00001 0.00006 -0.00013 -0.00006 1.92045 A4 1.89742 0.00002 0.00007 -0.00002 0.00005 1.89747 A5 1.92314 -0.00002 -0.00009 0.00003 -0.00006 1.92308 A6 1.92919 -0.00002 -0.00001 -0.00012 -0.00013 1.92907 A7 1.91988 0.00000 -0.00008 -0.00036 -0.00043 1.91945 A8 1.99788 -0.00015 -0.00020 -0.00013 -0.00033 1.99756 A9 1.82003 0.00004 0.00028 -0.00036 -0.00008 1.81995 A10 1.90878 0.00005 -0.00004 0.00022 0.00019 1.90897 A11 1.88669 -0.00004 -0.00023 0.00044 0.00021 1.88690 A12 1.92632 0.00011 0.00027 0.00020 0.00046 1.92678 A13 1.87879 0.00003 0.00024 -0.00015 0.00009 1.87888 A14 1.92034 0.00004 -0.00004 -0.00034 -0.00038 1.91996 A15 2.01349 -0.00016 -0.00016 -0.00033 -0.00049 2.01300 A16 1.86969 -0.00001 0.00000 0.00041 0.00041 1.87011 A17 1.85964 0.00011 0.00018 0.00063 0.00081 1.86045 A18 1.91532 0.00001 -0.00019 -0.00013 -0.00032 1.91501 A19 1.93740 0.00003 -0.00014 0.00044 0.00030 1.93770 A20 1.97848 -0.00001 0.00010 -0.00022 -0.00012 1.97836 A21 1.87141 -0.00008 0.00013 -0.00058 -0.00044 1.87097 A22 1.93056 -0.00002 0.00008 -0.00013 -0.00005 1.93051 A23 1.84158 -0.00002 -0.00027 0.00032 0.00004 1.84162 A24 1.89784 0.00010 0.00008 0.00018 0.00027 1.89811 A25 1.91463 -0.00002 0.00002 -0.00015 -0.00013 1.91450 A26 1.93051 -0.00001 -0.00007 0.00006 -0.00001 1.93050 A27 1.92460 -0.00003 0.00006 -0.00033 -0.00027 1.92432 A28 1.89448 0.00002 -0.00001 0.00017 0.00016 1.89464 A29 1.89561 0.00002 -0.00002 0.00019 0.00017 1.89578 A30 1.90338 0.00002 0.00003 0.00007 0.00010 1.90348 A31 1.89325 0.00043 -0.00003 0.00141 0.00138 1.89463 A32 1.76540 0.00015 -0.00005 0.00073 0.00067 1.76607 A33 1.95682 0.00008 0.00043 -0.00082 -0.00039 1.95643 D1 -1.10979 0.00001 -0.00040 0.00146 0.00106 -1.10873 D2 1.04739 -0.00004 -0.00065 0.00138 0.00073 1.04811 D3 -3.12928 0.00004 -0.00024 0.00130 0.00106 -3.12822 D4 3.09013 0.00001 -0.00037 0.00140 0.00102 3.09115 D5 -1.03588 -0.00004 -0.00063 0.00132 0.00068 -1.03519 D6 1.07063 0.00004 -0.00022 0.00124 0.00102 1.07165 D7 0.99253 0.00001 -0.00039 0.00148 0.00108 0.99361 D8 -3.13348 -0.00004 -0.00065 0.00140 0.00075 -3.13273 D9 -1.02697 0.00004 -0.00024 0.00133 0.00108 -1.02588 D10 2.73111 0.00004 0.00058 0.00432 0.00491 2.73602 D11 0.69931 0.00002 0.00047 0.00410 0.00456 0.70387 D12 -1.47878 0.00010 0.00088 0.00481 0.00569 -1.47310 D13 -1.38895 -0.00003 0.00031 0.00393 0.00424 -1.38471 D14 2.86243 -0.00006 0.00019 0.00371 0.00390 2.86633 D15 0.68433 0.00003 0.00060 0.00442 0.00502 0.68936 D16 0.68451 0.00001 0.00017 0.00473 0.00489 0.68940 D17 -1.34730 -0.00001 0.00005 0.00450 0.00455 -1.34274 D18 2.75780 0.00007 0.00046 0.00521 0.00568 2.76347 D19 2.98434 0.00000 -0.00061 -0.00167 -0.00227 2.98207 D20 0.94172 0.00000 -0.00055 -0.00128 -0.00183 0.93989 D21 -1.14515 -0.00010 -0.00053 -0.00193 -0.00246 -1.14761 D22 -0.79794 -0.00002 -0.00091 0.00026 -0.00065 -0.79859 D23 -2.98330 -0.00002 -0.00098 0.00025 -0.00073 -2.98403 D24 1.20521 -0.00007 -0.00123 0.00054 -0.00069 1.20451 D25 1.28593 0.00000 -0.00058 0.00032 -0.00026 1.28567 D26 -0.89943 0.00000 -0.00065 0.00030 -0.00034 -0.89977 D27 -2.99411 -0.00006 -0.00090 0.00060 -0.00031 -2.99441 D28 -2.97864 0.00005 -0.00058 0.00108 0.00050 -2.97814 D29 1.11919 0.00005 -0.00064 0.00106 0.00042 1.11961 D30 -0.97549 0.00000 -0.00090 0.00136 0.00046 -0.97503 D31 1.12869 0.00003 -0.00038 0.00159 0.00121 1.12990 D32 -0.96062 0.00002 -0.00034 0.00143 0.00110 -0.95952 D33 -3.06747 0.00003 -0.00036 0.00153 0.00116 -3.06631 D34 -1.06034 0.00001 -0.00033 0.00127 0.00094 -1.05940 D35 3.13353 0.00000 -0.00028 0.00111 0.00083 3.13436 D36 1.02668 0.00001 -0.00031 0.00121 0.00090 1.02758 D37 -3.07493 -0.00002 -0.00010 0.00086 0.00076 -3.07417 D38 1.11894 -0.00002 -0.00005 0.00070 0.00065 1.11959 D39 -0.98791 -0.00002 -0.00007 0.00079 0.00072 -0.98719 D40 -2.83915 0.00001 0.00045 -0.00072 -0.00027 -2.83942 D41 -0.77279 -0.00001 0.00022 -0.00033 -0.00012 -0.77291 D42 1.29864 0.00001 0.00020 -0.00022 -0.00002 1.29862 D43 -1.88866 -0.00007 -0.00298 -0.00748 -0.01045 -1.89912 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.028046 0.001800 NO RMS Displacement 0.005291 0.001200 NO Predicted change in Energy=-2.146392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.069596 2.272962 -0.154176 2 6 0 1.061915 1.883382 -0.368179 3 1 0 1.218119 1.917585 -1.446625 4 1 0 1.803796 2.518839 0.112622 5 6 0 1.179023 0.456917 0.132438 6 1 0 1.072576 0.432897 1.223443 7 6 0 0.183285 -0.517847 -0.495814 8 1 0 0.600413 -1.520489 -0.405222 9 1 0 0.077434 -0.308120 -1.562990 10 6 0 -1.184623 -0.557552 0.155785 11 1 0 -1.099302 -0.600754 1.242916 12 6 0 -2.060422 -1.682074 -0.355219 13 1 0 -1.620255 -2.641562 -0.085947 14 1 0 -2.151595 -1.634587 -1.440578 15 1 0 -3.052351 -1.618226 0.087901 16 8 0 2.515645 0.079349 -0.190993 17 8 0 2.795480 -1.173307 0.428301 18 1 0 3.409447 -0.906721 1.119828 19 8 0 -1.839301 0.717583 -0.134945 20 8 0 -2.846418 0.941539 0.655644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087321 0.000000 3 H 1.765169 1.090236 0.000000 4 H 1.771747 1.088744 1.770812 0.000000 5 C 2.147322 1.516289 2.151400 2.154590 0.000000 6 H 2.507915 2.153434 3.058552 2.473815 1.096448 7 C 2.813940 2.560114 2.811806 3.495385 1.528516 8 H 3.838628 3.435214 3.645056 4.246465 2.129320 9 H 2.940544 2.683180 2.503690 3.712101 2.161772 10 C 3.111422 3.358516 3.803575 4.289137 2.572259 11 H 3.402416 3.665709 4.352712 4.408788 2.746379 12 C 4.496632 4.739370 4.989743 5.727017 3.912428 13 H 5.197384 5.267713 5.540183 6.196232 4.181414 14 H 4.675197 4.883932 4.896217 5.942096 4.235775 15 H 4.994647 5.421849 5.752707 6.379505 4.713038 16 O 3.285794 2.323630 2.576683 2.559301 1.426087 17 O 4.432436 3.603189 3.944240 3.836018 2.314757 18 H 4.784148 3.938241 4.400603 3.914976 2.794501 19 O 2.462410 3.135370 3.536711 4.071606 3.041336 20 O 3.306302 4.148536 4.678959 4.940369 4.088127 6 7 8 9 10 6 H 0.000000 7 C 2.156524 0.000000 8 H 2.586737 1.089722 0.000000 9 H 3.050184 1.092728 1.756068 0.000000 10 C 2.686230 1.515694 2.104360 2.146902 0.000000 11 H 2.405384 2.162194 2.539942 3.056706 1.091329 12 C 4.096456 2.531681 2.666206 2.813697 1.514166 13 H 4.291636 2.816187 2.508008 3.241721 2.142734 14 H 4.665488 2.755241 2.942538 2.596743 2.154858 15 H 4.744638 3.467116 3.687195 3.773244 2.148964 16 O 2.051359 2.426821 2.504693 2.824425 3.770660 17 O 2.486069 2.847311 2.373524 3.478730 4.036662 18 H 2.695603 3.629000 3.254714 4.319507 4.707098 19 O 3.225724 2.397367 3.321780 2.601010 1.462565 20 O 3.992446 3.554541 4.366654 3.877228 2.293185 11 12 13 14 15 11 H 0.000000 12 C 2.155698 0.000000 13 H 2.490415 1.089437 0.000000 14 H 3.062233 1.090216 1.769560 0.000000 15 H 2.486706 1.088281 1.768712 1.774225 0.000000 16 O 3.947971 4.906115 4.951773 5.126614 5.827703 17 O 4.020043 4.944950 4.681766 5.308394 5.874602 18 H 4.520795 5.718077 5.455407 6.165279 6.582245 19 O 2.045511 2.419869 3.366636 2.708304 2.641430 20 O 2.403325 2.919414 3.859022 3.393133 2.630045 16 17 18 19 20 16 O 0.000000 17 O 1.425125 0.000000 18 H 1.868012 0.962410 0.000000 19 O 4.401822 5.037252 5.635794 0.000000 20 O 5.496534 6.029533 6.539677 1.299797 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.060465 2.273476 0.151167 2 6 0 -1.054335 1.884908 0.359746 3 1 0 -1.214767 1.915313 1.437685 4 1 0 -1.793140 2.523541 -0.121584 5 6 0 -1.172043 0.460567 -0.146741 6 1 0 -1.061298 0.440483 -1.237397 7 6 0 -0.180587 -0.518394 0.481759 8 1 0 -0.599174 -1.519919 0.385708 9 1 0 -0.078604 -0.312903 1.550136 10 6 0 1.189829 -0.558138 -0.164544 11 1 0 1.108758 -0.597067 -1.252162 12 6 0 2.061541 -1.686191 0.345665 13 1 0 1.620705 -2.643844 0.071008 14 1 0 2.148480 -1.642982 1.431550 15 1 0 3.055341 -1.622484 -0.093264 16 8 0 -2.510625 0.084228 0.169942 17 8 0 -2.790270 -1.165559 -0.455208 18 1 0 -3.400994 -0.895231 -1.148152 19 8 0 1.845663 0.714684 0.133621 20 8 0 2.856324 0.939786 -0.652106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6660869 0.8811643 0.7155098 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.2707839048 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 492.2592063498 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000509 -0.000223 0.000531 Ang= -0.09 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) = -497.865265466 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0058 = 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 0.000052307 0.000001583 -0.000016533 2 6 0.000009931 0.000047034 -0.000003508 3 1 -0.000017811 0.000006355 0.000044053 4 1 -0.000032044 -0.000036023 -0.000017738 5 6 -0.000028285 -0.000014847 0.000053441 6 1 0.000052881 -0.000040035 -0.000087743 7 6 0.000092787 -0.000060703 0.000037890 8 1 0.000007424 0.000021025 -0.000010871 9 1 0.000005827 -0.000009298 0.000056971 10 6 0.000009355 0.000020669 -0.000047197 11 1 -0.000007152 0.000024140 -0.000072920 12 6 -0.000018112 -0.000032360 -0.000005192 13 1 -0.000018289 0.000044819 -0.000006141 14 1 0.000011805 -0.000001065 0.000051353 15 1 0.000039281 -0.000007859 -0.000018931 16 8 0.000045758 0.000062223 0.000005218 17 8 0.000014414 -0.000003478 0.000138790 18 1 -0.000163815 0.000007302 -0.000166709 19 8 -0.000021435 -0.000083714 0.000073463 20 8 -0.000034828 0.000054234 -0.000007696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166709 RMS 0.000051382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306918 RMS 0.000053917 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.40D-06 DEPred=-2.15D-06 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 6.8013D-01 5.7096D-02 Trust test= 6.54D-01 RLast= 1.90D-02 DXMaxT set to 4.04D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00406 0.00445 0.00491 0.00539 Eigenvalues --- 0.00626 0.01277 0.03521 0.04016 0.04361 Eigenvalues --- 0.04826 0.04957 0.05222 0.05662 0.05678 Eigenvalues --- 0.05735 0.05785 0.07817 0.07890 0.08639 Eigenvalues --- 0.12480 0.15538 0.15930 0.16000 0.16001 Eigenvalues --- 0.16009 0.16068 0.16094 0.17031 0.17419 Eigenvalues --- 0.19414 0.20411 0.24516 0.25850 0.27880 Eigenvalues --- 0.28776 0.29743 0.30827 0.32626 0.33730 Eigenvalues --- 0.33961 0.34131 0.34141 0.34165 0.34186 Eigenvalues --- 0.34242 0.34327 0.34872 0.34927 0.35897 Eigenvalues --- 0.37211 0.44165 0.51157 0.55936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.65749484D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72722 0.23740 0.03405 0.00132 Iteration 1 RMS(Cart)= 0.00199443 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05474 -0.00005 -0.00006 -0.00002 -0.00008 2.05466 R2 2.06025 -0.00005 -0.00003 -0.00007 -0.00010 2.06015 R3 2.05743 -0.00005 -0.00005 -0.00004 -0.00009 2.05734 R4 2.86537 0.00001 0.00005 -0.00003 0.00002 2.86539 R5 2.07199 -0.00009 -0.00009 -0.00007 -0.00016 2.07182 R6 2.88848 -0.00005 0.00007 -0.00023 -0.00016 2.88832 R7 2.69491 -0.00011 -0.00023 0.00019 -0.00004 2.69487 R8 2.05928 -0.00002 -0.00003 0.00000 -0.00003 2.05924 R9 2.06496 -0.00006 -0.00003 -0.00010 -0.00012 2.06483 R10 2.86425 0.00002 0.00003 0.00002 0.00005 2.86430 R11 2.06231 -0.00007 -0.00002 -0.00014 -0.00016 2.06215 R12 2.86136 -0.00002 0.00000 -0.00005 -0.00005 2.86131 R13 2.76385 -0.00001 -0.00003 0.00002 0.00000 2.76385 R14 2.05874 -0.00005 -0.00005 -0.00004 -0.00009 2.05865 R15 2.06021 -0.00005 -0.00004 -0.00007 -0.00010 2.06011 R16 2.05655 -0.00004 -0.00004 -0.00003 -0.00008 2.05648 R17 2.69310 -0.00004 -0.00006 0.00004 -0.00002 2.69307 R18 1.81869 -0.00022 -0.00018 -0.00005 -0.00023 1.81846 R19 2.45626 0.00003 -0.00036 0.00058 0.00023 2.45649 A1 1.89041 -0.00002 -0.00003 -0.00002 -0.00005 1.89037 A2 1.90269 -0.00001 -0.00004 0.00000 -0.00003 1.90266 A3 1.92045 0.00003 0.00002 0.00014 0.00016 1.92061 A4 1.89747 0.00000 0.00000 0.00001 0.00000 1.89747 A5 1.92308 0.00001 0.00001 0.00003 0.00003 1.92311 A6 1.92907 -0.00002 0.00004 -0.00016 -0.00012 1.92895 A7 1.91945 -0.00001 0.00010 0.00006 0.00016 1.91961 A8 1.99756 0.00010 0.00003 0.00042 0.00045 1.99801 A9 1.81995 0.00002 0.00009 0.00004 0.00012 1.82007 A10 1.90897 -0.00002 -0.00007 -0.00001 -0.00008 1.90890 A11 1.88690 0.00000 -0.00008 -0.00033 -0.00041 1.88649 A12 1.92678 -0.00008 -0.00007 -0.00023 -0.00030 1.92648 A13 1.87888 -0.00003 0.00004 -0.00021 -0.00017 1.87871 A14 1.91996 -0.00001 0.00009 -0.00015 -0.00006 1.91990 A15 2.01300 0.00005 0.00009 0.00006 0.00015 2.01315 A16 1.87011 0.00001 -0.00011 0.00011 0.00000 1.87010 A17 1.86045 0.00000 -0.00017 0.00037 0.00020 1.86065 A18 1.91501 -0.00003 0.00004 -0.00016 -0.00012 1.91489 A19 1.93770 0.00000 -0.00012 0.00007 -0.00004 1.93766 A20 1.97836 -0.00002 0.00006 -0.00009 -0.00004 1.97833 A21 1.87097 0.00004 0.00012 0.00012 0.00025 1.87122 A22 1.93051 0.00001 0.00003 -0.00012 -0.00009 1.93042 A23 1.84162 -0.00002 -0.00006 -0.00010 -0.00017 1.84145 A24 1.89811 -0.00001 -0.00004 0.00013 0.00009 1.89820 A25 1.91450 -0.00001 0.00004 -0.00011 -0.00007 1.91443 A26 1.93050 -0.00001 -0.00001 -0.00002 -0.00003 1.93047 A27 1.92432 0.00001 0.00009 -0.00008 0.00001 1.92433 A28 1.89464 0.00001 -0.00005 0.00009 0.00004 1.89468 A29 1.89578 0.00000 -0.00005 0.00006 0.00001 1.89579 A30 1.90348 0.00000 -0.00003 0.00007 0.00005 1.90352 A31 1.89463 -0.00031 -0.00038 -0.00013 -0.00051 1.89411 A32 1.76607 -0.00013 -0.00018 -0.00015 -0.00033 1.76574 A33 1.95643 0.00014 0.00020 0.00021 0.00041 1.95684 D1 -1.10873 -0.00001 -0.00038 0.00088 0.00050 -1.10823 D2 1.04811 0.00003 -0.00037 0.00124 0.00087 1.04898 D3 -3.12822 -0.00001 -0.00037 0.00122 0.00084 -3.12738 D4 3.09115 -0.00001 -0.00036 0.00080 0.00044 3.09159 D5 -1.03519 0.00002 -0.00035 0.00115 0.00080 -1.03439 D6 1.07165 -0.00001 -0.00035 0.00113 0.00078 1.07243 D7 0.99361 -0.00001 -0.00039 0.00088 0.00049 0.99410 D8 -3.13273 0.00003 -0.00038 0.00123 0.00085 -3.13188 D9 -1.02588 -0.00001 -0.00038 0.00121 0.00083 -1.02505 D10 2.73602 -0.00001 -0.00104 0.00243 0.00138 2.73740 D11 0.70387 0.00001 -0.00098 0.00249 0.00152 0.70539 D12 -1.47310 0.00000 -0.00117 0.00278 0.00161 -1.47148 D13 -1.38471 0.00003 -0.00094 0.00281 0.00187 -1.38284 D14 2.86633 0.00004 -0.00088 0.00288 0.00200 2.86833 D15 0.68936 0.00004 -0.00107 0.00317 0.00210 0.69146 D16 0.68940 -0.00004 -0.00113 0.00227 0.00114 0.69054 D17 -1.34274 -0.00002 -0.00106 0.00233 0.00127 -1.34147 D18 2.76347 -0.00002 -0.00126 0.00262 0.00137 2.76484 D19 2.98207 0.00000 0.00057 0.00046 0.00103 2.98310 D20 0.93989 0.00000 0.00046 0.00051 0.00097 0.94086 D21 -1.14761 0.00008 0.00063 0.00086 0.00149 -1.14612 D22 -0.79859 0.00001 -0.00008 0.00148 0.00140 -0.79719 D23 -2.98403 0.00002 -0.00008 0.00166 0.00158 -2.98245 D24 1.20451 0.00001 -0.00015 0.00147 0.00132 1.20584 D25 1.28567 0.00001 -0.00010 0.00152 0.00142 1.28709 D26 -0.89977 0.00001 -0.00009 0.00169 0.00160 -0.89817 D27 -2.99441 0.00001 -0.00016 0.00151 0.00134 -2.99307 D28 -2.97814 0.00000 -0.00030 0.00177 0.00147 -2.97667 D29 1.11961 0.00001 -0.00030 0.00194 0.00165 1.12125 D30 -0.97503 0.00000 -0.00037 0.00175 0.00139 -0.97364 D31 1.12990 -0.00002 -0.00039 0.00063 0.00024 1.13014 D32 -0.95952 -0.00001 -0.00035 0.00061 0.00026 -0.95927 D33 -3.06631 -0.00002 -0.00037 0.00059 0.00021 -3.06610 D34 -1.05940 0.00000 -0.00031 0.00069 0.00039 -1.05901 D35 3.13436 0.00000 -0.00027 0.00067 0.00041 3.13477 D36 1.02758 0.00000 -0.00029 0.00065 0.00037 1.02794 D37 -3.07417 0.00002 -0.00023 0.00081 0.00059 -3.07358 D38 1.11959 0.00002 -0.00019 0.00079 0.00061 1.12020 D39 -0.98719 0.00002 -0.00021 0.00077 0.00056 -0.98663 D40 -2.83942 0.00000 0.00018 -0.00018 -0.00001 -2.83943 D41 -0.77291 0.00000 0.00007 -0.00009 -0.00002 -0.77293 D42 1.29862 0.00000 0.00005 -0.00022 -0.00017 1.29845 D43 -1.89912 0.00004 0.00276 0.00032 0.00309 -1.89603 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006654 0.001800 NO RMS Displacement 0.001995 0.001200 NO Predicted change in Energy=-5.111414D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.070008 2.273729 -0.151123 2 6 0 1.061846 1.883953 -0.366784 3 1 0 1.216587 1.919103 -1.445359 4 1 0 1.804564 2.518681 0.113580 5 6 0 1.179311 0.457017 0.132427 6 1 0 1.073915 0.431837 1.223421 7 6 0 0.183558 -0.517664 -0.495731 8 1 0 0.600613 -1.520280 -0.404713 9 1 0 0.078109 -0.308243 -1.562940 10 6 0 -1.184675 -0.556861 0.155277 11 1 0 -1.099827 -0.598255 1.242429 12 6 0 -2.059630 -1.682712 -0.354168 13 1 0 -1.619205 -2.641423 -0.082739 14 1 0 -2.150035 -1.637325 -1.439627 15 1 0 -3.051850 -1.618464 0.088142 16 8 0 2.515696 0.079642 -0.192112 17 8 0 2.794652 -1.174253 0.425037 18 1 0 3.406518 -0.908616 1.118618 19 8 0 -1.839975 0.717469 -0.137569 20 8 0 -2.847717 0.942481 0.652123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087279 0.000000 3 H 1.765064 1.090186 0.000000 4 H 1.771653 1.088696 1.770735 0.000000 5 C 2.147417 1.516298 2.151394 2.154473 0.000000 6 H 2.507941 2.153495 3.058546 2.473967 1.096362 7 C 2.814876 2.560426 2.811899 3.495470 1.528434 8 H 3.839317 3.435547 3.645782 4.246332 2.129111 9 H 2.942766 2.684074 2.504202 3.712528 2.161605 10 C 3.111326 3.358121 3.802432 4.289084 2.572334 11 H 3.399823 3.663845 4.350526 4.407389 2.745938 12 C 4.497778 4.739712 4.989726 5.727345 3.912282 13 H 5.197772 5.267613 5.540473 6.195757 4.180708 14 H 4.678159 4.885342 4.897178 5.943373 4.235819 15 H 4.995239 5.421842 5.752005 6.379762 4.712993 16 O 3.285892 2.323732 2.577194 2.558919 1.426065 17 O 4.432181 3.603085 3.944303 3.836019 2.314300 18 H 4.782454 3.937302 4.400656 3.914425 2.792485 19 O 2.463770 3.135887 3.535083 4.073095 3.042503 20 O 3.306137 4.148400 4.676728 4.941472 4.089342 6 7 8 9 10 6 H 0.000000 7 C 2.156333 0.000000 8 H 2.585652 1.089705 0.000000 9 H 3.050107 1.092662 1.755999 0.000000 10 C 2.686947 1.515721 2.104523 2.146789 0.000000 11 H 2.405537 2.162123 2.540611 3.056426 1.091244 12 C 4.096243 2.531653 2.665676 2.814289 1.514140 13 H 4.289973 2.816180 2.507632 3.242776 2.142630 14 H 4.665523 2.755038 2.941226 2.597362 2.154771 15 H 4.744947 3.467064 3.686873 3.773512 2.148918 16 O 2.050977 2.426484 2.504495 2.823376 3.770750 17 O 2.485534 2.845476 2.371082 3.475864 4.035961 18 H 2.692366 3.625802 3.250812 4.316191 4.704340 19 O 3.228720 2.397608 3.321951 2.600541 1.462564 20 O 3.995790 3.555028 4.367273 3.877019 2.293598 11 12 13 14 15 11 H 0.000000 12 C 2.155549 0.000000 13 H 2.490051 1.089391 0.000000 14 H 3.062030 1.090162 1.769502 0.000000 15 H 2.486684 1.088240 1.768648 1.774177 0.000000 16 O 3.948349 4.905686 4.951117 5.125750 5.827492 17 O 4.020805 4.942645 4.678948 5.304841 5.873023 18 H 4.518717 5.713764 5.450117 6.160431 6.578471 19 O 2.045322 2.419924 3.366586 2.708606 2.641244 20 O 2.403632 2.919820 3.859227 3.393756 2.630244 16 17 18 19 20 16 O 0.000000 17 O 1.425111 0.000000 18 H 1.867681 0.962288 0.000000 19 O 4.402461 5.037351 5.634523 0.000000 20 O 5.497583 6.030627 6.539085 1.299918 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.060479 2.274197 0.147219 2 6 0 -1.053969 1.885673 0.357465 3 1 0 -1.212926 1.917072 1.435543 4 1 0 -1.793459 2.523752 -0.123438 5 6 0 -1.172394 0.460878 -0.147604 6 1 0 -1.062711 0.439598 -1.238258 7 6 0 -0.181161 -0.518236 0.480810 8 1 0 -0.599919 -1.519631 0.384345 9 1 0 -0.079526 -0.313064 1.549213 10 6 0 1.189566 -0.557819 -0.164905 11 1 0 1.108958 -0.594933 -1.252535 12 6 0 2.060162 -1.687403 0.343746 13 1 0 1.618843 -2.644163 0.066945 14 1 0 2.146343 -1.646302 1.429718 15 1 0 3.054264 -1.623548 -0.094376 16 8 0 -2.510835 0.085061 0.170198 17 8 0 -2.789922 -1.165913 -0.452793 18 1 0 -3.398475 -0.896387 -1.147787 19 8 0 1.846326 0.714031 0.135358 20 8 0 2.857663 0.939927 -0.649471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6664471 0.8813190 0.7153607 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.2755877593 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 492.2640093391 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000047 0.000108 Ang= -0.01 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) = -497.865266093 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0058 = 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 0.000019673 0.000001488 -0.000006269 2 6 0.000000151 -0.000002550 0.000004926 3 1 -0.000012852 0.000004671 0.000014010 4 1 -0.000011075 -0.000014708 -0.000002589 5 6 -0.000020713 -0.000001147 0.000015973 6 1 0.000006086 -0.000009036 -0.000024522 7 6 0.000022730 0.000000099 0.000019658 8 1 -0.000020671 0.000020000 -0.000005839 9 1 0.000003243 -0.000000505 0.000009278 10 6 -0.000018198 0.000015684 0.000007284 11 1 -0.000000303 0.000008653 -0.000008568 12 6 -0.000010860 -0.000009706 -0.000003173 13 1 -0.000008876 0.000017269 -0.000002924 14 1 0.000003677 -0.000004372 0.000015409 15 1 0.000014465 -0.000006357 -0.000009318 16 8 0.000020198 0.000013440 -0.000015725 17 8 0.000042274 0.000015637 0.000071357 18 1 -0.000058569 -0.000014653 -0.000065397 19 8 -0.000065262 -0.000001670 0.000052962 20 8 0.000094882 -0.000032236 -0.000066534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094882 RMS 0.000027038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119283 RMS 0.000018674 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.27D-07 DEPred=-5.11D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.05D-03 DXMaxT set to 4.04D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00407 0.00441 0.00480 0.00543 Eigenvalues --- 0.00626 0.01336 0.03522 0.04010 0.04392 Eigenvalues --- 0.04828 0.04937 0.05259 0.05669 0.05675 Eigenvalues --- 0.05736 0.05786 0.07817 0.07920 0.08722 Eigenvalues --- 0.12500 0.15505 0.15822 0.15999 0.16001 Eigenvalues --- 0.16010 0.16069 0.16110 0.17092 0.17425 Eigenvalues --- 0.19444 0.20565 0.24369 0.25691 0.28454 Eigenvalues --- 0.29086 0.29742 0.30753 0.32614 0.33626 Eigenvalues --- 0.33966 0.34140 0.34149 0.34168 0.34235 Eigenvalues --- 0.34320 0.34327 0.34781 0.34928 0.35864 Eigenvalues --- 0.37007 0.44330 0.52006 0.63066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.86446916D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30751 -0.26847 -0.04602 0.00932 -0.00235 Iteration 1 RMS(Cart)= 0.00409087 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 -0.00002 -0.00002 -0.00006 -0.00007 2.05459 R2 2.06015 -0.00002 -0.00003 -0.00004 -0.00007 2.06008 R3 2.05734 -0.00002 -0.00003 -0.00004 -0.00007 2.05727 R4 2.86539 -0.00001 0.00000 -0.00006 -0.00006 2.86533 R5 2.07182 -0.00003 -0.00004 -0.00004 -0.00008 2.07174 R6 2.88832 -0.00002 -0.00006 -0.00011 -0.00017 2.88815 R7 2.69487 0.00000 0.00001 0.00012 0.00013 2.69501 R8 2.05924 -0.00003 -0.00001 -0.00008 -0.00009 2.05916 R9 2.06483 -0.00001 -0.00004 -0.00002 -0.00006 2.06477 R10 2.86430 -0.00001 0.00001 0.00000 0.00001 2.86430 R11 2.06215 -0.00001 -0.00005 -0.00002 -0.00007 2.06208 R12 2.86131 0.00000 -0.00001 0.00004 0.00003 2.86134 R13 2.76385 -0.00004 0.00000 -0.00019 -0.00019 2.76366 R14 2.05865 -0.00002 -0.00002 -0.00005 -0.00008 2.05857 R15 2.06011 -0.00002 -0.00003 -0.00004 -0.00007 2.06003 R16 2.05648 -0.00002 -0.00002 -0.00004 -0.00006 2.05642 R17 2.69307 0.00000 -0.00001 -0.00009 -0.00011 2.69296 R18 1.81846 -0.00009 -0.00006 -0.00013 -0.00019 1.81827 R19 2.45649 -0.00012 0.00010 -0.00005 0.00005 2.45654 A1 1.89037 -0.00001 -0.00001 -0.00008 -0.00010 1.89027 A2 1.90266 0.00000 -0.00001 -0.00004 -0.00005 1.90261 A3 1.92061 0.00001 0.00004 0.00014 0.00018 1.92080 A4 1.89747 0.00000 0.00000 0.00003 0.00004 1.89751 A5 1.92311 0.00001 0.00001 0.00011 0.00012 1.92323 A6 1.92895 -0.00001 -0.00004 -0.00016 -0.00020 1.92875 A7 1.91961 0.00000 0.00003 -0.00002 0.00000 1.91961 A8 1.99801 0.00001 0.00011 0.00026 0.00037 1.99839 A9 1.82007 0.00000 0.00005 -0.00006 -0.00001 1.82006 A10 1.90890 0.00000 -0.00002 -0.00002 -0.00005 1.90885 A11 1.88649 0.00000 -0.00012 -0.00008 -0.00020 1.88629 A12 1.92648 -0.00001 -0.00006 -0.00009 -0.00016 1.92633 A13 1.87871 0.00000 -0.00003 -0.00008 -0.00010 1.87860 A14 1.91990 0.00000 -0.00004 -0.00005 -0.00008 1.91982 A15 2.01315 0.00001 0.00001 0.00018 0.00019 2.01334 A16 1.87010 0.00000 0.00002 -0.00001 0.00001 1.87011 A17 1.86065 0.00000 0.00011 0.00003 0.00014 1.86079 A18 1.91489 -0.00001 -0.00006 -0.00009 -0.00016 1.91473 A19 1.93766 0.00000 -0.00001 0.00010 0.00010 1.93775 A20 1.97833 0.00000 -0.00001 -0.00006 -0.00007 1.97826 A21 1.87122 -0.00001 0.00005 -0.00010 -0.00005 1.87116 A22 1.93042 0.00000 -0.00002 -0.00003 -0.00005 1.93037 A23 1.84145 0.00000 -0.00006 0.00009 0.00003 1.84148 A24 1.89820 0.00000 0.00005 0.00000 0.00005 1.89825 A25 1.91443 0.00000 -0.00002 -0.00007 -0.00009 1.91434 A26 1.93047 0.00000 -0.00001 0.00003 0.00002 1.93049 A27 1.92433 0.00001 0.00000 0.00004 0.00003 1.92437 A28 1.89468 0.00000 0.00001 0.00001 0.00002 1.89470 A29 1.89579 0.00000 0.00001 -0.00002 -0.00001 1.89578 A30 1.90352 0.00000 0.00002 0.00002 0.00004 1.90356 A31 1.89411 -0.00004 -0.00011 0.00001 -0.00009 1.89402 A32 1.76574 -0.00002 -0.00007 0.00003 -0.00003 1.76570 A33 1.95684 -0.00003 0.00013 -0.00020 -0.00007 1.95677 D1 -1.10823 0.00000 0.00017 0.00113 0.00131 -1.10692 D2 1.04898 0.00000 0.00025 0.00128 0.00152 1.05050 D3 -3.12738 0.00000 0.00027 0.00127 0.00153 -3.12585 D4 3.09159 0.00000 0.00016 0.00108 0.00124 3.09282 D5 -1.03439 0.00000 0.00023 0.00122 0.00145 -1.03294 D6 1.07243 0.00000 0.00025 0.00121 0.00147 1.07390 D7 0.99410 0.00000 0.00017 0.00107 0.00124 0.99534 D8 -3.13188 0.00000 0.00024 0.00121 0.00146 -3.13042 D9 -1.02505 0.00000 0.00027 0.00120 