Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224582/Gau-105278.inp" -scrdir="/scratch/7224582/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 105288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r030.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 -0.37698 1.54121 1.63964 6 -1.2794 1.08472 1.22048 1 -1.6457 0.32665 1.92115 1 -2.03636 1.87135 1.1257 6 -0.98314 0.47804 -0.14934 1 -0.59484 1.25593 -0.81853 6 -0.01861 -0.719 -0.13409 1 0.0133 -1.1467 -1.14397 1 -0.4275 -1.49226 0.52796 6 1.41151 -0.42659 0.32206 1 1.43817 0.09228 1.284 6 2.30071 -1.66304 0.33931 1 2.33209 -2.1375 -0.64761 1 1.90668 -2.39111 1.05674 1 3.32222 -1.40366 0.63499 8 -2.18612 0.11829 -0.85452 8 -2.84987 -0.9589 -0.11735 1 -3.70178 -0.52909 0.07548 8 2.04708 0.5041 -0.6372 8 1.88696 1.77252 -0.29668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 estimate D2E/DX2 ! ! R2 R(2,3) 1.0953 estimate D2E/DX2 ! ! R3 R(2,4) 1.0958 estimate D2E/DX2 ! ! R4 R(2,5) 1.5272 estimate D2E/DX2 ! ! R5 R(5,6) 1.0971 estimate D2E/DX2 ! ! R6 R(5,7) 1.5374 estimate D2E/DX2 ! ! R7 R(5,16) 1.4401 estimate D2E/DX2 ! ! R8 R(7,8) 1.0972 estimate D2E/DX2 ! ! R9 R(7,9) 1.097 estimate D2E/DX2 ! ! R10 R(7,10) 1.5293 estimate D2E/DX2 ! ! R11 R(10,11) 1.0933 estimate D2E/DX2 ! ! R12 R(10,12) 1.5231 estimate D2E/DX2 ! ! R13 R(10,19) 1.48 estimate D2E/DX2 ! ! R14 R(12,13) 1.0955 estimate D2E/DX2 ! ! R15 R(12,14) 1.0955 estimate D2E/DX2 ! ! R16 R(12,15) 1.0946 estimate D2E/DX2 ! ! R17 R(16,17) 1.4643 estimate D2E/DX2 ! ! R18 R(17,18) 0.9735 estimate D2E/DX2 ! ! R19 R(19,20) 1.3231 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6223 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.6511 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4368 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7321 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.3279 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.9747 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5176 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.9691 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.1115 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.6373 estimate D2E/DX2 ! ! A11 A(6,5,16) 100.0264 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.5388 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.2185 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.7225 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.1542 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.9498 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.7762 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.6577 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.0852 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.2104 estimate D2E/DX2 ! ! A21 A(7,10,19) 109.1779 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.1663 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.1513 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.4937 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.9847 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.6921 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.8254 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.2073 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.6172 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.4361 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.4149 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.8811 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.5875 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -57.8096 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 66.1336 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -167.8934 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.5615 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -54.6184 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 71.3546 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 60.8587 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -175.1981 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -49.2251 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 172.706 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 56.8813 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -64.6686 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -63.4142 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -179.2388 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 59.2112 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 45.4167 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -70.408 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 168.0421 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -65.3828 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 178.638 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 63.4954 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 52.0737 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 178.799 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -64.0151 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 174.4059 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -58.8687 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 58.3172 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -70.0399 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 56.6854 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 173.8714 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 57.1191 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -62.3999 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 177.8972 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -175.6715 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 64.8095 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -54.8934 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -62.2071 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 178.2739 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 58.571 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 91.3615 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -29.0756 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -146.6725 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 120.1537 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 -0.376975 1.541213 1.639643 2 6 0 -1.279404 1.084724 1.220479 3 1 0 -1.645699 0.326651 1.921146 4 1 0 -2.036359 1.871345 1.125700 5 6 0 -0.983141 0.478041 -0.149343 6 1 0 -0.594835 1.255926 -0.818532 7 6 0 -0.018609 -0.718995 -0.134085 8 1 0 0.013299 -1.146704 -1.143965 9 1 0 -0.427504 -1.492262 0.527956 10 6 0 1.411506 -0.426591 0.322059 11 1 0 1.438171 0.092278 1.284003 12 6 0 2.300709 -1.663040 0.339308 13 1 0 2.332094 -2.137499 -0.647608 14 1 0 1.906677 -2.391114 1.056743 15 1 0 3.322218 -1.403663 0.634991 16 8 0 -2.186123 0.118287 -0.854520 17 8 0 -2.849866 -0.958896 -0.117351 18 1 0 -3.701784 -0.529090 0.075481 19 8 0 2.047076 0.504101 -0.637204 20 8 0 1.886955 1.772519 -0.296683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094741 0.000000 3 H 1.778782 1.095345 0.000000 4 H 1.768242 1.095781 1.780851 0.000000 5 C 2.167543 1.527170 2.179180 2.162475 0.000000 6 H 2.484246 2.157663 3.077938 2.497353 1.097133 7 C 2.895354 2.584154 2.822193 3.516850 1.537352 8 H 3.889175 3.498707 3.783907 4.296638 2.149875 9 H 3.231156 2.801103 2.594884 3.776184 2.156284 10 C 2.967650 3.214378 3.531424 4.220678 2.602866 11 H 2.349606 2.893821 3.157711 3.906725 2.840078 12 C 4.373568 4.598247 4.694168 5.649818 3.950529 13 H 5.109158 5.188004 5.337918 6.188605 4.252070 14 H 4.584543 4.717984 4.555526 5.806965 4.247086 15 H 4.833803 5.264009 5.415568 6.299271 4.763623 16 O 3.393904 2.462064 2.835453 2.648946 1.440091 17 O 3.931000 2.903881 2.694090 3.196441 2.355944 18 H 4.217477 3.127833 2.892448 3.104624 2.907899 19 O 3.483627 3.854034 4.495913 4.653131 3.069349 20 O 2.988016 3.577803 4.414628 4.174366 3.151957 6 7 8 9 10 6 H 0.000000 7 C 2.168137 0.000000 8 H 2.499673 1.097183 0.000000 9 H 3.064893 1.097012 1.763246 0.000000 10 C 2.856084 1.529312 2.150063 2.135417 0.000000 11 H 3.147673 2.188914 3.075771 2.561858 1.093285 12 C 4.271432 2.548442 2.774697 2.740055 1.523084 13 H 4.484580 2.793146 2.569991 3.068169 2.171392 14 H 4.803657 2.814388 3.158568 2.556551 2.155065 15 H 4.952721 3.495908 3.765589 3.752295 2.168736 16 O 1.956455 2.432732 2.553711 2.756420 3.824155 17 O 3.237631 2.841452 3.047445 2.562955 4.316911 18 H 3.693057 3.694017 3.958578 3.442868 5.120258 19 O 2.752783 2.452784 2.667998 3.386238 1.479974 20 O 2.588141 3.140900 3.570761 4.086018 2.333448 11 12 13 14 15 11 H 0.000000 12 C 2.171995 0.000000 13 H 3.082552 1.095491 0.000000 14 H 2.537396 1.095475 1.774856 0.000000 15 H 2.491724 1.094617 1.778741 1.776708 0.000000 16 O 4.208261 4.972928 5.054272 5.167304 5.905658 17 O 4.632064 5.218504 5.340692 5.104356 6.233655 18 H 5.316555 6.114358 6.286296 5.990396 7.100319 19 O 2.057037 2.390482 2.656952 3.357296 2.623744 20 O 2.350146 3.518344 3.950891 4.378126 3.607787 16 17 18 19 20 16 O 0.000000 17 O 1.464342 0.000000 18 H 1.892413 0.973489 0.000000 19 O 4.256296 5.137183 5.884284 0.000000 20 O 4.431437 5.470856 6.055569 1.323056 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 0.376975 -1.541213 1.639643 2 6 0 1.279404 -1.084724 1.220479 3 1 0 1.645699 -0.326651 1.921146 4 1 0 2.036359 -1.871345 1.125700 5 6 0 0.983141 -0.478041 -0.149343 6 1 0 0.594835 -1.255926 -0.818532 7 6 0 0.018609 0.718995 -0.134085 8 1 0 -0.013299 1.146704 -1.143965 9 1 0 0.427504 1.492262 0.527956 10 6 0 -1.411506 0.426591 0.322059 11 1 0 -1.438171 -0.092278 1.284003 12 6 0 -2.300709 1.663040 0.339308 13 1 0 -2.332094 2.137499 -0.647608 14 1 0 -1.906677 2.391114 1.056743 15 1 0 -3.322218 1.403663 0.634991 16 8 0 2.186123 -0.118287 -0.854520 17 8 0 2.849866 0.958896 -0.117351 18 1 0 3.701784 0.529090 0.075481 19 8 0 -2.047076 -0.504101 -0.637204 20 8 0 -1.886955 -1.772519 -0.296683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4687635 