0.00147 -1.02358 D10 2.73740 0.00000 0.00075 0.00336 0.00410 2.74151 D11 0.70539 0.00000 0.00077 0.00343 0.00420 0.70959 D12 -1.47148 0.00001 0.00088 0.00345 0.00433 -1.46715 D13 -1.38284 0.00001 0.00085 0.00350 0.00434 -1.37850 D14 2.86833 0.00001 0.00087 0.00357 0.00444 2.87277 D15 0.69146 0.00001 0.00097 0.00359 0.00457 0.69603 D16 0.69054 0.00000 0.00065 0.00333 0.00398 0.69452 D17 -1.34147 0.00000 0.00067 0.00340 0.00407 -1.33740 D18 2.76484 0.00001 0.00078 0.00343 0.00421 2.76905 D19 2.98310 -0.00001 0.00025 -0.00052 -0.00027 2.98282 D20 0.94086 0.00000 0.00025 -0.00043 -0.00018 0.94068 D21 -1.14612 0.00000 0.00038 -0.00030 0.00008 -1.14604 D22 -0.79719 0.00001 0.00032 0.00248 0.00280 -0.79439 D23 -2.98245 0.00000 0.00037 0.00247 0.00284 -2.97961 D24 1.20584 0.00000 0.00028 0.00258 0.00285 1.20869 D25 1.28709 0.00001 0.00037 0.00251 0.00289 1.28998 D26 -0.89817 0.00001 0.00042 0.00251 0.00293 -0.89524 D27 -2.99307 0.00001 0.00033 0.00261 0.00294 -2.99013 D28 -2.97667 0.00000 0.00042 0.00248 0.00290 -2.97377 D29 1.12125 0.00000 0.00047 0.00247 0.00294 1.12419 D30 -0.97364 0.00000 0.00037 0.00258 0.00295 -0.97069 D31 1.13014 0.00001 0.00012 0.00067 0.00078 1.13092 D32 -0.95927 0.00001 0.00012 0.00069 0.00081 -0.95846 D33 -3.06610 0.00000 0.00011 0.00062 0.00073 -3.06537 D34 -1.05901 0.00000 0.00015 0.00059 0.00075 -1.05826 D35 3.13477 0.00000 0.00016 0.00061 0.00077 3.13554 D36 1.02794 0.00000 0.00015 0.00055 0.00069 1.02864 D37 -3.07358 0.00000 0.00021 0.00050 0.00071 -3.07287 D38 1.12020 0.00000 0.00021 0.00053 0.00074 1.12093 D39 -0.98663 -0.00001 0.00020 0.00046 0.00066 -0.98597 D40 -2.83943 0.00000 0.00001 -0.00011 -0.00010 -2.83953 D41 -0.77293 0.00000 0.00000 0.00000 0.00000 -0.77293 D42 1.29845 0.00000 -0.00004 0.00002 -0.00002 1.29843 D43 -1.89603 0.00000 0.00073 0.00027 0.00101 -1.89503 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.016559 0.001800 NO RMS Displacement 0.004091 0.001200 NO Predicted change in Energy=-2.255598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.069755 2.273613 -0.143935 2 6 0 1.060839 1.884050 -0.363224 3 1 0 1.212369 1.921340 -1.442144 4 1 0 1.805032 2.517685 0.116218 5 6 0 1.179759 0.456212 0.132961 6 1 0 1.076332 0.428845 1.224047 7 6 0 0.183739 -0.518056 -0.495198 8 1 0 0.599828 -1.520896 -0.402795 9 1 0 0.079642 -0.309532 -1.562682 10 6 0 -1.185336 -0.555323 0.154159 11 1 0 -1.102005 -0.592831 1.241533 12 6 0 -2.059231 -1.683298 -0.352449 13 1 0 -1.619198 -2.640788 -0.076284 14 1 0 -2.147531 -1.642312 -1.438217 15 1 0 -3.052272 -1.617416 0.087694 16 8 0 2.515875 0.080105 -0.194451 17 8 0 2.796392 -1.174657 0.420093 18 1 0 3.408452 -0.909781 1.113653 19 8 0 -1.840524 0.717685 -0.144149 20 8 0 -2.849453 0.945169 0.643361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087242 0.000000 3 H 1.764940 1.090147 0.000000 4 H 1.771564 1.088661 1.770697 0.000000 5 C 2.147494 1.516266 2.151422 2.154280 0.000000 6 H 2.507537 2.153436 3.058532 2.474175 1.096318 7 C 2.815989 2.560631 2.811661 3.495447 1.528344 8 H 3.840090 3.436241 3.647525 4.246414 2.128922 9 H 2.947131 2.685749 2.504874 3.713332 2.161440 10 C 3.109179 3.356118 3.798820 4.288021 2.572416 11 H 3.392498 3.658972 4.345055 4.403693 2.745154 12 C 4.498134 4.739296 4.988409 5.727167 3.912056 13 H 5.196968 5.266791 5.540429 6.194534 4.179635 14 H 4.682520 4.887174 4.897812 5.945133 4.235948 15 H 4.994078 5.420450 5.748945 6.379129 4.712968 16 O 3.285960 2.323754 2.577985 2.558048 1.426135 17 O 4.432070 3.602973 3.944901 3.835169 2.314234 18 H 4.781467 3.936743 4.401150 3.913229 2.791911 19 O 2.463753 3.134694 3.528985 4.074049 3.044218 20 O 3.302479 4.145490 4.669115 4.941145 4.090737 6 7 8 9 10 6 H 0.000000 7 C 2.156188 0.000000 8 H 2.583634 1.089659 0.000000 9 H 3.050319 1.092629 1.755942 0.000000 10 C 2.688567 1.515725 2.104600 2.146654 0.000000 11 H 2.406092 2.162167 2.541920 3.056168 1.091207 12 C 4.096126 2.531617 2.664490 2.815435 1.514158 13 H 4.287119 2.816392 2.506959 3.245025 2.142546 14 H 4.665901 2.754643 2.938507 2.598479 2.154768 15 H 4.745931 3.467005 3.686154 3.774015 2.148933 16 O 2.050863 2.426336 2.505564 2.821189 3.771507 17 O 2.485189 2.845143 2.371058 3.472832 4.038372 18 H 2.691262 3.625000 3.249837 4.313240 4.706289 19 O 3.234724 2.397484 3.321665 2.598932 1.462466 20 O 4.001946 3.554939 4.367317 3.875628 2.293486 11 12 13 14 15 11 H 0.000000 12 C 2.155500 0.000000 13 H 2.489630 1.089350 0.000000 14 H 3.061959 1.090123 1.769449 0.000000 15 H 2.486898 1.088208 1.768581 1.774142 0.000000 16 O 3.950184 4.905727 4.951369 5.124552 5.827989 17 O 4.026261 4.942936 4.679035 5.302300 5.874810 18 H 4.523387 5.713435 5.448816 6.157725 6.579840 19 O 2.045232 2.419905 3.366442 2.708958 2.640982 20 O 2.403503 2.919748 3.858821 3.394218 2.629971 16 17 18 19 20 16 O 0.000000 17 O 1.425055 0.000000 18 H 1.867540 0.962186 0.000000 19 O 4.403096 5.039872 5.637593 0.000000 20 O 5.498819 6.034821 6.543958 1.299945 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.058629 2.273878 0.138307 2 6 0 -1.051537 1.886231 0.352684 3 1 0 -1.206704 1.919843 1.431208 4 1 0 -1.792315 2.523742 -0.126911 5 6 0 -1.172672 0.460623 -0.149342 6 1 0 -1.065539 0.437114 -1.240160 7 6 0 -0.181526 -0.518778 0.478542 8 1 0 -0.600055 -1.520104 0.380883 9 1 0 -0.080556 -0.314600 1.547165 10 6 0 1.189684 -0.557371 -0.166217 11 1 0 1.110021 -0.590518 -1.254007 12 6 0 2.058705 -1.689679 0.339111 13 1 0 1.616994 -2.644890 0.057783 14 1 0 2.143353 -1.653061 1.425325 15 1 0 3.053444 -1.624877 -0.097343 16 8 0 -2.510948 0.086978 0.172016 17 8 0 -2.792790 -1.164659 -0.448268 18 1 0 -3.401709 -0.895457 -1.142925 19 8 0 1.847341 0.712675 0.139199 20 8 0 2.859617 0.940352 -0.643946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6691743 0.8811897 0.7148964 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.2760405782 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 492.2644607546 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 -0.000037 0.000313 Ang= -0.04 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) = -497.865266460 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004620 0.000006175 -0.000002253 2 6 -0.000004450 -0.000016318 0.000003149 3 1 -0.000007989 0.000005112 -0.000007204 4 1 0.000003891 0.000002353 0.000006857 5 6 0.000023607 -0.000000353 0.000002362 6 1 -0.000013077 -0.000002448 0.000006758 7 6 0.000009361 0.000013522 0.000015071 8 1 -0.000004362 -0.000004926 -0.000008117 9 1 0.000005148 0.000003282 -0.000015057 10 6 0.000007650 -0.000002919 0.000005746 11 1 -0.000002686 0.000004175 0.000020490 12 6 0.000004810 0.000011063 0.000006311 13 1 -0.000000784 -0.000008870 -0.000000791 14 1 0.000000149 -0.000002446 -0.000010025 15 1 -0.000003631 -0.000002160 0.000000533 16 8 -0.000025384 0.000021417 -0.000022726 17 8 0.000004071 -0.000028761 0.000009561 18 1 0.000013508 0.000002110 0.000009111 19 8 -0.000111989 0.000026941 0.000061364 20 8 0.000106777 -0.000026950 -0.000081140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111989 RMS 0.000026372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136496 RMS 0.000015776 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.66D-07 DEPred=-2.26D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.62D-02 DXMaxT set to 4.04D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00412 0.00442 0.00476 0.00557 Eigenvalues --- 0.00626 0.01322 0.03540 0.04010 0.04384 Eigenvalues --- 0.04849 0.04955 0.05482 0.05669 0.05688 Eigenvalues --- 0.05774 0.05786 0.07814 0.07938 0.08767 Eigenvalues --- 0.12543 0.15499 0.15788 0.15998 0.16009 Eigenvalues --- 0.16037 0.16086 0.16139 0.17037 0.17570 Eigenvalues --- 0.19491 0.20589 0.24410 0.25951 0.28280 Eigenvalues --- 0.28932 0.29749 0.30831 0.33008 0.33639 Eigenvalues --- 0.33971 0.34142 0.34152 0.34166 0.34246 Eigenvalues --- 0.34312 0.34336 0.34923 0.35583 0.35770 Eigenvalues --- 0.39299 0.43895 0.52836 0.77669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.46976993D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.35532 -1.28913 0.03045 -0.08371 -0.01292 Iteration 1 RMS(Cart)= 0.00933208 RMS(Int)= 0.00002626 Iteration 2 RMS(Cart)= 0.00003804 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05459 0.00001 -0.00008 0.00004 -0.00004 2.05455 R2 2.06008 0.00001 -0.00010 0.00003 -0.00006 2.06002 R3 2.05727 0.00001 -0.00008 0.00004 -0.00003 2.05724 R4 2.86533 0.00000 -0.00010 0.00002 -0.00008 2.86525 R5 2.07174 0.00001 -0.00009 0.00004 -0.00005 2.07169 R6 2.88815 -0.00001 -0.00027 -0.00015 -0.00041 2.88774 R7 2.69501 0.00000 0.00026 -0.00005 0.00021 2.69521 R8 2.05916 0.00000 -0.00011 0.00007 -0.00004 2.05912 R9 2.06477 0.00001 -0.00008 0.00006 -0.00002 2.06475 R10 2.86430 0.00000 0.00000 0.00009 0.00010 2.86440 R11 2.06208 0.00002 -0.00010 0.00008 -0.00002 2.06206 R12 2.86134 0.00000 0.00004 0.00001 0.00005 2.86139 R13 2.76366 0.00001 -0.00024 0.00009 -0.00016 2.76350 R14 2.05857 0.00001 -0.00009 0.00005 -0.00005 2.05853 R15 2.06003 0.00001 -0.00010 0.00005 -0.00004 2.05999 R16 2.05642 0.00000 -0.00007 0.00003 -0.00004 2.05637 R17 2.69296 0.00004 -0.00012 0.00009 -0.00003 2.69294 R18 1.81827 0.00002 -0.00021 0.00009 -0.00012 1.81815 R19 2.45654 -0.00014 0.00021 -0.00019 0.00002 2.45656 A1 1.89027 -0.00001 -0.00012 -0.00012 -0.00025 1.89002 A2 1.90261 0.00000 -0.00005 -0.00004 -0.00009 1.90252 A3 1.92080 0.00001 0.00025 0.00009 0.00034 1.92114 A4 1.89751 0.00000 0.00005 0.00004 0.00009 1.89760 A5 1.92323 0.00001 0.00016 0.00012 0.00028 1.92351 A6 1.92875 -0.00001 -0.00029 -0.00010 -0.00038 1.92837 A7 1.91961 0.00000 -0.00002 0.00005 0.00003 1.91964 A8 1.99839 -0.00001 0.00052 0.00008 0.00061 1.99899 A9 1.82006 0.00001 -0.00004 0.00010 0.00006 1.82013 A10 1.90885 0.00000 -0.00004 -0.00008 -0.00013 1.90872 A11 1.88629 0.00001 -0.00026 0.00017 -0.00010 1.88619 A12 1.92633 -0.00001 -0.00021 -0.00029 -0.00050 1.92583 A13 1.87860 0.00000 -0.00017 -0.00007 -0.00024 1.87836 A14 1.91982 0.00000 -0.00015 -0.00007 -0.00022 1.91960 A15 2.01334 0.00000 0.00024 0.00004 0.00028 2.01362 A16 1.87011 0.00000 0.00005 -0.00009 -0.00003 1.87008 A17 1.86079 0.00000 0.00026 0.00022 0.00048 1.86128 A18 1.91473 0.00000 -0.00023 -0.00003 -0.00026 1.91446 A19 1.93775 0.00000 0.00017 0.00017 0.00034 1.93809 A20 1.97826 0.00000 -0.00011 -0.00011 -0.00022 1.97804 A21 1.87116 0.00000 -0.00010 0.00005 -0.00005 1.87111 A22 1.93037 0.00000 -0.00009 -0.00002 -0.00011 1.93026 A23 1.84148 0.00000 0.00005 0.00006 0.00011 1.84159 A24 1.89825 -0.00001 0.00009 -0.00014 -0.00005 1.89821 A25 1.91434 0.00001 -0.00015 0.00007 -0.00008 1.91426 A26 1.93049 0.00000 0.00002 -0.00001 0.00001 1.93050 A27 1.92437 0.00000 0.00001 -0.00003 -0.00001 1.92435 A28 1.89470 0.00000 0.00005 -0.00002 0.00003 1.89473 A29 1.89578 0.00000 0.00001 -0.00001 -0.00001 1.89577 A30 1.90356 0.00000 0.00006 0.00000 0.00007 1.90363 A31 1.89402 0.00003 -0.00002 0.00001 -0.00001 1.89401 A32 1.76570 0.00000 -0.00001 -0.00006 -0.00007 1.76564 A33 1.95677 -0.00001 -0.00014 0.00018 0.00005 1.95682 D1 -1.10692 0.00001 0.00194 0.00079 0.00273 -1.10419 D2 1.05050 0.00000 0.00225 0.00078 0.00303 1.05354 D3 -3.12585 0.00000 0.00227 0.00053 0.00280 -3.12305 D4 3.09282 0.00001 0.00183 0.00081 0.00265 3.09547 D5 -1.03294 0.00000 0.00215 0.00080 0.00295 -1.02999 D6 1.07390 0.00000 0.00217 0.00055 0.00271 1.07661 D7 0.99534 0.00000 0.00185 0.00075 0.00260 0.99794 D8 -3.13042 0.00000 0.00217 0.00073 0.00290 -3.12752 D9 -1.02358 -0.00001 0.00219 0.00048 0.00266 -1.02092 D10 2.74151 0.00000 0.00601 0.00297 0.00898 2.75049 D11 0.70959 0.00001 0.00612 0.00315 0.00927 0.71886 D12 -1.46715 0.00001 0.00637 0.00322 0.00959 -1.45756 D13 -1.37850 0.00000 0.00633 0.00303 0.00936 -1.36914 D14 2.87277 0.00000 0.00644 0.00321 0.00965 2.88241 D15 0.69603 0.00000 0.00669 0.00328 0.00997 0.70600 D16 0.69452 0.00000 0.00586 0.00300 0.00886 0.70338 D17 -1.33740 0.00001 0.00597 0.00318 0.00915 -1.32825 D18 2.76905 0.00001 0.00622 0.00325 0.00947 2.77852 D19 2.98282 0.00000 -0.00051 0.00013 -0.00037 2.98245 D20 0.94068 -0.00001 -0.00035 -0.00004 -0.00039 0.94029 D21 -1.14604 -0.00001 -0.00001 0.00013 0.00012 -1.14592 D22 -0.79439 0.00000 0.00393 0.00250 0.00643 -0.78796 D23 -2.97961 0.00000 0.00399 0.00248 0.00648 -2.97313 D24 1.20869 0.00001 0.00402 0.00269 0.00671 1.21539 D25 1.28998 0.00001 0.00405 0.00259 0.00664 1.29662 D26 -0.89524 0.00000 0.00411 0.00257 0.00669 -0.88856 D27 -2.99013 0.00001 0.00414 0.00278 0.00691 -2.98322 D28 -2.97377 0.00000 0.00414 0.00259 0.00672 -2.96705 D29 1.12419 0.00000 0.00420 0.00257 0.00677 1.13096 D30 -0.97069 0.00001 0.00423 0.00278 0.00700 -0.96369 D31 1.13092 0.00000 0.00121 0.00035 0.00156 1.13248 D32 -0.95846 0.00000 0.00124 0.00033 0.00157 -0.95689 D33 -3.06537 0.00000 0.00114 0.00035 0.00149 -3.06388 D34 -1.05826 0.00000 0.00114 0.00022 0.00137 -1.05690 D35 3.13554 0.00000 0.00117 0.00021 0.00138 3.13692 D36 1.02864 0.00000 0.00107 0.00023 0.00129 1.02993 D37 -3.07287 0.00000 0.00108 0.00024 0.00132 -3.07155 D38 1.12093 0.00000 0.00110 0.00023 0.00133 1.12226 D39 -0.98597 0.00000 0.00100 0.00025 0.00125 -0.98472 D40 -2.83953 0.00000 -0.00020 -0.00004 -0.00025 -2.83978 D41 -0.77293 0.00000 -0.00003 0.00021 0.00017 -0.77276 D42 1.29843 0.00000 -0.00006 0.00014 0.00008 1.29852 D43 -1.89503 -0.00001 0.00055 -0.00164 -0.00109 -1.89611 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.038331 0.001800 NO RMS Displacement 0.009332 0.001200 NO Predicted change in Energy=-3.366210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.068725 2.272945 -0.128317 2 6 0 1.058387 1.884149 -0.355153 3 1 0 1.203256 1.926121 -1.434782 4 1 0 1.805471 2.515690 0.122515 5 6 0 1.180635 0.454390 0.134525 6 1 0 1.081206 0.422262 1.225826 7 6 0 0.184159 -0.518924 -0.493858 8 1 0 0.598162 -1.522319 -0.398406 9 1 0 0.083283 -0.312328 -1.562013 10 6 0 -1.186881 -0.551756 0.151698 11 1 0 -1.107161 -0.580398 1.239602 12 6 0 -2.058336 -1.684493 -0.348522 13 1 0 -1.619207 -2.639280 -0.061855 14 1 0 -2.141976 -1.653293 -1.434961 15 1 0 -3.053227 -1.614970 0.086799 16 8 0 2.516075 0.081049 -0.199232 17 8 0 2.800225 -1.175751 0.409419 18 1 0 3.415248 -0.912959 1.101060 19 8 0 -1.841961 0.718188 -0.159232 20 8 0 -2.853619 0.951492 0.623077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087220 0.000000 3 H 1.764737 1.090113 0.000000 4 H 1.771477 1.088644 1.770714 0.000000 5 C 2.147690 1.516225 2.151564 2.153954 0.000000 6 H 2.506761 2.153400 3.058648 2.474732 1.096293 7 C 2.818062 2.560912 2.811074 3.495346 1.528126 8 H 3.841521 3.437689 3.651295 4.246701 2.128537 9 H 2.956236 2.689209 2.506228 3.715003 2.161083 10 C 3.103852 3.351383 3.790719 4.285353 2.572501 11 H 3.375719 3.647854 4.332782 4.395119 2.743355 12 C 4.498243 4.738060 4.985426 5.726466 3.911405 13 H 5.194563 5.264688 5.540227 6.191617 4.177137 14 H 4.691466 4.890992 4.899263 5.948822 4.236196 15 H 4.990866 5.417059 5.742141 6.377349 4.712762 16 O 3.286177 2.323862 2.579607 2.556551 1.426246 17 O 4.432127 3.602992 3.946264 3.833873 2.314303 18 H 4.781273 3.936898 4.402702 3.912105 2.792370 19 O 2.463524 3.132072 3.515605 4.076047 3.048274 20 O 3.294074 4.138910 4.652195 4.940081 4.094020 6 7 8 9 10 6 H 0.000000 7 C 2.155884 0.000000 8 H 2.579313 1.089639 0.000000 9 H 3.050823 1.092617 1.755894 0.000000 10 C 2.691966 1.515775 2.104991 2.146497 0.000000 11 H 2.407170 2.162446 2.545273 3.055825 1.091197 12 C 4.095572 2.531493 2.661911 2.818143 1.514182 13 H 4.280583 2.816854 2.505513 3.250178 2.142490 14 H 4.666542 2.753792 2.932568 2.601174 2.154779 15 H 4.747761 3.466865 3.684651 3.775335 2.148926 16 O 2.050870 2.425820 2.507759 2.816096 3.772994 17 O 2.484993 2.844492 2.371028 3.466096 4.043860 18 H 2.691865 3.624771 3.248953 4.307518 4.712892 19 O 3.248210 2.397412 3.321337 2.595443 1.462383 20 O 4.015749 3.554963 4.367833 3.872629 2.293462 11 12 13 14 15 11 H 0.000000 12 C 2.155435 0.000000 13 H 2.488971 1.089325 0.000000 14 H 3.061900 1.090100 1.769429 0.000000 15 H 2.487261 1.088186 1.768537 1.774148 0.000000 16 O 3.954188 4.905575 4.951729 5.121758 5.828845 17 O 4.038727 4.943572 4.679252 5.296710 5.878767 18 H 4.536737 5.714602 5.447779 6.153230 6.585038 19 O 2.045237 2.419819 3.366258 2.709504 2.640326 20 O 2.403520 2.919743 3.858309 3.395123 2.629481 16 17 18 19 20 16 O 0.000000 17 O 1.425042 0.000000 18 H 1.867438 0.962122 0.000000 19 O 4.404546 5.045816 5.646878 0.000000 20 O 5.501589 6.044565 6.557694 1.299958 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053803 2.272757 0.118628 2 6 0 -1.045684 1.887538 0.341847 3 1 0 -1.192733 1.926113 1.421307 4 1 0 -1.788896 2.524193 -0.135072 5 6 0 -1.173229 0.460183 -0.153461 6 1 0 -1.071549 0.431698 -1.244657 7 6 0 -0.182482 -0.519917 0.473431 8 1 0 -0.600743 -1.521090 0.373310 9 1 0 -0.083030 -0.317775 1.542571 10 6 0 1.189812 -0.556454 -0.169257 11 1 0 1.112352 -0.580665 -1.257432 12 6 0 2.055109 -1.694936 0.328604 13 1 0 1.612359 -2.646672 0.037398 14 1 0 2.136503 -1.668178 1.415331 15 1 0 3.051253 -1.628227 -0.104286 16 8 0 -2.511049 0.091562 0.175982 17 8 0 -2.799461 -1.161669 -0.438001 18 1 0 -3.411788 -0.893545 -1.129987 19 8 0 1.849862 0.709379 0.147865 20 8 0 2.864264 0.941092 -0.631357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6752939 0.8808485 0.7138294 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.2645587848 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 492.2529763205 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000422 -0.000089 0.000764 Ang= -0.10 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) = -497.865266919 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018397 0.000004346 0.000003050 2 6 0.000000707 -0.000018651 0.000003602 3 1 -0.000000610 0.000002222 -0.000019511 4 1 0.000010566 0.000019181 0.000009990 5 6 0.000098025 -0.000019421 -0.000011566 6 1 -0.000019762 0.000006887 0.000028067 7 6 -0.000033579 0.000023357 0.000008671 8 1 -0.000006038 -0.000016696 -0.000009441 9 1 0.000003077 0.000003202 -0.000028603 10 6 0.000036629 -0.000048283 0.000009327 11 1 -0.000005052 0.000006270 0.000035527 12 6 0.000006125 0.000024334 0.000016519 13 1 0.000003044 -0.000023238 -0.000002182 14 1 -0.000003588 -0.000001083 -0.000025245 15 1 -0.000019228 -0.000002875 0.000005218 16 8 -0.000062998 0.000048392 -0.000013506 17 8 -0.000020544 -0.000052884 -0.000026368 18 1 0.000050658 0.000016939 0.000050956 19 8 -0.000141726 0.000065397 0.000052350 20 8 0.000122691 -0.000037397 -0.000086853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141726 RMS 0.000038855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154270 RMS 0.000022762 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 2 3 4 5 6 7 8 9 DE= -4.60D-07 DEPred=-3.37D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.59D-02 DXMaxT set to 4.04D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00415 0.00442 0.00475 0.00546 Eigenvalues --- 0.00627 0.01322 0.03534 0.04016 0.04394 Eigenvalues --- 0.04848 0.04963 0.05482 0.05669 0.05689 Eigenvalues --- 0.05783 0.05801 0.07831 0.07941 0.08804 Eigenvalues --- 0.12567 0.15564 0.15906 0.16000 0.16015 Eigenvalues --- 0.16040 0.16092 0.16185 0.17158 0.17536 Eigenvalues --- 0.19521 0.20722 0.24539 0.26107 0.28265 Eigenvalues --- 0.29297 0.29748 0.30902 0.33073 0.33630 Eigenvalues --- 0.33970 0.34142 0.34152 0.34171 0.34246 Eigenvalues --- 0.34325 0.34338 0.34910 0.35517 0.35813 Eigenvalues --- 0.39445 0.44208 0.52651 0.82350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.85583981D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70809 -1.07696 -0.00699 0.28528 0.09057 Iteration 1 RMS(Cart)= 0.00511884 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05455 0.00002 0.00001 0.00002 0.00003 2.05458 R2 2.06002 0.00002 0.00002 0.00000 0.00002 2.06003 R3 2.05724 0.00002 0.00003 0.00002 0.00005 2.05729 R4 2.86525 0.00001 -0.00002 0.00002 0.00000 2.86525 R5 2.07169 0.00003 0.00004 0.00001 0.00005 2.07174 R6 2.88774 0.00004 -0.00014 0.00011 -0.00003 2.88771 R7 2.69521 -0.00004 0.00005 -0.00012 -0.00007 2.69514 R8 2.05912 0.00001 0.00001 0.00002 0.00003 2.05915 R9 2.06475 0.00003 0.00005 0.00000 0.00006 2.06480 R10 2.86440 0.00001 0.00006 0.00001 0.00007 2.86447 R11 2.06206 0.00004 0.00008 -0.00001 0.00007 2.06213 R12 2.86139 0.00001 0.00004 0.00000 0.00005 2.86144 R13 2.76350 0.00004 -0.00005 0.00017 0.00012 2.76362 R14 2.05853 0.00002 0.00002 0.00001 0.00004 2.05856 R15 2.05999 0.00003 0.00003 0.00002 0.00005 2.06004 R16 2.05637 0.00002 0.00001 0.00003 0.00004 2.05641 R17 2.69294 0.00005 0.00001 0.00015 0.00015 2.69309 R18 1.81815 0.00007 0.00004 0.00004 0.00007 1.81822 R19 2.45656 -0.00015 -0.00019 -0.00002 -0.00020 2.45636 A1 1.89002 0.00000 -0.00013 -0.00002 -0.00015 1.88987 A2 1.90252 0.00000 -0.00004 -0.00003 -0.00007 1.90245 A3 1.92114 -0.00001 0.00012 -0.00002 0.00010 1.92125 A4 1.89760 0.00000 0.00005 0.00001 0.00006 1.89766 A5 1.92351 0.00000 0.00015 -0.00002 0.00013 1.92364 A6 1.92837 0.00001 -0.00014 0.00007 -0.00008 1.92829 A7 1.91964 0.00000 0.00000 -0.00007 -0.00007 1.91957 A8 1.99899 -0.00003 0.00015 -0.00001 0.00014 1.99913 A9 1.82013 0.00000 0.00001 0.00000 0.00001 1.82013 A10 1.90872 0.00000 -0.00006 -0.00001 -0.00007 1.90865 A11 1.88619 0.00000 0.00014 -0.00006 0.00008 1.88628 A12 1.92583 0.00002 -0.00023 0.00015 -0.00008 1.92574 A13 1.87836 0.00001 -0.00008 0.00005 -0.00003 1.87833 A14 1.91960 0.00000 -0.00006 -0.00006 -0.00012 1.91948 A15 2.01362 0.00000 0.00012 0.00006 0.00017 2.01379 A16 1.87008 0.00000 -0.00006 -0.00004 -0.00011 1.86997 A17 1.86128 -0.00001 0.00014 0.00008 0.00022 1.86150 A18 1.91446 0.00000 -0.00006 -0.00008 -0.00014 1.91433 A19 1.93809 0.00000 0.00019 0.00009 0.00028 1.93837 A20 1.97804 0.00001 -0.00011 0.00009 -0.00002 1.97802 A21 1.87111 0.00000 -0.00007 0.00001 -0.00006 1.87105 A22 1.93026 0.00000 -0.00002 0.00002 0.00000 1.93026 A23 1.84159 0.00001 0.00013 -0.00012 0.00001 1.84160 A24 1.89821 -0.00002 -0.00011 -0.00012 -0.00023 1.89798 A25 1.91426 0.00001 0.00001 0.00006 0.00007 1.91433 A26 1.93050 0.00000 0.00002 -0.00005 -0.00003 1.93046 A27 1.92435 0.00000 0.00000 0.00002 0.00002 1.92437 A28 1.89473 -0.00001 -0.00002 -0.00002 -0.00003 1.89469 A29 1.89577 -0.00001 -0.00002 0.00000 -0.00002 1.89575 A30 1.90363 0.00000 0.00001 -0.00002 -0.00001 1.90362 A31 1.89401 0.00005 0.00009 -0.00006 0.00003 1.89404 A32 1.76564 0.00001 0.00003 -0.00017 -0.00014 1.76549 A33 1.95682 -0.00003 -0.00006 0.00005 -0.00001 1.95681 D1 -1.10419 0.00000 0.00117 0.00002 0.00119 -1.10300 D2 1.05354 -0.00001 0.00120 -0.00005 0.00114 1.05468 D3 -3.12305 0.00000 0.00100 0.00012 0.00112 -3.12192 D4 3.09547 0.00001 0.00116 0.00007 0.00123 3.09670 D5 -1.02999 0.00000 0.00119 -0.00001 0.00118 -1.02881 D6 1.07661 0.00000 0.00100 0.00017 0.00116 1.07777 D7 0.99794 0.00000 0.00110 0.00002 0.00112 0.99906 D8 -3.12752 -0.00001 0.00113 -0.00006 0.00107 -3.12645 D9 -1.02092 0.00000 0.00093 0.00012 0.00105 -1.01987 D10 2.75049 0.00000 0.00388 0.00089 0.00477 2.75525 D11 0.71886 0.00000 0.00403 0.00094 0.00498 0.72384 D12 -1.45756 0.00000 0.00407 0.00106 0.00513 -1.45243 D13 -1.36914 -0.00001 0.00394 0.00078 0.00472 -1.36442 D14 2.88241 -0.00001 0.00409 0.00084 0.00493 2.88734 D15 0.70600 -0.00001 0.00413 0.00095 0.00508 0.71108 D16 0.70338 0.00001 0.00393 0.00079 0.00472 0.70810 D17 -1.32825 0.00001 0.00409 0.00085 0.00494 -1.32331 D18 2.77852 0.00001 0.00413 0.00096 0.00509 2.78361 D19 2.98245 0.00000 -0.00035 -0.00033 -0.00068 2.98177 D20 0.94029 0.00000 -0.00041 -0.00023 -0.00064 0.93965 D21 -1.14592 -0.00002 -0.00029 -0.00026 -0.00055 -1.14647 D22 -0.78796 0.00000 0.00305 0.00100 0.00405 -0.78391 D23 -2.97313 -0.00001 0.00301 0.00083 0.00384 -2.96929 D24 1.21539 0.00001 0.00326 0.00091 0.00417 1.21957 D25 1.29662 0.00001 0.00312 0.00115 0.00427 1.30089 D26 -0.88856 0.00000 0.00308 0.00098 0.00406 -0.88450 D27 -2.98322 0.00001 0.00333 0.00106 0.00440 -2.97882 D28 -2.96705 0.00000 0.00310 0.00110 0.00420 -2.96285 D29 1.13096 -0.00001 0.00305 0.00093 0.00398 1.13495 D30 -0.96369 0.00001 0.00331 0.00101 0.00432 -0.95938 D31 1.13248 0.00000 0.00062 -0.00003 0.00059 1.13307 D32 -0.95689 0.00000 0.00062 -0.00001 0.00061 -0.95629 D33 -3.06388 0.00001 0.00060 0.00003 0.00063 -3.06325 D34 -1.05690 -0.00001 0.00046 -0.00023 0.00023 -1.05667 D35 3.13692 -0.00001 0.00046 -0.00022 0.00024 3.13716 D36 1.02993 0.00000 0.00044 -0.00017 0.00027 1.03020 D37 -3.07155 0.00000 0.00038 -0.00004 0.00035 -3.07120 D38 1.12226 0.00000 0.00038 -0.00002 0.00036 1.12263 D39 -0.98472 0.00000 0.00036 0.00002 0.00039 -0.98434 D40 -2.83978 0.00000 -0.00011 0.00025 0.00014 -2.83964 D41 -0.77276 0.00000 0.00014 0.00029 0.00044 -0.77232 D42 1.29852 0.00000 0.00013 0.00020 0.00033 1.29884 D43 -1.89611 -0.00001 -0.00135 -0.00005 -0.00140 -1.89751 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.021272 0.001800 NO RMS Displacement 0.005119 0.001200 NO Predicted change in Energy=-7.688110D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.068085 2.272170 -0.120028 2 6 0 1.057162 1.884055 -0.350640 3 1 0 1.198765 1.928672 -1.430607 4 1 0 1.805492 2.514665 0.126365 5 6 0 1.181235 0.453211 0.135400 6 1 0 1.083822 0.418492 1.226828 7 6 0 0.184282 -0.519389 -0.493299 8 1 0 0.596981 -1.523212 -0.396544 9 1 0 0.085104 -0.313581 -1.561796 10 6 0 -1.187785 -0.549837 0.150279 11 1 0 -1.110055 -0.573365 1.238486 12 6 0 -2.058044 -1.685149 -0.346245 13 1 0 -1.619376 -2.638518 -0.054136 14 1 0 -2.139474 -1.659170 -1.433013 15 1 0 -3.053860 -1.613717 0.086703 16 8 0 2.516234 0.081507 -0.201770 17 8 0 2.802687 -1.176200 0.404113 18 1 0 3.419971 -0.914157 1.094076 19 8 0 -1.842972 0.718351 -0.167802 20 8 0 -2.855791 0.954987 0.611820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087239 0.000000 3 H 1.764665 1.090123 0.000000 4 H 1.771467 1.088669 1.770781 0.000000 5 C 2.147780 1.516227 2.151667 2.153920 0.000000 6 H 2.506365 2.153368 3.058728 2.475029 1.096317 7 C 2.818800 2.561018 2.810822 3.495395 1.528113 8 H 3.842020 3.438509 3.653345 4.247161 2.128512 9 H 2.960590 2.690985 2.507020 3.715992 2.161006 10 C 3.100645 3.348811 3.786533 4.283859 2.572661 11 H 3.366103 3.641575 4.326072 4.390120 2.742383 12 C 4.497997 4.737483 4.984210 5.726143 3.911202 13 H 5.192950 5.263596 5.540381 6.190121 4.175900 14 H 4.696028 4.893307 4.900659 5.951077 4.236647 15 H 4.988928 5.415365 5.738952 6.376395 4.712812 16 O 3.286202 2.323841 2.580269 2.555990 1.426208 17 O 4.432159 3.603009 3.947024 3.833279 2.314367 18 H 4.781409 3.937012 4.403346 3.911499 2.792972 19 O 2.463489 3.130986 3.508806 4.077324 3.050911 20 O 3.289320 4.135299 4.643166 4.939212 4.095892 6 7 8 9 10 6 H 0.000000 7 C 2.155837 0.000000 8 H 2.577318 1.089653 0.000000 9 H 3.051196 1.092648 1.755858 0.000000 10 C 2.693848 1.515813 2.105200 2.146454 0.000000 11 H 2.407698 2.162707 2.547450 3.055728 1.091233 12 C 4.095264 2.531531 2.660435 2.819902 1.514206 13 H 4.277086 2.817225 2.504674 3.253249 2.142580 14 H 4.667020 2.753544 2.929324 2.603064 2.154796 15 H 4.748702 3.466918 3.683797 3.776374 2.148981 16 O 2.050916 2.425710 2.509301 2.813567 3.773897 17 O 2.484835 2.844784 2.372047 3.463260 4.047300 18 H 2.692800 3.625643 3.249948 4.305309 4.717510 19 O 3.255922 2.397437 3.321189 2.593372 1.462445 20 O 4.023258 3.554872 4.368055 3.870754 2.293416 11 12 13 14 15 11 H 0.000000 12 C 2.155486 0.000000 13 H 2.489003 1.089344 0.000000 14 H 3.061957 1.090125 1.769443 0.000000 15 H 2.487431 1.088207 1.768558 1.774178 0.000000 16 O 3.956408 4.905708 4.952132 5.120697 5.829490 17 O 4.045879 4.944571 4.680066 5.294644 5.881438 18 H 4.545121 5.716432 5.448562 6.152126 6.588981 19 O 2.045322 2.419692 3.366227 2.709479 2.639993 20 O 2.403366 2.919693 3.858173 3.395331 2.629300 16 17 18 19 20 16 O 0.000000 17 O 1.425123 0.000000 18 H 1.867432 0.962161 0.000000 19 O 4.405610 5.049610 5.652962 0.000000 20 O 5.503049 6.050081 6.565931 1.299850 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.051135 2.271758 0.107982 2 6 0 -1.042604 1.888120 0.335796 3 1 0 -1.185489 1.929553 1.415720 4 1 0 -1.786867 2.524477 -0.139939 5 6 0 -1.173666 0.459748 -0.155649 6 1 0 -1.074901 0.428492 -1.247061 7 6 0 -0.182833 -0.520481 0.470873 8 1 0 -0.600775 -1.521714 0.369870 9 1 0 -0.084060 -0.319113 1.540253 10 6 0 1.189958 -0.555947 -0.170903 11 1 0 1.113637 -0.575083 -1.259296 12 6 0 2.053412 -1.697722 0.322673 13 1 0 1.610048 -2.647649 0.026467 14 1 0 2.133446 -1.676149 1.409642 15 1 0 3.050206 -1.630058 -0.108625 16 8 0 -2.511115 0.093989 0.178300 17 8 0 -2.803456 -1.159941 -0.432579 18 1 0 -3.418350 -0.892069 -1.122437 19 8 0 1.851489 0.707534 0.152728 20 8 0 2.866662 0.941574 -0.624613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6786911 0.8805339 0.7131955 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.2446022842 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 492.2330185991 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000229 -0.000066 0.000408 Ang= -0.05 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) = -497.865267118 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009129 0.000001817 0.000000363 2 6 -0.000007552 -0.000002670 -0.000001596 3 1 0.000001080 0.000001847 -0.000008552 4 1 0.000001363 0.000006783 0.000003309 5 6 0.000072890 -0.000011194 -0.000004607 6 1 -0.000012910 0.000001766 0.000013089 7 6 -0.000020720 0.000010999 0.000004937 8 1 0.000003047 -0.000007617 -0.000004759 9 1 0.000001539 0.000002173 -0.000011651 10 6 0.000031087 -0.000038842 0.000011881 11 1 -0.000004071 0.000005447 0.000012892 12 6 0.000004328 0.000010623 0.000008150 13 1 0.000001383 -0.000009285 -0.000002664 14 1 -0.000001657 -0.000000640 -0.000010904 15 1 -0.000005303 -0.000000288 0.000001466 16 8 -0.000053027 0.000013791 0.000002260 17 8 -0.000009002 -0.000012539 -0.000014320 18 1 0.000019806 0.000002408 0.000021399 19 8 -0.000061939 0.000041475 0.000012222 20 8 0.000048787 -0.000016056 -0.000032917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072890 RMS 0.000019961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060511 RMS 0.000010551 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 2 3 4 5 6 7 8 9 10 DE= -1.99D-07 DEPred=-7.69D-08 R= 2.59D+00 Trust test= 2.59D+00 RLast= 1.98D-02 DXMaxT set to 4.04D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00408 0.00442 0.00459 0.00536 Eigenvalues --- 0.00628 0.01346 0.03525 0.03994 0.04319 Eigenvalues --- 0.04828 0.04962 0.05407 0.05665 0.05682 Eigenvalues --- 0.05740 0.05786 0.07855 0.07998 0.08799 Eigenvalues --- 0.12545 0.15551 0.15879 0.15986 0.16005 Eigenvalues --- 0.16033 0.16099 0.16105 0.17111 0.17610 Eigenvalues --- 0.19529 0.20634 0.24585 0.26136 0.28261 Eigenvalues --- 0.29271 0.29873 0.30936 0.33192 0.33679 Eigenvalues --- 0.33968 0.34142 0.34150 0.34171 0.34256 Eigenvalues --- 0.34292 0.34339 0.34978 0.35450 0.35675 Eigenvalues --- 0.36558 0.44911 0.52708 0.62693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.67073642D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40709 -0.31727 -0.41445 0.35827 -0.03364 Iteration 1 RMS(Cart)= 0.00186197 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05458 0.00001 0.00003 -0.00001 0.00002 2.05461 R2 2.06003 0.00001 0.00002 0.00000 0.00002 2.06005 R3 2.05729 0.00001 0.00003 -0.00002 0.00002 2.05731 R4 2.86525 0.00001 0.00001 0.00003 0.00004 2.86529 R5 2.07174 0.00001 0.00004 0.00000 0.00004 2.07178 R6 2.88771 0.00001 0.00000 0.00000 0.00000 2.88771 R7 2.69514 -0.00004 -0.00005 -0.00010 -0.00015 2.69499 R8 2.05915 0.00001 0.00003 -0.00001 0.00002 2.05917 R9 2.06480 0.00001 0.00004 0.00000 0.00004 2.06484 R10 2.86447 -0.00001 0.00004 -0.00006 -0.00002 2.86445 R11 2.06213 0.00001 0.00004 -0.00001 0.00004 2.06217 R12 2.86144 0.00000 0.00001 0.00000 0.00001 2.86144 R13 2.76362 0.00003 0.00009 0.00005 0.00014 2.76376 R14 2.05856 0.00001 0.00003 -0.00001 0.00002 2.05858 R15 2.06004 0.00001 0.00004 0.00000 0.00003 2.06007 R16 2.05641 0.00001 0.00003 -0.00001 0.00002 2.05643 R17 2.69309 0.00002 0.00009 -0.00001 0.00008 2.69317 R18 1.81822 0.00003 0.00007 -0.00003 0.00004 1.81826 R19 2.45636 -0.00006 -0.00009 -0.00005 -0.00014 2.45622 A1 1.88987 0.00000 -0.00005 -0.00001 -0.00006 1.88981 A2 1.90245 0.00000 -0.00002 -0.00001 -0.00003 1.90242 A3 1.92125 0.00000 0.00002 0.00001 0.00003 1.92128 A4 1.89766 0.00000 0.00002 0.00000 0.00002 1.89768 A5 1.92364 0.00000 0.00004 0.00001 0.00005 1.92369 A6 1.92829 0.00000 -0.00001 0.00001 0.00000 1.92829 A7 1.91957 0.00000 -0.00002 0.00001 -0.00001 1.91955 A8 1.99913 -0.00002 0.00001 -0.00005 -0.00004 1.99909 A9 1.82013 0.00001 0.00002 0.00008 0.00010 1.82023 A10 1.90865 0.00000 -0.00003 -0.00005 -0.00008 1.90857 A11 1.88628 0.00000 0.00008 0.00004 0.00012 1.88639 A12 1.92574 0.00000 -0.00004 -0.00002 -0.00006 1.92569 A13 1.87833 0.00000 -0.00001 0.00000 -0.00001 1.87833 A14 1.91948 0.00000 -0.00004 0.00000 -0.00004 1.91944 A15 2.01379 -0.00001 0.00004 -0.00002 0.00001 2.01380 A16 1.86997 0.00000 -0.00005 0.00000 -0.00006 1.86991 A17 1.86150 0.00000 0.00009 0.00003 0.00012 1.86162 A18 1.91433 0.00000 -0.00003 0.00000 -0.00004 1.91429 A19 1.93837 0.00000 0.00011 0.00004 0.00015 1.93853 A20 1.97802 0.00001 -0.00001 0.00003 0.00003 1.97805 A21 1.87105 0.00000 0.00000 -0.00007 -0.00007 1.87097 A22 1.93026 0.00000 0.00000 0.00005 0.00005 1.93031 A23 1.84160 0.00000 0.00000 -0.00003 -0.00003 1.84157 A24 1.89798 -0.00001 -0.00011 -0.00003 -0.00014 1.89784 A25 1.91433 0.00001 0.00005 0.00002 0.00007 1.91440 A26 1.93046 0.00000 -0.00002 0.00000 -0.00002 1.93044 A27 1.92437 0.00000 0.00000 0.00000 0.00000 1.92437 A28 1.89469 0.00000 -0.00002 -0.00001 -0.00003 1.89466 A29 1.89575 0.00000 0.00000 0.00000 0.00000 1.89575 A30 1.90362 0.00000 -0.00001 -0.00001 -0.00002 1.90360 A31 1.89404 0.00002 0.00003 0.00001 0.00004 1.89408 A32 1.76549 0.00001 -0.00006 0.00009 0.00002 1.76552 A33 1.95681 -0.00001 0.00003 -0.00007 -0.00004 1.95677 D1 -1.10300 0.00000 0.00032 -0.00007 0.00025 -1.10274 D2 1.05468 0.00000 0.00027 -0.00017 0.00010 1.05478 D3 -3.12192 -0.00001 0.00024 -0.00017 0.00007 -3.12185 D4 3.09670 0.00001 0.00035 -0.00007 0.00028 3.09698 D5 -1.02881 0.00000 0.00030 -0.00017 0.00013 -1.02868 D6 1.07777 0.00000 0.00027 -0.00017 0.00010 1.07787 D7 0.99906 0.00000 0.00030 -0.00008 0.00023 0.99929 D8 -3.12645 0.00000 0.00025 -0.00018 0.00008 -3.12637 D9 -1.01987 -0.00001 0.00022 -0.00017 0.00005 -1.01982 D10 2.75525 0.00000 0.00146 0.00011 0.00157 2.75682 D11 0.72384 0.00000 0.00155 0.00011 0.00166 0.72550 D12 -1.45243 0.00000 0.00160 0.00013 0.00173 -1.45070 D13 -1.36442 0.00000 0.00141 0.00004 0.00145 -1.36297 D14 2.88734 0.00000 0.00150 0.00004 0.00155 2.88889 D15 0.71108 0.00000 0.00155 0.00006 0.00162 0.71269 D16 0.70810 0.00000 0.00146 0.00005 0.00151 0.70962 D17 -1.32331 0.00000 0.00155 0.00005 0.00160 -1.32171 D18 2.78361 0.00000 0.00160 0.00007 0.00167 2.78528 D19 2.98177 0.00001 -0.00019 0.00027 0.00008 2.98186 D20 0.93965 0.00000 -0.00020 0.00020 0.00000 0.93965 D21 -1.14647 0.00000 -0.00019 0.00025 0.00006 -1.14641 D22 -0.78391 0.00000 0.00137 0.00039 0.00175 -0.78216 D23 -2.96929 0.00000 0.00128 0.00027 0.00154 -2.96775 D24 1.21957 0.00000 0.00142 0.00033 0.00176 1.22132 D25 1.30089 0.00000 0.00145 0.00039 0.00184 1.30273 D26 -0.88450 0.00000 0.00136 0.00027 0.00163 -0.88287 D27 -2.97882 0.00000 0.00150 0.00034 0.00184 -2.97698 D28 -2.96285 0.00000 0.00142 0.00040 0.00182 -2.96103 D29 1.13495 0.00000 0.00133 0.00028 0.00161 1.13656 D30 -0.95938 0.00000 0.00148 0.00035 0.00183 -0.95755 D31 1.13307 0.00000 0.00013 -0.00002 0.00011 1.13318 D32 -0.95629 0.00000 0.00013 -0.00002 0.00012 -0.95617 D33 -3.06325 0.00000 0.00016 0.00000 0.00016 -3.06309 D34 -1.05667 0.00000 -0.00001 -0.00014 -0.00015 -1.05682 D35 3.13716 0.00000 -0.00001 -0.00013 -0.00015 3.13701 D36 1.03020 0.00000 0.00001 -0.00012 -0.00011 1.03009 D37 -3.07120 0.00000 0.00005 -0.00011 -0.00006 -3.07126 D38 1.12263 0.00000 0.00005 -0.00011 -0.00006 1.12257 D39 -0.98434 0.00000 0.00007 -0.00009 -0.00002 -0.98436 D40 -2.83964 0.00000 0.00007 0.00021 0.00028 -2.83936 D41 -0.77232 0.00000 0.00019 0.00021 0.00041 -0.77192 D42 1.29884 0.00000 0.00014 0.00023 0.00038 1.29922 D43 -1.89751 0.00000 -0.00089 0.00007 -0.00082 -1.89834 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007747 0.001800 NO RMS Displacement 0.001862 0.001200 NO Predicted change in Energy=-2.965838D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.067658 2.271779 -0.117383 2 6 0 1.056668 1.884070 -0.349018 3 1 0 1.197445 1.929655 -1.429062 4 1 0 1.805176 2.514487 0.127985 5 6 0 1.181457 0.452840 0.135767 6 1 0 1.084582 0.417187 1.227233 7 6 0 0.184360 -0.519473 -0.493146 8 1 0 0.596637 -1.523451 -0.396062 9 1 0 0.085763 -0.313829 -1.561747 10 6 0 -1.188028 -0.549130 0.149763 11 1 0 -1.111028 -0.570623 1.238082 12 6 0 -2.057829 -1.685435 -0.345301 13 1 0 -1.619249 -2.638276 -0.051309 14 1 0 -2.138607 -1.661339 -1.432179 15 1 0 -3.053932 -1.613370 0.086905 16 8 0 2.516241 0.081677 -0.202510 17 8 0 2.803328 -1.176548 0.402098 18 1 0 3.421594 -0.915110 1.091443 19 8 0 -1.843367 0.718368 -0.171089 20 8 0 -2.856406 0.956338 0.607720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087251 0.000000 3 H 1.764644 1.090134 0.000000 4 H 1.771464 1.088679 1.770808 0.000000 5 C 2.147830 1.516248 2.151727 2.153944 0.000000 6 H 2.506320 2.153391 3.058791 2.475131 1.096337 7 C 2.818848 2.560998 2.810784 3.495392 1.528112 8 H 3.842037 3.438755 3.654039 4.247368 2.128516 9 H 2.961736 2.691491 2.507321 3.716308 2.160990 10 C 3.099297 3.347821 3.785174 4.283165 2.572664 11 H 3.362415 3.639136 4.323667 4.387991 2.741908 12 C 4.497687 4.737243 4.983997 5.725920 3.911090 13 H 5.192173 5.263153 5.540574 6.189491 4.175398 14 H 4.697415 4.894175 4.901478 5.951896 4.236866 15 H 4.988030 5.414716 5.738065 6.375879 4.712763 16 O 3.286237 2.323884 2.580441 2.556053 1.426128 17 O 4.432236 3.603106 3.947215 3.833430 2.314369 18 H 4.781884 3.937411 4.403688 3.911930 2.793352 19 O 2.463328 3.130611 3.506601 4.077666 3.051921 20 O 3.287295 4.133786 4.639993 4.938453 4.096411 6 7 8 9 10 6 H 0.000000 7 C 2.155791 0.000000 8 H 2.576675 1.089665 0.000000 9 H 3.051301 1.092666 1.755847 0.000000 10 C 2.694340 1.515803 2.105292 2.146434 0.000000 11 H 2.407611 2.162821 2.548416 3.055699 1.091252 12 C 4.094953 2.531548 2.659888 2.820644 1.514210 13 H 4.275655 2.817366 2.504364 3.254465 2.142641 14 H 4.667086 2.753510 2.928158 2.603919 2.154797 15 H 4.748770 3.466930 3.683476 3.776844 2.148990 16 O 2.050946 2.425597 2.509736 2.812680 3.774072 17 O 2.484940 2.844680 2.372107 3.462099 4.048241 18 H 2.693525 3.625898 3.250098 4.304500 4.719038 19 O 3.258666 2.397424 3.321142 2.592470 1.462521 20 O 4.025651 3.554740 4.368116 3.869919 2.293392 11 12 13 14 15 11 H 0.000000 12 C 2.155538 0.000000 13 H 2.489179 1.089354 0.000000 14 H 3.062005 1.090142 1.769447 0.000000 15 H 2.487451 1.088217 1.768574 1.774186 0.000000 16 O 3.957003 4.905629 4.952098 5.120332 5.829560 17 O 4.048234 4.944535 4.679895 5.293612 5.881978 18 H 4.548058 5.716793 5.448420 6.151534 6.590076 19 O 2.045381 2.419631 3.366250 2.709339 2.639893 20 O 2.403187 2.919750 3.858255 3.395388 2.629385 16 17 18 19 20 16 O 0.000000 17 O 1.425166 0.000000 18 H 1.867502 0.962184 0.000000 19 O 4.405966 5.050844 5.655267 0.000000 20 O 5.503348 6.051783 6.568834 1.299778 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.049918 2.271289 0.104399 2 6 0 -1.041390 1.888421 0.333552 3 1 0 -1.183115 1.930941 1.413597 4 1 0 -1.785744 2.524819 -0.142008 5 6 0 -1.173821 0.459675 -0.156505 6 1 0 -1.075928 0.427380 -1.247985 7 6 0 -0.183009 -0.520577 0.470010 8 1 0 -0.600914 -1.521824 0.368870 9 1 0 -0.084436 -0.319332 1.539451 10 6 0 1.189907 -0.555787 -0.171489 11 1 0 1.114005 -0.572938 -1.259963 12 6 0 2.052638 -1.698820 0.320450 13 1 0 1.608942 -2.648075 0.022556 14 1 0 2.132333 -1.679081 1.407495 15 1 0 3.049620 -1.630911 -0.110399 16 8 0 -2.511085 0.094950 0.178969 17 8 0 -2.804688 -1.159435 -0.430469 18 1 0 -3.420675 -0.891993 -1.119550 19 8 0 1.852126 0.706781 0.154632 20 8 0 2.867382 0.941736 -0.622203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6797451 0.8804990 0.7130045 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.2424966829 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 492.2309125161 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000022 0.000155 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865267166 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000978 -0.000002349 0.000000744 2 6 0.000001133 -0.000000388 -0.000000136 3 1 0.000001108 -0.000000784 -0.000000309 4 1 -0.000000693 0.000002157 0.000000199 5 6 0.000020317 -0.000009627 0.000000774 6 1 -0.000003114 0.000002582 0.000003194 7 6 -0.000009222 -0.000003140 -0.000000708 8 1 0.000001841 0.000000680 -0.000002190 9 1 -0.000000743 0.000000369 -0.000000389 10 6 0.000015603 -0.000017879 0.000000647 11 1 -0.000003092 0.000002410 -0.000001314 12 6 0.000000014 0.000003317 0.000001832 13 1 0.000001370 -0.000001083 -0.000000814 14 1 0.000000570 -0.000000165 -0.000000978 15 1 -0.000000072 -0.000000406 -0.000000376 16 8 -0.000007632 0.000002411 0.000006531 17 8 -0.000005501 0.000004996 -0.000005794 18 1 0.000001110 0.000005923 0.000001875 19 8 -0.000007955 0.000008638 -0.000004376 20 8 -0.000004063 0.000002338 0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020317 RMS 0.000005276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016179 RMS 0.000003377 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 2 3 4 5 6 7 8 9 10 11 DE= -4.76D-08 DEPred=-2.97D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 7.20D-03 DXMaxT set to 4.04D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00364 0.00440 0.00446 0.00544 Eigenvalues --- 0.00625 0.01360 0.03510 0.03879 0.04221 Eigenvalues --- 0.04809 0.04941 0.05324 0.05662 0.05673 Eigenvalues --- 0.05721 0.05784 0.07853 0.08084 0.08838 Eigenvalues --- 0.12558 0.15429 0.15721 0.15991 0.16003 Eigenvalues --- 0.16042 0.16101 0.16219 0.16985 0.17976 Eigenvalues --- 0.19509 0.20499 0.24512 0.25759 0.28331 Eigenvalues --- 0.28657 0.29960 0.30940 0.32132 0.33432 Eigenvalues --- 0.33816 0.33980 0.34143 0.34166 0.34175 Eigenvalues --- 0.34272 0.34339 0.34713 0.35009 0.35552 Eigenvalues --- 0.37059 0.44032 0.53249 0.63890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.15439558D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01406 0.10439 -0.23054 0.14457 -0.03248 Iteration 1 RMS(Cart)= 0.00022298 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05461 0.00000 0.00001 -0.00001 0.00000 2.05461 R2 2.06005 0.00000 0.00001 0.00000 0.00001 2.06006 R3 2.05731 0.00000 0.00001 0.00000 0.00000 2.05731 R4 2.86529 0.00000 0.00001 -0.00001 0.00000 2.86529 R5 2.07178 0.00000 0.00001 0.00000 0.00001 2.07179 R6 2.88771 0.00001 0.00004 0.00000 0.00004 2.88775 R7 2.69499 -0.00001 -0.00003 -0.00003 -0.00006 2.69493 R8 2.05917 0.00000 0.00001 0.00000 0.00000 2.05917 R9 2.06484 0.00000 0.00001 0.00000 0.00001 2.06485 R10 2.86445 0.00000 0.00000 -0.00001 -0.00001 2.86444 R11 2.06217 0.00000 0.00001 -0.00001 0.00000 2.06217 R12 2.86144 0.00000 0.00000 -0.00002 -0.00001 2.86143 R13 2.76376 0.00002 0.00003 0.00004 0.00007 2.76383 R14 2.05858 0.00000 0.00001 0.00000 0.00000 2.05858 R15 2.06007 0.00000 0.00001 0.00000 0.00001 2.06007 R16 2.05643 0.00000 0.00001 0.00000 0.00000 2.05644 R17 2.69317 -0.00001 0.00002 -0.00003 -0.00002 2.69316 R18 1.81826 0.00000 0.00002 -0.00001 0.00001 1.81828 R19 2.45622 0.00000 -0.00003 0.00001 -0.00001 2.45621 A1 1.88981 0.00000 0.00001 0.00001 0.00001 1.88982 A2 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A3 1.92128 0.00000 -0.00002 -0.00001 -0.00003 1.92125 A4 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A5 1.92369 0.00000 -0.00001 0.00000 -0.00002 1.92367 A6 1.92829 0.00000 0.00003 0.00000 0.00003 1.92832 A7 1.91955 0.00000 -0.00001 0.00000 -0.00002 1.91954 A8 1.99909 0.00000 -0.00004 -0.00002 -0.00006 1.99903 A9 1.82023 0.00000 0.00000 -0.00002 -0.00002 1.82021 A10 1.90857 0.00000 0.00000 0.00000 0.00000 1.90857 A11 1.88639 0.00000 0.00002 0.00004 0.00005 1.88645 A12 1.92569 0.00001 0.00004 0.00001 0.00005 1.92574 A13 1.87833 0.00000 0.00002 -0.00001 0.00001 1.87834 A14 1.91944 0.00000 0.00001 0.00000 0.00001 1.91945 A15 2.01380 0.00000 0.00000 -0.00002 -0.00002 2.01378 A16 1.86991 0.00000 -0.00001 0.00000 -0.00001 1.86990 A17 1.86162 0.00000 -0.00002 0.00004 0.00002 1.86164 A18 1.91429 0.00000 0.00001 -0.00001 0.00000 1.91429 A19 1.93853 0.00000 0.00000 0.00002 0.00002 1.93855 A20 1.97805 0.00000 0.00002 0.00001 0.00003 1.97808 A21 1.87097 0.00000 0.00000 0.00001 0.00001 1.87098 A22 1.93031 0.00000 0.00001 0.00000 0.00001 1.93032 A23 1.84157 0.00000 -0.00001 -0.00002 -0.00003 1.84154 A24 1.89784 0.00000 -0.00002 -0.00002 -0.00004 1.89779 A25 1.91440 0.00000 0.00002 0.00000 0.00001 1.91442 A26 1.93044 0.00000 -0.00001 0.00000 -0.00001 1.93044 A27 1.92437 0.00000 0.00001 -0.00001 0.00000 1.92437 A28 1.89466 0.00000 -0.00001 0.00000 -0.00001 1.89466 A29 1.89575 0.00000 0.00000 0.00001 0.00001 1.89576 A30 1.90360 0.00000 -0.00001 0.00000 -0.00001 1.90359 A31 1.89408 0.00000 0.00000 -0.00001 -0.00001 1.89408 A32 1.76552 -0.00001 -0.00001 -0.00003 -0.00004 1.76548 A33 1.95677 0.00001 -0.00001 0.00003 0.00002 1.95679 D1 -1.10274 0.00000 -0.00012 -0.00003 -0.00015 -1.10289 D2 1.05478 0.00000 -0.00015 -0.00005 -0.00020 1.05457 D3 -3.12185 0.00000 -0.00013 -0.00006 -0.00019 -3.12204 D4 3.09698 0.00000 -0.00011 -0.00003 -0.00013 3.09685 D5 -1.02868 0.00000 -0.00014 -0.00005 -0.00019 -1.02888 D6 1.07787 0.00000 -0.00012 -0.00006 -0.00017 1.07770 D7 0.99929 0.00000 -0.00011 -0.00003 -0.00014 0.99915 D8 -3.12637 0.00000 -0.00015 -0.00005 -0.00020 -3.12657 D9 -1.01982 0.00000 -0.00013 -0.00006 -0.00018 -1.02000 D10 2.75682 0.00000 -0.00029 0.00002 -0.00027 2.75655 D11 0.72550 0.00000 -0.00029 0.00002 -0.00027 0.72523 D12 -1.45070 0.00000 -0.00030 0.00006 -0.00025 -1.45095 D13 -1.36297 0.00000 -0.00033 -0.00001 -0.00034 -1.36331 D14 2.88889 0.00000 -0.00033 0.00000 -0.00033 2.88856 D15 0.71269 0.00000 -0.00034 0.00003 -0.00031 0.71238 D16 0.70962 0.00000 -0.00028 0.00004 -0.00024 0.70938 D17 -1.32171 0.00000 -0.00029 0.00005 -0.00024 -1.32195 D18 2.78528 0.00000 -0.00030 0.00008 -0.00022 2.78506 D19 2.98186 0.00000 -0.00005 0.00000 -0.00004 2.98181 D20 0.93965 0.00000 -0.00004 0.00000 -0.00004 0.93962 D21 -1.14641 0.00000 -0.00007 -0.00003 -0.00010 -1.14651 D22 -0.78216 0.00000 -0.00012 0.00014 0.00002 -0.78214 D23 -2.96775 0.00000 -0.00016 0.00012 -0.00004 -2.96779 D24 1.22132 0.00000 -0.00014 0.00013 -0.00001 1.22132 D25 1.30273 0.00000 -0.00012 0.00015 0.00004 1.30277 D26 -0.88287 0.00000 -0.00015 0.00013 -0.00002 -0.88289 D27 -2.97698 0.00000 -0.00013 0.00014 0.00001 -2.97696 D28 -2.96103 0.00000 -0.00014 0.00017 0.00003 -2.96100 D29 1.13656 0.00000 -0.00017 0.00014 -0.00003 1.13653 D30 -0.95755 0.00000 -0.00015 0.00016 0.00001 -0.95754 D31 1.13318 0.00000 -0.00008 -0.00001 -0.00008 1.13310 D32 -0.95617 0.00000 -0.00008 -0.00001 -0.00008 -0.95625 D33 -3.06309 0.00000 -0.00007 0.00000 -0.00007 -3.06316 D34 -1.05682 0.00000 -0.00010 -0.00004 -0.00015 -1.05696 D35 3.13701 0.00000 -0.00010 -0.00004 -0.00014 3.13687 D36 1.03009 0.00000 -0.00009 -0.00004 -0.00013 1.02996 D37 -3.07126 0.00000 -0.00008 0.00000 -0.00009 -3.07135 D38 1.12257 0.00000 -0.00008 0.00000 -0.00009 1.12248 D39 -0.98436 0.00000 -0.00007 0.00000 -0.00007 -0.98443 D40 -2.83936 0.00000 0.00004 0.00008 0.00012 -2.83923 D41 -0.77192 0.00000 0.00004 0.00010 0.00014 -0.77178 D42 1.29922 0.00000 0.00003 0.00008 0.00011 1.29933 D43 -1.89834 0.00000 -0.00002 0.00010 0.00008 -1.89826 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-3.729313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5162 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0963 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5281 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4261 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0927 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5158 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0913 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5142 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4625 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0894 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0901 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4252 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2782 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0004 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.081 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.729 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.2191 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4827 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9823 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.5393 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.2916 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.3529 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0824 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.3338 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.6201 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.9759 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.3824 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1382 -DE/DX = 0.0 ! ! A17 A(8,7,10) 106.6628 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.6809 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0693 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.334 -DE/DX = 0.0 ! ! A21 A(7,10,19) 107.1988 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5987 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.5144 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.738 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.6872 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.6062 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2584 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5563 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.6184 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.068 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5229 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.1567 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1144 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.1826 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 60.4344 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.8689 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.4437 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.9393 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.7574 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.2551 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.128 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.4312 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 157.9544 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 41.568 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -83.1189 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -78.0924 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 165.5212 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 40.8343 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 40.658 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -75.7284 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 159.5847 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 170.8479 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 53.8382 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.6845 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -44.8143 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -170.0398 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 69.9766 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 74.641 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -50.5845 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -170.5682 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -169.6544 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 65.1201 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -54.8635 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 64.9267 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -54.7845 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -175.5023 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -60.5513 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 179.7375 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 59.0197 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -175.9704 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 64.3184 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -56.3994 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -162.6833 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -44.2276 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 74.4398 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -108.7667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.067658 2.271779 -0.117383 2 6 0 1.056668 1.884070 -0.349018 3 1 0 1.197445 1.929655 -1.429062 4 1 0 1.805176 2.514487 0.127985 5 6 0 1.181457 0.452840 0.135767 6 1 0 1.084582 0.417187 1.227233 7 6 0 0.184360 -0.519473 -0.493146 8 1 0 0.596637 -1.523451 -0.396062 9 1 0 0.085763 -0.313829 -1.561747 10 6 0 -1.188028 -0.549130 0.149763 11 1 0 -1.111028 -0.570623 1.238082 12 6 0 -2.057829 -1.685435 -0.345301 13 1 0 -1.619249 -2.638276 -0.051309 14 1 0 -2.138607 -1.661339 -1.432179 15 1 0 -3.053932 -1.613370 0.086905 16 8 0 2.516241 0.081677 -0.202510 17 8 0 2.803328 -1.176548 0.402098 18 1 0 3.421594 -0.915110 1.091443 19 8 0 -1.843367 0.718368 -0.171089 20 8 0 -2.856406 0.956338 0.607720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087251 0.000000 3 H 1.764644 1.090134 0.000000 4 H 1.771464 1.088679 1.770808 0.000000 5 C 2.147830 1.516248 2.151727 2.153944 0.000000 6 H 2.506320 2.153391 3.058791 2.475131 1.096337 7 C 2.818848 2.560998 2.810784 3.495392 1.528112 8 H 3.842037 3.438755 3.654039 4.247368 2.128516 9 H 2.961736 2.691491 2.507321 3.716308 2.160990 10 C 3.099297 3.347821 3.785174 4.283165 2.572664 11 H 3.362415 3.639136 4.323667 4.387991 2.741908 12 C 4.497687 4.737243 4.983997 5.725920 3.911090 13 H 5.192173 5.263153 5.540574 6.189491 4.175398 14 H 4.697415 4.894175 4.901478 5.951896 4.236866 15 H 4.988030 5.414716 5.738065 6.375879 4.712763 16 O 3.286237 2.323884 2.580441 2.556053 1.426128 17 O 4.432236 3.603106 3.947215 3.833430 2.314369 18 H 4.781884 3.937411 4.403688 3.911930 2.793352 19 O 2.463328 3.130611 3.506601 4.077666 3.051921 20 O 3.287295 4.133786 4.639993 4.938453 4.096411 6 7 8 9 10 6 H 0.000000 7 C 2.155791 0.000000 8 H 2.576675 1.089665 0.000000 9 H 3.051301 1.092666 1.755847 0.000000 10 C 2.694340 1.515803 2.105292 2.146434 0.000000 11 H 2.407611 2.162821 2.548416 3.055699 1.091252 12 C 4.094953 2.531548 2.659888 2.820644 1.514210 13 H 4.275655 2.817366 2.504364 3.254465 2.142641 14 H 4.667086 2.753510 2.928158 2.603919 2.154797 15 H 4.748770 3.466930 3.683476 3.776844 2.148990 16 O 2.050946 2.425597 2.509736 2.812680 3.774072 17 O 2.484940 2.844680 2.372107 3.462099 4.048241 18 H 2.693525 3.625898 3.250098 4.304500 4.719038 19 O 3.258666 2.397424 3.321142 2.592470 1.462521 20 O 4.025651 3.554740 4.368116 3.869919 2.293392 11 12 13 14 15 11 H 0.000000 12 C 2.155538 0.000000 13 H 2.489179 1.089354 0.000000 14 H 3.062005 1.090142 1.769447 0.000000 15 H 2.487451 1.088217 1.768574 1.774186 0.000000 16 O 3.957003 4.905629 4.952098 5.120332 5.829560 17 O 4.048234 4.944535 4.679895 5.293612 5.881978 18 H 4.548058 5.716793 5.448420 6.151534 6.590076 19 O 2.045381 2.419631 3.366250 2.709339 2.639893 20 O 2.403187 2.919750 3.858255 3.395388 2.629385 16 17 18 19 20 16 O 0.000000 17 O 1.425166 0.000000 18 H 1.867502 0.962184 0.000000 19 O 4.405966 5.050844 5.655267 0.000000 20 O 5.503348 6.051783 6.568834 1.299778 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.049918 2.271289 0.104399 2 6 0 -1.041390 1.888421 0.333552 3 1 0 -1.183115 1.930941 1.413597 4 1 0 -1.785744 2.524819 -0.142008 5 6 0 -1.173821 0.459675 -0.156505 6 1 0 -1.075928 0.427380 -1.247985 7 6 0 -0.183009 -0.520577 0.470010 8 1 0 -0.600914 -1.521824 0.368870 9 1 0 -0.084436 -0.319332 1.539451 10 6 0 1.189907 -0.555787 -0.171489 11 1 0 1.114005 -0.572938 -1.259963 12 6 0 2.052638 -1.698820 0.320450 13 1 0 1.608942 -2.648075 0.022556 14 1 0 2.132333 -1.679081 1.407495 15 1 0 3.049620 -1.630911 -0.110399 16 8 0 -2.511085 0.094950 0.178969 17 8 0 -2.804688 -1.159435 -0.430469 18 1 0 -3.420675 -0.891993 -1.119550 19 8 0 1.852126 0.706781 0.154632 20 8 0 2.867382 0.941736 -0.622203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6797451 0.8804990 0.7130045 ********************************************************************** 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 -- -19.37365 -19.32288 -19.31879 -19.31717 -10.36125 Alpha occ. eigenvalues -- -10.35209 -10.29717 -10.29117 -10.28199 -1.30927 Alpha occ. eigenvalues -- -1.24321 -1.02944 -0.99512 -0.88621 -0.85547 Alpha occ. eigenvalues -- -0.80379 -0.71597 -0.69620 -0.63904 -0.62295 Alpha occ. eigenvalues -- -0.60557 -0.59839 -0.56983 -0.55312 -0.53076 Alpha occ. eigenvalues -- -0.51173 -0.49913 -0.49148 -0.48278 -0.47050 Alpha occ. eigenvalues -- -0.45193 -0.44388 -0.43234 -0.39589 -0.36888 Alpha occ. eigenvalues -- -0.36575 -0.36177 Alpha virt. eigenvalues -- 0.02709 0.03468 0.03887 0.04212 0.05383 Alpha virt. eigenvalues -- 0.05477 0.05740 0.06542 0.07387 0.07843 Alpha virt. eigenvalues -- 0.08205 0.09623 0.10002 0.10715 0.11480 Alpha virt. eigenvalues -- 0.11777 0.11894 0.12152 0.12866 0.13142 Alpha virt. eigenvalues -- 0.13829 0.14057 0.14754 0.14893 0.15096 Alpha virt. eigenvalues -- 0.15922 0.16070 0.16498 0.17075 0.17394 Alpha virt. eigenvalues -- 0.17671 0.18864 0.19460 0.19770 0.20133 Alpha virt. eigenvalues -- 0.21132 0.21509 0.22203 0.22908 0.23048 Alpha virt. eigenvalues -- 0.23722 0.24096 0.24365 0.24816 0.25660 Alpha virt. eigenvalues -- 0.26043 0.26219 0.26654 0.27370 0.27756 Alpha virt. eigenvalues -- 0.28161 0.29096 0.29483 0.29930 0.30738 Alpha virt. eigenvalues -- 0.30883 0.31308 0.32317 0.32801 0.33006 Alpha virt. eigenvalues -- 0.33323 0.34254 0.34524 0.35216 0.35377 Alpha virt. eigenvalues -- 0.35968 0.36455 0.37142 0.38100 0.38267 Alpha virt. eigenvalues -- 0.38619 0.38959 0.39313 0.39738 0.40005 Alpha virt. eigenvalues -- 0.40566 0.41336 0.41439 0.41767 0.42181 Alpha virt. eigenvalues -- 0.42690 0.43049 0.43266 0.44749 0.44934 Alpha virt. eigenvalues -- 0.45246 0.45495 0.45957 0.46201 0.47263 Alpha virt. eigenvalues -- 0.47551 0.48448 0.48777 0.48829 0.49182 Alpha virt. eigenvalues -- 0.50098 0.50282 0.51294 0.52141 0.52862 Alpha virt. eigenvalues -- 0.52878 0.54271 0.54698 0.54989 0.55807 Alpha virt. eigenvalues -- 0.56795 0.57082 0.57389 0.57899 0.58315 Alpha virt. eigenvalues -- 0.58854 0.59788 0.60405 0.60911 0.61543 Alpha virt. eigenvalues -- 0.62003 0.62839 0.63611 0.64594 0.65144 Alpha virt. eigenvalues -- 0.66342 0.66535 0.67295 0.67825 0.69194 Alpha virt. eigenvalues -- 0.71427 0.71665 0.72140 0.73125 0.73589 Alpha virt. eigenvalues -- 0.73822 0.73948 0.74908 0.75235 0.75690 Alpha virt. eigenvalues -- 0.76951 0.78096 0.78983 0.79524 0.79918 Alpha virt. eigenvalues -- 0.80316 0.81516 0.81782 0.81835 0.82741 Alpha virt. eigenvalues -- 0.82987 0.83430 0.83838 0.85042 0.85341 Alpha virt. eigenvalues -- 0.86270 0.86509 0.87294 0.87509 0.88932 Alpha virt. eigenvalues -- 0.89368 0.89589 0.90091 0.91021 0.91101 Alpha virt. eigenvalues -- 0.92142 0.93114 0.93904 0.94478 0.94817 Alpha virt. eigenvalues -- 0.95302 0.96374 0.96650 0.97280 0.97710 Alpha virt. eigenvalues -- 0.98227 0.98770 0.99688 1.00374 1.01239 Alpha virt. eigenvalues -- 1.01841 1.02067 1.02380 1.03260 1.03911 Alpha virt. eigenvalues -- 1.04507 1.04907 1.06142 1.06855 1.07159 Alpha virt. eigenvalues -- 1.07557 1.08038 1.08591 1.09549 1.10721 Alpha virt. eigenvalues -- 1.11139 1.11440 1.12725 1.13269 1.13661 Alpha virt. eigenvalues -- 1.14188 1.15998 1.16587 1.16947 1.18042 Alpha virt. eigenvalues -- 1.18513 1.20018 1.20173 1.20480 1.21676 Alpha virt. eigenvalues -- 1.22405 1.23353 1.24116 1.24455 1.26107 Alpha virt. eigenvalues -- 1.27401 1.27645 1.28411 1.29381 1.30431 Alpha virt. eigenvalues -- 1.30863 1.31008 1.32270 1.33119 1.33220 Alpha virt. eigenvalues -- 1.34558 1.34980 1.35972 1.36727 1.38384 Alpha virt. eigenvalues -- 1.38706 1.39628 1.40055 1.40845 1.41711 Alpha virt. eigenvalues -- 1.42759 1.43816 1.44691 1.45199 1.46701 Alpha virt. eigenvalues -- 1.47696 1.48289 1.48739 1.49540 1.49955 Alpha virt. eigenvalues -- 1.50734 1.51649 1.52448 1.52686 1.53050 Alpha virt. eigenvalues -- 1.54530 1.55921 1.56871 1.57101 1.57822 Alpha virt. eigenvalues -- 1.58432 1.58806 1.59017 1.59799 1.60315 Alpha virt. eigenvalues -- 1.60940 1.61246 1.63187 1.63462 1.64409 Alpha virt. eigenvalues -- 1.64954 1.65148 1.66389 1.66629 1.68280 Alpha virt. eigenvalues -- 1.69575 1.69939 1.70367 1.70721 1.72359 Alpha virt. eigenvalues -- 1.72991 1.73732 1.74152 1.75054 1.76357 Alpha virt. eigenvalues -- 1.76861 1.77678 1.78168 1.79590 1.81114 Alpha virt. eigenvalues -- 1.81746 1.82313 1.82374 1.83580 1.84606 Alpha virt. eigenvalues -- 1.85888 1.86729 1.88043 1.88290 1.88969 Alpha virt. eigenvalues -- 1.89265 1.90404 1.91190 1.92669 1.93732 Alpha virt. eigenvalues -- 1.95056 1.96107 1.97422 1.98230 1.98523 Alpha virt. eigenvalues -- 2.00708 2.02403 2.04355 2.05010 2.05809 Alpha virt. eigenvalues -- 2.06603 2.08181 2.09300 2.09706 2.10704 Alpha virt. eigenvalues -- 2.10990 2.11463 2.12218 2.12468 2.13127 Alpha virt. eigenvalues -- 2.13831 2.14635 2.16569 2.18864 2.19013 Alpha virt. eigenvalues -- 2.20347 2.22526 2.22888 2.23854 2.23971 Alpha virt. eigenvalues -- 2.24723 2.25591 2.27008 2.28557 2.30096 Alpha virt. eigenvalues -- 2.31197 2.32236 2.33304 2.34988 2.35485 Alpha virt. eigenvalues -- 2.36516 2.37315 2.38877 2.40233 2.41024 Alpha virt. eigenvalues -- 2.42274 2.44096 2.45090 2.46211 2.47089 Alpha virt. eigenvalues -- 2.47514 2.49804 2.51704 2.53382 2.55154 Alpha virt. eigenvalues -- 2.56269 2.58368 2.60163 2.60806 2.63962 Alpha virt. eigenvalues -- 2.65625 2.68458 2.68909 2.70023 2.72282 Alpha virt. eigenvalues -- 2.72862 2.74361 2.77056 2.79976 2.80902 Alpha virt. eigenvalues -- 2.82792 2.84083 2.85794 2.88065 2.89100 Alpha virt. eigenvalues -- 2.89289 2.92214 2.95832 2.97005 2.98004 Alpha virt. eigenvalues -- 2.99839 3.01598 3.03777 3.05914 3.07723 Alpha virt. eigenvalues -- 3.11778 3.13360 3.15316 3.18881 3.19457 Alpha virt. eigenvalues -- 3.21791 3.24240 3.24519 3.26187 3.27819 Alpha virt. eigenvalues -- 3.28922 3.29546 3.30188 3.31161 3.33151 Alpha virt. eigenvalues -- 3.34846 3.37668 3.40393 3.40909 3.42083 Alpha virt. eigenvalues -- 3.44234 3.45643 3.46213 3.46961 3.48762 Alpha virt. eigenvalues -- 3.49406 3.50284 3.50970 3.52727 3.53807 Alpha virt. eigenvalues -- 3.54985 3.56113 3.57827 3.59079 3.60652 Alpha virt. eigenvalues -- 3.61204 3.62096 3.63596 3.64489 3.65774 Alpha virt. eigenvalues -- 3.68253 3.69614 3.70666 3.72021 3.72717 Alpha virt. eigenvalues -- 3.74296 3.75360 3.75946 3.76468 3.78078 Alpha virt. eigenvalues -- 3.79823 3.80769 3.83289 3.85351 3.86439 Alpha virt. eigenvalues -- 3.87661 3.90119 3.91433 3.92282 3.94142 Alpha virt. eigenvalues -- 3.96757 3.97032 3.98674 4.00131 4.01311 Alpha virt. eigenvalues -- 4.02283 4.02863 4.03816 4.04951 4.07380 Alpha virt. eigenvalues -- 4.08106 4.09182 4.09714 4.10440 4.11102 Alpha virt. eigenvalues -- 4.12745 4.13523 4.16311 4.17184 4.18076 Alpha virt. eigenvalues -- 4.20001 4.21981 4.23746 4.24895 4.25228 Alpha virt. eigenvalues -- 4.28581 4.29893 4.32133 4.32414 4.33880 Alpha virt. eigenvalues -- 4.35092 4.37951 4.39351 4.40583 4.41479 Alpha virt. eigenvalues -- 4.43415 4.45224 4.48386 4.49315 4.49636 Alpha virt. eigenvalues -- 4.51085 4.51815 4.53275 4.56578 4.58091 Alpha virt. eigenvalues -- 4.58855 4.59971 4.61255 4.62204 4.62574 Alpha virt. eigenvalues -- 4.65139 4.66688 4.68730 4.70856 4.72056 Alpha virt. eigenvalues -- 4.72522 4.74419 4.75015 4.75959 4.78359 Alpha virt. eigenvalues -- 4.79389 4.81367 4.83565 4.85117 4.88424 Alpha virt. eigenvalues -- 4.89247 4.91144 4.92531 4.95417 4.97217 Alpha virt. eigenvalues -- 4.98098 5.01459 5.02909 5.03197 5.04074 Alpha virt. eigenvalues -- 5.05825 5.06807 5.09109 5.10591 5.12428 Alpha virt. eigenvalues -- 5.13904 5.14534 5.16619 5.17606 5.19111 Alpha virt. eigenvalues -- 5.19721 5.20866 5.23891 5.25190 5.26666 Alpha virt. eigenvalues -- 5.27924 5.29007 5.30542 5.33594 5.35023 Alpha virt. eigenvalues -- 5.37753 5.40183 5.43329 5.44784 5.47085 Alpha virt. eigenvalues -- 5.49696 5.52226 5.53778 5.57344 5.61716 Alpha virt. eigenvalues -- 5.62279 5.65131 5.65524 5.68003 5.72796 Alpha virt. eigenvalues -- 5.78614 5.81421 5.83633 5.86335 5.90147 Alpha virt. eigenvalues -- 5.90753 5.93054 5.94402 5.95180 5.97566 Alpha virt. eigenvalues -- 5.99725 6.02178 6.04327 6.07505 6.10268 Alpha virt. eigenvalues -- 6.15784 6.21833 6.23554 6.26118 6.27371 Alpha virt. eigenvalues -- 6.27801 6.29675 6.36481 6.40755 6.43099 Alpha virt. eigenvalues -- 6.45044 6.46325 6.49318 6.51800 6.54555 Alpha virt. eigenvalues -- 6.55799 6.56496 6.59337 6.63717 6.64661 Alpha virt. eigenvalues -- 6.68064 6.68950 6.70277 6.73145 6.75920 Alpha virt. eigenvalues -- 6.77881 6.79776 6.79832 6.89059 6.90600 Alpha virt. eigenvalues -- 6.91880 6.96360 6.99106 7.00593 7.02239 Alpha virt. eigenvalues -- 7.03665 7.08556 7.10757 7.17608 7.18740 Alpha virt. eigenvalues -- 7.20554 7.24903 7.26721 7.28854 7.32662 Alpha virt. eigenvalues -- 7.38470 7.46804 7.47312 7.61664 7.72164 Alpha virt. eigenvalues -- 7.80073 7.81885 7.95995 8.23298 8.32691 Alpha virt. eigenvalues -- 8.37030 13.43943 14.83783 15.22767 15.50263 Alpha virt. eigenvalues -- 17.42655 17.68144 17.99363 18.22406 18.86257 Beta occ. eigenvalues -- -19.36470 -19.31879 -19.31717 -19.30611 -10.36159 Beta occ. eigenvalues -- -10.35210 -10.29715 -10.29090 -10.28197 -1.28081 Beta occ. eigenvalues -- -1.24321 -1.02914 -0.97095 -0.87334 -0.85010 Beta occ. eigenvalues -- -0.80328 -0.71001 -0.69479 -0.63611 -0.61032 Beta occ. eigenvalues -- -0.59961 -0.57442 -0.55788 -0.53886 -0.52121 Beta occ. eigenvalues -- -0.50744 -0.49656 -0.48465 -0.48190 -0.45278 Beta occ. eigenvalues -- -0.45105 -0.43439 -0.43209 -0.39473 -0.36289 Beta occ. eigenvalues -- -0.34943 Beta virt. eigenvalues -- -0.03286 0.02733 0.03507 0.03896 0.04282 Beta virt. eigenvalues -- 0.05412 0.05562 0.05769 0.06556 0.07408 Beta virt. eigenvalues -- 0.07885 0.08242 0.09668 0.10019 0.10834 Beta virt. eigenvalues -- 0.11578 0.11812 0.11924 0.12188 0.12912 Beta virt. eigenvalues -- 0.13224 0.13894 0.14205 0.14787 0.14939 Beta virt. eigenvalues -- 0.15135 0.15970 0.16103 0.16583 0.17197 Beta virt. eigenvalues -- 0.17450 0.17793 0.18915 0.19536 0.19848 Beta virt. eigenvalues -- 0.20255 0.21434 0.21790 0.22231 0.23041 Beta virt. eigenvalues -- 0.23442 0.23865 0.24305 0.24441 0.24938 Beta virt. eigenvalues -- 0.25731 0.26070 0.26325 0.26937 0.27565 Beta virt. eigenvalues -- 0.27827 0.28208 0.29113 0.29536 0.30034 Beta virt. eigenvalues -- 0.30842 0.31040 0.31383 0.32407 0.32808 Beta virt. eigenvalues -- 0.33096 0.33350 0.34316 0.34552 0.35279 Beta virt. eigenvalues -- 0.35416 0.36022 0.36517 0.37206 0.38137 Beta virt. eigenvalues -- 0.38315 0.38656 0.39033 0.39366 0.39763 Beta virt. eigenvalues -- 0.40050 0.40634 0.41354 0.41484 0.41786 Beta virt. eigenvalues -- 0.42197 0.42747 0.43099 0.43319 0.44770 Beta virt. eigenvalues -- 0.44966 0.45351 0.45555 0.45994 0.46243 Beta virt. eigenvalues -- 0.47285 0.47553 0.48496 0.48822 0.48894 Beta virt. eigenvalues -- 0.49199 0.50128 0.50299 0.51369 0.52177 Beta virt. eigenvalues -- 0.52892 0.52928 0.54364 0.54716 0.55014 Beta virt. eigenvalues -- 0.55843 0.56809 0.57113 0.57485 0.57969 Beta virt. eigenvalues -- 0.58353 0.58879 0.59852 0.60422 0.60950 Beta virt. eigenvalues -- 0.61583 0.62070 0.62984 0.63669 0.64640 Beta virt. eigenvalues -- 0.65185 0.66366 0.66574 0.67349 0.67900 Beta virt. eigenvalues -- 0.69248 0.71459 0.71756 0.72237 0.73309 Beta virt. eigenvalues -- 0.73630 0.73870 0.74068 0.74995 0.75359 Beta virt. eigenvalues -- 0.75829 0.77048 0.78121 0.79008 0.79584 Beta virt. eigenvalues -- 0.80088 0.80404 0.81764 0.81862 0.82016 Beta virt. eigenvalues -- 0.82877 0.83379 0.83504 0.83887 0.85072 Beta virt. eigenvalues -- 0.85410 0.86311 0.86573 0.87442 0.87565 Beta virt. eigenvalues -- 0.88981 0.89444 0.89698 0.90108 0.91095 Beta virt. eigenvalues -- 0.91155 0.92206 0.93230 0.94013 0.94535 Beta virt. eigenvalues -- 0.94880 0.95368 0.96433 0.96701 0.97349 Beta virt. eigenvalues -- 0.97781 0.98352 0.98795 0.99744 1.00419 Beta virt. eigenvalues -- 1.01469 1.01995 1.02124 1.02426 1.03294 Beta virt. eigenvalues -- 1.03934 1.04607 1.04989 1.06246 1.06965 Beta virt. eigenvalues -- 1.07240 1.07580 1.08204 1.08671 1.09675 Beta virt. eigenvalues -- 1.10793 1.11166 1.11516 1.12753 1.13295 Beta virt. eigenvalues -- 1.13714 1.14277 1.16031 1.16646 1.17064 Beta virt. eigenvalues -- 1.18079 1.18546 1.20064 1.20197 1.20522 Beta virt. eigenvalues -- 1.21706 1.22447 1.23396 1.24148 1.24521 Beta virt. eigenvalues -- 1.26195 1.27416 1.27687 1.28462 1.29487 Beta virt. eigenvalues -- 1.30622 1.30933 1.31041 1.32296 1.33143 Beta virt. eigenvalues -- 1.33261 1.34606 1.35022 1.36070 1.36896 Beta virt. eigenvalues -- 1.38417 1.38737 1.39760 1.40148 1.40928 Beta virt. eigenvalues -- 1.41835 1.42798 1.43832 1.44784 1.45606 Beta virt. eigenvalues -- 1.46745 1.47755 1.48344 1.48777 1.49593 Beta virt. eigenvalues -- 1.50104 1.50851 1.51834 1.52586 1.52718 Beta virt. eigenvalues -- 1.53067 1.54785 1.55967 1.56956 1.57131 Beta virt. eigenvalues -- 1.57847 1.58491 1.58844 1.59083 1.59855 Beta virt. eigenvalues -- 1.60392 1.60975 1.61332 1.63247 1.63521 Beta virt. eigenvalues -- 1.64445 1.65000 1.65238 1.66450 1.66698 Beta virt. eigenvalues -- 1.68418 1.69629 1.70023 1.70408 1.70780 Beta virt. eigenvalues -- 1.72425 1.73054 1.73754 1.74244 1.75118 Beta virt. eigenvalues -- 1.76458 1.76943 1.77779 1.78239 1.79688 Beta virt. eigenvalues -- 1.81200 1.81812 1.82384 1.82438 1.83657 Beta virt. eigenvalues -- 1.84647 1.85994 1.86783 1.88087 1.88387 Beta virt. eigenvalues -- 1.89127 1.89397 1.90626 1.91339 1.92717 Beta virt. eigenvalues -- 1.93855 1.95166 1.96232 1.97563 1.98363 Beta virt. eigenvalues -- 1.98648 2.00863 2.02534 2.04553 2.05236 Beta virt. eigenvalues -- 2.05943 2.06712 2.08351 2.09533 2.10134 Beta virt. eigenvalues -- 2.10949 2.11254 2.11714 2.12672 2.12865 Beta virt. eigenvalues -- 2.13592 2.14178 2.14960 2.17192 2.18964 Beta virt. eigenvalues -- 2.19153 2.20699 2.23148 2.23355 2.24114 Beta virt. eigenvalues -- 2.24376 2.24912 2.25930 2.27307 2.28903 Beta virt. eigenvalues -- 2.30452 2.31831 2.32518 2.33535 2.35123 Beta virt. eigenvalues -- 2.35576 2.36915 2.37564 2.38981 2.40318 Beta virt. eigenvalues -- 2.41442 2.42482 2.44395 2.45260 2.46546 Beta virt. eigenvalues -- 2.47214 2.47828 2.50058 2.51938 2.53531 Beta virt. eigenvalues -- 2.55346 2.56507 2.58852 2.60294 2.61065 Beta virt. eigenvalues -- 2.64100 2.65814 2.68648 2.69127 2.70531 Beta virt. eigenvalues -- 2.72483 2.73022 2.74678 2.77153 2.80122 Beta virt. eigenvalues -- 2.80987 2.82947 2.84463 2.85949 2.88416 Beta virt. eigenvalues -- 2.89433 2.89523 2.92436 2.96154 2.97092 Beta virt. eigenvalues -- 2.98122 3.00094 3.01968 3.03913 3.06288 Beta virt. eigenvalues -- 3.08008 3.11877 3.13461 3.15647 3.18928 Beta virt. eigenvalues -- 3.19521 3.21832 3.24426 3.24693 3.26703 Beta virt. eigenvalues -- 3.27935 3.29091 3.29762 3.30365 3.31230 Beta virt. eigenvalues -- 3.33328 3.34938 3.38321 3.40560 3.41517 Beta virt. eigenvalues -- 3.42162 3.44458 3.45689 3.46300 3.47040 Beta virt. eigenvalues -- 3.48818 3.49463 3.50317 3.51105 3.52875 Beta virt. eigenvalues -- 3.53905 3.55045 3.56205 3.57875 3.59161 Beta virt. eigenvalues -- 3.60693 3.61253 3.62174 3.63666 3.64531 Beta virt. eigenvalues -- 3.65851 3.68306 3.69642 3.70705 3.72048 Beta virt. eigenvalues -- 3.72749 3.74326 3.75403 3.76006 3.76513 Beta virt. eigenvalues -- 3.78098 3.79961 3.80776 3.83302 3.85429 Beta virt. eigenvalues -- 3.86525 3.87750 3.90171 3.91472 3.92331 Beta virt. eigenvalues -- 3.94233 3.96781 3.97090 3.98752 4.00238 Beta virt. eigenvalues -- 4.01346 4.02327 4.02929 4.03882 4.05093 Beta virt. eigenvalues -- 4.07512 4.08202 4.09317 4.09764 4.10495 Beta virt. eigenvalues -- 4.11186 4.12914 4.13580 4.16376 4.17300 Beta virt. eigenvalues -- 4.18122 4.20102 4.22008 4.23911 4.24994 Beta virt. eigenvalues -- 4.25322 4.28623 4.30112 4.32452 4.32521 Beta virt. eigenvalues -- 4.34076 4.35193 4.38727 4.39666 4.40628 Beta virt. eigenvalues -- 4.42238 4.43917 4.45833 4.48596 4.49410 Beta virt. eigenvalues -- 4.49739 4.51337 4.52640 4.53652 4.56718 Beta virt. eigenvalues -- 4.58150 4.59028 4.60523 4.61368 4.62479 Beta virt. eigenvalues -- 4.62865 4.65285 4.66788 4.68834 4.71050 Beta virt. eigenvalues -- 4.72172 4.72835 4.74507 4.75345 4.76185 Beta virt. eigenvalues -- 4.78453 4.79588 4.81484 4.83737 4.85373 Beta virt. eigenvalues -- 4.88847 4.89619 4.91360 4.92652 4.95542 Beta virt. eigenvalues -- 4.97325 4.98184 5.01518 5.02953 5.03304 Beta virt. eigenvalues -- 5.04134 5.05871 5.06853 5.09212 5.10619 Beta virt. eigenvalues -- 5.12533 5.14030 5.14568 5.16680 5.17716 Beta virt. eigenvalues -- 5.19132 5.19806 5.20913 5.23941 5.25294 Beta virt. eigenvalues -- 5.26756 5.27975 5.29046 5.30628 5.33744 Beta virt. eigenvalues -- 5.35062 5.37797 5.40215 5.43382 5.44823 Beta virt. eigenvalues -- 5.47119 5.49721 5.52282 5.53838 5.57398 Beta virt. eigenvalues -- 5.61768 5.62367 5.65215 5.65586 5.68104 Beta virt. eigenvalues -- 5.72842 5.79497 5.81554 5.83858 5.86380 Beta virt. eigenvalues -- 5.90397 5.90946 5.93487 5.94549 5.95587 Beta virt. eigenvalues -- 5.98496 6.00096 6.02945 6.05020 6.08185 Beta virt. eigenvalues -- 6.10609 6.15841 6.24083 6.25949 6.26875 Beta virt. eigenvalues -- 6.28399 6.29722 6.31789 6.36962 6.41778 Beta virt. eigenvalues -- 6.43866 6.45475 6.46823 6.50571 6.52545 Beta virt. eigenvalues -- 6.55076 6.56268 6.56985 6.59885 6.64731 Beta virt. eigenvalues -- 6.65664 6.69093 6.69725 6.70976 6.74810 Beta virt. eigenvalues -- 6.76206 6.79782 6.83261 6.84868 6.89121 Beta virt. eigenvalues -- 6.90763 6.93312 6.96486 7.00177 7.02165 Beta virt. eigenvalues -- 7.04425 7.05763 7.08725 7.11015 7.19366 Beta virt. eigenvalues -- 7.20726 7.22384 7.24959 7.27694 7.31293 Beta virt. eigenvalues -- 7.33062 7.39963 7.47353 7.49841 7.61681 Beta virt. eigenvalues -- 7.72172 7.80773 7.82213 7.97244 8.23316 Beta virt. eigenvalues -- 8.33707 8.37040 13.46852 14.83877 15.24047 Beta virt. eigenvalues -- 15.50277 17.42673 17.68134 17.99373 18.22413 Beta virt. eigenvalues -- 18.86263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.351466 0.316669 -0.029485 -0.029264 0.030208 0.001814 2 C 0.316669 6.060965 0.414841 0.427054 -0.143171 -0.068713 3 H -0.029485 0.414841 0.407270 0.032711 -0.036098 -0.008489 4 H -0.029264 0.427054 0.032711 0.394562 -0.026714 -0.033548 5 C 0.030208 -0.143171 -0.036098 -0.026714 5.914018 0.288623 6 H 0.001814 -0.068713 -0.008489 -0.033548 0.288623 0.531353 7 C -0.003845 0.094650 -0.014200 0.002898 -0.217203 -0.035931 8 H 0.004097 0.021733 0.000039 -0.003922 -0.128821 0.006012 9 H 0.009517 -0.072097 -0.041166 -0.004183 -0.037130 0.004612 10 C -0.007998 -0.041216 0.009276 -0.003783 0.079318 0.041589 11 H 0.002646 -0.020829 -0.002322 0.000395 0.052835 -0.021039 12 C -0.002717 0.020104 0.004314 0.000853 -0.036293 0.005960 13 H -0.000132 -0.000416 0.000006 -0.000082 0.005130 0.001053 14 H 0.000236 0.001794 0.000471 0.000095 0.003949 -0.000129 15 H -0.000757 0.000433 0.000540 