0.9227577 0.7844602 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 492.8205030099 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 = 492.8082599126 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-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) = -497.862822739 A.U. after 19 cycles NFock= 19 Conv=0.66D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37282 -19.32604 -19.31560 -19.31284 -10.36619 Alpha occ. eigenvalues -- -10.35199 -10.30058 -10.29878 -10.28383 -1.29281 Alpha occ. eigenvalues -- -1.21953 -1.02298 -0.99322 -0.88900 -0.84869 Alpha occ. eigenvalues -- -0.80220 -0.72063 -0.68937 -0.62661 -0.61553 Alpha occ. eigenvalues -- -0.60030 -0.57050 -0.56198 -0.55465 -0.53476 Alpha occ. eigenvalues -- -0.50991 -0.50111 -0.49255 -0.47709 -0.47224 Alpha occ. eigenvalues -- -0.45689 -0.43978 -0.43208 -0.39766 -0.37131 Alpha occ. eigenvalues -- -0.36807 -0.35484 Alpha virt. eigenvalues -- 0.02720 0.03236 0.03915 0.04333 0.05142 Alpha virt. eigenvalues -- 0.05627 0.05676 0.06537 0.07000 0.07772 Alpha virt. eigenvalues -- 0.08161 0.08762 0.10489 0.10615 0.11238 Alpha virt. eigenvalues -- 0.11515 0.11862 0.12502 0.12750 0.13201 Alpha virt. eigenvalues -- 0.13651 0.13856 0.14324 0.14579 0.15048 Alpha virt. eigenvalues -- 0.15176 0.15953 0.16109 0.16420 0.17243 Alpha virt. eigenvalues -- 0.18026 0.18502 0.19618 0.19917 0.20279 Alpha virt. eigenvalues -- 0.20543 0.21589 0.22188 0.22629 0.23195 Alpha virt. eigenvalues -- 0.23834 0.24119 0.24924 0.25452 0.25771 Alpha virt. eigenvalues -- 0.25970 0.26247 0.26495 0.27437 0.28175 Alpha virt. eigenvalues -- 0.28480 0.28655 0.29140 0.29653 0.30275 Alpha virt. eigenvalues -- 0.30894 0.31063 0.31648 0.32048 0.32062 Alpha virt. eigenvalues -- 0.32888 0.33515 0.34089 0.34603 0.35223 Alpha virt. eigenvalues -- 0.35437 0.36351 0.36890 0.37773 0.38428 Alpha virt. eigenvalues -- 0.38511 0.38865 0.39246 0.39607 0.39794 Alpha virt. eigenvalues -- 0.40678 0.41041 0.41202 0.42015 0.42342 Alpha virt. eigenvalues -- 0.42578 0.43222 0.43481 0.44299 0.44652 Alpha virt. eigenvalues -- 0.44895 0.45053 0.45718 0.46048 0.46653 Alpha virt. eigenvalues -- 0.47104 0.48019 0.48414 0.48763 0.49410 Alpha virt. eigenvalues -- 0.50360 0.50778 0.51321 0.52124 0.52804 Alpha virt. eigenvalues -- 0.53383 0.53628 0.54550 0.54724 0.55369 Alpha virt. eigenvalues -- 0.56589 0.56774 0.57522 0.58043 0.58564 Alpha virt. eigenvalues -- 0.58868 0.59977 0.60205 0.60465 0.61005 Alpha virt. eigenvalues -- 0.62042 0.62619 0.63046 0.64610 0.65212 Alpha virt. eigenvalues -- 0.65852 0.66734 0.67516 0.68517 0.69237 Alpha virt. eigenvalues -- 0.70400 0.70782 0.71320 0.72090 0.73003 Alpha virt. eigenvalues -- 0.73843 0.74606 0.75133 0.76199 0.76611 Alpha virt. eigenvalues -- 0.77649 0.77756 0.79045 0.79367 0.79969 Alpha virt. eigenvalues -- 0.80170 0.80627 0.81315 0.81527 0.82021 Alpha virt. eigenvalues -- 0.82805 0.83503 0.83878 0.84830 0.85716 Alpha virt. eigenvalues -- 0.86327 0.87107 0.87258 0.87778 0.88866 Alpha virt. eigenvalues -- 0.89247 0.89538 0.90474 0.90975 0.91678 Alpha virt. eigenvalues -- 0.92046 0.92630 0.93348 0.93828 0.94503 Alpha virt. eigenvalues -- 0.95545 0.95834 0.96499 0.97158 0.97828 Alpha virt. eigenvalues -- 0.98917 0.99230 0.99913 1.00421 1.00732 Alpha virt. eigenvalues -- 1.01267 1.02478 1.03139 1.03846 1.04191 Alpha virt. eigenvalues -- 1.04721 1.05607 1.06276 1.06859 1.07582 Alpha virt. eigenvalues -- 1.08173 1.08973 1.09036 1.10102 1.10621 Alpha virt. eigenvalues -- 1.11601 1.11985 1.12713 1.13050 1.13627 Alpha virt. eigenvalues -- 1.15291 1.16131 1.16538 1.17153 1.17474 Alpha virt. eigenvalues -- 1.17750 1.18812 1.19758 1.20925 1.21086 Alpha virt. eigenvalues -- 1.21965 1.22541 1.23398 1.24748 1.25474 Alpha virt. eigenvalues -- 1.26196 1.26897 1.27519 1.28553 1.29315 Alpha virt. eigenvalues -- 1.29809 1.30504 1.31954 1.32616 1.32913 Alpha virt. eigenvalues -- 1.33588 1.34593 1.36666 1.36975 1.38296 Alpha virt. eigenvalues -- 1.38522 1.38825 1.39151 1.40824 1.41144 Alpha virt. eigenvalues -- 1.41693 1.42755 1.44635 1.45349 1.46749 Alpha virt. eigenvalues -- 1.47091 1.47804 1.48780 1.48981 1.49921 Alpha virt. eigenvalues -- 1.50166 1.51678 1.52471 1.53460 1.53985 Alpha virt. eigenvalues -- 1.54901 1.55586 1.56400 1.56785 1.57258 Alpha virt. eigenvalues -- 1.58616 1.58924 1.59166 1.60044 1.60322 Alpha virt. eigenvalues -- 1.60596 1.62153 1.62800 1.63790 1.64613 Alpha virt. eigenvalues -- 1.65788 1.67579 1.67876 1.68549 1.69264 Alpha virt. eigenvalues -- 1.69402 1.70057 1.70387 1.71432 1.72431 Alpha virt. eigenvalues -- 1.73451 1.73599 1.74043 1.75534 1.75700 Alpha virt. eigenvalues -- 1.76598 1.78305 1.79336 1.79778 1.79986 Alpha virt. eigenvalues -- 1.80461 1.81840 1.82930 1.83568 1.84140 Alpha virt. eigenvalues -- 1.85576 1.86779 1.87151 1.88348 1.88901 Alpha virt. eigenvalues -- 1.89809 1.90422 1.91272 1.91778 1.93333 Alpha virt. eigenvalues -- 1.95478 1.95513 1.97608 1.98415 1.99920 Alpha virt. eigenvalues -- 2.00205 2.00969 2.02603 2.03023 2.03953 Alpha virt. eigenvalues -- 2.04989 2.05218 2.07582 2.08726 2.09865 Alpha virt. eigenvalues -- 2.10491 2.11770 2.12926 2.13206 2.13565 Alpha virt. eigenvalues -- 2.15610 2.15713 2.16254 2.17152 2.17600 Alpha virt. eigenvalues -- 2.18823 2.21250 2.22288 2.23142 2.23936 Alpha virt. eigenvalues -- 2.24803 2.25672 2.26194 2.27752 2.29211 Alpha virt. eigenvalues -- 2.30331 2.32369 2.33655 2.34107 2.34927 Alpha virt. eigenvalues -- 2.37141 2.38010 2.39212 2.39690 2.39896 Alpha virt. eigenvalues -- 2.42291 2.43799 2.44303 2.45108 2.46657 Alpha virt. eigenvalues -- 2.48851 2.50002 2.52600 2.52795 2.54112 Alpha virt. eigenvalues -- 2.54793 2.56854 2.58492 2.59976 2.61525 Alpha virt. eigenvalues -- 2.61750 2.66868 2.68284 2.70837 2.73124 Alpha virt. eigenvalues -- 2.74665 2.75109 2.76347 2.78435 2.79877 Alpha virt. eigenvalues -- 2.81169 2.82205 2.84391 2.84884 2.86871 Alpha virt. eigenvalues -- 2.89650 2.91980 2.93672 2.95180 2.97463 Alpha virt. eigenvalues -- 2.99211 3.04087 3.04239 3.06128 3.09020 Alpha virt. eigenvalues -- 3.10529 3.13072 3.14526 3.18169 3.20142 Alpha virt. eigenvalues -- 3.21685 3.23816 3.24608 3.25755 3.28317 Alpha virt. eigenvalues -- 3.28965 3.29517 3.30196 3.32461 3.33877 Alpha virt. eigenvalues -- 3.34048 3.36720 3.39086 3.40331 3.42650 Alpha virt. eigenvalues -- 3.43224 3.45813 3.45953 3.47267 3.47364 Alpha virt. eigenvalues -- 3.49170 3.50569 3.51369 3.52063 3.53117 Alpha virt. eigenvalues -- 3.54837 3.55885 3.56601 3.57679 3.59679 Alpha virt. eigenvalues -- 3.61442 3.64056 3.64424 3.65153 3.65612 Alpha virt. eigenvalues -- 3.67781 3.69513 3.70106 3.71327 3.72433 Alpha virt. eigenvalues -- 3.72908 3.74427 3.74858 3.77321 3.78791 Alpha virt. eigenvalues -- 3.78966 3.81195 3.82747 3.83829 3.85092 Alpha virt. eigenvalues -- 3.86487 3.89788 3.91312 3.92293 3.92903 Alpha virt. eigenvalues -- 3.95602 3.96780 3.97724 3.98769 3.99044 Alpha virt. eigenvalues -- 4.00640 4.02565 4.03783 4.04764 4.05000 Alpha virt. eigenvalues -- 4.06153 4.07165 4.08348 4.09372 4.09997 Alpha virt. eigenvalues -- 4.10143 4.11509 4.12183 4.14752 4.16097 Alpha virt. eigenvalues -- 4.16947 4.20540 4.20776 4.22855 4.25053 Alpha virt. eigenvalues -- 4.28127 4.29265 4.30361 4.31640 4.33312 Alpha virt. eigenvalues -- 4.33706 4.35857 4.38970 4.40723 4.41271 Alpha virt. eigenvalues -- 4.41906 4.43643 4.44914 4.46255 4.48276 Alpha virt. eigenvalues -- 4.48964 4.50446 4.52478 4.53169 4.55654 Alpha virt. eigenvalues -- 4.57106 4.58386 4.58751 4.60354 4.62422 Alpha virt. eigenvalues -- 4.63354 4.65364 4.65870 4.67053 4.68034 Alpha virt. eigenvalues -- 4.69409 4.70661 4.73510 4.74943 4.77516 Alpha virt. eigenvalues -- 4.78755 4.80548 4.84700 4.86023 4.88075 Alpha virt. eigenvalues -- 4.89216 4.90692 4.91532 4.92025 4.96855 Alpha virt. eigenvalues -- 4.96956 4.99154 4.99656 5.01799 5.02705 Alpha virt. eigenvalues -- 5.04669 5.06248 5.07130 5.09206 5.10702 Alpha virt. eigenvalues -- 5.13119 5.14388 5.16216 5.16636 5.17900 Alpha virt. eigenvalues -- 5.20313 5.22482 5.22707 5.24176 5.25791 Alpha virt. eigenvalues -- 5.26644 5.27925 5.29188 5.30416 5.32700 Alpha virt. eigenvalues -- 5.34025 5.37202 5.41001 5.42213 5.43576 Alpha virt. eigenvalues -- 5.48680 5.50850 5.52088 5.55151 5.55959 Alpha virt. eigenvalues -- 5.57825 5.59718 5.63286 5.64967 5.68235 Alpha virt. eigenvalues -- 5.73516 5.77237 5.80590 5.81926 5.85783 Alpha virt. eigenvalues -- 5.87096 5.90684 5.91287 5.92116 5.94109 Alpha virt. eigenvalues -- 5.96428 6.02072 6.02844 6.06214 6.07054 Alpha virt. eigenvalues -- 6.15553 6.20182 6.24295 6.26051 6.27543 Alpha virt. eigenvalues -- 6.32255 6.32718 6.34396 6.39286 6.41936 Alpha virt. eigenvalues -- 6.43312 6.46317 6.49418 6.50546 6.54144 Alpha virt. eigenvalues -- 6.56120 6.58243 6.62165 6.62736 6.63515 Alpha virt. eigenvalues -- 6.63964 6.67037 6.67807 6.72496 6.74319 Alpha virt. eigenvalues -- 6.79334 6.81576 6.81994 6.83246 6.88316 Alpha virt. eigenvalues -- 6.89141 6.92492 6.95108 6.97106 6.98655 Alpha virt. eigenvalues -- 7.02317 7.05847 7.09515 7.11362 7.14862 Alpha virt. eigenvalues -- 7.15765 7.19337 7.21286 7.23726 7.31799 Alpha virt. eigenvalues -- 7.34927 7.46410 7.50137 7.52892 7.68028 Alpha virt. eigenvalues -- 7.78854 7.82725 7.87836 8.12407 8.29627 Alpha virt. eigenvalues -- 8.33947 13.50394 14.76341 14.98308 15.34213 Alpha virt. eigenvalues -- 17.17187 17.27453 17.32575 18.06379 19.12476 Beta occ. eigenvalues -- -19.36378 -19.31557 -19.31284 -19.30923 -10.36650 Beta occ. eigenvalues -- -10.35198 -10.30032 -10.29872 -10.28383 -1.26394 Beta occ. eigenvalues -- -1.21948 -1.02271 -0.96735 -0.87823 -0.84140 Beta occ. eigenvalues -- -0.80162 -0.71703 -0.68709 -0.61854 -0.60634 Beta occ. eigenvalues -- -0.58475 -0.55925 -0.55390 -0.54584 -0.51766 Beta occ. eigenvalues -- -0.50255 -0.49765 -0.48591 -0.47193 -0.46547 Beta occ. eigenvalues -- -0.44510 -0.43452 -0.43011 -0.39646 -0.35535 Beta occ. eigenvalues -- -0.35169 Beta virt. eigenvalues -- -0.03649 0.02727 0.03239 0.03951 0.04335 Beta virt. eigenvalues -- 0.05147 0.05629 0.05715 0.06544 0.07021 Beta virt. eigenvalues -- 0.07779 0.08177 0.08783 0.10534 0.10622 Beta virt. eigenvalues -- 0.11350 0.11583 0.11924 0.12515 0.12770 Beta virt. eigenvalues -- 0.13233 0.13666 0.14011 0.14356 0.14778 Beta virt. eigenvalues -- 0.15075 0.15375 0.16017 0.16124 0.16446 Beta virt. eigenvalues -- 0.17287 0.18112 0.18609 0.19681 0.20001 Beta virt. eigenvalues -- 0.20392 0.21048 0.21625 0.22324 0.22739 Beta virt. eigenvalues -- 0.23233 0.23856 0.24200 0.25099 0.25494 Beta virt. eigenvalues -- 0.25798 0.26230 0.26366 0.26589 0.27588 Beta virt. eigenvalues -- 0.28229 0.28517 0.28755 0.29249 0.29666 Beta virt. eigenvalues -- 0.30344 0.30964 0.31187 0.31664 0.32070 Beta virt. eigenvalues -- 0.32134 0.32921 0.33565 0.34090 0.34621 Beta virt. eigenvalues -- 0.35255 0.35447 0.36383 0.36965 0.37818 Beta virt. eigenvalues -- 0.38458 0.38551 0.38902 0.39326 0.39627 Beta virt. eigenvalues -- 0.39820 0.40695 0.41136 0.41200 0.42093 Beta virt. eigenvalues -- 0.42344 0.42584 0.43269 0.43489 0.44327 Beta virt. eigenvalues -- 0.44675 0.44916 0.45064 0.45763 0.46156 Beta virt. eigenvalues -- 0.46649 0.47130 0.48044 0.48474 0.48782 Beta virt. eigenvalues -- 0.49466 0.50390 0.50847 0.51354 0.52132 Beta virt. eigenvalues -- 0.52830 0.53379 0.53640 0.54560 0.54731 Beta virt. eigenvalues -- 0.55395 0.56630 0.56813 0.57593 0.58063 Beta virt. eigenvalues -- 0.58628 0.58904 0.60011 0.60281 0.60477 Beta virt. eigenvalues -- 0.61062 0.62135 0.62663 0.63082 0.64745 Beta virt. eigenvalues -- 0.65255 0.65878 0.66761 0.67591 0.68558 Beta virt. eigenvalues -- 0.69294 0.70453 0.70835 0.71391 0.72140 Beta virt. eigenvalues -- 0.73025 0.73877 0.74648 0.75154 0.76302 Beta virt. eigenvalues -- 0.76775 0.77680 0.77870 0.79148 0.79411 Beta virt. eigenvalues -- 0.80091 0.80269 0.80709 0.81370 0.81713 Beta virt. eigenvalues -- 0.82084 0.82822 0.83541 0.83945 0.84944 Beta virt. eigenvalues -- 0.85768 0.86626 0.87287 0.87325 0.87915 Beta virt. eigenvalues -- 0.88883 0.89292 0.89584 0.90615 0.91033 Beta virt. eigenvalues -- 0.91802 0.92098 0.92704 0.93403 0.93856 Beta virt. eigenvalues -- 0.94521 0.95594 0.95973 0.96689 0.97242 Beta virt. eigenvalues -- 0.97888 0.98945 0.99251 1.00097 1.00462 Beta virt. eigenvalues -- 1.00801 1.01331 1.02512 1.03226 1.03937 Beta virt. eigenvalues -- 1.04269 1.04829 1.05746 1.06394 1.06963 Beta virt. eigenvalues -- 1.07613 1.08265 1.09052 1.09132 1.10133 Beta virt. eigenvalues -- 1.10677 1.11678 1.12172 1.12733 1.13085 Beta virt. eigenvalues -- 1.13648 1.15305 1.16191 1.16563 1.17213 Beta virt. eigenvalues -- 1.17532 1.17813 1.18855 1.19792 1.20977 Beta virt. eigenvalues -- 1.21107 1.22027 1.22609 1.23466 1.24776 Beta virt. eigenvalues -- 1.25535 1.26230 1.26962 1.27620 1.28679 Beta virt. eigenvalues -- 1.29387 1.29833 1.30620 1.32101 1.32642 Beta virt. eigenvalues -- 1.32956 1.33641 1.34634 1.36741 1.37013 Beta virt. eigenvalues -- 1.38464 1.38572 1.38850 1.39248 1.40884 Beta virt. eigenvalues -- 1.41176 1.41744 1.42787 1.44828 1.45518 Beta virt. eigenvalues -- 1.46926 1.47169 1.47949 1.48933 1.49046 Beta virt. eigenvalues -- 1.49948 1.50283 1.51834 1.52521 1.53489 Beta virt. eigenvalues -- 1.54062 1.54908 1.55631 1.56449 1.56809 Beta virt. eigenvalues -- 1.57275 1.58644 1.58949 1.59202 1.60077 Beta virt. eigenvalues -- 1.60406 1.60705 1.62227 1.62837 1.63807 Beta virt. eigenvalues -- 1.64781 1.65820 1.67645 1.67932 1.68584 Beta virt. eigenvalues -- 1.69312 1.69459 1.70180 1.70476 1.71517 Beta virt. eigenvalues -- 1.72480 1.73496 1.73703 1.74159 1.75569 Beta virt. eigenvalues -- 1.75726 1.76654 1.78364 1.79423 1.79840 Beta virt. eigenvalues -- 1.80060 1.80615 1.81902 1.83056 1.83652 Beta virt. eigenvalues -- 1.84217 1.85621 1.86874 1.87203 1.88450 Beta virt. eigenvalues -- 1.88954 1.89948 1.90599 1.91348 1.91863 Beta virt. eigenvalues -- 1.93408 1.95563 1.95746 1.97699 1.98655 Beta virt. eigenvalues -- 2.00075 2.00319 2.01110 2.02676 2.03321 Beta virt. eigenvalues -- 2.04079 2.05043 2.05423 2.07675 2.08899 Beta virt. eigenvalues -- 2.09927 2.10823 2.11923 2.13186 2.13442 Beta virt. eigenvalues -- 2.14086 2.15856 2.16306 2.16566 2.17818 Beta virt. eigenvalues -- 2.17980 2.19074 2.21858 2.22674 2.23200 Beta virt. eigenvalues -- 2.24278 2.25176 2.26092 2.26499 2.27952 Beta virt. eigenvalues -- 2.29357 2.30856 2.32793 2.33794 2.34350 Beta virt. eigenvalues -- 2.35406 2.37270 2.38265 2.39434 2.39835 Beta virt. eigenvalues -- 2.40185 2.42546 2.43933 2.44639 2.45413 Beta virt. eigenvalues -- 2.46929 2.49085 2.50520 2.52933 2.53033 Beta virt. eigenvalues -- 2.54291 2.55110 2.57243 2.58656 2.60072 Beta virt. eigenvalues -- 2.61820 2.62007 2.67312 2.68515 2.71031 Beta virt. eigenvalues -- 2.73300 2.74941 2.75256 2.76622 2.78542 Beta virt. eigenvalues -- 2.80213 2.81473 2.82480 2.84522 2.85128 Beta virt. eigenvalues -- 2.87015 2.89938 2.92235 2.93914 2.95386 Beta virt. eigenvalues -- 2.97642 2.99531 3.04367 3.04847 3.06351 Beta virt. eigenvalues -- 3.09109 3.10578 3.13166 3.14643 3.18277 Beta virt. eigenvalues -- 3.20591 3.21778 3.24304 3.24728 3.26016 Beta virt. eigenvalues -- 3.28537 3.29151 3.29726 3.30642 3.32777 Beta virt. eigenvalues -- 3.33968 3.34481 3.36960 3.39300 3.40420 Beta virt. eigenvalues -- 3.42753 3.43289 3.45862 3.46080 3.47296 Beta virt. eigenvalues -- 3.47478 3.49213 3.50611 3.51423 3.52154 Beta virt. eigenvalues -- 3.53157 3.54885 3.55955 3.56686 3.57734 Beta virt. eigenvalues -- 3.59751 3.61472 3.64101 3.64512 3.65235 Beta virt. eigenvalues -- 3.65661 3.67876 3.69586 3.70123 3.71356 Beta virt. eigenvalues -- 3.72496 3.72941 3.74486 3.74928 3.77351 Beta virt. eigenvalues -- 3.78839 3.78996 3.81227 3.82796 3.83887 Beta virt. eigenvalues -- 3.85145 3.86552 3.89839 3.91396 3.92346 Beta virt. eigenvalues -- 3.92979 3.95664 3.96854 3.97790 3.98851 Beta virt. eigenvalues -- 3.99085 4.00805 4.02603 4.03894 4.04832 Beta virt. eigenvalues -- 4.05049 4.06241 4.07255 4.08435 4.09437 Beta virt. eigenvalues -- 4.10060 4.10280 4.11547 4.12266 4.14781 Beta virt. eigenvalues -- 4.16129 4.17106 4.20813 4.20863 4.22956 Beta virt. eigenvalues -- 4.25246 4.28154 4.29395 4.30797 4.31803 Beta virt. eigenvalues -- 4.33403 4.33922 4.36045 4.39144 4.41011 Beta virt. eigenvalues -- 4.41429 4.42176 4.43720 4.45442 4.46830 Beta virt. eigenvalues -- 4.48404 4.49330 4.50617 4.52654 4.53780 Beta virt. eigenvalues -- 4.56112 4.57247 4.58598 4.59043 4.60562 Beta virt. eigenvalues -- 4.62514 4.63575 4.65498 4.66233 4.67247 Beta virt. eigenvalues -- 4.68322 4.69635 4.71501 4.73667 4.75405 Beta virt. eigenvalues -- 4.77842 4.78796 4.80618 4.84761 4.86231 Beta virt. eigenvalues -- 4.88328 4.89383 4.90786 4.91596 4.92300 Beta virt. eigenvalues -- 4.96961 4.97014 4.99279 4.99730 5.01825 Beta virt. eigenvalues -- 5.02802 5.04776 5.06305 5.07173 5.09340 Beta virt. eigenvalues -- 5.10818 5.13156 5.14540 5.16283 5.16664 Beta virt. eigenvalues -- 5.17997 5.20392 5.22523 5.22765 5.24238 Beta virt. eigenvalues -- 5.25836 5.26676 5.27997 5.29340 5.30457 Beta virt. eigenvalues -- 5.32745 5.34105 5.37234 5.41077 5.42290 Beta virt. eigenvalues -- 5.43623 5.48754 5.50887 5.52120 5.55288 Beta virt. eigenvalues -- 5.56024 5.57860 5.59770 5.63349 5.65025 Beta virt. eigenvalues -- 5.68493 5.73844 5.77564 5.80734 5.81991 Beta virt. eigenvalues -- 5.86233 5.87456 5.90750 5.91579 5.92391 Beta virt. eigenvalues -- 5.95778 5.96886 6.02155 6.03470 6.06792 Beta virt. eigenvalues -- 6.07170 6.15591 6.22520 6.25448 6.26879 Beta virt. eigenvalues -- 6.30200 6.32698 6.33332 6.36966 6.39568 Beta virt. eigenvalues -- 6.42616 6.43556 6.48284 6.49715 6.51264 Beta virt. eigenvalues -- 6.56160 6.56647 6.58749 6.62962 6.63449 Beta virt. eigenvalues -- 6.64331 6.65242 6.67373 6.68875 6.73954 Beta virt. eigenvalues -- 6.74728 6.79537 6.83270 6.86311 6.87134 Beta virt. eigenvalues -- 6.88414 6.91148 6.92829 6.96001 6.97141 Beta virt. eigenvalues -- 7.01625 7.04690 7.06302 7.09545 7.14698 Beta virt. eigenvalues -- 7.15418 7.17731 7.20665 7.21391 7.26417 Beta virt. eigenvalues -- 7.31921 7.36583 7.49000 7.50636 7.52929 Beta virt. eigenvalues -- 7.68040 7.79676 7.82867 7.89154 8.12416 Beta virt. eigenvalues -- 8.30619 8.33955 13.53215 14.76366 14.99712 Beta virt. eigenvalues -- 15.34216 17.17198 17.27443 17.32603 18.06390 Beta virt. eigenvalues -- 19.12492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388431 0.330620 -0.028704 -0.012124 0.036108 -0.006939 2 C 0.330620 6.066056 0.391584 0.461071 -0.092636 -0.087313 3 H -0.028704 0.391584 0.396951 0.009492 -0.052364 0.004720 4 H -0.012124 0.461071 0.009492 0.388844 -0.049506 -0.035046 5 C 0.036108 -0.092636 -0.052364 -0.049506 5.978224 0.193110 6 H -0.006939 -0.087313 0.004720 -0.035046 0.193110 0.673822 7 C -0.000349 0.120427 0.006331 0.011110 -0.058506 -0.099892 8 H 0.002323 0.024815 -0.000723 0.001913 -0.111041 -0.029899 9 H 0.006125 -0.092424 -0.027217 -0.009895 -0.047243 0.022021 10 C -0.012078 -0.074571 -0.010002 0.000322 0.000358 0.030648 11 H -0.003845 -0.007954 0.001693 -0.001937 -0.003709 0.009465 12 C -0.001988 -0.008680 0.003835 -0.000819 0.024481 0.006279 13 H -0.000635 -0.002447 -0.000128 -0.000135 0.013662 0.002579 14 H 0.000135 0.004177 0.001134 0.000192 -0.002383 -0.001074 15 H -0.000333 -0.000438 0.000261 0.000026 -0.000027 -0.000271 16 O -0.004901 0.030330 0.003794 0.024247 -0.379949 -0.039688 17 O -0.001969 0.001627 0.015216 -0.001470 -0.072942 -0.007146 18 H -0.000678 0.004747 0.004082 -0.001439 -0.014343 0.005041 19 O -0.001427 0.009192 0.000341 -0.000149 -0.003310 -0.005829 20 O 0.001381 0.006971 0.000201 0.001666 -0.008818 -0.021734 7 8 9 10 11 12 1 H -0.000349 0.002323 0.006125 -0.012078 -0.003845 -0.001988 2 C 0.120427 0.024815 -0.092424 -0.074571 -0.007954 -0.008680 3 H 0.006331 -0.000723 -0.027217 -0.010002 0.001693 