0.000086 -0.000273 0.000496 16 O -0.006253 0.033056 0.009631 0.034513 -0.197940 -0.101680 17 O -0.001314 -0.006524 -0.000954 0.001087 -0.146523 0.027489 18 H 0.000150 -0.002373 -0.000738 -0.000767 0.011507 0.022209 19 O 0.005570 -0.012579 -0.001546 -0.002945 -0.014160 0.002330 20 O -0.002341 -0.000451 0.000245 0.000671 0.010620 -0.003335 7 8 9 10 11 12 1 H -0.003845 0.004097 0.009517 -0.007998 0.002646 -0.002717 2 C 0.094650 0.021733 -0.072097 -0.041216 -0.020829 0.020104 3 H -0.014200 0.000039 -0.041166 0.009276 -0.002322 0.004314 4 H 0.002898 -0.003922 -0.004183 -0.003783 0.000395 0.000853 5 C -0.217203 -0.128821 -0.037130 0.079318 0.052835 -0.036293 6 H -0.035931 0.006012 0.004612 0.041589 -0.021039 0.005960 7 C 6.074459 0.424231 0.236191 -0.140439 -0.074668 0.051402 8 H 0.424231 0.538240 -0.078337 -0.039975 -0.042736 0.041087 9 H 0.236191 -0.078337 0.833193 -0.058144 0.073745 -0.130428 10 C -0.140439 -0.039975 -0.058144 5.761605 0.340704 -0.256889 11 H -0.074668 -0.042736 0.073745 0.340704 0.693570 -0.233769 12 C 0.051402 0.041087 -0.130428 -0.256889 -0.233769 6.291304 13 H -0.006279 -0.011642 0.001675 0.023134 0.009791 0.383046 14 H -0.006010 0.005644 -0.041025 -0.035703 -0.023816 0.405988 15 H -0.011541 0.004814 -0.009990 -0.058056 -0.036178 0.482480 16 O 0.066682 0.041828 0.029961 -0.007518 0.000578 -0.006612 17 O 0.112839 -0.067437 -0.021776 -0.009426 -0.007438 0.010451 18 H -0.014941 0.007882 0.000123 0.003749 0.000387 -0.000320 19 O 0.028002 0.009325 -0.023807 -0.053316 -0.083195 0.103565 20 O -0.008825 -0.004404 -0.001034 -0.132657 0.058083 0.011447 13 14 15 16 17 18 1 H -0.000132 0.000236 -0.000757 -0.006253 -0.001314 0.000150 2 C -0.000416 0.001794 0.000433 0.033056 -0.006524 -0.002373 3 H 0.000006 0.000471 0.000540 0.009631 -0.000954 -0.000738 4 H -0.000082 0.000095 0.000086 0.034513 0.001087 -0.000767 5 C 0.005130 0.003949 -0.000273 -0.197940 -0.146523 0.011507 6 H 0.001053 -0.000129 0.000496 -0.101680 0.027489 0.022209 7 C -0.006279 -0.006010 -0.011541 0.066682 0.112839 -0.014941 8 H -0.011642 0.005644 0.004814 0.041828 -0.067437 0.007882 9 H 0.001675 -0.041025 -0.009990 0.029961 -0.021776 0.000123 10 C 0.023134 -0.035703 -0.058056 -0.007518 -0.009426 0.003749 11 H 0.009791 -0.023816 -0.036178 0.000578 -0.007438 0.000387 12 C 0.383046 0.405988 0.482480 -0.006612 0.010451 -0.000320 13 H 0.354991 -0.003314 -0.007629 -0.000717 -0.000176 -0.000347 14 H -0.003314 0.427626 -0.011892 -0.000429 0.000604 0.000012 15 H -0.007629 -0.011892 0.390638 -0.000476 0.000633 -0.000024 16 O -0.000717 -0.000429 -0.000476 8.777506 -0.164220 0.003324 17 O -0.000176 0.000604 0.000633 -0.164220 8.398675 0.175060 18 H -0.000347 0.000012 -0.000024 0.003324 0.175060 0.644612 19 O -0.005485 0.031610 0.000120 0.004115 -0.000764 0.000097 20 O -0.000641 0.009210 -0.008573 -0.000554 0.000026 0.000037 19 20 1 H 0.005570 -0.002341 2 C -0.012579 -0.000451 3 H -0.001546 0.000245 4 H -0.002945 0.000671 5 C -0.014160 0.010620 6 H 0.002330 -0.003335 7 C 0.028002 -0.008825 8 H 0.009325 -0.004404 9 H -0.023807 -0.001034 10 C -0.053316 -0.132657 11 H -0.083195 0.058083 12 C 0.103565 0.011447 13 H -0.005485 -0.000641 14 H 0.031610 0.009210 15 H 0.000120 -0.008573 16 O 0.004115 -0.000554 17 O -0.000764 0.000026 18 H 0.000097 0.000037 19 O 8.518705 -0.298656 20 O -0.298656 8.788849 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000015 0.000498 0.000337 -0.000504 0.000222 0.000153 2 C 0.000498 0.007278 0.000245 -0.006116 -0.006315 0.002361 3 H 0.000337 0.000245 -0.000501 -0.000484 -0.001005 -0.000025 4 H -0.000504 -0.006116 -0.000484 0.005530 0.002721 -0.001476 5 C 0.000222 -0.006315 -0.001005 0.002721 0.017067 -0.002426 6 H 0.000153 0.002361 -0.000025 -0.001476 -0.002426 0.004331 7 C 0.000066 0.006205 0.001073 -0.001172 -0.010245 0.001295 8 H 0.000289 0.001673 -0.000366 -0.000457 -0.002153 0.001467 9 H -0.000401 -0.002425 0.000851 0.001018 0.007945 -0.000428 10 C -0.000570 -0.005482 -0.000282 0.002191 -0.000167 -0.007455 11 H -0.000428 -0.000997 0.000336 0.000186 -0.003567 -0.000205 12 C 0.000105 -0.000752 -0.000379 -0.000102 0.002550 -0.000399 13 H 0.000004 0.000195 0.000023 -0.000038 -0.000191 0.000155 14 H -0.000079 -0.000551 -0.000067 -0.000009 -0.000180 -0.000071 15 H 0.000052 -0.000158 -0.000051 0.000053 0.000712 -0.000181 16 O 0.000184 0.000329 -0.000056 -0.000158 -0.000514 0.000118 17 O -0.000048 -0.000499 -0.000007 0.000184 -0.000568 -0.000579 18 H 0.000016 0.000222 0.000019 -0.000071 0.000319 0.000252 19 O 0.000091 0.006084 0.000637 -0.002374 -0.006685 0.003942 20 O 0.000062 0.000150 0.000092 0.000489 -0.001488 -0.000440 7 8 9 10 11 12 1 H 0.000066 0.000289 -0.000401 -0.000570 -0.000428 0.000105 2 C 0.006205 0.001673 -0.002425 -0.005482 -0.000997 -0.000752 3 H 0.001073 -0.000366 0.000851 -0.000282 0.000336 -0.000379 4 H -0.001172 -0.000457 0.001018 0.002191 0.000186 -0.000102 5 C -0.010245 -0.002153 0.007945 -0.000167 -0.003567 0.002550 6 H 0.001295 0.001467 -0.000428 -0.007455 -0.000205 -0.000399 7 C 0.026251 0.002702 -0.008532 -0.010956 -0.004117 -0.006547 8 H 0.002702 0.001208 0.002241 -0.001301 0.002211 -0.008992 9 H -0.008532 0.002241 -0.005320 -0.005089 -0.001695 0.010093 10 C -0.010956 -0.001301 -0.005089 -0.032876 -0.007045 0.031451 11 H -0.004117 0.002211 -0.001695 -0.007045 0.020037 0.007173 12 C -0.006547 -0.008992 0.010093 0.031451 0.007173 -0.000813 13 H -0.000196 0.001134 -0.000787 -0.006660 -0.000966 0.004901 14 H 0.002469 -0.001383 0.003082 0.006665 0.003212 -0.008669 15 H -0.001695 -0.001247 0.001042 0.010683 0.001641 -0.005017 16 O 0.000412 0.000815 -0.000786 -0.000674 -0.000211 -0.000333 17 O 0.000891 -0.000732 0.000376 0.000748 0.000201 -0.000043 18 H -0.000691 0.000385 -0.000183 -0.000266 -0.000056 0.000032 19 O 0.009586 0.002968 -0.001741 0.032359 -0.013858 -0.028563 20 O -0.000011 -0.000166 -0.000402 -0.012207 0.002959 0.010713 13 14 15 16 17 18 1 H 0.000004 -0.000079 0.000052 0.000184 -0.000048 0.000016 2 C 0.000195 -0.000551 -0.000158 0.000329 -0.000499 0.000222 3 H 0.000023 -0.000067 -0.000051 -0.000056 -0.000007 0.000019 4 H -0.000038 -0.000009 0.000053 -0.000158 0.000184 -0.000071 5 C -0.000191 -0.000180 0.000712 -0.000514 -0.000568 0.000319 6 H 0.000155 -0.000071 -0.000181 0.000118 -0.000579 0.000252 7 C -0.000196 0.002469 -0.001695 0.000412 0.000891 -0.000691 8 H 0.001134 -0.001383 -0.001247 0.000815 -0.000732 0.000385 9 H -0.000787 0.003082 0.001042 -0.000786 0.000376 -0.000183 10 C -0.006660 0.006665 0.010683 -0.000674 0.000748 -0.000266 11 H -0.000966 0.003212 0.001641 -0.000211 0.000201 -0.000056 12 C 0.004901 -0.008669 -0.005017 -0.000333 -0.000043 0.000032 13 H -0.000074 0.001620 0.001199 0.000046 -0.000030 0.000009 14 H 0.001620 -0.001482 -0.002204 -0.000082 0.000000 0.000004 15 H 0.001199 -0.002204 -0.005107 -0.000030 0.000010 -0.000003 16 O 0.000046 -0.000082 -0.000030 0.000388 -0.000133 0.000145 17 O -0.000030 0.000000 0.000010 -0.000133 0.000432 -0.000187 18 H 0.000009 0.000004 -0.000003 0.000145 -0.000187 0.000050 19 O 0.001572 -0.000081 -0.008826 0.000439 -0.000188 0.000024 20 O -0.000310 -0.002168 0.005810 -0.000049 0.000039 -0.000010 19 20 1 H 0.000091 0.000062 2 C 0.006084 0.000150 3 H 0.000637 0.000092 4 H -0.002374 0.000489 5 C -0.006685 -0.001488 6 H 0.003942 -0.000440 7 C 0.009586 -0.000011 8 H 0.002968 -0.000166 9 H -0.001741 -0.000402 10 C 0.032359 -0.012207 11 H -0.013858 0.002959 12 C -0.028563 0.010713 13 H 0.001572 -0.000310 14 H -0.000081 -0.002168 15 H -0.008826 0.005810 16 O 0.000439 -0.000049 17 O -0.000188 0.000039 18 H 0.000024 -0.000010 19 O 0.449650 -0.157695 20 O -0.157695 0.860828 Mulliken charges and spin densities: 1 2 1 H 0.361733 0.000032 2 C -1.022933 0.001943 3 H 0.255653 0.000388 4 H 0.210284 -0.000589 5 C 0.588119 -0.003969 6 H 0.339322 0.000389 7 C -0.557472 0.006788 8 H 0.272343 0.000293 9 H 0.330099 -0.001139 10 C 0.585743 -0.006934 11 H 0.313258 0.004810 12 C -1.144971 0.006408 13 H 0.258036 0.001606 14 H 0.235080 0.000026 15 H 0.265150 -0.003317 16 O -0.514794 -0.000148 17 O -0.300311 -0.000134 18 H 0.150364 0.000009 19 O -0.206985 0.287342 20 O -0.417718 0.706197 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.195263 0.001774 5 C 0.927441 -0.003580 7 C 0.044970 0.005941 10 C 0.899001 -0.002125 12 C -0.386706 0.004723 16 O -0.514794 -0.000148 17 O -0.149947 -0.000125 19 O -0.206985 0.287342 20 O -0.417718 0.706197 Electronic spatial extent (au): = 1576.6097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3039 Y= -1.2333 Z= -1.0323 Tot= 2.0705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6936 YY= -54.7723 ZZ= -52.2403 XY= -6.0338 XZ= 6.9816 YZ= 0.9577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7916 YY= 1.1298 ZZ= 3.6618 XY= -6.0338 XZ= 6.9816 YZ= 0.9577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.5267 YYY= 0.9929 ZZZ= -4.1277 XYY= -1.9666 XXY= -13.3443 XXZ= -17.1799 XZZ= -8.7352 YZZ= -0.9773 YYZ= -1.6026 XYZ= -2.5631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1262.1774 YYYY= -500.5550 ZZZZ= -127.2628 XXXY= 5.6808 XXXZ= 91.8117 YYYX= 11.1002 YYYZ= 2.2177 ZZZX= 12.0161 ZZZY= 3.2272 XXYY= -310.9054 XXZZ= -215.8518 YYZZ= -106.1573 XXYZ= 17.4790 YYXZ= 3.8144 ZZXY= 11.5783 N-N= 4.922309125161D+02 E-N=-2.151391088995D+03 KE= 4.950189409798D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00012 0.51448 0.18358 0.17161 2 C(13) 0.00101 1.13003 0.40322 0.37694 3 H(1) 0.00000 -0.00361 -0.00129 -0.00121 4 H(1) 0.00008 0.35462 0.12654 0.11829 5 C(13) -0.00027 -0.30532 -0.10894 -0.10184 6 H(1) 0.00004 0.19745 0.07046 0.06586 7 C(13) 0.00036 0.40166 0.14332 0.13398 8 H(1) -0.00036 -1.63145 -0.58214 -0.54419 9 H(1) -0.00016 -0.71073 -0.25360 -0.23707 10 C(13) -0.01027 -11.54745 -4.12042 -3.85182 11 H(1) 0.00273 12.19296 4.35075 4.06714 12 C(13) 0.00594 6.67818 2.38294 2.22760 13 H(1) -0.00004 -0.16613 -0.05928 -0.05542 14 H(1) -0.00018 -0.82447 -0.29419 -0.27501 15 H(1) -0.00029 -1.29028 -0.46040 -0.43039 16 O(17) -0.00001 0.00680 0.00243 0.00227 17 O(17) -0.00006 0.03512 0.01253 0.01171 18 H(1) 0.00000 -0.00889 -0.00317 -0.00297 19 O(17) 0.04025 -24.39682 -8.70539 -8.13790 20 O(17) 0.03956 -23.98071 -8.55691 -7.99910 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006603 -0.000582 -0.006021 2 Atom 0.006268 -0.002933 -0.003335 3 Atom 0.002547 -0.001657 -0.000890 4 Atom 0.002382 -0.000880 -0.001502 5 Atom 0.006027 -0.003080 -0.002947 6 Atom 0.004915 -0.002842 -0.002073 7 Atom 0.005635 -0.002109 -0.003526 8 Atom 0.001966 0.000275 -0.002241 9 Atom 0.003320 -0.002630 -0.000690 10 Atom 0.001530 0.010151 -0.011681 11 Atom 0.001081 0.003632 -0.004713 12 Atom -0.001026 0.017250 -0.016225 13 Atom -0.002021 0.005767 -0.003746 14 Atom -0.005080 0.004577 0.000503 15 Atom -0.005709 0.013641 -0.007931 16 Atom 0.001946 -0.000944 -0.001001 17 Atom 0.001299 -0.000537 -0.000762 18 Atom 0.001046 -0.000466 -0.000580 19 Atom 0.065019 -0.204587 0.139568 20 Atom 0.130715 -0.388722 0.258007 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008050 -0.002056 0.000894 2 Atom -0.002801 -0.002173 0.000445 3 Atom -0.001581 -0.002242 0.000701 4 Atom -0.001696 -0.000103 -0.000065 5 Atom 0.001273 -0.000158 0.000239 6 Atom 0.001012 0.002297 0.000319 7 Atom 0.006142 -0.004236 -0.001905 8 Atom 0.003482 -0.000770 -0.000663 9 Atom 0.003519 -0.005148 -0.002630 10 Atom 0.011362 -0.000935 0.001697 11 Atom 0.011953 0.006212 0.008969 12 Atom -0.014388 0.000426 -0.004315 13 Atom 0.002489 0.000200 0.000023 14 Atom 0.000406 0.000075 -0.006591 15 Atom -0.002660 -0.001246 -0.002351 16 Atom 0.000618 -0.000276 -0.000066 17 Atom 0.000844 0.000059 0.000015 18 Atom 0.000501 0.000233 0.000071 19 Atom -0.701979 0.961421 -0.748677 20 Atom -1.351589 1.716268 -1.381120 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0065 -3.461 -1.235 -1.155 0.3458 0.3390 0.8749 1 H(1) Bbb -0.0056 -2.992 -1.068 -0.998 0.4298 0.7717 -0.4688 Bcc 0.0121 6.454 2.303 2.153 0.8341 -0.5382 -0.1212 Baa -0.0039 -0.525 -0.187 -0.175 0.3177 0.5625 0.7634 2 C(13) Bbb -0.0036 -0.482 -0.172 -0.161 0.0874 0.7843 -0.6142 Bcc 0.0075 1.007 0.359 0.336 0.9442 -0.2618 -0.2000 Baa -0.0022 -1.170 -0.418 -0.390 0.3849 0.9063 0.1744 3 H(1) Bbb -0.0020 -1.052 -0.376 -0.351 0.3322 -0.3123 0.8900 Bcc 0.0042 2.223 0.793 0.741 0.8611 -0.2846 -0.4213 Baa -0.0017 -0.888 -0.317 -0.296 0.3398 0.7787 0.5274 4 H(1) Bbb -0.0014 -0.769 -0.274 -0.256 -0.1947 -0.4903 0.8495 Bcc 0.0031 1.657 0.591 0.553 0.9201 -0.3914 -0.0150 Baa -0.0034 -0.457 -0.163 -0.152 -0.1244 0.8602 -0.4945 5 C(13) Bbb -0.0028 -0.376 -0.134 -0.125 -0.0553 0.4916 0.8691 Bcc 0.0062 0.832 0.297 0.278 0.9907 0.1355 -0.0136 Baa -0.0030 -1.587 -0.566 -0.529 -0.0967 0.9899 -0.1039 6 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 -0.2947 0.0712 0.9529 Bcc 0.0057 3.059 1.092 1.020 0.9507 0.1228 0.2848 Baa -0.0057 -0.765 -0.273 -0.255 -0.5498 0.6957 -0.4622 7 C(13) Bbb -0.0048 -0.651 -0.232 -0.217 0.0084 0.5579 0.8298 Bcc 0.0105 1.415 0.505 0.472 0.8352 0.4524 -0.3126 Baa -0.0025 -1.325 -0.473 -0.442 -0.5145 0.7495 0.4165 8 H(1) Bbb -0.0024 -1.262 -0.450 -0.421 0.3613 -0.2509 0.8980 Bcc 0.0048 2.587 0.923 0.863 0.7776 0.6126 -0.1417 Baa -0.0045 -2.383 -0.850 -0.795 0.0665 0.7740 0.6296 9 H(1) Bbb -0.0041 -2.185 -0.780 -0.729 0.6400 -0.5172 0.5682 Bcc 0.0086 4.568 1.630 1.524 0.7655 0.3652 -0.5298 Baa -0.0122 -1.639 -0.585 -0.547 0.2162 -0.1826 0.9591 10 C(13) Bbb -0.0058 -0.779 -0.278 -0.260 0.7955 -0.5366 -0.2815 Bcc 0.0180 2.418 0.863 0.806 0.5661 0.8239 0.0293 Baa -0.0109 -5.812 -2.074 -1.939 -0.3506 0.6837 -0.6400 11 H(1) Bbb -0.0084 -4.472 -1.596 -1.492 0.7237 -0.2360 -0.6485 Bcc 0.0193 10.284 3.670 3.430 0.5944 0.6905 0.4121 Baa -0.0170 -2.276 -0.812 -0.759 0.1367 0.1803 0.9741 12 C(13) Bbb -0.0086 -1.151 -0.411 -0.384 0.8691 0.4499 -0.2053 Bcc 0.0255 3.427 1.223 1.143 -0.4753 0.8747 -0.0952 Baa -0.0038 -2.017 -0.720 -0.673 -0.1723 0.0425 0.9841 13 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.9442 -0.2775 0.1773 Bcc 0.0065 3.465 1.236 1.156 0.2807 0.9598 0.0077 Baa -0.0052 -2.771 -0.989 -0.924 0.9405 -0.2160 -0.2623 14 H(1) Bbb -0.0042 -2.267 -0.809 -0.756 0.3393 0.5527 0.7612 Bcc 0.0094 5.039 1.798 1.681 0.0194 0.8049 -0.5931 Baa -0.0090 -4.783 -1.707 -1.595 0.4549 0.1449 0.8787 15 H(1) Bbb -0.0052 -2.800 -0.999 -0.934 0.8816 0.0660 -0.4673 Bcc 0.0142 7.583 2.706 2.529 -0.1257 0.9872 -0.0978 Baa -0.0011 0.078 0.028 0.026 -0.1792 0.9638 0.1973 16 O(17) Bbb -0.0010 0.074 0.026 0.025 0.1272 -0.1762 0.9761 Bcc 0.0021 -0.152 -0.054 -0.051 0.9755 0.2000 -0.0911 Baa -0.0009 0.063 0.022 0.021 -0.3638 0.9282 0.0781 17 O(17) Bbb -0.0008 0.055 0.020 0.018 0.0048 -0.0819 0.9966 Bcc 0.0016 -0.118 -0.042 -0.039 0.9315 0.3629 0.0253 Baa -0.0006 -0.329 -0.117 -0.110 -0.2606 0.9486 -0.1793 18 H(1) Bbb -0.0006 -0.327 -0.117 -0.109 -0.1777 0.1354 0.9747 Bcc 0.0012 0.656 0.234 0.219 0.9489 0.2859 0.1333 Baa -0.8614 62.332 22.241 20.792 -0.6704 0.1184 0.7325 19 O(17) Bbb -0.7751 56.083 20.012 18.707 0.4314 0.8654 0.2550 Bcc 1.6365 -118.414 -42.253 -39.499 0.6037 -0.4869 0.6313 Baa -1.5273 110.515 39.434 36.864 0.7898 0.2689 -0.5512 20 O(17) Bbb -1.4831 107.313 38.292 35.796 0.1044 0.8267 0.5529 Bcc 3.0104 -217.828 -77.727 -72.660 0.6044 -0.4942 0.6249 --------------------------------------------------------------------------------- 1\1\GINC-NODE350\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.0676576 556,2.271778954,-0.1173834954\C,1.0566684588,1.8840695051,-0.349018188 3\H,1.1974450194,1.9296545784,-1.4290622987\H,1.8051764023,2.514487058 6,0.1279845443\C,1.1814568667,0.45283964,0.1357668059\H,1.0845823416,0 .4171870777,1.2272333834\C,0.1843595616,-0.5194728441,-0.4931455241\H, 0.596636642,-1.5234511281,-0.3960619005\H,0.0857634279,-0.3138289734,- 1.5617470765\C,-1.188027945,-0.5491304869,0.1497629317\H,-1.1110275876 ,-0.5706227398,1.2380823285\C,-2.0578294617,-1.6854351781,-0.345301351 \H,-1.6192485032,-2.6382764469,-0.0513089197\H,-2.1386073417,-1.661338 8458,-1.4321790468\H,-3.053932326,-1.6133703971,0.086905124\O,2.516240 7114,0.0816766612,-0.2025101771\O,2.8033284412,-1.1765476789,0.4020983 749\H,3.4215940446,-0.9151097467,1.091443142\O,-1.8433667571,0.7183678 738,-0.171089101\O,-2.8564056508,0.956338117,0.6077204445\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8652672\S2=0.754622\S2-1=0.\S2A=0.7500 14\RMSD=3.264e-09\RMSF=5.276e-06\Dipole=0.5106508,-0.4896013,0.4038311 \Quadrupole=-3.499474,0.793844,2.70563,4.491396,5.2094983,-0.7536146\P G=C01 [X(C5H11O4)]\\@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 2 days 15 hours 3 minutes 59.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 06:17:17 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-r027.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.0676576556,2.271778954,-0.1173834954 C,0,1.0566684588,1.8840695051,-0.3490181883 H,0,1.1974450194,1.9296545784,-1.4290622987 H,0,1.8051764023,2.5144870586,0.1279845443 C,0,1.1814568667,0.45283964,0.1357668059 H,0,1.0845823416,0.4171870777,1.2272333834 C,0,0.1843595616,-0.5194728441,-0.4931455241 H,0,0.596636642,-1.5234511281,-0.3960619005 H,0,0.0857634279,-0.3138289734,-1.5617470765 C,0,-1.188027945,-0.5491304869,0.1497629317 H,0,-1.1110275876,-0.5706227398,1.2380823285 C,0,-2.0578294617,-1.6854351781,-0.345301351 H,0,-1.6192485032,-2.6382764469,-0.0513089197 H,0,-2.1386073417,-1.6613388458,-1.4321790468 H,0,-3.053932326,-1.6133703971,0.086905124 O,0,2.5162407114,0.0816766612,-0.2025101771 O,0,2.8033284412,-1.1765476789,0.4020983749 H,0,3.4215940446,-0.9151097467,1.091443142 O,0,-1.8433667571,0.7183678738,-0.171089101 O,0,-2.8564056508,0.956338117,0.6077204445 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5162 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0963 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5281 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4261 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0927 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5158 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5142 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4625 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4252 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2998 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2782 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0004 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.081 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.729 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.2191 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4827 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9823 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.5393 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.2916 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.3529 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.0824 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.3338 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.6201 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 109.9759 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.3824 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.1382 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 106.6628 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.6809 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.0693 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.334 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 107.1988 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.5987 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.5144 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 108.738 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.6872 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.6062 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2584 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.5563 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.6184 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.068 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.5229 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.1567 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.1144 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -63.1826 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 60.4344 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -178.8689 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 177.4437 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -58.9393 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 61.7574 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.2551 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.128 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.4312 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 157.9544 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 41.568 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -83.1189 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -78.0924 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 165.5212 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 40.8343 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 40.658 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -75.7284 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 159.5847 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 170.8479 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 53.8382 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -65.6845 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -44.8143 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -170.0398 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 69.9766 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 74.641 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -50.5845 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -170.5682 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -169.6544 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 65.1201 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -54.8635 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 64.9267 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -54.7845 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -175.5023 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -60.5513 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 179.7375 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 59.0197 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -175.9704 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 64.3184 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -56.3994 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -162.6833 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -44.2276 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 74.4398 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -108.7667 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.067658 2.271779 -0.117383 2 6 0 1.056668 1.884070 -0.349018 3 1 0 1.197445 1.929655 -1.429062 4 1 0 1.805176 2.514487 0.127985 5 6 0 1.181457 0.452840 0.135767 6 1 0 1.084582 0.417187 1.227233 7 6 0 0.184360 -0.519473 -0.493146 8 1 0 0.596637 -1.523451 -0.396062 9 1 0 0.085763 -0.313829 -1.561747 10 6 0 -1.188028 -0.549130 0.149763 11 1 0 -1.111028 -0.570623 1.238082 12 6 0 -2.057829 -1.685435 -0.345301 13 1 0 -1.619249 -2.638276 -0.051309 14 1 0 -2.138607 -1.661339 -1.432179 15 1 0 -3.053932 -1.613370 0.086905 16 8 0 2.516241 0.081677 -0.202510 17 8 0 2.803328 -1.176548 0.402098 18 1 0 3.421594 -0.915110 1.091443 19 8 0 -1.843367 0.718368 -0.171089 20 8 0 -2.856406 0.956338 0.607720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087251 0.000000 3 H 1.764644 1.090134 0.000000 4 H 1.771464 1.088679 1.770808 0.000000 5 C 2.147830 1.516248 2.151727 2.153944 0.000000 6 H 2.506320 2.153391 3.058791 2.475131 1.096337 7 C 2.818848 2.560998 2.810784 3.495392 1.528112 8 H 3.842037 3.438755 3.654039 4.247368 2.128516 9 H 2.961736 2.691491 2.507321 3.716308 2.160990 10 C 3.099297 3.347821 3.785174 4.283165 2.572664 11 H 3.362415 3.639136 4.323667 4.387991 2.741908 12 C 4.497687 4.737243 4.983997 5.725920 3.911090 13 H 5.192173 5.263153 5.540574 6.189491 4.175398 14 H 4.697415 4.894175 4.901478 5.951896 4.236866 15 H 4.988030 5.414716 5.738065 6.375879 4.712763 16 O 3.286237 2.323884 2.580441 2.556053 1.426128 17 O 4.432236 3.603106 3.947215 3.833430 2.314369 18 H 4.781884 3.937411 4.403688 3.911930 2.793352 19 O 2.463328 3.130611 3.506601 4.077666 3.051921 20 O 3.287295 4.133786 4.639993 4.938453 4.096411 6 7 8 9 10 6 H 0.000000 7 C 2.155791 0.000000 8 H 2.576675 1.089665 0.000000 9 H 3.051301 1.092666 1.755847 0.000000 10 C 2.694340 1.515803 2.105292 2.146434 0.000000 11 H 2.407611 2.162821 2.548416 3.055699 1.091252 12 C 4.094953 2.531548 2.659888 2.820644 1.514210 13 H 4.275655 2.817366 2.504364 3.254465 2.142641 14 H 4.667086 2.753510 2.928158 2.603919 2.154797 15 H 4.748770 3.466930 3.683476 3.776844 2.148990 16 O 2.050946 2.425597 2.509736 2.812680 3.774072 17 O 2.484940 2.844680 2.372107 3.462099 4.048241 18 H 2.693525 3.625898 3.250098 4.304500 4.719038 19 O 3.258666 2.397424 3.321142 2.592470 1.462521 20 O 4.025651 3.554740 4.368116 3.869919 2.293392 11 12 13 14 15 11 H 0.000000 12 C 2.155538 0.000000 13 H 2.489179 1.089354 0.000000 14 H 3.062005 1.090142 1.769447 0.000000 15 H 2.487451 1.088217 1.768574 1.774186 0.000000 16 O 3.957003 4.905629 4.952098 5.120332 5.829560 17 O 4.048234 4.944535 4.679895 5.293612 5.881978 18 H 4.548058 5.716793 5.448420 6.151534 6.590076 19 O 2.045381 2.419631 3.366250 2.709339 2.639893 20 O 2.403187 2.919750 3.858255 3.395388 2.629385 16 17 18 19 20 16 O 0.000000 17 O 1.425166 0.000000 18 H 1.867502 0.962184 0.000000 19 O 4.405966 5.050844 5.655267 0.000000 20 O 5.503348 6.051783 6.568834 1.299778 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.049918 2.271289 0.104399 2 6 0 -1.041390 1.888421 0.333552 3 1 0 -1.183115 1.930941 1.413597 4 1 0 -1.785744 2.524819 -0.142008 5 6 0 -1.173821 0.459675 -0.156505 6 1 0 -1.075928 0.427380 -1.247985 7 6 0 -0.183009 -0.520577 0.470010 8 1 0 -0.600914 -1.521824 0.368870 9 1 0 -0.084436 -0.319332 1.539451 10 6 0 1.189907 -0.555787 -0.171489 11 1 0 1.114005 -0.572938 -1.259963 12 6 0 2.052638 -1.698820 0.320450 13 1 0 1.608942 -2.648075 0.022556 14 1 0 2.132333 -1.679081 1.407495 15 1 0 3.049620 -1.630911 -0.110399 16 8 0 -2.511085 0.094950 0.178969 17 8 0 -2.804688 -1.159435 -0.430469 18 1 0 -3.420675 -0.891993 -1.119550 19 8 0 1.852126 0.706781 0.154632 20 8 0 2.867382 0.941736 -0.622203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6797451 0.8804990 0.7130045 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.2424966829 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 492.2309125161 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865267166 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.77678752D+02 **** Warning!!: The largest beta MO coefficient is 0.77305851D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.18D+01 1.35D+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= 7.24D+00 2.65D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.89D-01 1.36D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-02 1.10D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-04 1.40D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-06 9.11D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-08 1.03D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-10 8.48D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-12 7.83D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.00D-14 1.44D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.58D-15 4.53D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.84D-15 9.23D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.88D-15 8.71D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 4.22D-15 5.89D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 4.66D-15 5.30D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 5.37D-15 5.89D-09. 