0.003835 4 H 0.011110 0.001913 -0.009895 0.000322 -0.001937 -0.000819 5 C -0.058506 -0.111041 -0.047243 0.000358 -0.003709 0.024481 6 H -0.099892 -0.029899 0.022021 0.030648 0.009465 0.006279 7 C 5.976773 0.548585 0.070002 -0.188334 -0.006968 0.014973 8 H 0.548585 0.595359 -0.085901 -0.115391 0.033241 -0.072759 9 H 0.070002 -0.085901 0.763945 0.099914 -0.018118 0.011854 10 C -0.188334 -0.115391 0.099914 5.929479 0.333473 -0.366854 11 H -0.006968 0.033241 -0.018118 0.333473 0.627925 -0.174268 12 C 0.014973 -0.072759 0.011854 -0.366854 -0.174268 6.381478 13 H -0.036471 -0.038246 0.011969 -0.048023 -0.021234 0.443171 14 H 0.018698 0.006605 -0.026847 0.000850 0.015476 0.367047 15 H -0.005460 -0.006154 -0.001036 -0.057546 -0.041493 0.473465 16 O 0.112761 0.019081 0.044267 -0.001971 -0.005529 -0.005134 17 O 0.007729 -0.010457 -0.033862 -0.006825 -0.000462 0.000295 18 H 0.012483 0.001066 -0.000833 0.003417 0.000812 0.000104 19 O 0.101402 0.010919 -0.009109 -0.112625 -0.104297 0.060796 20 O 0.004941 0.002168 -0.001262 -0.031937 -0.027027 0.010211 13 14 15 16 17 18 1 H -0.000635 0.000135 -0.000333 -0.004901 -0.001969 -0.000678 2 C -0.002447 0.004177 -0.000438 0.030330 0.001627 0.004747 3 H -0.000128 0.001134 0.000261 0.003794 0.015216 0.004082 4 H -0.000135 0.000192 0.000026 0.024247 -0.001470 -0.001439 5 C 0.013662 -0.002383 -0.000027 -0.379949 -0.072942 -0.014343 6 H 0.002579 -0.001074 -0.000271 -0.039688 -0.007146 0.005041 7 C -0.036471 0.018698 -0.005460 0.112761 0.007729 0.012483 8 H -0.038246 0.006605 -0.006154 0.019081 -0.010457 0.001066 9 H 0.011969 -0.026847 -0.001036 0.044267 -0.033862 -0.000833 10 C -0.048023 0.000850 -0.057546 -0.001971 -0.006825 0.003417 11 H -0.021234 0.015476 -0.041493 -0.005529 -0.000462 0.000812 12 C 0.443171 0.367047 0.473465 -0.005134 0.000295 0.000104 13 H 0.406631 -0.007911 -0.000801 -0.000968 0.000370 -0.000002 14 H -0.007911 0.357035 -0.008216 -0.000605 0.000220 -0.000056 15 H -0.000801 -0.008216 0.402052 -0.000011 0.000190 0.000009 16 O -0.000968 -0.000605 -0.000011 8.814308 -0.094163 0.010247 17 O 0.000370 0.000220 0.000190 -0.094163 8.321156 0.184883 18 H -0.000002 -0.000056 0.000009 0.010247 0.184883 0.632040 19 O 0.021812 -0.006474 0.023138 0.003345 -0.000261 -0.000057 20 O -0.000720 -0.001464 -0.002501 0.005739 -0.000305 -0.000058 19 20 1 H -0.001427 0.001381 2 C 0.009192 0.006971 3 H 0.000341 0.000201 4 H -0.000149 0.001666 5 C -0.003310 -0.008818 6 H -0.005829 -0.021734 7 C 0.101402 0.004941 8 H 0.010919 0.002168 9 H -0.009109 -0.001262 10 C -0.112625 -0.031937 11 H -0.104297 -0.027027 12 C 0.060796 0.010211 13 H 0.021812 -0.000720 14 H -0.006474 -0.001464 15 H 0.023138 -0.002501 16 O 0.003345 0.005739 17 O -0.000261 -0.000305 18 H -0.000057 -0.000058 19 O 8.539202 -0.251026 20 O -0.251026 8.675316 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001095 0.001368 -0.000488 0.000043 -0.000999 -0.000930 2 C 0.001368 -0.000540 -0.001146 -0.002072 0.000036 -0.000010 3 H -0.000488 -0.001146 0.000368 0.000204 0.000213 0.000616 4 H 0.000043 -0.002072 0.000204 0.000095 0.000417 0.001181 5 C -0.000999 0.000036 0.000213 0.000417 0.005099 0.003099 6 H -0.000930 -0.000010 0.000616 0.001181 0.003099 -0.000380 7 C 0.000511 -0.002795 -0.001521 -0.000974 -0.006728 -0.003559 8 H -0.000460 -0.001629 0.000047 -0.000101 0.005707 0.002407 9 H 0.000658 0.002463 0.000362 0.000371 -0.001096 -0.002079 10 C -0.000986 -0.001130 0.001342 0.001123 0.001975 0.000115 11 H 0.000549 0.003515 0.000517 0.000457 -0.001930 -0.001762 12 C 0.000158 0.001626 -0.000069 0.000024 -0.004006 -0.001073 13 H 0.000066 0.000222 0.000031 0.000008 -0.000758 -0.000222 14 H -0.000111 -0.000454 -0.000066 -0.000025 0.000691 0.000231 15 H 0.000017 0.000314 0.000000 0.000017 -0.000290 -0.000117 16 O 0.000398 -0.000056 -0.000602 -0.000723 -0.002816 0.000223 17 O -0.000053 0.000121 0.000129 0.000140 0.000639 -0.000102 18 H -0.000036 -0.000096 0.000058 0.000082 -0.000261 0.000080 19 O -0.000426 -0.002176 0.000090 -0.000044 0.006463 0.006119 20 O 0.000061 0.000926 -0.000348 -0.000519 -0.005142 -0.003308 7 8 9 10 11 12 1 H 0.000511 -0.000460 0.000658 -0.000986 0.000549 0.000158 2 C -0.002795 -0.001629 0.002463 -0.001130 0.003515 0.001626 3 H -0.001521 0.000047 0.000362 0.001342 0.000517 -0.000069 4 H -0.000974 -0.000101 0.000371 0.001123 0.000457 0.000024 5 C -0.006728 0.005707 -0.001096 0.001975 -0.001930 -0.004006 6 H -0.003559 0.002407 -0.002079 0.000115 -0.001762 -0.001073 7 C -0.014594 -0.017639 0.022936 0.018503 0.011388 0.009776 8 H -0.017639 0.002816 0.004620 0.006099 0.000938 -0.004875 9 H 0.022936 0.004620 -0.012080 -0.011977 -0.004542 -0.000259 10 C 0.018503 0.006099 -0.011977 0.044915 0.006796 -0.049097 11 H 0.011388 0.000938 -0.004542 0.006796 -0.000399 -0.008253 12 C 0.009776 -0.004875 -0.000259 -0.049097 -0.008253 0.041067 13 H 0.004534 0.001000 -0.001463 0.000292 -0.000143 -0.001751 14 H -0.006009 0.000117 0.001483 0.011233 0.001897 -0.006716 15 H 0.002106 -0.001142 0.000497 -0.028938 -0.001992 0.018374 16 O 0.000570 -0.001794 0.001940 0.000208 0.000695 0.000449 17 O 0.000462 0.000299 -0.000872 -0.000558 -0.000092 0.000017 18 H 0.000217 0.000090 -0.000073 0.000149 -0.000008 -0.000030 19 O -0.014616 0.009552 -0.000250 -0.038212 -0.005957 0.014788 20 O 0.003418 -0.003786 0.001072 0.023042 -0.002222 -0.004086 13 14 15 16 17 18 1 H 0.000066 -0.000111 0.000017 0.000398 -0.000053 -0.000036 2 C 0.000222 -0.000454 0.000314 -0.000056 0.000121 -0.000096 3 H 0.000031 -0.000066 0.000000 -0.000602 0.000129 0.000058 4 H 0.000008 -0.000025 0.000017 -0.000723 0.000140 0.000082 5 C -0.000758 0.000691 -0.000290 -0.002816 0.000639 -0.000261 6 H -0.000222 0.000231 -0.000117 0.000223 -0.000102 0.000080 7 C 0.004534 -0.006009 0.002106 0.000570 0.000462 0.000217 8 H 0.001000 0.000117 -0.001142 -0.001794 0.000299 0.000090 9 H -0.001463 0.001483 0.000497 0.001940 -0.000872 -0.000073 10 C 0.000292 0.011233 -0.028938 0.000208 -0.000558 0.000149 11 H -0.000143 0.001897 -0.001992 0.000695 -0.000092 -0.000008 12 C -0.001751 -0.006716 0.018374 0.000449 0.000017 -0.000030 13 H -0.002195 0.001180 -0.000007 0.000125 -0.000027 -0.000009 14 H 0.001180 0.001532 -0.004182 -0.000157 0.000034 0.000011 15 H -0.000007 -0.004182 0.009570 0.000044 0.000005 -0.000002 16 O 0.000125 -0.000157 0.000044 0.002828 0.000154 -0.000349 17 O -0.000027 0.000034 0.000005 0.000154 -0.000156 0.000143 18 H -0.000009 0.000011 -0.000002 -0.000349 0.000143 0.000087 19 O -0.001082 -0.000996 0.010430 -0.001816 0.000116 0.000050 20 O -0.000388 0.000593 -0.001871 0.000705 0.000008 -0.000029 19 20 1 H -0.000426 0.000061 2 C -0.002176 0.000926 3 H 0.000090 -0.000348 4 H -0.000044 -0.000519 5 C 0.006463 -0.005142 6 H 0.006119 -0.003308 7 C -0.014616 0.003418 8 H 0.009552 -0.003786 9 H -0.000250 0.001072 10 C -0.038212 0.023042 11 H -0.005957 -0.002222 12 C 0.014788 -0.004086 13 H -0.001082 -0.000388 14 H -0.000996 0.000593 15 H 0.010430 -0.001871 16 O -0.001816 0.000705 17 O 0.000116 0.000008 18 H 0.000050 -0.000029 19 O 0.472948 -0.158790 20 O -0.158790 0.851848 Mulliken charges and spin densities: 1 2 1 H 0.310847 0.000437 2 C -1.085155 -0.001510 3 H 0.279502 -0.000264 4 H 0.213637 -0.000296 5 C 0.650832 0.000312 6 H 0.387146 0.000530 7 C -0.610235 0.005986 8 H 0.224495 0.002263 9 H 0.323650 0.001711 10 C 0.627695 -0.015106 11 H 0.394756 -0.000546 12 C -1.167486 0.006064 13 H 0.257526 -0.000586 14 H 0.283461 0.000287 15 H 0.225144 0.002834 16 O -0.535201 0.000026 17 O -0.301822 0.000408 18 H 0.158533 0.000074 19 O -0.275582 0.296190 20 O -0.361744 0.701183 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.281169 -0.001633 5 C 1.037979 0.000842 7 C -0.062090 0.009961 10 C 1.022451 -0.015652 12 C -0.401355 0.008600 16 O -0.535201 0.000026 17 O -0.143289 0.000482 19 O -0.275582 0.296190 20 O -0.361744 0.701183 Electronic spatial extent (au): = 1512.5567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7021 Y= 1.5086 Z= 2.3070 Tot= 2.8445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7118 YY= -56.9758 ZZ= -55.5527 XY= -7.2137 XZ= 0.9885 YZ= -0.2951 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0350 YY= -2.2290 ZZ= -0.8060 XY= -7.2137 XZ= 0.9885 YZ= -0.2951 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.0162 YYY= 0.3299 ZZZ= -4.9693 XYY= 3.0593 XXY= 6.2576 XXZ= 14.4574 XZZ= -1.5170 YZZ= 0.1295 YYZ= -0.0879 XYZ= 3.0796 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1007.6832 YYYY= -456.8452 ZZZZ= -211.2116 XXXY= 6.5021 XXXZ= 12.9938 YYYX= 0.9340 YYYZ= 3.8149 ZZZX= 0.1639 ZZZY= 3.8427 XXYY= -293.2522 XXZZ= -246.3366 YYZZ= -107.0099 XXYZ= -0.4486 YYXZ= -0.9197 ZZXY= 5.8787 N-N= 4.928082599126D+02 E-N=-2.152460869153D+03 KE= 4.946842715158D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05068 0.01809 0.01691 2 C(13) -0.00023 -0.26252 -0.09368 -0.08757 3 H(1) -0.00001 -0.02614 -0.00933 -0.00872 4 H(1) -0.00001 -0.05249 -0.01873 -0.01751 5 C(13) 0.00083 0.93037 0.33198 0.31034 6 H(1) 0.00034 1.54116 0.54992 0.51407 7 C(13) 0.01014 11.39930 4.06755 3.80240 8 H(1) 0.00002 0.09869 0.03521 0.03292 9 H(1) 0.00102 4.54095 1.62032 1.51470 10 C(13) -0.00975 -10.96122 -3.91124 -3.65627 11 H(1) 0.00114 5.11355 1.82464 1.70570 12 C(13) 0.00278 3.12474 1.11498 1.04230 13 H(1) -0.00012 -0.51667 -0.18436 -0.17234 14 H(1) 0.00013 0.56221 0.20061 0.18753 15 H(1) -0.00007 -0.29700 -0.10598 -0.09907 16 O(17) 0.00151 -0.91375 -0.32605 -0.30480 17 O(17) -0.00023 0.13836 0.04937 0.04615 18 H(1) -0.00001 -0.03809 -0.01359 -0.01271 19 O(17) 0.04220 -25.58420 -9.12908 -8.53397 20 O(17) 0.03821 -23.16052 -8.26425 -7.72552 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002628 -0.004261 0.001633 2 Atom 0.003546 -0.002446 -0.001100 3 Atom 0.001477 -0.001294 -0.000183 4 Atom 0.002791 -0.001706 -0.001084 5 Atom 0.006858 -0.002816 -0.004041 6 Atom 0.014605 -0.006325 -0.008280 7 Atom 0.018476 -0.004832 -0.013644 8 Atom 0.000775 0.002270 -0.003045 9 Atom 0.000141 0.001652 -0.001792 10 Atom -0.001269 0.006305 -0.005035 11 Atom -0.007896 -0.000303 0.008199 12 Atom -0.007049 0.013025 -0.005976 13 Atom -0.003935 0.007884 -0.003949 14 Atom -0.002407 0.003385 -0.000978 15 Atom -0.001742 0.004516 -0.002774 16 Atom 0.005640 -0.002827 -0.002813 17 Atom 0.001084 0.000274 -0.001358 18 Atom 0.001210 -0.000485 -0.000725 19 Atom 1.000209 -0.839104 -0.161105 20 Atom 1.852768 -1.517491 -0.335277 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000009 0.006636 -0.000012 2 Atom 0.000732 0.003626 0.000401 3 Atom 0.000878 0.002148 0.000552 4 Atom -0.000443 0.001882 -0.000216 5 Atom 0.004061 0.002102 0.001032 6 Atom 0.002661 -0.003347 -0.000469 7 Atom 0.014450 0.001866 0.000902 8 Atom 0.006774 -0.002438 -0.002931 9 Atom 0.003555 0.001499 0.002532 10 Atom 0.005317 0.004910 0.009847 11 Atom 0.003789 0.006730 0.012607 12 Atom -0.002145 -0.000523 0.004584 13 Atom -0.001292 -0.000054 -0.000595 14 Atom 0.000212 0.000202 0.002780 15 Atom -0.004998 -0.002590 0.004473 16 Atom 0.000281 -0.003530 0.000482 17 Atom 0.001452 0.000354 0.000541 18 Atom 0.000579 0.000210 0.000075 19 Atom -0.056027 -1.083421 0.087662 20 Atom -0.138971 -1.962216 0.088057 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.414 -0.861 -0.805 -0.6801 0.0081 0.7331 1 H(1) Bbb -0.0043 -2.273 -0.811 -0.758 0.0063 1.0000 -0.0052 Bcc 0.0088 4.687 1.672 1.563 0.7331 -0.0011 0.6802 Baa -0.0031 -0.414 -0.148 -0.138 -0.4798 -0.0001 0.8774 2 C(13) Bbb -0.0025 -0.340 -0.121 -0.113 -0.0904 0.9947 -0.0493 Bcc 0.0056 0.754 0.269 0.251 0.8727 0.1030 0.4773 Baa -0.0017 -0.890 -0.318 -0.297 -0.5935 0.2756 0.7562 3 H(1) Bbb -0.0015 -0.812 -0.290 -0.271 -0.0189 0.9345 -0.3554 Bcc 0.0032 1.702 0.607 0.568 0.8046 0.2252 0.5494 Baa -0.0019 -0.992 -0.354 -0.331 -0.3335 0.2989 0.8941 4 H(1) Bbb -0.0017 -0.929 -0.332 -0.310 0.1946 0.9498 -0.2449 Bcc 0.0036 1.921 0.685 0.641 0.9225 -0.0924 0.3749 Baa -0.0046 -0.623 -0.222 -0.208 0.0638 -0.5952 0.8010 5 C(13) Bbb -0.0041 -0.553 -0.197 -0.184 -0.3788 0.7282 0.5712 Bcc 0.0088 1.176 0.419 0.392 0.9233 0.3399 0.1790 Baa -0.0088 -4.676 -1.668 -1.560 0.1371 0.0407 0.9897 6 H(1) Bbb -0.0067 -3.552 -1.267 -1.185 -0.1277 0.9915 -0.0231 Bcc 0.0154 8.227 2.936 2.744 0.9823 0.1232 -0.1412 Baa -0.0138 -1.846 -0.659 -0.616 -0.0458 -0.0267 0.9986 7 C(13) Bbb -0.0117 -1.576 -0.562 -0.526 -0.4316 0.9020 0.0043 Bcc 0.0255 3.421 1.221 1.141 0.9009 0.4308 0.0529 Baa -0.0053 -2.833 -1.011 -0.945 0.7181 -0.6864 -0.1152 8 H(1) Bbb -0.0042 -2.234 -0.797 -0.745 0.2818 0.1355 0.9498 Bcc 0.0095 5.066 1.808 1.690 0.6364 0.7145 -0.2907 Baa -0.0032 -1.731 -0.618 -0.577 0.3096 -0.6043 0.7341 9 H(1) Bbb -0.0024 -1.293 -0.462 -0.431 0.7599 -0.3068 -0.5730 Bcc 0.0057 3.025 1.079 1.009 0.5715 0.7353 0.3643 Baa -0.0111 -1.484 -0.530 -0.495 -0.2036 -0.4351 0.8771 10 C(13) Bbb -0.0040 -0.538 -0.192 -0.179 0.8942 -0.4474 -0.0143 Bcc 0.0151 2.022 0.721 0.674 0.3986 0.7814 0.4801 Baa -0.0106 -5.652 -2.017 -1.885 0.8042 0.3186 -0.5017 11 H(1) Bbb -0.0088 -4.705 -1.679 -1.569 -0.5290 0.7684 -0.3601 Bcc 0.0194 10.357 3.696 3.455 0.2708 0.5550 0.7865 Baa -0.0073 -0.977 -0.349 -0.326 0.9871 0.0721 0.1426 12 C(13) Bbb -0.0070 -0.942 -0.336 -0.314 -0.1223 -0.2337 0.9646 Bcc 0.0143 1.919 0.685 0.640 -0.1028 0.9696 0.2218 Baa -0.0042 -2.216 -0.791 -0.739 0.8230 0.1158 0.5561 13 H(1) Bbb -0.0039 -2.080 -0.742 -0.694 -0.5579 -0.0193 0.8297 Bcc 0.0081 4.296 1.533 1.433 -0.1068 0.9931 -0.0488 Baa -0.0025 -1.319 -0.471 -0.440 0.8486 0.2015 -0.4892 14 H(1) Bbb -0.0023 -1.214 -0.433 -0.405 0.5276 -0.3904 0.7545 Bcc 0.0047 2.533 0.904 0.845 0.0390 0.8983 0.4376 Baa -0.0050 -2.654 -0.947 -0.885 0.3540 -0.2397 0.9040 15 H(1) Bbb -0.0045 -2.397 -0.855 -0.800 0.8206 0.5433 -0.1772 Bcc 0.0095 5.051 1.802 1.685 -0.4487 0.8046 0.3890 Baa -0.0043 0.311 0.111 0.104 0.3223 -0.3496 0.8797 16 O(17) Bbb -0.0026 0.190 0.068 0.063 0.1100 0.9369 0.3320 Bcc 0.0069 -0.501 -0.179 -0.167 0.9402 0.0102 -0.3404 Baa -0.0015 0.110 0.039 0.037 0.0542 -0.3274 0.9433 17 O(17) Bbb -0.0008 0.055 0.020 0.018 -0.6253 0.7254 0.2877 Bcc 0.0023 -0.166 -0.059 -0.055 0.7785 0.6055 0.1655 Baa -0.0007 -0.400 -0.143 -0.133 -0.0656 -0.1365 0.9885 18 H(1) Bbb -0.0007 -0.354 -0.126 -0.118 -0.3047 0.9460 0.1104 Bcc 0.0014 0.753 0.269 0.251 0.9502 0.2940 0.1037 Baa -0.8754 63.341 22.601 21.128 -0.2705 0.8162 -0.5105 19 O(17) Bbb -0.7769 56.215 20.059 18.751 0.4385 0.5765 0.6895 Bcc 1.6522 -119.555 -42.660 -39.879 0.8571 -0.0374 -0.5139 Baa -1.5243 110.297 39.357 36.791 -0.0452 0.9880 -0.1477 20 O(17) Bbb -1.4870 107.599 38.394 35.891 0.5055 0.1501 0.8497 Bcc 3.0113 -217.896 -77.751 -72.682 0.8617 -0.0363 -0.5062 --------------------------------------------------------------------------------- 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 -0.002495981 -0.001793482 -0.001991392 2 6 0.000133033 -0.000508260 -0.000829815 3 1 0.001376838 0.002066520 -0.002876329 4 1 0.002825562 -0.003118131 -0.000118809 5 6 -0.003981749 -0.001786148 -0.002062039 6 1 -0.000406547 -0.002272302 0.002504883 7 6 0.000387380 0.000453537 0.000800355 8 1 0.000138893 0.001643034 0.003342457 9 1 0.001427315 0.002657659 -0.001808291 10 6 0.001577011 0.003691065 -0.004360669 11 1 -0.000611981 -0.001621255 -0.002498884 12 6 -0.000920400 0.000512309 0.000359872 13 1 -0.000612797 0.001996337 0.003154152 14 1 0.000977923 0.002963565 -0.002639596 15 1 -0.003944791 -0.000512657 -0.001053747 16 8 -0.000419764 -0.010275403 0.012750390 17 8 -0.001802458 0.017501424 -0.006029461 18 1 0.010594403 -0.004680188 -0.001977364 19 8 -0.005610519 0.013697943 0.009550119 20 8 0.001368630 -0.020615563 -0.004215834 ------------------------------------------------------------------- Cartesian Forces: Max 0.020615563 RMS 0.005337779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021014649 RMS 0.003947987 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 --- 0.00272 0.00378 0.00407 0.00444 0.00461 Eigenvalues --- 0.00634 0.01161 0.03212 0.03590 0.03927 Eigenvalues --- 0.04521 0.04752 0.05024 0.05535 0.05601 Eigenvalues --- 0.05716 0.05752 0.07754 0.08023 0.08869 Eigenvalues --- 0.12588 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16559 0.17758 Eigenvalues --- 0.19205 0.20263 0.22003 0.25000 0.25000 Eigenvalues --- 0.28755 0.29487 0.29686 0.30071 0.33996 Eigenvalues --- 0.34001 0.34015 0.34153 0.34186 0.34187 Eigenvalues --- 0.34202 0.34270 0.34285 0.34436 0.34573 Eigenvalues --- 0.36426 0.39573 0.52670 0.61176 RFO step: Lambda=-3.94622592D-03 EMin= 2.71857252D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05380657 RMS(Int)= 0.00185980 Iteration 2 RMS(Cart)= 0.00194569 RMS(Int)= 0.00001306 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00001297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06876 -0.00357 0.00000 -0.01029 -0.01029 2.05847 R2 2.06990 -0.00373 0.00000 -0.01078 -0.01078 2.05912 R3 2.07073 -0.00418 0.00000 -0.01210 -0.01210 2.05863 R4 2.88593 -0.00691 0.00000 -0.02296 -0.02296 2.86297 R5 2.07328 -0.00328 0.00000 -0.00955 -0.00955 2.06373 R6 2.90517 -0.00744 0.00000 -0.02552 -0.02552 2.87965 R7 2.72138 -0.00995 0.00000 -0.02490 -0.02490 2.69648 R8 2.07338 -0.00371 0.00000 -0.01080 -0.01080 2.06258 R9 2.07305 -0.00350 0.00000 -0.01016 -0.01016 2.06289 R10 2.88998 -0.00776 0.00000 -0.02596 -0.02596 2.86403 R11 2.06601 -0.00298 0.00000 -0.00856 -0.00856 2.05745 R12 2.87821 -0.00666 0.00000 -0.02185 -0.02185 2.85636 R13 2.79675 -0.00963 0.00000 -0.02753 -0.02753 2.76921 R14 2.07018 -0.00372 0.00000 -0.01077 -0.01077 2.05941 R15 2.07015 -0.00405 0.00000 -0.01171 -0.01171 2.05843 R16 2.06853 -0.00409 0.00000 -0.01178 -0.01178 2.05674 R17 2.76720 -0.01744 0.00000 -0.04737 -0.04737 2.71983 R18 1.83963 -0.01173 0.00000 -0.02211 -0.02211 1.81752 R19 2.50021 -0.02101 0.00000 -0.03413 -0.03413 2.46608 A1 1.89582 0.00077 0.00000 0.00363 0.00361 1.89943 A2 1.87887 0.00071 0.00000 0.00489 0.00489 1.88376 A3 1.92749 -0.00093 0.00000 -0.00596 -0.00597 1.92151 A4 1.89773 0.00063 0.00000 0.00434 0.00434 1.90208 A5 1.94304 -0.00075 0.00000 -0.00489 -0.00491 1.93813 A6 1.91942 -0.00034 0.00000 -0.00149 -0.00149 1.91793 A7 1.91144 0.00038 0.00000 0.00058 0.00056 1.91200 A8 2.00659 -0.00162 0.00000 -0.01179 -0.01182 1.99477 A9 1.95671 0.00017 0.00000 -0.00095 -0.00097 1.95574 A10 1.91353 0.00030 0.00000 0.00063 0.00059 1.91412 A11 1.74579 0.00028 0.00000 0.01259 0.01258 1.75837 A12 1.91181 0.00077 0.00000 0.00232 0.00228 1.91409 A13 1.88877 0.00097 0.00000 0.00423 0.00423 1.89300 A14 1.89756 0.00115 0.00000 0.00416 0.00410 1.90167 A15 2.02727 -0.00343 0.00000 -0.01733 -0.01735 2.00993 A16 1.86663 -0.00032 0.00000 0.00583 0.00580 1.87242 A17 1.89850 0.00110 0.00000 0.00468 0.00468 1.90319 A18 1.87898 0.00072 0.00000 0.00015 0.00013 1.87911 A19 1.95626 -0.00003 0.00000 -0.00383 -0.00382 1.95243 A20 1.97589 -0.00073 0.00000 -0.00453 -0.00453 1.97137 A21 1.90551 -0.00036 0.00000 -0.00293 -0.00292 1.90259 A22 1.94022 0.00039 0.00000 0.00393 0.00391 1.94412 A23 1.83524 0.00000 0.00000 0.00285 0.00283 1.83806 A24 1.84121 0.00083 0.00000 0.00549 0.00548 1.84669 A25 1.93705 -0.00074 0.00000 -0.00487 -0.00488 1.93217 A26 1.91449 -0.00054 0.00000 -0.00345 -0.00346 1.91103 A27 1.93427 -0.00037 0.00000 -0.00178 -0.00178 1.93248 A28 1.88857 0.00053 0.00000 0.00227 0.00226 1.89083 A29 1.89573 0.00063 0.00000 0.00417 0.00416 1.89989 A30 1.89257 0.00055 0.00000 0.00403 0.00402 1.89659 A31 1.89220 -0.00310 0.00000 -0.01222 -0.01222 1.87998 A32 1.74325 -0.00063 0.00000 -0.00387 -0.00387 1.73939 A33 1.96502 -0.00425 0.00000 -0.01675 -0.01675 1.94827 D1 -1.00897 0.00030 0.00000 0.00709 0.00709 -1.00188 D2 1.15425 -0.00019 0.00000 -0.00034 -0.00034 1.15391 D3 -2.93029 -0.00033 0.00000 -0.00786 -0.00784 -2.93813 D4 -3.11649 0.00046 0.00000 0.00979 0.00978 -3.10671 D5 -0.95327 -0.00003 0.00000 0.00235 0.00234 -0.95093 D6 1.24537 -0.00017 0.00000 -0.00516 -0.00515 1.24022 D7 1.06219 0.00039 0.00000 0.00852 0.00851 