2 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 3.09D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 490 with 63 vectors. Isotropic polarizability for W= 0.000000 83.94 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 -- -19.37365 -19.32288 -19.31879 -19.31717 -10.36125 Alpha occ. eigenvalues -- -10.35209 -10.29717 -10.29117 -10.28199 -1.30927 Alpha occ. eigenvalues -- -1.24321 -1.02944 -0.99512 -0.88621 -0.85547 Alpha occ. eigenvalues -- -0.80379 -0.71597 -0.69620 -0.63904 -0.62295 Alpha occ. eigenvalues -- -0.60557 -0.59839 -0.56983 -0.55312 -0.53076 Alpha occ. eigenvalues -- -0.51173 -0.49913 -0.49148 -0.48278 -0.47050 Alpha occ. eigenvalues -- -0.45193 -0.44388 -0.43234 -0.39589 -0.36888 Alpha occ. eigenvalues -- -0.36575 -0.36177 Alpha virt. eigenvalues -- 0.02709 0.03468 0.03887 0.04212 0.05383 Alpha virt. eigenvalues -- 0.05477 0.05740 0.06542 0.07387 0.07843 Alpha virt. eigenvalues -- 0.08205 0.09623 0.10002 0.10715 0.11480 Alpha virt. eigenvalues -- 0.11777 0.11894 0.12152 0.12866 0.13142 Alpha virt. eigenvalues -- 0.13829 0.14057 0.14754 0.14893 0.15096 Alpha virt. eigenvalues -- 0.15922 0.16070 0.16498 0.17075 0.17394 Alpha virt. eigenvalues -- 0.17671 0.18864 0.19460 0.19770 0.20133 Alpha virt. eigenvalues -- 0.21132 0.21509 0.22203 0.22908 0.23048 Alpha virt. eigenvalues -- 0.23722 0.24096 0.24365 0.24816 0.25660 Alpha virt. eigenvalues -- 0.26043 0.26219 0.26654 0.27370 0.27756 Alpha virt. eigenvalues -- 0.28161 0.29096 0.29483 0.29930 0.30738 Alpha virt. eigenvalues -- 0.30883 0.31308 0.32317 0.32801 0.33006 Alpha virt. eigenvalues -- 0.33323 0.34254 0.34524 0.35216 0.35377 Alpha virt. eigenvalues -- 0.35968 0.36455 0.37142 0.38100 0.38267 Alpha virt. eigenvalues -- 0.38619 0.38959 0.39313 0.39738 0.40005 Alpha virt. eigenvalues -- 0.40566 0.41336 0.41439 0.41767 0.42181 Alpha virt. eigenvalues -- 0.42690 0.43049 0.43266 0.44749 0.44934 Alpha virt. eigenvalues -- 0.45246 0.45495 0.45957 0.46201 0.47263 Alpha virt. eigenvalues -- 0.47551 0.48448 0.48777 0.48829 0.49182 Alpha virt. eigenvalues -- 0.50098 0.50282 0.51294 0.52141 0.52862 Alpha virt. eigenvalues -- 0.52878 0.54271 0.54698 0.54989 0.55807 Alpha virt. eigenvalues -- 0.56795 0.57082 0.57389 0.57899 0.58315 Alpha virt. eigenvalues -- 0.58854 0.59788 0.60405 0.60911 0.61543 Alpha virt. eigenvalues -- 0.62003 0.62839 0.63611 0.64594 0.65144 Alpha virt. eigenvalues -- 0.66342 0.66535 0.67295 0.67825 0.69194 Alpha virt. eigenvalues -- 0.71427 0.71665 0.72140 0.73125 0.73589 Alpha virt. eigenvalues -- 0.73822 0.73948 0.74908 0.75235 0.75690 Alpha virt. eigenvalues -- 0.76951 0.78096 0.78983 0.79524 0.79918 Alpha virt. eigenvalues -- 0.80316 0.81516 0.81782 0.81835 0.82741 Alpha virt. eigenvalues -- 0.82987 0.83430 0.83838 0.85042 0.85341 Alpha virt. eigenvalues -- 0.86270 0.86509 0.87294 0.87509 0.88932 Alpha virt. eigenvalues -- 0.89368 0.89589 0.90091 0.91021 0.91101 Alpha virt. eigenvalues -- 0.92142 0.93114 0.93904 0.94478 0.94817 Alpha virt. eigenvalues -- 0.95302 0.96374 0.96650 0.97280 0.97710 Alpha virt. eigenvalues -- 0.98227 0.98770 0.99688 1.00374 1.01239 Alpha virt. eigenvalues -- 1.01841 1.02067 1.02380 1.03260 1.03911 Alpha virt. eigenvalues -- 1.04507 1.04907 1.06142 1.06855 1.07159 Alpha virt. eigenvalues -- 1.07557 1.08038 1.08591 1.09549 1.10721 Alpha virt. eigenvalues -- 1.11139 1.11440 1.12725 1.13269 1.13661 Alpha virt. eigenvalues -- 1.14188 1.15998 1.16587 1.16947 1.18042 Alpha virt. eigenvalues -- 1.18513 1.20018 1.20173 1.20480 1.21676 Alpha virt. eigenvalues -- 1.22405 1.23353 1.24116 1.24455 1.26107 Alpha virt. eigenvalues -- 1.27401 1.27645 1.28411 1.29381 1.30431 Alpha virt. eigenvalues -- 1.30863 1.31008 1.32270 1.33119 1.33220 Alpha virt. eigenvalues -- 1.34558 1.34980 1.35972 1.36727 1.38384 Alpha virt. eigenvalues -- 1.38706 1.39628 1.40055 1.40845 1.41711 Alpha virt. eigenvalues -- 1.42759 1.43816 1.44691 1.45199 1.46701 Alpha virt. eigenvalues -- 1.47696 1.48289 1.48739 1.49540 1.49955 Alpha virt. eigenvalues -- 1.50734 1.51649 1.52448 1.52686 1.53050 Alpha virt. eigenvalues -- 1.54530 1.55921 1.56871 1.57101 1.57822 Alpha virt. eigenvalues -- 1.58432 1.58806 1.59017 1.59799 1.60315 Alpha virt. eigenvalues -- 1.60940 1.61246 1.63187 1.63462 1.64409 Alpha virt. eigenvalues -- 1.64954 1.65148 1.66389 1.66629 1.68280 Alpha virt. eigenvalues -- 1.69575 1.69939 1.70367 1.70721 1.72359 Alpha virt. eigenvalues -- 1.72991 1.73732 1.74152 1.75054 1.76357 Alpha virt. eigenvalues -- 1.76861 1.77678 1.78168 1.79590 1.81114 Alpha virt. eigenvalues -- 1.81746 1.82313 1.82374 1.83580 1.84606 Alpha virt. eigenvalues -- 1.85888 1.86729 1.88043 1.88290 1.88969 Alpha virt. eigenvalues -- 1.89265 1.90404 1.91190 1.92669 1.93732 Alpha virt. eigenvalues -- 1.95056 1.96107 1.97422 1.98230 1.98523 Alpha virt. eigenvalues -- 2.00708 2.02403 2.04355 2.05010 2.05809 Alpha virt. eigenvalues -- 2.06603 2.08181 2.09300 2.09706 2.10704 Alpha virt. eigenvalues -- 2.10990 2.11463 2.12218 2.12468 2.13128 Alpha virt. eigenvalues -- 2.13831 2.14635 2.16569 2.18864 2.19013 Alpha virt. eigenvalues -- 2.20347 2.22526 2.22888 2.23854 2.23971 Alpha virt. eigenvalues -- 2.24723 2.25591 2.27008 2.28557 2.30096 Alpha virt. eigenvalues -- 2.31197 2.32236 2.33304 2.34988 2.35485 Alpha virt. eigenvalues -- 2.36516 2.37315 2.38877 2.40233 2.41024 Alpha virt. eigenvalues -- 2.42274 2.44096 2.45090 2.46211 2.47089 Alpha virt. eigenvalues -- 2.47514 2.49804 2.51704 2.53382 2.55154 Alpha virt. eigenvalues -- 2.56269 2.58368 2.60163 2.60806 2.63962 Alpha virt. eigenvalues -- 2.65625 2.68458 2.68909 2.70023 2.72282 Alpha virt. eigenvalues -- 2.72862 2.74361 2.77056 2.79976 2.80902 Alpha virt. eigenvalues -- 2.82792 2.84083 2.85794 2.88065 2.89100 Alpha virt. eigenvalues -- 2.89289 2.92214 2.95832 2.97005 2.98004 Alpha virt. eigenvalues -- 2.99839 3.01598 3.03777 3.05914 3.07723 Alpha virt. eigenvalues -- 3.11778 3.13360 3.15316 3.18881 3.19457 Alpha virt. eigenvalues -- 3.21791 3.24240 3.24519 3.26187 3.27819 Alpha virt. eigenvalues -- 3.28922 3.29546 3.30188 3.31161 3.33151 Alpha virt. eigenvalues -- 3.34846 3.37668 3.40393 3.40909 3.42083 Alpha virt. eigenvalues -- 3.44234 3.45643 3.46213 3.46961 3.48762 Alpha virt. eigenvalues -- 3.49406 3.50284 3.50970 3.52727 3.53807 Alpha virt. eigenvalues -- 3.54985 3.56113 3.57827 3.59079 3.60652 Alpha virt. eigenvalues -- 3.61204 3.62096 3.63596 3.64489 3.65774 Alpha virt. eigenvalues -- 3.68253 3.69614 3.70666 3.72021 3.72717 Alpha virt. eigenvalues -- 3.74296 3.75360 3.75946 3.76468 3.78078 Alpha virt. eigenvalues -- 3.79823 3.80769 3.83289 3.85351 3.86439 Alpha virt. eigenvalues -- 3.87661 3.90119 3.91433 3.92282 3.94142 Alpha virt. eigenvalues -- 3.96757 3.97032 3.98674 4.00131 4.01311 Alpha virt. eigenvalues -- 4.02283 4.02863 4.03816 4.04951 4.07380 Alpha virt. eigenvalues -- 4.08106 4.09182 4.09714 4.10440 4.11102 Alpha virt. eigenvalues -- 4.12745 4.13523 4.16311 4.17184 4.18076 Alpha virt. eigenvalues -- 4.20001 4.21981 4.23746 4.24895 4.25228 Alpha virt. eigenvalues -- 4.28581 4.29893 4.32133 4.32414 4.33880 Alpha virt. eigenvalues -- 4.35092 4.37951 4.39351 4.40583 4.41479 Alpha virt. eigenvalues -- 4.43415 4.45224 4.48386 4.49315 4.49636 Alpha virt. eigenvalues -- 4.51085 4.51815 4.53275 4.56578 4.58091 Alpha virt. eigenvalues -- 4.58855 4.59971 4.61255 4.62204 4.62574 Alpha virt. eigenvalues -- 4.65139 4.66688 4.68730 4.70856 4.72056 Alpha virt. eigenvalues -- 4.72522 4.74419 4.75015 4.75959 4.78359 Alpha virt. eigenvalues -- 4.79389 4.81367 4.83565 4.85117 4.88424 Alpha virt. eigenvalues -- 4.89247 4.91144 4.92531 4.95417 4.97217 Alpha virt. eigenvalues -- 4.98098 5.01459 5.02909 5.03197 5.04074 Alpha virt. eigenvalues -- 5.05825 5.06807 5.09109 5.10591 5.12428 Alpha virt. eigenvalues -- 5.13904 5.14534 5.16619 5.17606 5.19111 Alpha virt. eigenvalues -- 5.19721 5.20866 5.23891 5.25190 5.26666 Alpha virt. eigenvalues -- 5.27924 5.29007 5.30542 5.33594 5.35023 Alpha virt. eigenvalues -- 5.37753 5.40183 5.43329 5.44784 5.47085 Alpha virt. eigenvalues -- 5.49696 5.52226 5.53778 5.57344 5.61716 Alpha virt. eigenvalues -- 5.62279 5.65131 5.65524 5.68003 5.72796 Alpha virt. eigenvalues -- 5.78614 5.81421 5.83633 5.86335 5.90147 Alpha virt. eigenvalues -- 5.90753 5.93054 5.94402 5.95180 5.97566 Alpha virt. eigenvalues -- 5.99725 6.02178 6.04327 6.07505 6.10268 Alpha virt. eigenvalues -- 6.15784 6.21833 6.23554 6.26118 6.27371 Alpha virt. eigenvalues -- 6.27801 6.29675 6.36481 6.40755 6.43099 Alpha virt. eigenvalues -- 6.45044 6.46325 6.49318 6.51800 6.54555 Alpha virt. eigenvalues -- 6.55799 6.56496 6.59337 6.63717 6.64661 Alpha virt. eigenvalues -- 6.68064 6.68950 6.70277 6.73145 6.75920 Alpha virt. eigenvalues -- 6.77881 6.79776 6.79832 6.89059 6.90600 Alpha virt. eigenvalues -- 6.91880 6.96360 6.99107 7.00593 7.02239 Alpha virt. eigenvalues -- 7.03665 7.08556 7.10757 7.17608 7.18740 Alpha virt. eigenvalues -- 7.20554 7.24903 7.26721 7.28854 7.32662 Alpha virt. eigenvalues -- 7.38470 7.46804 7.47312 7.61664 7.72164 Alpha virt. eigenvalues -- 7.80073 7.81885 7.95995 8.23298 8.32691 Alpha virt. eigenvalues -- 8.37030 13.43943 14.83783 15.22767 15.50263 Alpha virt. eigenvalues -- 17.42655 17.68144 17.99363 18.22406 18.86257 Beta occ. eigenvalues -- -19.36470 -19.31879 -19.31717 -19.30611 -10.36159 Beta occ. eigenvalues -- -10.35210 -10.29715 -10.29090 -10.28197 -1.28081 Beta occ. eigenvalues -- -1.24321 -1.02914 -0.97095 -0.87334 -0.85010 Beta occ. eigenvalues -- -0.80328 -0.71001 -0.69479 -0.63611 -0.61032 Beta occ. eigenvalues -- -0.59961 -0.57442 -0.55788 -0.53886 -0.52121 Beta occ. eigenvalues -- -0.50744 -0.49656 -0.48465 -0.48190 -0.45278 Beta occ. eigenvalues -- -0.45105 -0.43439 -0.43209 -0.39473 -0.36289 Beta occ. eigenvalues -- -0.34943 Beta virt. eigenvalues -- -0.03286 0.02733 0.03507 0.03896 0.04282 Beta virt. eigenvalues -- 0.05412 0.05562 0.05769 0.06556 0.07408 Beta virt. eigenvalues -- 0.07885 0.08242 0.09668 0.10019 0.10834 Beta virt. eigenvalues -- 0.11578 0.11812 0.11924 0.12188 0.12912 Beta virt. eigenvalues -- 0.13224 0.13894 0.14205 0.14787 0.14939 Beta virt. eigenvalues -- 0.15135 0.15970 0.16103 0.16583 0.17197 Beta virt. eigenvalues -- 0.17450 0.17793 0.18915 0.19536 0.19848 Beta virt. eigenvalues -- 0.20255 0.21434 0.21790 0.22231 0.23041 Beta virt. eigenvalues -- 0.23442 0.23865 0.24305 0.24441 0.24938 Beta virt. eigenvalues -- 0.25731 0.26070 0.26325 0.26937 0.27565 Beta virt. eigenvalues -- 0.27827 0.28208 0.29113 0.29536 0.30034 Beta virt. eigenvalues -- 0.30842 0.31040 0.31383 0.32407 0.32808 Beta virt. eigenvalues -- 0.33096 0.33350 0.34316 0.34552 0.35279 Beta virt. eigenvalues -- 0.35416 0.36022 0.36517 0.37206 0.38137 Beta virt. eigenvalues -- 0.38315 0.38656 0.39033 0.39366 0.39763 Beta virt. eigenvalues -- 0.40050 0.40634 0.41354 0.41484 0.41786 Beta virt. eigenvalues -- 0.42197 0.42747 0.43099 0.43319 0.44770 Beta virt. eigenvalues -- 0.44966 0.45351 0.45555 0.45994 0.46243 Beta virt. eigenvalues -- 0.47285 0.47553 0.48496 0.48822 0.48894 Beta virt. eigenvalues -- 0.49199 0.50128 0.50299 0.51369 0.52177 Beta virt. eigenvalues -- 0.52892 0.52928 0.54364 0.54716 0.55014 Beta virt. eigenvalues -- 0.55843 0.56809 0.57113 0.57485 0.57969 Beta virt. eigenvalues -- 0.58353 0.58879 0.59852 0.60422 0.60950 Beta virt. eigenvalues -- 0.61583 0.62070 0.62984 0.63669 0.64640 Beta virt. eigenvalues -- 0.65185 0.66366 0.66574 0.67349 0.67900 Beta virt. eigenvalues -- 0.69248 0.71459 0.71756 0.72237 0.73309 Beta virt. eigenvalues -- 0.73630 0.73870 0.74068 0.74995 0.75359 Beta virt. eigenvalues -- 0.75829 0.77048 0.78121 0.79008 0.79584 Beta virt. eigenvalues -- 0.80088 0.80404 0.81764 0.81862 0.82016 Beta virt. eigenvalues -- 0.82877 0.83379 0.83504 0.83887 0.85072 Beta virt. eigenvalues -- 0.85410 0.86311 0.86573 0.87442 0.87565 Beta virt. eigenvalues -- 0.88981 0.89444 0.89698 0.90108 0.91095 Beta virt. eigenvalues -- 0.91155 0.92206 0.93230 0.94013 0.94535 Beta virt. eigenvalues -- 0.94880 0.95368 0.96433 0.96701 0.97349 Beta virt. eigenvalues -- 0.97781 0.98352 0.98795 0.99744 1.00419 Beta virt. eigenvalues -- 1.01469 1.01995 1.02124 1.02426 1.03294 Beta virt. eigenvalues -- 1.03934 1.04607 1.04989 1.06246 1.06965 Beta virt. eigenvalues -- 1.07240 1.07580 1.08204 1.08671 1.09675 Beta virt. eigenvalues -- 1.10793 1.11166 1.11516 1.12753 1.13295 Beta virt. eigenvalues -- 1.13714 1.14277 1.16031 1.16646 1.17064 Beta virt. eigenvalues -- 1.18079 1.18546 1.20064 1.20197 1.20522 Beta virt. eigenvalues -- 1.21706 1.22447 1.23396 1.24148 1.24521 Beta virt. eigenvalues -- 1.26195 1.27416 1.27687 1.28462 1.29487 Beta virt. eigenvalues -- 1.30622 1.30933 1.31041 1.32296 1.33143 Beta virt. eigenvalues -- 1.33261 1.34606 1.35022 1.36070 1.36896 Beta virt. eigenvalues -- 1.38417 1.38737 1.39760 1.40148 1.40928 Beta virt. eigenvalues -- 1.41835 1.42798 1.43832 1.44784 1.45606 Beta virt. eigenvalues -- 1.46745 1.47755 1.48344 1.48777 1.49593 Beta virt. eigenvalues -- 1.50104 1.50851 1.51834 1.52586 1.52718 Beta virt. eigenvalues -- 1.53067 1.54785 1.55967 1.56956 1.57131 Beta virt. eigenvalues -- 1.57847 1.58491 1.58844 1.59083 1.59855 Beta virt. eigenvalues -- 1.60392 1.60975 1.61332 1.63247 1.63521 Beta virt. eigenvalues -- 1.64445 1.65000 1.65238 1.66450 1.66698 Beta virt. eigenvalues -- 1.68418 1.69629 1.70023 1.70408 1.70780 Beta virt. eigenvalues -- 1.72425 1.73054 1.73754 1.74244 1.75118 Beta virt. eigenvalues -- 1.76458 1.76943 1.77779 1.78239 1.79688 Beta virt. eigenvalues -- 1.81200 1.81812 1.82384 1.82438 1.83657 Beta virt. eigenvalues -- 1.84647 1.85994 1.86783 1.88087 1.88387 Beta virt. eigenvalues -- 1.89127 1.89397 1.90626 1.91339 1.92717 Beta virt. eigenvalues -- 1.93855 1.95166 1.96232 1.97563 1.98363 Beta virt. eigenvalues -- 1.98648 2.00863 2.02534 2.04553 2.05236 Beta virt. eigenvalues -- 2.05943 2.06712 2.08351 2.09533 2.10134 Beta virt. eigenvalues -- 2.10949 2.11254 2.11714 2.12672 2.12865 Beta virt. eigenvalues -- 2.13592 2.14178 2.14960 2.17192 2.18964 Beta virt. eigenvalues -- 2.19153 2.20699 2.23148 2.23355 2.24114 Beta virt. eigenvalues -- 2.24376 2.24912 2.25930 2.27307 2.28903 Beta virt. eigenvalues -- 2.30452 2.31831 2.32518 2.33535 2.35123 Beta virt. eigenvalues -- 2.35576 2.36915 2.37564 2.38981 2.40318 Beta virt. eigenvalues -- 2.41442 2.42482 2.44395 2.45260 2.46546 Beta virt. eigenvalues -- 2.47214 2.47828 2.50058 2.51938 2.53531 Beta virt. eigenvalues -- 2.55346 2.56507 2.58852 2.60294 2.61065 Beta virt. eigenvalues -- 2.64100 2.65814 2.68648 2.69127 2.70531 Beta virt. eigenvalues -- 2.72483 2.73022 2.74678 2.77153 2.80122 Beta virt. eigenvalues -- 2.80987 2.82947 2.84463 2.85949 2.88416 Beta virt. eigenvalues -- 2.89433 2.89523 2.92436 2.96154 2.97092 Beta virt. eigenvalues -- 2.98122 3.00094 3.01968 3.03913 3.06288 Beta virt. eigenvalues -- 3.08008 3.11877 3.13461 3.15647 3.18928 Beta virt. eigenvalues -- 3.19521 3.21832 3.24426 3.24693 3.26703 Beta virt. eigenvalues -- 3.27935 3.29091 3.29762 3.30365 3.31230 Beta virt. eigenvalues -- 3.33328 3.34938 3.38321 3.40560 3.41517 Beta virt. eigenvalues -- 3.42162 3.44458 3.45689 3.46300 3.47040 Beta virt. eigenvalues -- 3.48818 3.49463 3.50317 3.51105 3.52875 Beta virt. eigenvalues -- 3.53905 3.55045 3.56205 3.57875 3.59161 Beta virt. eigenvalues -- 3.60693 3.61253 3.62174 3.63666 3.64531 Beta virt. eigenvalues -- 3.65851 3.68306 3.69642 3.70705 3.72048 Beta virt. eigenvalues -- 3.72749 3.74326 3.75403 3.76006 3.76513 Beta virt. eigenvalues -- 3.78098 3.79961 3.80776 3.83302 3.85429 Beta virt. eigenvalues -- 3.86525 3.87750 3.90171 3.91472 3.92331 Beta virt. eigenvalues -- 3.94233 3.96781 3.97090 3.98752 4.00238 Beta virt. eigenvalues -- 4.01346 4.02327 4.02929 4.03882 4.05093 Beta virt. eigenvalues -- 4.07512 4.08202 4.09317 4.09764 4.10495 Beta virt. eigenvalues -- 4.11186 4.12914 4.13580 4.16376 4.17300 Beta virt. eigenvalues -- 4.18122 4.20102 4.22008 4.23911 4.24994 Beta virt. eigenvalues -- 4.25322 4.28623 4.30112 4.32452 4.32521 Beta virt. eigenvalues -- 4.34076 4.35193 4.38727 4.39666 4.40628 Beta virt. eigenvalues -- 4.42238 4.43917 4.45833 4.48596 4.49410 Beta virt. eigenvalues -- 4.49739 4.51337 4.52640 4.53652 4.56718 Beta virt. eigenvalues -- 4.58150 4.59028 4.60523 4.61368 4.62479 Beta virt. eigenvalues -- 4.62865 4.65285 4.66788 4.68835 4.71050 Beta virt. eigenvalues -- 4.72172 4.72835 4.74507 4.75345 4.76185 Beta virt. eigenvalues -- 4.78453 4.79588 4.81484 4.83737 4.85373 Beta virt. eigenvalues -- 4.88847 4.89619 4.91360 4.92652 4.95542 Beta virt. eigenvalues -- 4.97325 4.98184 5.01518 5.02953 5.03304 Beta virt. eigenvalues -- 5.04134 5.05871 5.06853 5.09212 5.10619 Beta virt. eigenvalues -- 5.12533 5.14030 5.14568 5.16680 5.17716 Beta virt. eigenvalues -- 5.19132 5.19806 5.20913 5.23941 5.25294 Beta virt. eigenvalues -- 5.26756 5.27975 5.29046 5.30628 5.33744 Beta virt. eigenvalues -- 5.35062 5.37797 5.40215 5.43382 5.44823 Beta virt. eigenvalues -- 5.47119 5.49721 5.52282 5.53838 5.57398 Beta virt. eigenvalues -- 5.61768 5.62367 5.65215 5.65586 5.68104 Beta virt. eigenvalues -- 5.72842 5.79497 5.81554 5.83858 5.86380 Beta virt. eigenvalues -- 5.90397 5.90946 5.93487 5.94549 5.95587 Beta virt. eigenvalues -- 5.98496 6.00096 6.02945 6.05020 6.08185 Beta virt. eigenvalues -- 6.10609 6.15841 6.24083 6.25949 6.26875 Beta virt. eigenvalues -- 6.28399 6.29722 6.31789 6.36962 6.41778 Beta virt. eigenvalues -- 6.43866 6.45475 6.46823 6.50571 6.52545 Beta virt. eigenvalues -- 6.55076 6.56268 6.56985 6.59885 6.64731 Beta virt. eigenvalues -- 6.65664 6.69093 6.69725 6.70976 6.74810 Beta virt. eigenvalues -- 6.76206 6.79782 6.83261 6.84868 6.89121 Beta virt. eigenvalues -- 6.90763 6.93312 6.96486 7.00177 7.02165 Beta virt. eigenvalues -- 7.04425 7.05763 7.08725 7.11015 7.19366 Beta virt. eigenvalues -- 7.20726 7.22384 7.24959 7.27694 7.31293 Beta virt. eigenvalues -- 7.33062 7.39963 7.47353 7.49841 7.61681 Beta virt. eigenvalues -- 7.72172 7.80774 7.82213 7.97244 8.23316 Beta virt. eigenvalues -- 8.33707 8.37040 13.46852 14.83877 15.24047 Beta virt. eigenvalues -- 15.50276 17.42673 17.68134 17.99373 18.22413 Beta virt. eigenvalues -- 18.86263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.351466 0.316669 -0.029485 -0.029264 0.030208 0.001814 2 C 0.316669 6.060965 0.414841 0.427054 -0.143171 -0.068713 3 H -0.029485 0.414841 0.407270 0.032711 -0.036098 -0.008489 4 H -0.029264 0.427054 0.032711 0.394562 -0.026714 -0.033548 5 C 0.030208 -0.143171 -0.036098 -0.026714 5.914018 0.288623 6 H 0.001814 -0.068713 -0.008489 -0.033548 0.288623 0.531353 7 C -0.003845 0.094650 -0.014200 0.002898 -0.217203 -0.035931 8 H 0.004097 0.021733 0.000039 -0.003922 -0.128821 0.006012 9 H 0.009517 -0.072097 -0.041166 -0.004183 -0.037130 0.004612 10 C -0.007998 -0.041216 0.009276 -0.003783 0.079318 0.041589 11 H 0.002646 -0.020829 -0.002322 0.000395 0.052835 -0.021039 12 C -0.002717 0.020104 0.004314 0.000853 -0.036293 0.005960 13 H -0.000132 -0.000416 0.000006 -0.000082 0.005130 0.001053 14 H 0.000236 0.001794 0.000471 0.000095 0.003949 -0.000129 15 H -0.000757 0.000433 0.000540 0.000086 -0.000273 0.000496 16 O -0.006253 0.033056 0.009631 0.034513 -0.197940 -0.101680 17 O -0.001314 -0.006524 -0.000954 0.001087 -0.146523 0.027489 18 H 0.000150 -0.002373 -0.000738 -0.000767 0.011507 0.022209 19 O 0.005570 -0.012579 -0.001546 -0.002945 -0.014160 0.002330 20 O -0.002341 -0.000451 0.000245 0.000671 0.010620 -0.003335 7 8 9 10 11 12 1 H -0.003845 0.004097 0.009517 -0.007998 0.002646 -0.002717 2 C 0.094650 0.021733 -0.072097 -0.041216 -0.020829 0.020104 3 H -0.014200 0.000039 -0.041166 0.009276 -0.002322 0.004314 4 H 0.002898 -0.003922 -0.004183 -0.003783 0.000395 0.000853 5 C -0.217203 -0.128821 -0.037130 0.079318 0.052835 -0.036293 6 H -0.035931 0.006012 0.004612 0.041589 -0.021039 0.005960 7 C 6.074460 0.424231 0.236191 -0.140440 -0.074668 0.051402 8 H 0.424231 0.538240 -0.078337 -0.039975 -0.042736 0.041087 9 H 0.236191 -0.078337 0.833193 -0.058144 0.073745 -0.130428 10 C -0.140440 -0.039975 -0.058144 5.761606 0.340704 -0.256889 11 H -0.074668 -0.042736 0.073745 0.340704 0.693570 -0.233769 12 C 0.051402 0.041087 -0.130428 -0.256889 -0.233769 6.291305 13 H -0.006279 -0.011642 0.001675 0.023134 0.009791 0.383046 14 H -0.006010 0.005644 -0.041025 -0.035703 -0.023816 0.405988 15 H -0.011541 0.004814 -0.009990 -0.058056 -0.036178 0.482480 16 O 0.066682 0.041828 0.029961 -0.007518 0.000578 -0.006612 17 O 0.112839 -0.067438 -0.021776 -0.009426 -0.007438 0.010451 18 H -0.014941 0.007882 0.000123 0.003749 0.000387 -0.000320 19 O 0.028002 0.009325 -0.023807 -0.053316 -0.083195 0.103565 20 O -0.008825 -0.004404 -0.001034 -0.132657 0.058083 0.011447 13 14 15 16 17 18 1 H -0.000132 0.000236 -0.000757 -0.006253 -0.001314 0.000150 2 C -0.000416 0.001794 0.000433 0.033056 -0.006524 -0.002373 3 H 0.000006 0.000471 0.000540 0.009631 -0.000954 -0.000738 4 H -0.000082 0.000095 0.000086 0.034513 0.001087 -0.000767 5 C 0.005130 0.003949 -0.000273 -0.197940 -0.146523 0.011507 6 H 0.001053 -0.000129 0.000496 -0.101680 0.027489 0.022209 7 C -0.006279 -0.006010 -0.011541 0.066682 0.112839 -0.014941 8 H -0.011642 0.005644 0.004814 0.041828 -0.067438 0.007882 9 H 0.001675 -0.041025 -0.009990 0.029961 -0.021776 0.000123 10 C 0.023134 -0.035703 -0.058056 -0.007518 -0.009426 0.003749 11 H 0.009791 -0.023816 -0.036178 0.000578 -0.007438 0.000387 12 C 0.383046 0.405988 0.482480 -0.006612 0.010451 -0.000320 13 H 0.354991 -0.003314 -0.007629 -0.000717 -0.000176 -0.000347 14 H -0.003314 0.427626 -0.011892 -0.000429 0.000604 0.000012 15 H -0.007629 -0.011892 0.390638 -0.000476 0.000633 -0.000024 16 O -0.000717 -0.000429 -0.000476 8.777506 -0.164220 0.003324 17 O -0.000176 0.000604 0.000633 -0.164220 8.398675 0.175060 18 H -0.000347 0.000012 -0.000024 0.003324 0.175060 0.644612 19 O -0.005485 0.031610 0.000120 0.004115 -0.000764 0.000097 20 O -0.000641 0.009210 -0.008573 -0.000554 0.000026 0.000037 19 20 1 H 0.005570 -0.002341 2 C -0.012579 -0.000451 3 H -0.001546 0.000245 4 H -0.002945 0.000671 5 C -0.014160 0.010620 6 H 0.002330 -0.003335 7 C 0.028002 -0.008825 8 H 0.009325 -0.004404 9 H -0.023807 -0.001034 10 C -0.053316 -0.132657 11 H -0.083195 0.058083 12 C 0.103565 0.011447 13 H -0.005485 -0.000641 14 H 0.031610 0.009210 15 H 0.000120 -0.008573 16 O 0.004115 -0.000554 17 O -0.000764 0.000026 18 H 0.000097 0.000037 19 O 8.518705 -0.298657 20 O -0.298657 8.788850 