1.07070 D8 -3.05778 -0.00010 0.00000 0.00108 0.00108 -3.05671 D9 -0.85914 -0.00025 0.00000 -0.00643 -0.00642 -0.86556 D10 3.01429 0.00049 0.00000 0.02749 0.02750 3.04178 D11 0.99277 -0.00026 0.00000 0.01614 0.01613 1.00890 D12 -1.12868 0.00029 0.00000 0.02480 0.02480 -1.10388 D13 -1.10679 0.00004 0.00000 0.02001 0.02002 -1.08676 D14 -3.12831 -0.00072 0.00000 0.00866 0.00865 -3.11965 D15 1.03343 -0.00017 0.00000 0.01732 0.01733 1.05076 D16 0.79267 0.00090 0.00000 0.03624 0.03625 0.82892 D17 -1.22885 0.00014 0.00000 0.02489 0.02488 -1.20397 D18 2.93289 0.00069 0.00000 0.03355 0.03356 2.96644 D19 -1.14115 0.00073 0.00000 0.00997 0.00999 -1.13116 D20 3.11782 0.00007 0.00000 0.00291 0.00292 3.12074 D21 1.10820 -0.00067 0.00000 -0.00462 -0.00465 1.10355 D22 0.90886 0.00007 0.00000 0.01398 0.01399 0.92285 D23 3.12063 -0.00003 0.00000 0.01240 0.01242 3.13305 D24 -1.11727 0.00031 0.00000 0.01455 0.01456 -1.10271 D25 3.04396 -0.00023 0.00000 0.01095 0.01094 3.05490 D26 -1.02745 -0.00032 0.00000 0.00937 0.00937 -1.01809 D27 1.01783 0.00002 0.00000 0.01152 0.01152 1.02934 D28 -1.22243 0.00035 0.00000 0.02029 0.02027 -1.20216 D29 0.98935 0.00025 0.00000 0.01870 0.01870 1.00804 D30 3.03463 0.00060 0.00000 0.02085 0.02084 3.05547 D31 0.99692 -0.00006 0.00000 0.00039 0.00040 0.99731 D32 -1.08908 0.00009 0.00000 0.00285 0.00285 -1.08623 D33 3.10489 -0.00002 0.00000 0.00119 0.00119 3.10609 D34 -3.06605 -0.00038 0.00000 -0.00521 -0.00522 -3.07126 D35 1.13114 -0.00023 0.00000 -0.00275 -0.00276 1.12838 D36 -0.95807 -0.00033 0.00000 -0.00441 -0.00442 -0.96249 D37 -1.08572 0.00025 0.00000 0.00296 0.00297 -1.08275 D38 3.11147 0.00040 0.00000 0.00542 0.00542 3.11689 D39 1.02226 0.00030 0.00000 0.00376 0.00377 1.02602 D40 1.59456 -0.00015 0.00000 -0.02657 -0.02657 1.56799 D41 -0.50746 0.00008 0.00000 -0.02214 -0.02214 -0.52960 D42 -2.55992 -0.00074 0.00000 -0.03036 -0.03037 -2.59029 D43 2.09708 -0.00108 0.00000 -0.12918 -0.12918 1.96790 Item Value Threshold Converged? Maximum Force 0.021015 0.000450 NO RMS Force 0.003948 0.000300 NO Maximum Displacement 0.223508 0.001800 NO RMS Displacement 0.053748 0.001200 NO Predicted change in Energy=-2.046425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.340732 1.510621 1.590751 2 6 0 -1.249065 1.065568 1.186499 3 1 0 -1.610202 0.309315 1.882900 4 1 0 -1.997465 1.852246 1.098283 5 6 0 -0.971799 0.462865 -0.175541 6 1 0 -0.578336 1.232816 -0.842626 7 6 0 -0.022979 -0.729316 -0.152154 8 1 0 0.029259 -1.149247 -1.158253 9 1 0 -0.438079 -1.500186 0.499857 10 6 0 1.381245 -0.425876 0.330604 11 1 0 1.378288 0.075909 1.296827 12 6 0 2.275757 -1.644209 0.344868 13 1 0 2.326393 -2.096650 -0.645272 14 1 0 1.874264 -2.381843 1.038570 15 1 0 3.282485 -1.379149 0.662385 16 8 0 -2.173013 0.107360 -0.858757 17 8 0 -2.811082 -0.940574 -0.106287 18 1 0 -3.594321 -0.469877 0.193756 19 8 0 2.010168 0.520302 -0.594930 20 8 0 1.787618 1.757158 -0.243261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089294 0.000000 3 H 1.772016 1.089639 0.000000 4 H 1.761816 1.089379 1.773762 0.000000 5 C 2.148448 1.515018 2.160628 2.145926 0.000000 6 H 2.460683 2.143641 3.057138 2.482891 1.092081 7 C 2.855872 2.552819 2.781992 3.482334 1.523845 8 H 3.843022 3.469492 3.750180 4.267145 2.136995 9 H 3.203824 2.777097 2.561440 3.745477 2.143499 10 C 2.881527 3.142529 3.449476 4.146667 2.565708 11 H 2.258278 2.809729 3.054347 3.819751 2.800091 12 C 4.283829 4.524998 4.613294 5.572545 3.906048 13 H 5.012560 5.112622 5.260903 6.109788 4.201171 14 H 4.512470 4.654214 4.482938 5.737714 4.203154 15 H 4.726556 5.175546 5.317796 6.205626 4.711058 16 O 3.365485 2.440270 2.806105 2.627823 1.426914 17 O 3.871812 2.852332 2.638409 3.148461 2.314605 18 H 4.057069 2.973778 2.719756 2.959793 2.807847 19 O 3.359265 3.754118 4.392179 4.549963 3.011862 20 O 2.820329 3.426945 4.261688 4.016918 3.048633 6 7 8 9 10 6 H 0.000000 7 C 2.152936 0.000000 8 H 2.478511 1.091469 0.000000 9 H 3.048152 1.091635 1.758093 0.000000 10 C 2.822709 1.515577 2.137247 2.119606 0.000000 11 H 3.121549 2.170595 3.057499 2.533462 1.088753 12 C 4.222945 2.523539 2.747929 2.722071 1.511520 13 H 4.422866 2.762665 2.537232 3.051130 2.153398 14 H 4.756039 2.783559 3.122398 2.532679 2.137777 15 H 4.898302 3.465811 3.735111 3.726079 2.152562 16 O 1.951898 2.412875 2.553187 2.727642 3.785720 17 O 3.201714 2.796472 3.036069 2.512314 4.246339 18 H 3.615165 3.597422 3.926806 3.334230 4.977642 19 O 2.696179 2.427196 2.651175 3.357804 1.465404 20 O 2.496380 3.077192 3.517986 4.014504 2.293490 11 12 13 14 15 11 H 0.000000 12 C 2.161130 0.000000 13 H 3.064419 1.089791 0.000000 14 H 2.520563 1.089276 1.766658 0.000000 15 H 2.479048 1.088382 1.771690 1.769180 0.000000 16 O 4.154428 4.930342 5.014768 5.116291 5.855429 17 O 4.533518 5.155054 5.293456 5.033927 6.157497 18 H 5.122644 5.988297 6.197194 5.854463 6.952470 19 O 2.043404 2.374630 2.636469 3.333052 2.609128 20 O 2.316467 3.486183 3.911998 4.333812 3.590438 16 17 18 19 20 16 O 0.000000 17 O 1.439273 0.000000 18 H 1.860404 0.961792 0.000000 19 O 4.211785 5.061362 5.745674 0.000000 20 O 4.334428 5.333344 5.840884 1.304995 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 0.322730 -1.517048 1.581852 2 6 0 1.233002 -1.066842 1.187795 3 1 0 1.584891 -0.312213 1.890661 4 1 0 1.985172 -1.850303 1.103079 5 6 0 0.965857 -0.459377 -0.174152 6 1 0 0.581429 -1.227952 -0.848057 7 6 0 0.012318 0.729099 -0.154372 8 1 0 -0.032355 1.153125 -1.159117 9 1 0 0.418517 1.498739 0.504661 10 6 0 -1.395076 0.418296 0.314261 11 1 0 -1.399005 -0.087599 1.278335 12 6 0 -2.294325 1.633168 0.325525 13 1 0 -2.337666 2.089641 -0.663109 14 1 0 -1.901987 2.369343 1.025982 15 1 0 -3.302884 1.362952 0.632716 16 8 0 2.171879 -0.096420 -0.844865 17 8 0 2.799062 0.950692 -0.082169 18 1 0 3.581326 0.481681 0.223011 19 8 0 -2.011926 -0.526289 -0.620975 20 8 0 -1.787868 -1.763786 -0.272535 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5313773 0.9580018 0.8107236 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 499.6249764924 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 = 499.6125342443 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000175 0.002406 -0.003879 Ang= 0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864697781 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000797193 0.000203116 0.000030560 2 6 0.000234569 0.001009866 0.000926008 3 1 0.000181906 0.000046305 0.000274339 4 1 -0.000045713 0.000196936 0.000265130 5 6 -0.001545634 0.000465378 -0.002813016 6 1 0.000243119 -0.000017849 0.000438167 7 6 -0.000015526 -0.000172384 0.000538985 8 1 0.000262249 -0.000304788 0.000033356 9 1 -0.000169644 0.000219292 -0.000253459 10 6 0.002356151 0.000063900 -0.002959088 11 1 0.000141449 -0.000587223 0.000133454 12 6 0.000146804 -0.000415429 0.000694937 13 1 0.000033228 -0.000082798 0.000016917 14 1 0.000183070 -0.000099718 -0.000115341 15 1 0.000162193 -0.000328119 -0.000000376 16 8 0.000271037 -0.004965687 0.004077634 17 8 -0.001153663 0.005668535 -0.004105478 18 1 -0.000573194 -0.002207463 0.001098490 19 8 -0.001909751 0.003724863 0.004266350 20 8 0.001994544 -0.002416735 -0.002547570 ------------------------------------------------------------------- Cartesian Forces: Max 0.005668535 RMS 0.001731636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006928762 RMS 0.001347971 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= -1.88D-03 DEPred=-2.05D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 5.0454D-01 5.7826D-01 Trust test= 9.16D-01 RLast= 1.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00380 0.00406 0.00457 0.00461 Eigenvalues --- 0.00641 0.01161 0.03307 0.03691 0.03942 Eigenvalues --- 0.04560 0.04817 0.05043 0.05586 0.05634 Eigenvalues --- 0.05753 0.05788 0.07736 0.07905 0.08694 Eigenvalues --- 0.12473 0.15687 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16158 0.16551 0.17584 Eigenvalues --- 0.19111 0.20268 0.22241 0.23883 0.25052 Eigenvalues --- 0.28950 0.29573 0.29872 0.31099 0.33988 Eigenvalues --- 0.34007 0.34045 0.34154 0.34185 0.34197 Eigenvalues --- 0.34212 0.34265 0.34374 0.34456 0.35108 Eigenvalues --- 0.36956 0.41784 0.52581 0.58318 RFO step: Lambda=-6.83305716D-04 EMin= 2.74906477D-03 Quartic linear search produced a step of -0.06687. Iteration 1 RMS(Cart)= 0.02163664 RMS(Int)= 0.00026233 Iteration 2 RMS(Cart)= 0.00031815 RMS(Int)= 0.00001134 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 -0.00057 0.00069 -0.00406 -0.00337 2.05510 R2 2.05912 0.00008 0.00072 -0.00240 -0.00168 2.05744 R3 2.05863 0.00015 0.00081 -0.00253 -0.00172 2.05691 R4 2.86297 0.00200 0.00154 0.00068 0.00221 2.86518 R5 2.06373 -0.00019 0.00064 -0.00285 -0.00221 2.06152 R6 2.87965 0.00229 0.00171 0.00119 0.00290 2.88254 R7 2.69648 0.00109 0.00167 -0.00350 -0.00183 2.69464 R8 2.06258 0.00010 0.00072 -0.00236 -0.00164 2.06094 R9 2.06289 -0.00024 0.00068 -0.00314 -0.00246 2.06043 R10 2.86403 0.00269 0.00174 0.00215 0.00389 2.86792 R11 2.05745 -0.00015 0.00057 -0.00250 -0.00192 2.05552 R12 2.85636 0.00106 0.00146 -0.00204 -0.00058 2.85578 R13 2.76921 -0.00020 0.00184 -0.00726 -0.00541 2.76380 R14 2.05941 0.00002 0.00072 -0.00257 -0.00185 2.05756 R15 2.05843 -0.00007 0.00078 -0.00305 -0.00227 2.05616 R16 2.05674 0.00007 0.00079 -0.00268 -0.00189 2.05485 R17 2.71983 -0.00333 0.00317 -0.02003 -0.01686 2.70297 R18 1.81752 -0.00027 0.00148 -0.00585 -0.00437 1.81315 R19 2.46608 -0.00332 0.00228 -0.01333 -0.01105 2.45503 A1 1.89943 -0.00034 -0.00024 -0.00065 -0.00089 1.89854 A2 1.88376 -0.00051 -0.00033 -0.00257 -0.00289 1.88086 A3 1.92151 0.00056 0.00040 0.00157 0.00197 1.92348 A4 1.90208 -0.00018 -0.00029 0.00042 0.00013 1.90220 A5 1.93813 0.00018 0.00033 0.00024 0.00057 1.93870 A6 1.91793 0.00025 0.00010 0.00088 0.00098 1.91891 A7 1.91200 -0.00038 -0.00004 -0.00524 -0.00527 1.90673 A8 1.99477 0.00085 0.00079 0.00254 0.00332 1.99809 A9 1.95574 -0.00039 0.00006 0.00044 0.00048 1.95623 A10 1.91412 -0.00036 -0.00004 -0.00386 -0.00390 1.91023 A11 1.75837 0.00012 -0.00084 0.00176 0.00093 1.75930 A12 1.91409 0.00006 -0.00015 0.00400 0.00384 1.91794 A13 1.89300 -0.00075 -0.00028 0.00050 0.00021 1.89320 A14 1.90167 -0.00142 -0.00027 -0.00557 -0.00584 1.89582 A15 2.00993 0.00379 0.00116 0.01355 0.01470 2.02463 A16 1.87242 0.00049 -0.00039 -0.00273 -0.00314 1.86929 A17 1.90319 -0.00146 -0.00031 -0.00477 -0.00512 1.89807 A18 1.87911 -0.00082 -0.00001 -0.00202 -0.00202 1.87709 A19 1.95243 0.00010 0.00026 -0.00198 -0.00179 1.95064 A20 1.97137 -0.00086 0.00030 -0.00543 -0.00516 1.96620 A21 1.90259 0.00141 0.00020 0.01105 0.01125 1.91384 A22 1.94412 -0.00001 -0.00026 -0.00631 -0.00660 1.93752 A23 1.83806 -0.00022 -0.00019 0.00259 0.00240 1.84046 A24 1.84669 -0.00035 -0.00037 0.00151 0.00116 1.84785 A25 1.93217 -0.00003 0.00033 -0.00157 -0.00124 1.93092 A26 1.91103 0.00022 0.00023 0.00038 0.00061 1.91165 A27 1.93248 0.00047 0.00012 0.00257 0.00269 1.93517 A28 1.89083 -0.00017 -0.00015 -0.00097 -0.00112 1.88971 A29 1.89989 -0.00022 -0.00028 -0.00015 -0.00042 1.89947 A30 1.89659 -0.00030 -0.00027 -0.00032 -0.00059 1.89600 A31 1.87998 0.00693 0.00082 0.02279 0.02360 1.90358 A32 1.73939 0.00457 0.00026 0.02559 0.02585 1.76524 A33 1.94827 0.00564 0.00112 0.01689 0.01801 1.96628 D1 -1.00188 0.00014 -0.00047 0.02552 0.02505 -0.97683 D2 1.15391 -0.00002 0.00002 0.01821 0.01823 1.17214 D3 -2.93813 0.00042 0.00052 0.02615 0.02667 -2.91146 D4 -3.10671 0.00007 -0.00065 0.02513 0.02448 -3.08223 D5 -0.95093 -0.00009 -0.00016 0.01782 0.01766 -0.93326 D6 1.24022 0.00035 0.00034 0.02576 0.02610 1.26632 D7 1.07070 0.00001 -0.00057 0.02387 0.02330 1.09400 D8 -3.05671 -0.00015 -0.00007 0.01656 0.01649 -3.04022 D9 -0.86556 0.00029 0.00043 0.02450 0.02493 -0.84063 D10 3.04178 -0.00018 -0.00184 0.00004 -0.00180 3.03999 D11 1.00890 0.00043 -0.00108 0.00605 0.00497 1.01386 D12 -1.10388 -0.00003 -0.00166 0.00361 0.00197 -1.10191 D13 -1.08676 -0.00035 -0.00134 -0.00801 -0.00935 -1.09612 D14 -3.11965 0.00026 -0.00058 -0.00200 -0.00259 -3.12224 D15 1.05076 -0.00020 -0.00116 -0.00444 -0.00558 1.04517 D16 0.82892 -0.00036 -0.00242 -0.00586 -0.00830 0.82062 D17 -1.20397 0.00025 -0.00166 0.00014 -0.00154 -1.20550 D18 2.96644 -0.00021 -0.00224 -0.00230 -0.00453 2.96191 D19 -1.13116 -0.00038 -0.00067 0.00372 0.00305 -1.12810 D20 3.12074 0.00016 -0.00020 0.00863 0.00844 3.12918 D21 1.10355 0.00049 0.00031 0.01061 0.01092 1.11447 D22 0.92285 0.00023 -0.00094 0.00279 0.00186 0.92471 D23 3.13305 -0.00040 -0.00083 -0.01185 -0.01266 3.12038 D24 -1.10271 -0.00043 -0.00097 -0.00603 -0.00701 -1.10972 D25 3.05490 0.00079 -0.00073 0.00928 0.00854 3.06344 D26 -1.01809 0.00016 -0.00063 -0.00535 -0.00598 -1.02407 D27 1.02934 0.00013 -0.00077 0.00046 -0.00033 1.02902 D28 -1.20216 0.00015 -0.00136 0.00247 0.00112 -1.20104 D29 1.00804 -0.00048 -0.00125 -0.01216 -0.01341 0.99464 D30 3.05547 -0.00051 -0.00139 -0.00635 -0.00775 3.04772 D31 0.99731 0.00050 -0.00003 0.00798 0.00794 1.00525 D32 -1.08623 0.00058 -0.00019 0.00991 0.00971 -1.07653 D33 3.10609 0.00052 -0.00008 0.00846 0.00837 3.11445 D34 -3.07126 -0.00007 0.00035 -0.00429 -0.00392 -3.07519 D35 1.12838 0.00002 0.00018 -0.00236 -0.00216 1.12622 D36 -0.96249 -0.00005 0.00030 -0.00381 -0.00350 -0.96599 D37 -1.08275 -0.00052 -0.00020 -0.00345 -0.00364 -1.08639 D38 3.11689 -0.00044 -0.00036 -0.00152 -0.00188 3.11501 D39 1.02602 -0.00050 -0.00025 -0.00297 -0.00322 1.02280 D40 1.56799 0.00059 0.00178 0.01925 0.02103 1.58901 D41 -0.52960 -0.00013 0.00148 0.01442 0.01589 -0.51372 D42 -2.59029 0.00014 0.00203 0.01969 0.02174 -2.56855 D43 1.96790 0.00004 0.00864 -0.04039 -0.03175 1.93615 Item Value Threshold Converged? Maximum Force 0.006929 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.129689 0.001800 NO RMS Displacement 0.021579 0.001200 NO Predicted change in Energy=-3.539108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.365733 1.541557 1.582322 2 6 0 -1.262239 1.067420 1.189697 3 1 0 -1.594644 0.307780 1.895269 4 1 0 -2.032009 1.832180 1.103921 5 6 0 -0.981043 0.461654 -0.171480 6 1 0 -0.593469 1.235012 -0.836151 7 6 0 -0.016689 -0.720021 -0.150498 8 1 0 0.034426 -1.142208 -1.154770 9 1 0 -0.426205 -1.492099 0.501440 10 6 0 1.392986 -0.420028 0.324939 11 1 0 1.395119 0.076297 1.292836 12 6 0 2.274620 -1.647281 0.343359 13 1 0 2.321242 -2.101097 -0.645272 14 1 0 1.864398 -2.379471 1.035835 15 1 0 3.283300 -1.395050 0.661702 16 8 0 -2.178924 0.098175 -0.854328 17 8 0 -2.835282 -0.942418 -0.124765 18 1 0 -3.611017 -0.480381 0.199823 19 8 0 2.033323 0.518761 -0.595748 20 8 0 1.856246 1.758449 -0.249913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087512 0.000000 3 H 1.769283 1.088751 0.000000 4 H 1.757784 1.088467 1.772376 0.000000 5 C 2.149563 1.516189 2.161396 2.146979 0.000000 6 H 2.448438 2.139954 3.053320 2.487949 1.090910 7 C 2.870407 2.557824 2.780553 3.485515 1.525377 8 H 3.854140 3.472797 3.749542 4.268351 2.137851 9 H 3.221030 2.779171 2.558822 3.740644 2.139584 10 C 2.919233 3.163942 3.452763 4.172511 2.580661 11 H 2.308981 2.838047 3.058626 3.855389 2.817600 12 C 4.321479 4.538200 4.604550 5.588574 3.913056 13 H 5.044893 5.123275 5.252732 6.122184 4.206811 14 H 4.543853 4.656242 4.463733 5.737999 4.198349 15 H 4.773536 5.196582 5.311840 6.234026 4.725057 16 O 3.362779 2.440859 2.818794 2.619752 1.425944 17 O 3.896530 2.870841 2.680058 3.138998 2.326327 18 H 4.065883 2.981996 2.749817 2.942549 2.818165 19 O 3.397878 3.788083 4.405885 4.597920 3.044614 20 O 2.888134 3.503562 4.314497 4.117867 3.120584 6 7 8 9 10 6 H 0.000000 7 C 2.150570 0.000000 8 H 2.479303 1.090604 0.000000 9 H 3.042082 1.090335 1.754319 0.000000 10 C 2.834306 1.517636 2.134659 2.118949 0.000000 11 H 3.135233 2.170377 3.054016 2.530492 1.087735 12 C 4.233768 2.520675 2.741890 2.709894 1.511214 13 H 4.434140 2.760089 2.531518 3.038798 2.151502 14 H 4.754990 2.774824 3.111008 2.513935 2.137059 15 H 4.918346 3.464860 3.730775 3.714233 2.153454 16 O 1.950999 2.416626 2.554943 2.727472 3.797071 17 O 3.205151 2.827470 3.055494 2.549104 4.284083 18 H 3.622349 3.619302 3.944894 3.355231 5.005931 19 O 2.733285 2.436264 2.658367 3.361050 1.462539 20 O 2.572696 3.108148 3.542825 4.042298 2.300179 11 12 13 14 15 11 H 0.000000 12 C 2.155399 0.000000 13 H 3.058596 1.088814 0.000000 14 H 2.513378 1.088075 1.764177 0.000000 15 H 2.475564 1.087381 1.769813 1.767015 0.000000 16 O 4.169482 4.931037 5.013182 5.104890 5.862078 17 O 4.576424 5.179485 5.310668 5.049664 6.185503 18 H 5.154218 6.001915 6.207463 5.855393 6.970047 19 O 2.042016 2.373159 2.636097 3.330218 2.608888 20 O 2.328594 3.482241 3.907509 4.333082 3.579397 16 17 18 19 20 16 O 0.000000 17 O 1.430350 0.000000 18 H 1.869987 0.959480 0.000000 19 O 4.241083 5.104918 5.787037 0.000000 20 O 4.405046 5.414866 5.924997 1.299148 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 0.344802 -1.556008 1.569579 2 6 0 1.245809 -1.081582 1.187755 3 1 0 1.574886 -0.328462 1.901826 4 1 0 2.013939 -1.848004 1.102113 5 6 0 0.977229 -0.464410 -0.170843 6 1 0 0.592619 -1.231395 -0.844559 7 6 0 0.016285 0.720011 -0.148282 8 1 0 -0.025602 1.150136 -1.149608 9 1 0 0.422933 1.485748 0.512865 10 6 0 -1.398007 0.420650 0.313649 11 1 0 -1.409300 -0.083164 1.277604 12 6 0 -2.276077 1.650414 0.334657 13 1 0 -2.313500 2.112032 -0.650748 14 1 0 -1.869164 2.375948 1.036034 15 1 0 -3.288000 1.398807 0.643045 16 8 0 2.181569 -0.099307 -0.841352 17 8 0 2.835239 0.933578 -0.098544 18 1 0 3.606989 0.466664 0.228557 19 8 0 -2.033838 -0.509000 -0.619352 20 8 0 -1.863224 -1.751871 -0.281792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5332965 0.9410214 0.7987976 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.1532788927 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.1408490129 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001740 -0.001171 0.004534 Ang= -0.57 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) = -497.864980577 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000739108 0.000315184 0.000390218 2 6 0.000153128 -0.000210200 0.000119874 3 1 -0.000210125 -0.000434045 0.000742219 4 1 -0.000573116 0.000495288 -0.000038493 5 6 -0.000118785 0.000188051 -0.000577154 6 1 0.000133132 0.000516584 -0.000538538 7 6 -0.000285177 0.000121077 0.000028932 8 1 -0.000100786 -0.000282194 -0.000708703 9 1 -0.000215818 -0.000685133 0.000429277 10 6 0.000314640 0.000677459 -0.000169071 11 1 -0.000163247 0.000536581 0.000824285 12 6 0.000124746 -0.000345785 -0.000052011 13 1 0.000176328 -0.000424194 -0.000625901 14 1 -0.000184338 -0.000510881 0.000420664 15 1 0.000684898 0.000074990 0.000157385 16 8 -0.000652464 -0.000802714 -0.000259971 17 8 0.002574041 -0.000292883 -0.001111448 18 1 -0.001649507 0.001144512 0.000886682 19 8 -0.000219718 -0.001272601 -0.000267786 20 8 -0.000526940 0.001190903 0.000349540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574041 RMS 0.000649827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183953 RMS 0.000528824 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= -2.83D-04 DEPred=-3.54D-04 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1248D-01 Trust test= 7.99D-01 RLast= 1.04D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00375 0.00401 0.00441 0.00461 Eigenvalues --- 0.00659 0.01162 0.03232 0.03679 0.04041 Eigenvalues --- 0.04551 0.04814 0.04989 0.05572 0.05624 Eigenvalues --- 0.05741 0.05785 0.07736 0.07905 0.08838 Eigenvalues --- 0.12615 0.15185 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16046 0.16863 0.17743 Eigenvalues --- 0.19324 0.20293 0.22591 0.24920 0.26073 Eigenvalues --- 0.28910 0.29562 0.29747 0.30571 0.33987 Eigenvalues --- 0.34007 0.34057 0.34155 0.34186 0.34197 Eigenvalues --- 0.34212 0.34269 0.34402 0.34832 0.36174 Eigenvalues --- 0.37445 0.42097 0.54133 0.59587 RFO step: Lambda=-1.09831852D-04 EMin= 2.73589659D-03 Quartic linear search produced a step of -0.15650. Iteration 1 RMS(Cart)= 