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000015 0.000498 0.000337 -0.000504 0.000222 0.000153 2 C 0.000498 0.007278 0.000245 -0.006116 -0.006315 0.002361 3 H 0.000337 0.000245 -0.000501 -0.000484 -0.001005 -0.000025 4 H -0.000504 -0.006116 -0.000484 0.005530 0.002721 -0.001476 5 C 0.000222 -0.006315 -0.001005 0.002721 0.017067 -0.002426 6 H 0.000153 0.002361 -0.000025 -0.001476 -0.002426 0.004331 7 C 0.000066 0.006205 0.001073 -0.001172 -0.010245 0.001295 8 H 0.000289 0.001673 -0.000366 -0.000457 -0.002153 0.001467 9 H -0.000401 -0.002425 0.000851 0.001018 0.007945 -0.000428 10 C -0.000570 -0.005482 -0.000282 0.002191 -0.000167 -0.007455 11 H -0.000428 -0.000997 0.000336 0.000186 -0.003567 -0.000205 12 C 0.000105 -0.000752 -0.000379 -0.000102 0.002550 -0.000399 13 H 0.000004 0.000195 0.000023 -0.000038 -0.000191 0.000155 14 H -0.000079 -0.000551 -0.000067 -0.000009 -0.000180 -0.000071 15 H 0.000052 -0.000158 -0.000051 0.000053 0.000712 -0.000181 16 O 0.000184 0.000329 -0.000056 -0.000158 -0.000514 0.000118 17 O -0.000048 -0.000499 -0.000007 0.000184 -0.000568 -0.000579 18 H 0.000016 0.000222 0.000019 -0.000071 0.000319 0.000252 19 O 0.000091 0.006084 0.000637 -0.002374 -0.006685 0.003942 20 O 0.000062 0.000150 0.000092 0.000489 -0.001488 -0.000440 7 8 9 10 11 12 1 H 0.000066 0.000289 -0.000401 -0.000570 -0.000428 0.000105 2 C 0.006205 0.001673 -0.002425 -0.005482 -0.000997 -0.000752 3 H 0.001073 -0.000366 0.000851 -0.000282 0.000336 -0.000379 4 H -0.001172 -0.000457 0.001018 0.002191 0.000186 -0.000102 5 C -0.010245 -0.002153 0.007945 -0.000167 -0.003567 0.002550 6 H 0.001295 0.001467 -0.000428 -0.007455 -0.000205 -0.000399 7 C 0.026251 0.002702 -0.008532 -0.010956 -0.004117 -0.006547 8 H 0.002702 0.001208 0.002241 -0.001301 0.002211 -0.008992 9 H -0.008532 0.002241 -0.005320 -0.005089 -0.001695 0.010093 10 C -0.010956 -0.001301 -0.005089 -0.032876 -0.007045 0.031451 11 H -0.004117 0.002211 -0.001695 -0.007045 0.020037 0.007173 12 C -0.006547 -0.008992 0.010093 0.031451 0.007173 -0.000813 13 H -0.000196 0.001134 -0.000787 -0.006660 -0.000966 0.004901 14 H 0.002469 -0.001383 0.003082 0.006665 0.003212 -0.008669 15 H -0.001695 -0.001247 0.001042 0.010683 0.001641 -0.005017 16 O 0.000412 0.000815 -0.000786 -0.000674 -0.000211 -0.000333 17 O 0.000891 -0.000732 0.000376 0.000748 0.000201 -0.000043 18 H -0.000691 0.000385 -0.000183 -0.000266 -0.000056 0.000032 19 O 0.009586 0.002968 -0.001741 0.032359 -0.013858 -0.028563 20 O -0.000011 -0.000166 -0.000402 -0.012207 0.002959 0.010714 13 14 15 16 17 18 1 H 0.000004 -0.000079 0.000052 0.000184 -0.000048 0.000016 2 C 0.000195 -0.000551 -0.000158 0.000329 -0.000499 0.000222 3 H 0.000023 -0.000067 -0.000051 -0.000056 -0.000007 0.000019 4 H -0.000038 -0.000009 0.000053 -0.000158 0.000184 -0.000071 5 C -0.000191 -0.000180 0.000712 -0.000514 -0.000568 0.000319 6 H 0.000155 -0.000071 -0.000181 0.000118 -0.000579 0.000252 7 C -0.000196 0.002469 -0.001695 0.000412 0.000891 -0.000691 8 H 0.001134 -0.001383 -0.001247 0.000815 -0.000732 0.000385 9 H -0.000787 0.003082 0.001042 -0.000786 0.000376 -0.000183 10 C -0.006660 0.006665 0.010683 -0.000674 0.000748 -0.000266 11 H -0.000966 0.003212 0.001641 -0.000211 0.000201 -0.000056 12 C 0.004901 -0.008669 -0.005017 -0.000333 -0.000043 0.000032 13 H -0.000074 0.001620 0.001199 0.000046 -0.000030 0.000009 14 H 0.001620 -0.001482 -0.002204 -0.000082 0.000000 0.000004 15 H 0.001199 -0.002204 -0.005107 -0.000030 0.000010 -0.000003 16 O 0.000046 -0.000082 -0.000030 0.000388 -0.000133 0.000145 17 O -0.000030 0.000000 0.000010 -0.000133 0.000432 -0.000187 18 H 0.000009 0.000004 -0.000003 0.000145 -0.000187 0.000050 19 O 0.001572 -0.000081 -0.008826 0.000439 -0.000188 0.000024 20 O -0.000310 -0.002168 0.005810 -0.000049 0.000039 -0.000010 19 20 1 H 0.000091 0.000062 2 C 0.006084 0.000150 3 H 0.000637 0.000092 4 H -0.002374 0.000489 5 C -0.006685 -0.001488 6 H 0.003942 -0.000440 7 C 0.009586 -0.000011 8 H 0.002968 -0.000166 9 H -0.001741 -0.000402 10 C 0.032359 -0.012207 11 H -0.013858 0.002959 12 C -0.028563 0.010714 13 H 0.001572 -0.000310 14 H -0.000081 -0.002168 15 H -0.008826 0.005810 16 O 0.000439 -0.000049 17 O -0.000188 0.000039 18 H 0.000024 -0.000010 19 O 0.449650 -0.157695 20 O -0.157695 0.860828 Mulliken charges and spin densities: 1 2 1 H 0.361733 0.000032 2 C -1.022932 0.001943 3 H 0.255653 0.000388 4 H 0.210284 -0.000589 5 C 0.588119 -0.003969 6 H 0.339322 0.000389 7 C -0.557472 0.006788 8 H 0.272343 0.000293 9 H 0.330099 -0.001139 10 C 0.585743 -0.006934 11 H 0.313258 0.004810 12 C -1.144971 0.006408 13 H 0.258036 0.001606 14 H 0.235080 0.000026 15 H 0.265150 -0.003317 16 O -0.514794 -0.000148 17 O -0.300311 -0.000134 18 H 0.150364 0.000009 19 O -0.206985 0.287342 20 O -0.417718 0.706197 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.195263 0.001774 5 C 0.927441 -0.003580 7 C 0.044970 0.005941 10 C 0.899001 -0.002124 12 C -0.386706 0.004723 16 O -0.514794 -0.000148 17 O -0.149947 -0.000125 19 O -0.206985 0.287342 20 O -0.417718 0.706197 APT charges: 1 1 H 0.027856 2 C -0.005420 3 H 0.005176 4 H -0.005480 5 C 0.499392 6 H -0.068856 7 C -0.041455 8 H 0.022347 9 H -0.003848 10 C 0.448087 11 H -0.034611 12 C -0.015378 13 H 0.013662 14 H 0.004745 15 H 0.009264 16 O -0.335428 17 O -0.324261 18 H 0.245706 19 O -0.340923 20 O -0.100576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.022132 5 C 0.430536 7 C -0.022955 10 C 0.413476 12 C 0.012294 16 O -0.335428 17 O -0.078554 19 O -0.340923 20 O -0.100576 Electronic spatial extent (au): = 1576.6097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3039 Y= -1.2333 Z= -1.0323 Tot= 2.0705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6936 YY= -54.7723 ZZ= -52.2403 XY= -6.0338 XZ= 6.9816 YZ= 0.9577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7916 YY= 1.1298 ZZ= 3.6618 XY= -6.0338 XZ= 6.9816 YZ= 0.9577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.5267 YYY= 0.9929 ZZZ= -4.1277 XYY= -1.9666 XXY= -13.3443 XXZ= -17.1799 XZZ= -8.7352 YZZ= -0.9773 YYZ= -1.6026 XYZ= -2.5631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1262.1775 YYYY= -500.5551 ZZZZ= -127.2628 XXXY= 5.6808 XXXZ= 91.8118 YYYX= 11.1002 YYYZ= 2.2177 ZZZX= 12.0161 ZZZY= 3.2272 XXYY= -310.9054 XXZZ= -215.8518 YYZZ= -106.1573 XXYZ= 17.4790 YYXZ= 3.8144 ZZXY= 11.5783 N-N= 4.922309125161D+02 E-N=-2.151391085607D+03 KE= 4.950189398760D+02 Exact polarizability: 94.157 3.884 85.635 -1.410 0.224 72.032 Approx polarizability: 89.988 6.005 88.241 -3.024 1.449 84.425 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00012 0.51448 0.18358 0.17161 2 C(13) 0.00101 1.13003 0.40322 0.37694 3 H(1) 0.00000 -0.00361 -0.00129 -0.00121 4 H(1) 0.00008 0.35462 0.12654 0.11829 5 C(13) -0.00027 -0.30531 -0.10894 -0.10184 6 H(1) 0.00004 0.19745 0.07045 0.06586 7 C(13) 0.00036 0.40165 0.14332 0.13397 8 H(1) -0.00036 -1.63144 -0.58214 -0.54419 9 H(1) -0.00016 -0.71072 -0.25360 -0.23707 10 C(13) -0.01027 -11.54743 -4.12041 -3.85181 11 H(1) 0.00273 12.19298 4.35076 4.06714 12 C(13) 0.00594 6.67818 2.38294 2.22760 13 H(1) -0.00004 -0.16612 -0.05928 -0.05541 14 H(1) -0.00018 -0.82448 -0.29419 -0.27502 15 H(1) -0.00029 -1.29028 -0.46041 -0.43039 16 O(17) -0.00001 0.00680 0.00243 0.00227 17 O(17) -0.00006 0.03512 0.01253 0.01171 18 H(1) 0.00000 -0.00889 -0.00317 -0.00297 19 O(17) 0.04025 -24.39679 -8.70538 -8.13789 20 O(17) 0.03956 -23.98072 -8.55692 -7.99911 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006603 -0.000582 -0.006021 2 Atom 0.006268 -0.002933 -0.003335 3 Atom 0.002547 -0.001657 -0.000890 4 Atom 0.002382 -0.000880 -0.001502 5 Atom 0.006027 -0.003080 -0.002947 6 Atom 0.004915 -0.002842 -0.002073 7 Atom 0.005635 -0.002109 -0.003526 8 Atom 0.001966 0.000275 -0.002241 9 Atom 0.003320 -0.002630 -0.000690 10 Atom 0.001530 0.010151 -0.011681 11 Atom 0.001081 0.003632 -0.004713 12 Atom -0.001026 0.017250 -0.016225 13 Atom -0.002021 0.005767 -0.003746 14 Atom -0.005080 0.004577 0.000503 15 Atom -0.005709 0.013641 -0.007931 16 Atom 0.001945 -0.000944 -0.001001 17 Atom 0.001299 -0.000537 -0.000762 18 Atom 0.001046 -0.000466 -0.000580 19 Atom 0.065018 -0.204588 0.139570 20 Atom 0.130714 -0.388721 0.258007 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008050 -0.002056 0.000894 2 Atom -0.002801 -0.002173 0.000445 3 Atom -0.001581 -0.002242 0.000701 4 Atom -0.001696 -0.000103 -0.000065 5 Atom 0.001273 -0.000158 0.000239 6 Atom 0.001012 0.002297 0.000319 7 Atom 0.006142 -0.004236 -0.001905 8 Atom 0.003482 -0.000770 -0.000663 9 Atom 0.003519 -0.005148 -0.002630 10 Atom 0.011362 -0.000935 0.001697 11 Atom 0.011953 0.006212 0.008969 12 Atom -0.014387 0.000426 -0.004315 13 Atom 0.002489 0.000200 0.000023 14 Atom 0.000406 0.000075 -0.006591 15 Atom -0.002660 -0.001246 -0.002351 16 Atom 0.000618 -0.000276 -0.000066 17 Atom 0.000844 0.000059 0.000015 18 Atom 0.000501 0.000233 0.000071 19 Atom -0.701978 0.961421 -0.748676 20 Atom -1.351590 1.716267 -1.381121 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0065 -3.461 -1.235 -1.155 0.3458 0.3390 0.8749 1 H(1) Bbb -0.0056 -2.992 -1.068 -0.998 0.4298 0.7717 -0.4688 Bcc 0.0121 6.454 2.303 2.153 0.8341 -0.5382 -0.1212 Baa -0.0039 -0.525 -0.187 -0.175 0.3177 0.5625 0.7634 2 C(13) Bbb -0.0036 -0.482 -0.172 -0.161 0.0874 0.7843 -0.6142 Bcc 0.0075 1.007 0.359 0.336 0.9442 -0.2618 -0.2000 Baa -0.0022 -1.170 -0.418 -0.390 0.3849 0.9063 0.1744 3 H(1) Bbb -0.0020 -1.052 -0.376 -0.351 0.3322 -0.3124 0.8900 Bcc 0.0042 2.223 0.793 0.741 0.8611 -0.2846 -0.4213 Baa -0.0017 -0.888 -0.317 -0.296 0.3398 0.7787 0.5274 4 H(1) Bbb -0.0014 -0.769 -0.274 -0.256 -0.1947 -0.4903 0.8495 Bcc 0.0031 1.657 0.591 0.553 0.9201 -0.3914 -0.0150 Baa -0.0034 -0.457 -0.163 -0.152 -0.1244 0.8602 -0.4945 5 C(13) Bbb -0.0028 -0.376 -0.134 -0.125 -0.0553 0.4916 0.8691 Bcc 0.0062 0.832 0.297 0.278 0.9907 0.1355 -0.0136 Baa -0.0030 -1.587 -0.566 -0.529 -0.0967 0.9899 -0.1039 6 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 -0.2947 0.0712 0.9529 Bcc 0.0057 3.059 1.092 1.020 0.9507 0.1228 0.2848 Baa -0.0057 -0.765 -0.273 -0.255 -0.5498 0.6957 -0.4622 7 C(13) Bbb -0.0048 -0.651 -0.232 -0.217 0.0084 0.5579 0.8298 Bcc 0.0105 1.415 0.505 0.472 0.8352 0.4524 -0.3126 Baa -0.0025 -1.325 -0.473 -0.442 -0.5145 0.7495 0.4165 8 H(1) Bbb -0.0024 -1.262 -0.450 -0.421 0.3613 -0.2509 0.8980 Bcc 0.0048 2.587 0.923 0.863 0.7776 0.6126 -0.1417 Baa -0.0045 -2.383 -0.850 -0.795 0.0665 0.7740 0.6296 9 H(1) Bbb -0.0041 -2.185 -0.780 -0.729 0.6400 -0.5172 0.5682 Bcc 0.0086 4.568 1.630 1.524 0.7655 0.3652 -0.5298 Baa -0.0122 -1.639 -0.585 -0.547 0.2162 -0.1826 0.9591 10 C(13) Bbb -0.0058 -0.779 -0.278 -0.260 0.7955 -0.5366 -0.2815 Bcc 0.0180 2.418 0.863 0.807 0.5661 0.8239 0.0293 Baa -0.0109 -5.812 -2.074 -1.939 -0.3506 0.6837 -0.6400 11 H(1) Bbb -0.0084 -4.472 -1.596 -1.492 0.7237 -0.2360 -0.6485 Bcc 0.0193 10.284 3.670 3.430 0.5944 0.6905 0.4121 Baa -0.0170 -2.276 -0.812 -0.759 0.1367 0.1803 0.9741 12 C(13) Bbb -0.0086 -1.151 -0.411 -0.384 0.8691 0.4499 -0.2053 Bcc 0.0255 3.427 1.223 1.143 -0.4753 0.8747 -0.0952 Baa -0.0038 -2.017 -0.720 -0.673 -0.1723 0.0425 0.9841 13 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.9442 -0.2775 0.1773 Bcc 0.0065 3.465 1.236 1.156 0.2807 0.9598 0.0077 Baa -0.0052 -2.771 -0.989 -0.924 0.9405 -0.2160 -0.2623 14 H(1) Bbb -0.0042 -2.267 -0.809 -0.756 0.3393 0.5527 0.7612 Bcc 0.0094 5.039 1.798 1.681 0.0194 0.8049 -0.5931 Baa -0.0090 -4.783 -1.707 -1.595 0.4549 0.1449 0.8787 15 H(1) Bbb -0.0052 -2.800 -0.999 -0.934 0.8816 0.0660 -0.4673 Bcc 0.0142 7.583 2.706 2.529 -0.1257 0.9872 -0.0978 Baa -0.0011 0.078 0.028 0.026 -0.1792 0.9638 0.1974 16 O(17) Bbb -0.0010 0.074 0.026 0.025 0.1273 -0.1763 0.9761 Bcc 0.0021 -0.152 -0.054 -0.051 0.9755 0.2000 -0.0911 Baa -0.0009 0.063 0.022 0.021 -0.3638 0.9282 0.0780 17 O(17) Bbb -0.0008 0.055 0.020 0.018 0.0048 -0.0819 0.9966 Bcc 0.0016 -0.118 -0.042 -0.039 0.9315 0.3629 0.0254 Baa -0.0006 -0.329 -0.117 -0.110 -0.2606 0.9486 -0.1793 18 H(1) Bbb -0.0006 -0.327 -0.117 -0.109 -0.1777 0.1354 0.9747 Bcc 0.0012 0.656 0.234 0.219 0.9489 0.2859 0.1333 Baa -0.8614 62.332 22.241 20.792 -0.6704 0.1184 0.7325 19 O(17) Bbb -0.7751 56.082 20.012 18.707 0.4314 0.8654 0.2550 Bcc 1.6365 -118.414 -42.253 -39.499 0.6037 -0.4869 0.6313 Baa -1.5273 110.515 39.434 36.864 0.7898 0.2689 -0.5512 20 O(17) Bbb -1.4831 107.313 38.292 35.796 0.1044 0.8267 0.5529 Bcc 3.0104 -217.828 -77.727 -72.660 0.6044 -0.4942 0.6249 --------------------------------------------------------------------------------- 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 --- -2.4846 -0.0010 0.0009 0.0012 3.2228 10.5188 Low frequencies --- 17.3257 79.0925 100.7103 Diagonal vibrational polarizability: 81.9126656 33.0876931 225.9958008 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 -- 17.2006 79.0885 100.7027 Red. masses -- 4.3513 7.4584 3.5925 Frc consts -- 0.0008 0.0275 0.0215 IR Inten -- 2.7959 2.2080 0.1981 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.03 0.42 -0.22 0.12 0.16 0.03 -0.05 -0.11 2 6 -0.05 0.00 0.25 -0.22 0.07 0.06 0.08 -0.08 0.04 3 1 -0.20 -0.11 0.23 -0.32 0.04 0.05 0.28 -0.15 0.07 4 1 0.01 0.04 0.21 -0.21 0.04 0.01 -0.01 -0.06 0.22 5 6 0.03 0.05 0.10 -0.09 0.07 0.03 -0.01 -0.05 -0.03 6 1 0.12 0.15 0.10 -0.08 0.10 0.03 -0.10 0.01 -0.04 7 6 0.00 0.02 0.10 0.00 0.15 0.03 -0.01 -0.12 -0.14 8 1 -0.03 0.03 0.12 0.01 0.14 0.16 0.01 -0.12 -0.31 9 1 0.04 0.03 0.09 0.10 0.25 0.00 -0.08 -0.27 -0.11 10 6 -0.02 -0.05 0.06 -0.05 0.09 -0.08 0.03 -0.03 -0.06 11 1 -0.06 -0.19 0.06 -0.14 0.05 -0.08 0.10 -0.15 -0.06 12 6 0.02 0.03 0.18 -0.08 0.07 -0.11 0.12 0.12 0.13 13 1 0.01 -0.01 0.34 -0.13 0.09 -0.09 0.23 0.03 0.24 14 1 0.07 0.19 0.17 -0.03 0.07 -0.12 0.06 0.28 0.14 15 1 0.00 -0.02 0.12 -0.09 0.02 -0.15 0.14 0.16 0.18 16 8 0.01 -0.02 -0.06 -0.06 -0.07 0.02 0.00 0.00 0.07 17 8 0.09 0.03 -0.20 0.09 -0.11 0.03 -0.15 0.08 -0.01 18 1 0.16 0.08 -0.24 0.07 -0.19 0.02 -0.21 0.19 0.08 19 8 -0.03 0.01 -0.14 0.00 0.10 -0.18 -0.12 0.08 -0.14 20 8 -0.06 -0.08 -0.21 0.37 -0.30 0.19 0.09 -0.04 0.10 4 5 6 A A A Frequencies -- 155.4169 189.5736 205.4909 Red. masses -- 4.2816 2.7525 1.3657 Frc consts -- 0.0609 0.0583 0.0340 IR Inten -- 5.2127 10.7442 1.4586 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.06 0.13 0.15 -0.10 0.09 -0.15 0.18 -0.57 2 6 0.06 0.01 0.15 0.09 -0.01 -0.05 0.03 0.03 -0.03 3 1 0.15 -0.19 0.17 -0.10 0.10 -0.08 0.60 0.05 0.04 4 1 0.02 0.09 0.32 0.21 0.00 -0.23 -0.31 -0.09 0.34 5 6 0.03 0.09 -0.08 0.06 -0.04 0.06 0.00 0.02 0.03 6 1 0.11 0.23 -0.08 0.16 -0.12 0.06 -0.02 0.00 0.03 7 6 -0.06 -0.04 -0.14 0.00 -0.05 0.16 -0.01 0.01 0.03 8 1 -0.09 -0.01 -0.29 -0.04 -0.04 0.27 -0.03 0.02 0.05 9 1 -0.12 -0.17 -0.11 0.07 0.06 0.13 0.02 0.03 0.02 10 6 -0.03 -0.03 -0.05 -0.07 -0.04 0.03 -0.03 -0.01 0.00 11 1 0.05 -0.05 -0.06 -0.21 -0.05 0.03 -0.05 -0.02 0.00 12 6 -0.06 -0.01 0.04 0.12 0.04 -0.13 -0.03 -0.01 -0.01 13 1 -0.03 -0.02 0.03 0.11 0.00 0.01 -0.05 -0.01 0.01 14 1 -0.15 0.02 0.05 0.39 0.09 -0.15 0.00 -0.01 -0.01 15 1 -0.02 -0.01 0.13 0.00 0.10 -0.38 -0.04 -0.03 -0.04 16 8 -0.01 0.13 -0.20 0.00 0.06 -0.07 0.02 -0.02 0.04 17 8 0.16 -0.12 0.24 0.01 0.02 0.02 0.09 0.00 -0.06 18 1 0.30 -0.42 -0.01 0.31 0.01 -0.26 0.01 0.01 0.02 19 8 -0.08 -0.01 -0.03 -0.17 0.03 -0.05 -0.05 0.00 -0.01 20 8 -0.05 0.02 0.04 -0.05 -0.04 0.09 -0.03 -0.01 0.02 7 8 9 A A A Frequencies -- 223.1239 239.5331 259.2601 Red. masses -- 1.2955 1.0906 2.3646 Frc consts -- 0.0380 0.0369 0.0936 IR Inten -- 81.5862 1.1517 18.7079 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.05 -0.16 -0.03 0.02 -0.03 0.07 -0.02 0.17 2 6 -0.02 -0.02 0.01 -0.02 -0.01 0.01 -0.01 0.06 -0.05 3 1 0.16 -0.04 0.03 0.04 -0.04 0.02 -0.28 0.14 -0.09 4 1 -0.15 -0.06 0.15 -0.05 -0.01 0.06 0.15 0.08 -0.28 5 6 -0.01 -0.02 0.01 -0.01 0.00 -0.02 0.01 0.04 0.01 6 1 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.10 0.03 0.00 7 6 0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 -0.09 8 1 0.03 0.00 -0.01 0.00 0.00 -0.05 -0.05 0.03 -0.10 9 1 0.00 0.00 0.01 -0.03 -0.02 -0.01 0.06 -0.03 -0.09 10 6 0.02 0.02 0.01 0.01 0.01 0.00 0.00 -0.05 -0.08 11 1 0.03 0.03 0.01 0.01 0.03 0.00 0.05 -0.09 -0.09 12 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.09 -0.06 0.05 13 1 0.02 0.01 -0.03 -0.28 -0.01 0.50 -0.21 -0.06 0.22 14 1 -0.01 -0.02 0.00 0.46 0.36 -0.04 -0.05 0.10 0.04 15 1 0.02 0.02 0.02 -0.15 -0.31 -0.42 -0.09 -0.25 0.01 16 8 -0.03 0.00 -0.02 -0.01 0.00 -0.02 0.07 -0.07 0.16 17 8 -0.10 0.00 0.04 -0.02 -0.01 0.01 0.08 0.02 -0.01 18 1 0.68 0.09 -0.62 -0.08 -0.03 0.05 0.52 0.16 -0.35 19 8 0.06 0.00 0.02 0.04 -0.02 0.03 -0.08 -0.03 -0.05 20 8 0.03 -0.01 -0.03 0.01 0.01 0.00 -0.02 0.08 0.06 10 11 12 A A A Frequencies -- 299.7697 326.4161 408.9715 Red. masses -- 2.8947 3.0160 2.4693 Frc consts -- 0.1533 0.1893 0.2433 IR Inten -- 0.3087 3.5467 0.8266 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 -0.39 0.05 -0.01 -0.03 0.00 -0.16 0.18 0.00 2 6 0.25 -0.09 0.00 0.03 -0.08 0.05 -0.08 -0.03 -0.02 3 1 0.22 -0.04 0.00 0.12 -0.17 0.06 -0.17 -0.02 -0.04 4 1 0.47 0.14 -0.03 -0.04 -0.08 0.16 -0.21 -0.23 -0.09 5 6 -0.05 -0.06 0.02 0.05 -0.06 -0.01 0.12 -0.06 0.02 6 1 -0.08 -0.09 0.02 0.13 -0.07 0.00 0.18 -0.07 0.02 7 6 -0.06 0.00 0.02 0.10 0.06 0.10 0.01 -0.12 0.01 8 1 0.05 -0.04 -0.04 0.09 0.03 0.44 0.07 -0.10 -0.37 9 1 -0.10 -0.03 0.03 0.29 0.36 0.03 -0.20 -0.42 0.09 10 6 -0.07 0.14 0.02 0.04 -0.04 -0.05 0.02 0.09 0.10 11 1 -0.08 0.17 0.02 -0.02 -0.11 -0.05 0.00 0.10 0.10 12 6 -0.16 0.08 0.00 -0.12 -0.12 0.03 -0.10 -0.04 -0.02 13 1 -0.28 0.13 0.03 -0.29 -0.05 0.04 -0.33 0.09 -0.10 14 1 -0.16 0.10 0.00 -0.19 -0.11 0.04 -0.04 -0.19 -0.02 15 1 -0.16 -0.05 0.00 -0.08 -0.34 0.09 -0.11 -0.24 -0.08 16 8 -0.05 -0.06 0.03 0.02 0.01 -0.09 0.12 0.02 -0.02 17 8 0.03 -0.06 -0.04 -0.11 -0.01 0.01 0.00 0.05 0.03 18 1 0.10 -0.05 -0.10 -0.18 -0.01 0.08 -0.01 0.08 0.05 19 8 0.03 0.10 0.01 -0.03 0.04 -0.13 -0.04 0.15 -0.01 20 8 0.03 -0.03 -0.04 0.07 0.18 0.05 0.00 -0.05 -0.04 13 14 15 A A A Frequencies -- 440.0118 485.7311 524.2201 Red. masses -- 3.7074 3.1401 3.5986 Frc consts -- 0.4229 0.4365 0.5826 IR Inten -- 7.4664 3.4536 6.7552 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.07 0.17 0.13 -0.04 0.07 0.06 0.17 -0.10 2 6 0.01 -0.08 0.04 0.07 0.10 0.03 0.06 0.23 0.03 3 1 -0.02 -0.40 0.05 0.11 -0.01 0.04 0.08 0.51 0.02 4 1 -0.05 -0.02 0.21 0.18 0.29 0.12 0.08 0.11 -0.15 5 6 0.10 0.00 -0.19 -0.04 0.11 -0.10 0.13 0.08 0.15 6 1 0.05 0.03 -0.19 -0.10 0.17 -0.11 0.28 0.18 0.16 7 6 0.05 0.14 -0.04 -0.04 0.11 -0.04 0.07 -0.02 0.02 8 1 0.02 0.12 0.32 -0.08 0.13 -0.11 0.00 0.03 -0.23 9 1 0.12 0.50 -0.12 -0.26 0.10 -0.02 0.15 -0.31 0.06 10 6 -0.04 0.06 -0.03 0.08 -0.02 0.19 -0.01 0.02 -0.09 11 1 0.00 0.13 -0.04 0.10 -0.12 0.18 -0.03 0.07 -0.08 12 6 -0.04 0.11 -0.02 0.10 -0.17 -0.01 -0.05 0.07 0.00 13 1 0.00 0.08 0.03 -0.05 -0.04 -0.18 -0.02 0.03 0.06 14 1 -0.06 0.18 -0.02 0.32 -0.46 -0.02 -0.16 0.19 0.01 15 1 -0.04 0.14 0.00 0.02 -0.18 -0.21 0.00 0.04 0.10 16 8 0.21 -0.07 0.02 0.00 -0.09 0.02 0.05 -0.11 -0.09 17 8 -0.07 0.01 0.02 -0.08 -0.09 -0.01 -0.18 -0.15 -0.02 18 1 0.02 0.16 0.00 -0.03 -0.02 -0.04 -0.17 -0.06 0.02 19 8 -0.07 -0.03 0.10 -0.07 0.11 -0.03 -0.01 -0.05 0.02 20 8 -0.13 -0.15 0.01 -0.01 -0.02 -0.01 -0.03 -0.03 0.01 16 17 18 A A A Frequencies -- 600.1810 806.1464 874.2395 Red. masses -- 3.5358 2.8144 2.1290 Frc consts -- 0.7504 1.0776 0.9587 IR Inten -- 10.4181 3.6410 3.3086 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.09 -0.06 0.02 -0.18 -0.03 -0.01 0.51 0.33 2 6 0.00 -0.01 0.00 -0.02 -0.09 -0.03 0.06 0.14 -0.03 3 1 0.01 0.13 0.00 0.04 -0.14 -0.02 -0.11 -0.37 -0.02 4 1 0.05 -0.01 -0.08 0.03 -0.01 0.02 -0.11 0.17 0.26 5 6 -0.06 -0.03 0.09 0.00 0.01 0.03 0.04 -0.01 -0.13 6 1 -0.12 -0.02 0.08 0.03 -0.10 0.04 -0.11 -0.30 -0.12 7 6 0.20 0.01 -0.08 0.10 0.18 0.03 0.03 -0.12 0.07 8 1 0.26 -0.04 0.14 0.24 0.19 -0.60 0.10 -0.16 0.12 9 1 0.45 0.12 -0.12 -0.22 -0.35 0.16 -0.02 -0.02 0.06 10 6 0.20 0.08 -0.08 0.08 0.11 0.08 0.06 0.03 0.02 11 1 0.38 0.16 -0.09 -0.11 -0.15 0.09 -0.04 -0.01 0.03 12 6 0.05 -0.06 0.01 -0.02 0.06 0.01 -0.01 0.07 -0.02 13 1 -0.22 0.07 0.02 -0.13 0.17 -0.15 -0.20 0.17 -0.07 14 1 -0.07 -0.06 0.02 0.07 -0.12 0.00 -0.11 0.01 -0.01 15 1 0.11 -0.38 0.11 -0.05 0.04 -0.08 0.02 -0.12 0.04 16 8 -0.15 0.06 -0.01 -0.03 0.01 -0.01 -0.09 0.02 0.07 17 8 0.03 0.02 -0.01 0.00 0.01 0.00 0.00 -0.04 -0.03 18 1 -0.01 -0.09 -0.01 -0.01 -0.01 0.00 0.01 -0.05 -0.04 19 8 -0.10 0.08 0.07 -0.05 -0.20 -0.09 -0.01 -0.06 -0.02 20 8 -0.12 -0.14 0.00 -0.03 0.02 0.04 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 902.0704 920.3209 962.0042 Red. masses -- 1.5939 2.1989 1.8157 Frc consts -- 0.7642 1.0973 0.9900 IR Inten -- 0.6631 10.2535 7.8421 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 -0.12 -0.07 0.39 0.10 0.06 -0.18 0.06 2 6 -0.01 0.02 0.05 0.09 -0.06 -0.01 -0.06 0.07 -0.03 3 1 0.01 0.32 0.04 -0.19 -0.08 -0.05 0.12 -0.16 0.01 4 1 0.02 -0.08 -0.14 -0.18 -0.46 -0.13 0.10 0.42 0.22 5 6 -0.03 -0.03 0.01 0.15 0.02 0.05 -0.06 -0.03 -0.02 6 1 -0.04 0.22 0.00 0.02 -0.03 0.05 -0.04 -0.20 -0.02 7 6 -0.01 -0.09 -0.08 0.04 0.08 -0.10 0.16 -0.02 -0.01 8 1 0.06 -0.15 0.32 -0.04 0.12 -0.08 0.21 -0.04 -0.12 9 1 0.08 0.28 -0.15 0.14 0.05 -0.10 0.30 -0.24 0.02 10 6 0.04 0.00 0.08 -0.06 -0.06 0.03 -0.06 -0.09 0.03 11 1 0.22 -0.21 0.07 0.12 -0.14 0.02 0.03 -0.14 0.03 12 6 -0.05 0.11 0.03 -0.07 -0.01 0.03 -0.10 0.00 0.02 13 1 -0.22 0.28 -0.27 0.17 -0.09 -0.06 0.20 -0.12 -0.03 14 1 0.18 -0.28 0.01 0.24 -0.10 0.01 0.19 -0.02 0.00 15 1 -0.17 0.11 -0.25 -0.20 0.35 -0.23 -0.23 0.40 -0.21 16 8 0.03 -0.01 -0.02 -0.11 0.06 0.06 0.01 -0.03 -0.03 17 8 0.00 0.01 0.01 -0.01 -0.07 -0.04 0.01 0.05 0.02 18 1 0.00 0.01 0.01 -0.02 -0.08 -0.03 0.00 0.00 0.01 19 8 0.00 -0.07 -0.03 0.01 0.04 0.02 0.01 0.05 0.02 20 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1018.9780 1034.6411 1066.8891 Red. masses -- 4.9375 1.8736 2.2011 Frc consts -- 3.0206 1.1817 1.4761 IR Inten -- 2.3538 6.0529 3.2093 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.55 -0.11 -0.03 0.11 -0.05 -0.03 -0.17 -0.19 2 6 -0.13 -0.06 -0.04 0.02 0.05 0.06 -0.02 -0.07 0.03 3 1 0.17 -0.17 0.00 -0.04 0.28 0.04 0.02 0.22 0.02 4 1 0.13 0.32 0.09 -0.01 -0.09 -0.09 0.06 -0.15 -0.19 5 6 -0.04 0.07 0.01 -0.06 -0.09 -0.04 0.05 0.11 -0.11 6 1 0.00 0.08 0.01 -0.15 0.09 -0.06 -0.05 0.51 -0.12 7 6 0.02 -0.04 0.04 0.05 -0.02 -0.03 0.13 -0.05 0.03 8 1 -0.21 0.06 0.00 0.49 -0.21 0.04 0.10 -0.04 -0.01 9 1 0.15 -0.14 0.05 -0.17 0.14 -0.04 -0.16 0.01 0.04 10 6 0.02 -0.08 -0.01 -0.03 0.13 0.05 0.04 -0.13 0.10 11 1 0.10 -0.12 -0.01 -0.26 0.20 0.07 -0.31 -0.04 0.13 12 6 -0.01 0.07 -0.01 -0.03 -0.11 0.00 -0.04 0.05 -0.10 13 1 -0.17 0.17 -0.10 0.33 -0.33 0.19 -0.06 0.00 0.13 14 1 -0.05 -0.05 0.00 0.06 0.17 -0.01 -0.33 0.35 -0.08 15 1 -0.01 -0.07 -0.04 -0.02 0.20 0.06 0.06 -0.02 0.15 16 8 0.13 0.31 0.13 0.04 0.08 0.02 -0.08 -0.03 0.03 17 8 -0.06 -0.28 -0.12 -0.01 -0.06 -0.03 0.01 0.02 0.01 18 1 0.05 0.16 -0.06 0.02 0.04 -0.02 -0.01 -0.08 -0.02 19 8 0.01 0.02 0.02 -0.02 -0.04 -0.03 0.00 0.03 0.01 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1136.7437 1144.7429 1189.2112 Red. masses -- 2.4124 1.9092 2.2480 Frc consts -- 1.8366 1.4741 1.8732 IR Inten -- 38.4056 11.5935 28.7863 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.25 -0.03 0.02 -0.02 0.04 -0.01 -0.34 -0.15 2 6 -0.06 -0.06 -0.07 -0.01 0.02 0.00 -0.12 0.04 0.09 3 1 0.09 -0.27 -0.05 0.03 -0.03 0.01 0.28 0.38 0.12 4 1 0.05 0.14 0.04 0.01 0.09 0.06 0.23 0.32 -0.08 5 6 0.10 0.18 -0.01 0.01 -0.05 0.06 0.21 -0.12 -0.09 6 1 0.23 0.37 0.00 0.05 -0.25 0.07 0.26 -0.36 -0.08 7 6 -0.04 -0.13 0.05 -0.08 0.03 -0.01 -0.01 0.02 -0.02 8 1 -0.10 -0.11 0.20 -0.23 0.09 0.06 -0.11 0.07 -0.06 9 1 0.26 0.00 0.00 -0.25 0.12 -0.01 -0.24 0.16 -0.04 10 6 0.03 0.17 -0.01 0.19 -0.05 0.08 -0.03 0.02 -0.05 11 1 0.21 0.29 -0.03 0.51 0.06 0.06 -0.05 0.00 -0.05 12 6 -0.05 -0.08 0.05 -0.10 0.00 -0.10 0.02 -0.01 0.03 13 1 0.26 -0.21 0.03 0.18 -0.20 0.15 0.00 0.02 -0.04 14 1 0.26 -0.04 0.02 -0.14 0.45 -0.11 0.06 -0.10 0.03 15 1 -0.11 0.25 -0.06 -0.05 0.31 0.05 -0.01 -0.03 -0.04 16 8 -0.05 -0.04 0.03 0.01 0.01 -0.01 -0.09 0.01 0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 18 1 -0.02 -0.04 0.00 0.00 0.02 0.01 -0.01 -0.12 -0.04 19 8 -0.03 -0.05 -0.03 -0.03 -0.01 -0.02 0.01 0.00 0.00 20 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1193.2091 1266.8523 1282.2784 Red. masses -- 2.3476 1.8354 3.5028 Frc consts -- 1.9693 1.7355 3.3934 IR Inten -- 2.5812 2.7537 20.7248 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.13 -0.14 0.05 -0.04 0.14 -0.04 0.01 -0.10 2 6 0.04 -0.02 0.08 -0.02 0.01 -0.07 0.00 -0.01 0.05 3 1 -0.10 0.31 0.04 0.04 -0.23 -0.05 -0.02 0.14 0.03 4 1 0.00 -0.24 -0.18 -0.04 0.14 0.14 0.03 -0.09 -0.10 5 6 -0.07 0.01 -0.15 0.04 -0.01 0.09 -0.02 0.03 -0.06 6 1 -0.02 0.10 -0.15 0.03 0.36 0.08 0.06 -0.28 -0.05 7 6 -0.02 0.01 0.19 0.00 -0.01 -0.01 -0.03 -0.01 -0.02 8 1 0.07 0.00 -0.13 0.30 -0.15 0.07 -0.20 0.06 0.01 9 1 -0.18 -0.26 0.26 -0.63 0.28 0.00 0.61 -0.23 -0.03 10 6 0.09 -0.02 -0.16 0.04 -0.02 -0.08 -0.06 0.03 0.11 11 1 0.43 -0.13 -0.19 -0.17 -0.18 -0.06 0.26 0.31 0.09 12 6 -0.06 0.00 0.05 -0.02 0.00 0.03 0.02 -0.01 -0.04 13 1 0.12 -0.03 -0.13 0.05 0.00 -0.07 -0.02 -0.04 0.13 14 1 0.21 -0.10 0.03 0.06 -0.04 0.02 -0.08 0.03 -0.02 15 1 -0.16 0.18 -0.18 -0.06 0.01 -0.08 0.08 -0.06 0.11 16 8 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.03 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 19 8 0.02 0.03 0.01 0.11 0.05 -0.06 0.21 0.02 -0.20 20 8 -0.03 -0.02 0.02 -0.11 -0.03 0.08 -0.19 -0.03 0.16 31 32 33 A A A Frequencies -- 1319.0443 1359.9746 1378.6171 Red. masses -- 1.1898 1.2615 1.2733 Frc consts -- 1.2197 1.3747 1.4259 IR Inten -- 1.1578 16.3598 1.8312 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.01 0.01 0.06 0.08 -0.04 0.20 0.08 2 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.01 -0.02 3 1 0.01 -0.05 -0.01 0.00 0.01 -0.02 -0.04 0.12 -0.03 4 1 0.00 0.04 0.02 -0.02 0.06 0.08 0.03 0.14 0.13 5 6 0.00 -0.01 -0.02 -0.02 -0.07 -0.01 -0.06 -0.10 -0.03 6 1 0.51 0.13 0.02 0.24 0.33 0.00 0.50 0.37 0.00 7 6 -0.07 0.04 0.00 0.02 0.04 0.01 0.00 0.00 -0.01 8 1 0.55 -0.22 0.00 0.07 0.01 -0.01 -0.41 0.18 -0.03 9 1 0.15 -0.09 0.00 -0.11 -0.06 0.03 0.21 -0.07 -0.02 10 6 -0.06 0.00 0.02 -0.04 -0.09 0.01 0.07 0.04 0.00 11 1 0.37 -0.36 0.00 0.22 0.82 -0.02 -0.38 -0.21 0.03 12 6 0.02 0.00 -0.05 0.02 0.02 0.04 -0.02 -0.01 0.00 13 1 -0.03 -0.02 0.10 -0.10 0.10 -0.05 0.02 -0.01 -0.04 14 1 -0.11 0.05 -0.04 -0.06 -0.06 0.04 0.08 0.06 -0.01 15 1 0.09 -0.10 0.09 -0.05 0.02 -0.12 -0.01 0.07 0.04 16 8 -0.02 0.00 0.03 -0.01 0.01 0.02 -0.02 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.01 0.08 0.03 0.00 0.00 0.00 0.02 0.14 0.05 19 8 -0.01 0.00 0.02 -0.02 -0.02 -0.02 0.01 0.01 0.01 20 8 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 34 35 36 A A A Frequencies -- 1383.8472 1404.0496 1417.0332 Red. masses -- 1.2450 1.2384 1.2939 Frc consts -- 1.4047 1.4384 1.5307 IR Inten -- 17.2899 41.3016 15.4528 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.08 0.13 0.06 -0.17 -0.10 -0.02 0.04 0.01 2 6 -0.01 0.00 -0.03 0.01 0.04 0.02 0.00 -0.01 0.00 3 1 0.06 0.06 -0.02 -0.06 -0.16 0.01 0.01 0.04 0.00 4 1 0.01 0.11 0.09 -0.09 -0.15 -0.08 0.02 0.03 0.01 5 6 0.03 -0.09 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 6 1 -0.35 0.42 -0.03 0.25 -0.10 0.02 -0.04 -0.01 0.00 7 6 0.03 0.01 0.03 -0.06 0.02 -0.02 0.01 -0.01 0.00 8 1 -0.19 0.11 -0.06 0.15 -0.08 0.05 -0.02 0.00 0.01 9 1 0.02 -0.05 0.04 0.15 -0.07 -0.02 -0.03 0.01 0.01 10 6 -0.06 0.04 0.01 0.07 -0.03 -0.01 -0.04 0.03 -0.01 11 1 0.34 -0.22 -0.01 -0.32 0.09 0.01 0.09 -0.13 -0.01 12 6 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.09 -0.12 0.03 13 1 0.01 -0.05 0.12 -0.02 0.05 -0.13 -0.48 0.24 -0.22 14 1 -0.02 -0.04 -0.03 0.02 0.09 0.02 -0.29 0.46 0.04 15 1 0.07 -0.05 0.10 -0.05 0.06 -0.06 -0.07 0.50 -0.21 16 8 0.03 0.01 0.02 0.04 0.01 0.04 0.00 0.00 0.00 17 8 -0.01 0.03 -0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 18 1 -0.09 -0.57 -0.19 -0.11 -0.72 -0.24 0.00 0.01 0.00 19 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1425.9785 1427.9114 1474.3462 Red. masses -- 1.3932 1.4648 1.0846 Frc consts -- 1.6692 1.7597 1.3891 IR Inten -- 17.4755 22.2538 4.3071 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.37 -0.25 -0.13 0.31 0.07 -0.04 0.09 0.06 2 6 0.03 0.10 0.03 0.01 -0.10 -0.02 -0.01 -0.01 0.00 3 1 -0.21 -0.37 0.02 -0.06 0.35 -0.04 0.16 -0.04 0.02 4 1 -0.22 -0.31 -0.12 0.12 0.19 0.19 0.08 0.00 -0.14 5 6 -0.05 -0.02 -0.01 -0.08 0.10 0.01 0.00 0.01 0.00 6 1 0.32 0.00 0.02 0.43 -0.37 0.07 0.00 -0.02 0.00 7 6 0.11 -0.03 -0.01 0.08 -0.05 -0.02 0.03 0.04 -0.06 8 1 -0.33 0.14 0.03 -0.07 0.01 0.02 -0.05 -0.01 0.67 9 1 -0.31 0.09 0.01 -0.33 0.20 -0.03 -0.26 -0.60 0.10 10 6 -0.06 0.04 0.00 -0.04 0.01 0.00 -0.01 0.01 0.00 11 1 0.22 -0.10 -0.02 0.13 -0.01 -0.02 0.00 -0.03 0.00 12 6 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 13 1 -0.02 -0.03 0.10 0.04 -0.03 0.07 0.01 0.02 -0.10 14 1 -0.02 -0.06 -0.01 -0.03 -0.09 0.00 0.12 0.08 -0.01 15 1 0.03 0.01 0.04 0.00 -0.05 -0.01 0.04 -0.05 0.09 16 8 -0.01 0.00 0.01 0.03 0.00 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.03 0.01 -0.05 -0.31 -0.11 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.6308 1494.5835 1506.0856 Red. masses -- 1.0470 1.0532 1.0487 Frc consts -- 1.3762 1.3862 1.4015 IR Inten -- 2.7542 6.9388 8.3705 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.26 0.51 0.09 -0.07 0.31 0.02 -0.08 -0.09 2 6 -0.01 0.01 -0.04 -0.01 0.01 -0.02 0.01 -0.01 0.00 3 1 0.25 0.32 0.00 0.26 0.10 0.02 -0.21 0.10 -0.04 4 1 -0.37 -0.29 0.15 -0.13 -0.16 -0.04 -0.07 0.05 0.19 5 6 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.02 0.00 0.00 6 1 0.05 -0.07 -0.02 0.03 -0.04 -0.01 -0.03 -0.02 0.00 7 6 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 -0.02 0.01 -0.05 0.00 -0.01 0.09 0.07 -0.03 -0.01 9 1 0.01 0.04 -0.01 -0.01 -0.08 0.02 -0.03 0.01 0.00 10 6 -0.02 0.00 0.01 0.04 0.00 -0.02 0.00 -0.03 -0.01 11 1 0.05 -0.01 0.01 -0.11 -0.01 -0.01 -0.01 0.08 -0.02 12 6 -0.01 -0.01 0.01 0.02 0.01 -0.03 -0.03 -0.02 -0.03 13 1 0.09 0.03 -0.27 -0.21 -0.06 0.54 -0.37 0.12 0.07 14 1 0.14 0.23 -0.01 -0.22 -0.46 0.01 0.52 -0.05 -0.06 15 1 0.03 -0.16 0.07 -0.04 0.36 -0.08 0.21 0.30 0.55 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 0.01 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 43 44 45 A A A Frequencies -- 1509.2081 3015.2592 3059.3106 Red. masses -- 1.0653 1.0840 1.0377 Frc consts -- 1.4296 5.8065 5.7224 IR Inten -- 3.2752 28.6716 6.2912 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.26 0.17 0.02 0.00 0.00 0.01 0.00 0.00 2 6 -0.04 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.50 -0.29 0.09 0.01 0.00 -0.06 0.00 0.00 0.02 4 1 0.23 -0.09 -0.51 -0.03 0.02 -0.02 -0.01 0.00 0.00 5 6 -0.04 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.00 6 1 0.10 0.01 0.02 -0.08 0.03 0.98 0.00 0.00 -0.03 7 6 0.02 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 0.02 8 1 -0.02 0.02 -0.21 0.00 0.00 0.00 0.05 0.13 0.02 9 1 0.00 0.21 -0.03 -0.01 -0.02 -0.10 -0.02 -0.05 -0.24 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.04 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.03 12 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.04 -0.02 13 1 -0.10 0.05 -0.06 0.00 0.00 0.00 -0.22 -0.47 -0.15 14 1 0.22 0.05 -0.02 0.00 0.00 0.00 0.04 0.02 0.63 15 1 0.08 0.05 0.21 0.00 0.00 0.00 0.44 0.04 -0.20 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 -0.01 0.01 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 -- 3062.8723 3064.1205 3082.5404 Red. masses -- 1.0563 1.0442 1.0838 Frc consts -- 5.8383 5.7764 6.0675 IR Inten -- 14.5809 12.8861 16.4869 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.08 0.05 0.35 0.13 -0.09 0.01 0.00 0.00 2 6 0.00 0.02 0.02 0.00 -0.04 -0.02 0.00 0.00 0.00 3 1 0.05 -0.01 -0.37 -0.07 0.02 0.57 0.00 0.00 -0.01 4 1 0.20 -0.17 0.13 -0.34 0.28 -0.22 -0.01 0.01 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.04 7 6 0.01 0.01 -0.05 0.00 0.01 -0.03 0.00 0.01 -0.01 8 1 -0.13 -0.30 -0.04 -0.08 -0.19 -0.03 -0.07 -0.18 -0.02 9 1 0.06 0.14 0.68 0.04 0.08 0.42 0.01 0.04 0.18 10 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 -0.08 11 1 -0.02 0.00 -0.21 -0.01 0.00 -0.14 0.06 0.01 0.94 12 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 13 1 -0.05 -0.11 -0.04 -0.03 -0.06 -0.02 -0.05 -0.09 -0.03 14 1 0.01 0.00 0.18 0.01 0.00 0.10 0.00 0.00 -0.08 15 1 0.11 0.01 -0.05 0.06 0.00 -0.03 0.08 0.01 -0.03 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 -- 3125.7422 3139.4067 3140.0886 Red. masses -- 1.0990 1.1024 1.1020 Frc consts -- 6.3262 6.4018 6.4022 IR Inten -- 3.3635 10.4121 30.7087 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 -0.14 -0.05 0.02 -0.08 -0.03 0.01 2 6 0.00 0.00 0.01 -0.02 0.03 -0.07 -0.01 0.02 -0.04 3 1 0.01 0.00 -0.04 -0.08 0.03 0.59 -0.05 0.02 0.34 4 1 -0.03 0.02 -0.02 0.42 -0.35 0.26 0.24 -0.20 0.15 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.05 7 6 -0.03 -0.07 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.01 8 1 0.34 0.79 0.08 -0.03 -0.06 0.00 0.08 0.18 0.02 9 1 0.03 0.07 0.41 0.00 -0.01 -0.02 0.01 0.02 0.11 10 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.06 -0.01 0.00 -0.07 0.01 0.00 0.14 12 6 0.01 0.01 0.02 0.01 0.02 0.04 -0.01 -0.04 -0.06 13 1 -0.07 -0.15 -0.05 -0.14 -0.30 -0.09 0.24 0.51 0.15 14 1 -0.01 0.00 -0.16 -0.02 0.00 -0.34 0.04 0.00 0.57 15 1 -0.01 0.00 0.01 0.06 0.01 -0.02 -0.10 -0.01 0.03 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 -- 3151.5832 3161.3373 3833.9276 Red. masses -- 1.1029 1.1014 1.0685 Frc consts -- 6.4539 6.4852 9.2533 IR Inten -- 8.7286 7.0441 42.1893 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.80 0.31 -0.19 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.09 -0.01 0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 -0.01 -0.21 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.28 -0.25 0.19 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 0.00 0.00 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.08 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.16 0.37 0.13 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.01 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.78 0.05 -0.34 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 0.04 -0.02 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.64 0.29 -0.71 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 -- 673.474962049.679962531.17785 X 0.99902 -0.04329 0.00888 Y 0.04327 0.99906 0.00246 Z -0.00897 -0.00207 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12861 0.04226 0.03422 Rotational constants (GHZ): 2.67975 0.88050 0.71300 Zero-point vibrational energy 435342.1 (Joules/Mol) 104.04926 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.75 113.79 144.89 223.61 272.75 (Kelvin) 295.66 321.03 344.63 373.02 431.30 469.64 588.42 633.08 698.86 754.23 863.53 1159.86 1257.83 1297.88 1324.13 1384.11 1466.08 1488.62 1535.01 1635.52 1647.03 1711.01 1716.76 1822.72 1844.91 1897.81 1956.70 1983.52 1991.04 2020.11 2038.79 2051.66 2054.44 2121.25 2149.00 2150.37 2166.92 2171.41 4338.28 4401.66 4406.78 4408.58 4435.08 4497.24 4516.90 4517.88 4534.42 4548.45 5516.16 Zero-point correction= 0.165813 (Hartree/Particle) Thermal correction to Energy= 0.176874 Thermal correction to Enthalpy= 0.177818 Thermal correction to Gibbs Free Energy= 0.127513 Sum of electronic and zero-point Energies= -497.699454 Sum of electronic and thermal Energies= -497.688393 Sum of electronic and thermal Enthalpies= -497.687449 Sum of electronic and thermal Free Energies= -497.737754 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.990 38.493 105.877 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.637 Vibrational 109.213 32.531 34.248 Vibration 1 0.593 1.986 6.934 Vibration 2 0.600 1.963 3.913 Vibration 3 0.604 1.949 3.441 Vibration 4 0.620 1.897 2.605 Vibration 5 0.633 1.854 2.232 Vibration 6 0.640 1.832 2.083 Vibration 7 0.649 1.806 1.934 Vibration 8 0.657 1.780 1.806 Vibration 9 0.668 1.747 1.667 Vibration 10 0.692 1.674 1.418 Vibration 11 0.710 1.623 1.278 Vibration 12 0.773 1.451 0.930 Vibration 13 0.800 1.383 0.827 Vibration 14 0.842 1.282 0.695 Vibration 15 0.879 1.196 0.600 Vibration 16 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.223016D-58 -58.651663 -135.050446 Total V=0 0.413889D+18 17.616883 40.564373 Vib (Bot) 0.270098D-72 -72.568478 -167.095095 Vib (Bot) 1 0.120441D+02 1.080773 2.488571 Vib (Bot) 2 0.260433D+01 0.415696 0.957175 Vib (Bot) 3 0.203768D+01 0.309136 0.711812 Vib (Bot) 4 0.130260D+01 0.114813 0.264366 Vib (Bot) 5 0.105590D+01 0.023624 0.054397 Vib (Bot) 6 0.968275D+00 -0.014001 -0.032239 Vib (Bot) 7 0.885352D+00 -0.052884 -0.121770 Vib (Bot) 8 0.818770D+00 -0.086838 -0.199952 Vib (Bot) 9 0.749449D+00 -0.125258 -0.288416 Vib (Bot) 10 0.634492D+00 -0.197574 -0.454931 Vib (Bot) 11 0.573674D+00 -0.241335 -0.555694 Vib (Bot) 12 0.432935D+00 -0.363577 -0.837167 Vib (Bot) 13 0.392875D+00 -0.405746 -0.934264 Vib (Bot) 14 0.342623D+00 -0.465184 -1.071125 Vib (Bot) 15 0.306719D+00 -0.513259 -1.181822 Vib (Bot) 16 0.248745D+00 -0.604246 -1.391327 Vib (V=0) 0.501267D+04 3.700069 8.519723 Vib (V=0) 1 0.125544D+02 1.098797 2.530073 Vib (V=0) 2 0.315189D+01 0.498571 1.148003 Vib (V=0) 3 0.259813D+01 0.414660 0.954791 Vib (V=0) 4 0.189527D+01 0.277671 0.639361 Vib (V=0) 5 0.166830D+01 0.222275 0.511807 Vib (V=0) 6 0.158975D+01 0.201329 0.463577 Vib (V=0) 7 0.151678D+01 0.180924 0.416592 Vib (V=0) 8 0.145937D+01 0.164164 0.378003 Vib (V=0) 9 0.140093D+01 0.146416 0.337136 Vib (V=0) 10 0.130782D+01 0.116549 0.268365 Vib (V=0) 11 0.126099D+01 0.100711 0.231895 Vib (V=0) 12 0.116139D+01 0.064977 0.149615 Vib (V=0) 13 0.113589D+01 0.055335 0.127413 Vib (V=0) 14 0.110613D+01 0.043805 0.100865 Vib (V=0) 15 0.108658D+01 0.036062 0.083036 Vib (V=0) 16 0.105846D+01 0.024673 0.056812 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.669132D+06 5.825511 13.413736 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000927 -0.000002372 0.000000737 2 6 0.000001104 -0.000000342 -0.000000159 3 1 0.000001105 -0.000000794 -0.000000261 4 1 -0.000000724 0.000002129 0.000000181 5 6 0.000020304 -0.000009643 0.000000807 6 1 -0.000003106 0.000002564 0.000003154 7 6 -0.000009194 -0.000003112 -0.000000739 8 1 0.000001844 0.000000678 -0.000002191 9 1 -0.000000743 0.000000359 -0.000000352 10 6 0.000015608 -0.000017873 0.000000633 11 1 -0.000003081 0.000002405 -0.000001290 12 6 -0.000000002 0.000003338 0.000001818 13 1 0.000001374 -0.000001097 -0.000000811 14 1 0.000000574 -0.000000161 -0.000000966 15 1 -0.000000064 -0.000000405 -0.000000381 16 8 -0.000007671 0.000002414 0.000006536 17 8 -0.000005505 0.000005022 -0.000005810 18 1 0.000001124 0.000005908 0.000001888 19 8 -0.000007954 0.000008661 -0.000004364 20 8 -0.000004067 0.000002319 0.000001570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020304 RMS 0.000005276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016187 RMS 0.000003378 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 --- 0.00042 0.00195 0.00260 0.00346 0.00433 Eigenvalues --- 0.00588 0.01344 0.03422 0.03687 0.03825 Eigenvalues --- 0.04206 0.04425 0.04436 0.04507 0.04581 Eigenvalues --- 0.05366 0.05547 0.06732 0.07153 0.07611 Eigenvalues --- 0.11050 0.12476 0.12505 0.13269 0.13658 Eigenvalues --- 0.14231 0.14745 0.17398 0.17984 0.18294 Eigenvalues --- 0.19025 0.20077 0.21985 0.24608 0.26917 Eigenvalues --- 0.28706 0.30326 0.31118 0.32119 0.32413 Eigenvalues --- 0.33565 0.33778 0.34149 0.34194 0.34259 Eigenvalues --- 0.34475 0.34600 0.34889 0.35009 0.35177 Eigenvalues --- 0.36105 0.44191 0.52703 0.53683 Angle between quadratic step and forces= 80.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032679 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05461 0.00000 0.00000 0.00000 0.00000 2.05461 R2 2.06005 0.00000 0.00000 0.00000 0.00000 2.06006 R3 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R4 2.86529 0.00000 0.00000 0.00001 0.00001 2.86530 R5 2.07178 0.00000 0.00000 0.00001 0.00001 2.07179 R6 2.88771 0.00001 0.00000 0.00004 0.00004 2.88776 R7 2.69499 -0.00001 0.00000 -0.00007 -0.00007 2.69492 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R9 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R10 2.86445 0.00000 0.00000 -0.00002 -0.00002 2.86443 R11 2.06217 0.00000 0.00000 -0.00001 -0.00001 2.06216 R12 2.86144 0.00000 0.00000 -0.00002 -0.00002 2.86142 R13 2.76376 0.00002 0.00000 0.00009 0.00009 2.76385 R14 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R15 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 R16 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R17 2.69317 -0.00001 0.00000 -0.00002 -0.00002 2.69315 R18 1.81826 0.00000 0.00000 0.00001 0.00001 1.81827 R19 2.45622 0.00000 0.00000 0.00000 0.00000 2.45623 A1 1.88981 0.00000 0.00000 0.00002 0.00002 1.88983 A2 1.90242 0.00000 0.00000 0.00001 0.00001 1.90243 A3 1.92128 0.00000 0.00000 -0.00003 -0.00003 1.92125 A4 1.89768 0.00000 0.00000 -0.00001 -0.00001 1.89767 A5 1.92369 0.00000 0.00000 -0.00003 -0.00003 1.92365 A6 1.92829 0.00000 0.00000 0.00004 0.00004 1.92832 A7 1.91955 0.00000 0.00000 -0.00001 -0.00001 1.91954 A8 1.99909 0.00000 0.00000 -0.00006 -0.00006 1.99902 A9 1.82023 0.00000 0.00000 -0.00002 -0.00002 1.82022 A10 1.90857 0.00000 0.00000 -0.00001 -0.00001 1.90856 A11 1.88639 0.00000 0.00000 0.00004 0.00004 1.88643 A12 1.92569 0.00001 0.00000 0.00006 0.00006 1.92575 A13 1.87833 0.00000 0.00000 0.00002 0.00002 1.87834 A14 1.91944 0.00000 0.00000 0.00001 0.00001 1.91945 A15 2.01380 0.00000 0.00000 -0.00003 -0.00003 2.01377 A16 1.86991 0.00000 0.00000 -0.00001 -0.00001 1.86991 A17 1.86162 0.00000 0.00000 0.00003 0.00003 1.86165 A18 1.91429 0.00000 0.00000 -0.00001 -0.00001 1.91428 A19 1.93853 0.00000 0.00000 0.00003 0.00003 1.93856 A20 1.97805 0.00000 0.00000 0.00004 0.00004 1.97809 A21 1.87097 0.00000 0.00000 0.00000 0.00000 1.87097 A22 1.93031 0.00000 0.00000 0.00002 0.00002 1.93033 A23 1.84157 0.00000 0.00000 -0.00005 -0.00005 1.84153 A24 1.89784 0.00000 0.00000 -0.00005 -0.00005 1.89779 A25 1.91440 0.00000 0.00000 0.00001 0.00001 1.91441 A26 1.93044 0.00000 0.00000 -0.00001 -0.00001 1.93044 A27 1.92437 0.00000 0.00000 0.00000 0.00000 1.92437 A28 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A29 1.89575 0.00000 0.00000 0.00001 0.00001 1.89576 A30 1.90360 0.00000 0.00000 0.00000 0.00000 1.90359 A31 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A32 1.76552 -0.00001 0.00000 -0.00002 -0.00002 1.76550 A33 1.95677 0.00001 0.00000 0.00001 0.00001 1.95677 D1 -1.10274 0.00000 0.00000 -0.00026 -0.00026 -1.10300 D2 1.05478 0.00000 0.00000 -0.00032 -0.00032 1.05445 D3 -3.12185 0.00000 0.00000 -0.00029 -0.00029 -3.12214 D4 3.09698 0.00000 0.00000 -0.00025 -0.00025 3.09673 D5 -1.02868 0.00000 0.00000 -0.00031 -0.00031 -1.02899 D6 1.07787 0.00000 0.00000 -0.00028 -0.00028 1.07759 D7 0.99929 0.00000 0.00000 -0.00024 -0.00024 0.99905 D8 -3.12637 0.00000 0.00000 -0.00031 -0.00031 -3.12668 D9 -1.01982 0.00000 0.00000 -0.00027 -0.00027 -1.02009 D10 2.75682 0.00000 0.00000 -0.00039 -0.00039 2.75643 D11 0.72550 0.00000 0.00000 -0.00040 -0.00040 0.72510 D12 -1.45070 0.00000 0.00000 -0.00036 -0.00036 -1.45106 D13 -1.36297 0.00000 0.00000 -0.00046 -0.00046 -1.36343 D14 2.88889 0.00000 0.00000 -0.00046 -0.00046 2.88843 D15 0.71269 0.00000 0.00000 -0.00043 -0.00043 0.71226 D16 0.70962 0.00000 0.00000 -0.00037 -0.00037 0.70924 D17 -1.32171 0.00000 0.00000 -0.00038 -0.00038 -1.32209 D18 2.78528 0.00000 0.00000 -0.00035 -0.00035 2.78493 D19 2.98186 0.00000 0.00000 0.00000 0.00000 2.98186 D20 0.93965 0.00000 0.00000 0.00000 0.00000 0.93966 D21 -1.14641 0.00000 0.00000 -0.00005 -0.00005 -1.14646 D22 -0.78216 0.00000 0.00000 0.00000 0.00000 -0.78216 D23 -2.96775 0.00000 0.00000 -0.00008 -0.00008 -2.96783 D24 1.22132 0.00000 0.00000 -0.00004 -0.00004 1.22128 D25 1.30273 0.00000 0.00000 0.00002 0.00002 1.30275 D26 -0.88287 0.00000 0.00000 -0.00006 -0.00006 -0.88293 D27 -2.97698 0.00000 0.00000 -0.00002 -0.00002 -2.97700 D28 -2.96103 0.00000 0.00000 0.00002 0.00002 -2.96101 D29 1.13656 0.00000 0.00000 -0.00006 -0.00006 1.13650 D30 -0.95755 0.00000 0.00000 -0.00002 -0.00002 -0.95757 D31 1.13318 0.00000 0.00000 -0.00008 -0.00008 1.13311 D32 -0.95617 0.00000 0.00000 -0.00007 -0.00007 -0.95624 D33 -3.06309 0.00000 0.00000 -0.00006 -0.00006 -3.06315 D34 -1.05682 0.00000 0.00000 -0.00016 -0.00016 -1.05698 D35 3.13701 0.00000 0.00000 -0.00016 -0.00016 3.13685 D36 1.03009 0.00000 0.00000 -0.00015 -0.00015 1.02994 D37 -3.07126 0.00000 0.00000 -0.00009 -0.00009 -3.07135 D38 1.12257 0.00000 0.00000 -0.00008 -0.00008 1.12248 D39 -0.98436 0.00000 0.00000 -0.00007 -0.00007 -0.98443 D40 -2.83936 0.00000 0.00000 0.00016 0.00016 -2.83920 D41 -0.77192 0.00000 0.00000 0.00017 0.00017 -0.77174 D42 1.29922 0.00000 0.00000 0.00015 0.00015 1.29937 D43 -1.89834 0.00000 0.00000 0.00014 0.00014 -1.89820 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001288 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-4.317162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5162 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0963 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5281 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4261 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0927 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5158 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0913 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5142 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4625 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0894 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0901 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4252 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2782 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0004 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.081 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.729 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.2191 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4827 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9823 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.5393 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.2916 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.3529 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0824 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.3338 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.6201 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.9759 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.3824 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1382 -DE/DX = 0.0 ! ! A17 A(8,7,10) 106.6628 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.6809 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0693 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.334 -DE/DX = 0.0 ! ! A21 A(7,10,19) 107.1988 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5987 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.5144 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.738 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.6872 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.6062 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2584 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5563 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.6184 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.068 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5229 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.1567 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1144 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.1826 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 60.4344 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.8689 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.4437 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.9393 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.7574 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.2551 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.128 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.4312 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 157.9544 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 41.568 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -83.1189 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -78.0924 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 165.5212 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 40.8343 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 40.658 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -75.7284 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 159.5847 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 170.8479 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 53.8382 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.6845 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -44.8143 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -170.0398 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 69.9766 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 74.641 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -50.5845 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -170.5682 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -169.6544 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 65.1201 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -54.8635 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 64.9267 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -54.7845 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -175.5023 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -60.5513 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 179.7375 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 59.0197 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -175.9704 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 64.3184 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -56.3994 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -162.6833 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -44.2276 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 74.4398 -DE/DX = 0.0 ! ! 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 2 days 11 hours 5 minutes 32.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 21:03:31 2017.