0.02674400 RMS(Int)= 0.00045073 Iteration 2 RMS(Cart)= 0.00048591 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05510 0.00089 0.00053 0.00120 0.00172 2.05682 R2 2.05744 0.00085 0.00026 0.00167 0.00193 2.05937 R3 2.05691 0.00076 0.00027 0.00146 0.00173 2.05863 R4 2.86518 0.00113 -0.00035 0.00425 0.00391 2.86909 R5 2.06152 0.00074 0.00035 0.00123 0.00157 2.06309 R6 2.88254 0.00046 -0.00045 0.00269 0.00224 2.88478 R7 2.69464 -0.00001 0.00029 -0.00023 0.00006 2.69470 R8 2.06094 0.00076 0.00026 0.00147 0.00173 2.06267 R9 2.06043 0.00082 0.00038 0.00135 0.00174 2.06217 R10 2.86792 0.00038 -0.00061 0.00276 0.00215 2.87007 R11 2.05552 0.00098 0.00030 0.00185 0.00215 2.05767 R12 2.85578 0.00144 0.00009 0.00413 0.00422 2.86000 R13 2.76380 -0.00043 0.00085 -0.00237 -0.00152 2.76227 R14 2.05756 0.00075 0.00029 0.00138 0.00167 2.05923 R15 2.05616 0.00068 0.00036 0.00108 0.00144 2.05760 R16 2.05485 0.00070 0.00030 0.00125 0.00155 2.05640 R17 2.70297 -0.00115 0.00264 -0.00742 -0.00478 2.69819 R18 1.81315 0.00218 0.00068 0.00234 0.00302 1.81618 R19 2.45503 0.00130 0.00173 -0.00134 0.00039 2.45542 A1 1.89854 -0.00019 0.00014 -0.00153 -0.00139 1.89715 A2 1.88086 0.00002 0.00045 -0.00091 -0.00046 1.88041 A3 1.92348 -0.00002 -0.00031 0.00054 0.00023 1.92372 A4 1.90220 -0.00013 -0.00002 -0.00049 -0.00051 1.90169 A5 1.93870 0.00033 -0.00009 0.00199 0.00190 1.94061 A6 1.91891 -0.00003 -0.00015 0.00028 0.00013 1.91904 A7 1.90673 0.00007 0.00083 -0.00088 -0.00006 1.90667 A8 1.99809 -0.00052 -0.00052 -0.00138 -0.00190 1.99619 A9 1.95623 0.00044 -0.00008 0.00149 0.00142 1.95765 A10 1.91023 0.00028 0.00061 0.00048 0.00109 1.91132 A11 1.75930 -0.00010 -0.00015 0.00061 0.00046 1.75976 A12 1.91794 -0.00011 -0.00060 -0.00008 -0.00068 1.91725 A13 1.89320 0.00015 -0.00003 -0.00065 -0.00068 1.89252 A14 1.89582 0.00060 0.00091 0.00111 0.00203 1.89785 A15 2.02463 -0.00126 -0.00230 0.00004 -0.00226 2.02236 A16 1.86929 -0.00022 0.00049 -0.00082 -0.00033 1.86896 A17 1.89807 0.00059 0.00080 0.00051 0.00131 1.89938 A18 1.87709 0.00020 0.00032 -0.00026 0.00006 1.87715 A19 1.95064 -0.00014 0.00028 -0.00214 -0.00186 1.94878 A20 1.96620 0.00047 0.00081 0.00092 0.00173 1.96794 A21 1.91384 -0.00084 -0.00176 -0.00136 -0.00312 1.91072 A22 1.93752 -0.00006 0.00103 0.00028 0.00132 1.93884 A23 1.84046 0.00009 -0.00038 -0.00037 -0.00075 1.83971 A24 1.84785 0.00045 -0.00018 0.00282 0.00264 1.85049 A25 1.93092 0.00023 0.00019 0.00090 0.00109 1.93202 A26 1.91165 0.00008 -0.00010 0.00071 0.00061 1.91226 A27 1.93517 0.00006 -0.00042 0.00114 0.00072 1.93589 A28 1.88971 -0.00013 0.00018 -0.00086 -0.00068 1.88903 A29 1.89947 -0.00017 0.00007 -0.00120 -0.00113 1.89834 A30 1.89600 -0.00008 0.00009 -0.00079 -0.00069 1.89531 A31 1.90358 -0.00149 -0.00369 0.00301 -0.00069 1.90290 A32 1.76524 -0.00008 -0.00405 0.00812 0.00408 1.76932 A33 1.96628 -0.00050 -0.00282 0.00454 0.00172 1.96800 D1 -0.97683 0.00003 -0.00392 0.00800 0.00408 -0.97275 D2 1.17214 0.00008 -0.00285 0.00697 0.00412 1.17626 D3 -2.91146 -0.00012 -0.00417 0.00698 0.00281 -2.90865 D4 -3.08223 0.00007 -0.00383 0.00826 0.00443 -3.07780 D5 -0.93326 0.00011 -0.00276 0.00723 0.00446 -0.92880 D6 1.26632 -0.00009 -0.00408 0.00724 0.00316 1.26948 D7 1.09400 0.00003 -0.00365 0.00739 0.00374 1.09774 D8 -3.04022 0.00008 -0.00258 0.00636 0.00378 -3.03644 D9 -0.84063 -0.00012 -0.00390 0.00637 0.00247 -0.83816 D10 3.03999 0.00018 0.00028 0.02244 0.02272 3.06271 D11 1.01386 0.00004 -0.00078 0.02317 0.02239 1.03625 D12 -1.10191 0.00018 -0.00031 0.02262 0.02231 -1.07960 D13 -1.09612 0.00011 0.00146 0.02067 0.02213 -1.07399 D14 -3.12224 -0.00003 0.00040 0.02139 0.02180 -3.10044 D15 1.04517 0.00012 0.00087 0.02085 0.02172 1.06689 D16 0.82062 0.00009 0.00130 0.02159 0.02289 0.84351 D17 -1.20550 -0.00006 0.00024 0.02232 0.02256 -1.18295 D18 2.96191 0.00009 0.00071 0.02177 0.02248 2.98439 D19 -1.12810 0.00021 -0.00048 0.00168 0.00120 -1.12690 D20 3.12918 0.00000 -0.00132 0.00175 0.00043 3.12961 D21 1.11447 -0.00023 -0.00171 0.00094 -0.00077 1.11370 D22 0.92471 -0.00004 -0.00029 0.01729 0.01700 0.94171 D23 3.12038 0.00016 0.00198 0.01668 0.01866 3.13904 D24 -1.10972 0.00046 0.00110 0.01988 0.02097 -1.08875 D25 3.06344 -0.00027 -0.00134 0.01686 0.01553 3.07897 D26 -1.02407 -0.00008 0.00094 0.01625 0.01718 -1.00689 D27 1.02902 0.00023 0.00005 0.01945 0.01950 1.04851 D28 -1.20104 -0.00012 -0.00017 0.01602 0.01585 -1.18519 D29 0.99464 0.00008 0.00210 0.01540 0.01750 1.01213 D30 3.04772 0.00038 0.00121 0.01860 0.01981 3.06754 D31 1.00525 -0.00019 -0.00124 0.00071 -0.00053 1.00473 D32 -1.07653 -0.00022 -0.00152 0.00077 -0.00074 -1.07727 D33 3.11445 -0.00021 -0.00131 0.00057 -0.00073 3.11372 D34 -3.07519 -0.00005 0.00061 -0.00121 -0.00060 -3.07578 D35 1.12622 -0.00008 0.00034 -0.00115 -0.00082 1.12540 D36 -0.96599 -0.00006 0.00055 -0.00135 -0.00081 -0.96680 D37 -1.08639 0.00028 0.00057 0.00003 0.00060 -1.08579 D38 3.11501 0.00025 0.00029 0.00009 0.00038 3.11540 D39 1.02280 0.00026 0.00050 -0.00011 0.00040 1.02320 D40 1.58901 -0.00053 -0.00329 -0.02385 -0.02714 1.56187 D41 -0.51372 0.00003 -0.00249 -0.02038 -0.02286 -0.53658 D42 -2.56855 -0.00016 -0.00340 -0.02182 -0.02523 -2.59378 D43 1.93615 -0.00036 0.00497 -0.07096 -0.06599 1.87016 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.113013 0.001800 NO RMS Displacement 0.026784 0.001200 NO Predicted change in Energy=-6.585994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.353644 1.556573 1.553288 2 6 0 -1.253209 1.076987 1.171916 3 1 0 -1.579299 0.324797 1.889885 4 1 0 -2.024973 1.840848 1.084453 5 6 0 -0.981478 0.457035 -0.187100 6 1 0 -0.595833 1.223835 -0.861782 7 6 0 -0.018907 -0.727451 -0.158103 8 1 0 0.043740 -1.145994 -1.164240 9 1 0 -0.436520 -1.502866 0.486233 10 6 0 1.385523 -0.428189 0.336560 11 1 0 1.373639 0.050610 1.314444 12 6 0 2.277960 -1.650509 0.339556 13 1 0 2.337835 -2.086082 -0.657507 14 1 0 1.867676 -2.399864 1.014612 15 1 0 3.282740 -1.397155 0.671834 16 8 0 -2.183280 0.087973 -0.860059 17 8 0 -2.835375 -0.942192 -0.116955 18 1 0 -3.578436 -0.462899 0.259627 19 8 0 2.023026 0.534703 -0.559595 20 8 0 1.807221 1.767069 -0.208851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088424 0.000000 3 H 1.769972 1.089773 0.000000 4 H 1.758966 1.089381 1.773628 0.000000 5 C 2.152234 1.518257 2.165351 2.149574 0.000000 6 H 2.449884 2.142343 3.057311 2.492183 1.091742 7 C 2.873617 2.558994 2.781422 3.487751 1.526562 8 H 3.853147 3.475824 3.758346 4.272871 2.139060 9 H 3.241240 2.791556 2.572263 3.749863 2.142795 10 C 2.905926 3.150601 3.430741 4.164055 2.580801 11 H 2.304013 2.823845 3.020953 3.848170 2.822480 12 C 4.322482 4.538856 4.602586 5.591035 3.917019 13 H 5.039901 5.123221 5.257897 6.122850 4.207917 14 H 4.569225 4.674736 4.480124 5.756842 4.209947 15 H 4.767049 5.190982 5.299829 6.231110 4.728567 16 O 3.365799 2.443788 2.825433 2.622739 1.425976 17 O 3.897760 2.870805 2.685218 3.137745 2.323724 18 H 4.018844 2.934314 2.697175 2.898419 2.791063 19 O 3.340217 3.745119 4.361280 4.560176 3.028502 20 O 2.796208 3.427676 4.237141 4.045218 3.081153 6 7 8 9 10 6 H 0.000000 7 C 2.153027 0.000000 8 H 2.473182 1.091520 0.000000 9 H 3.045887 1.091255 1.755583 0.000000 10 C 2.844464 1.518773 2.137294 2.120654 0.000000 11 H 3.160892 2.170935 3.056856 2.525054 1.088874 12 C 4.238366 2.524935 2.740013 2.722446 1.513446 13 H 4.427605 2.765775 2.530497 3.057013 2.154919 14 H 4.766647 2.780542 3.105853 2.528459 2.140030 15 H 4.925941 3.469606 3.731671 3.725388 2.156557 16 O 1.951967 2.417059 2.564142 2.719273 3.799299 17 O 3.203435 2.824943 3.070448 2.536277 4.276197 18 H 3.605350 3.593708 3.951478 3.317306 4.964677 19 O 2.724819 2.433869 2.666066 3.360775 1.461733 20 O 2.548742 3.091917 3.536746 4.026163 2.300969 11 12 13 14 15 11 H 0.000000 12 C 2.159168 0.000000 13 H 3.063285 1.089698 0.000000 14 H 2.517696 1.088837 1.765075 0.000000 15 H 2.480652 1.088201 1.770484 1.767860 0.000000 16 O 4.169117 4.935996 5.020759 5.110182 5.867681 17 O 4.555257 5.182308 5.325673 5.052122 6.185509 18 H 5.089143 5.976134 6.203074 5.829405 6.936749 19 O 2.041585 2.376681 2.641440 3.333758 2.614455 20 O 2.335520 3.493163 3.915306 4.343253 3.600705 16 17 18 19 20 16 O 0.000000 17 O 1.427821 0.000000 18 H 1.871795 0.961080 0.000000 19 O 4.240620 5.097177 5.748278 0.000000 20 O 4.378074 5.376080 5.847865 1.299354 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 0.320704 -1.584815 1.521257 2 6 0 1.225945 -1.099210 1.161546 3 1 0 1.542003 -0.360191 1.897457 4 1 0 1.998494 -1.861992 1.071644 5 6 0 0.974232 -0.454920 -0.189984 6 1 0 0.597991 -1.209271 -0.883740 7 6 0 0.011961 0.729612 -0.153789 8 1 0 -0.035900 1.166072 -1.153102 9 1 0 0.420610 1.493092 0.510246 10 6 0 -1.399637 0.422675 0.315098 11 1 0 -1.402156 -0.073488 1.284357 12 6 0 -2.291385 1.645443 0.326988 13 1 0 -2.336597 2.098766 -0.662909 14 1 0 -1.890522 2.382325 1.021163 15 1 0 -3.301001 1.386990 0.640131 16 8 0 2.185840 -0.074858 -0.838805 17 8 0 2.827651 0.941388 -0.068095 18 1 0 3.564933 0.454879 0.310584 19 8 0 -2.024606 -0.523592 -0.607212 20 8 0 -1.814543 -1.762183 -0.275418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5312149 0.9499657 0.8018524 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.7550285925 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.7425468635 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003047 0.001603 -0.002586 Ang= -0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865029923 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000069559 -0.000015877 -0.000029580 2 6 -0.000093913 -0.000104163 -0.000031981 3 1 -0.000010889 -0.000159420 0.000249740 4 1 -0.000237656 0.000111907 -0.000054995 5 6 0.000444476 0.000304357 0.000142180 6 1 -0.000013636 0.000051326 -0.000003794 7 6 -0.000022371 -0.000105598 -0.000060818 8 1 -0.000030844 -0.000076699 -0.000164118 9 1 -0.000134908 -0.000032467 0.000112104 10 6 -0.000183168 0.000520283 0.000240341 11 1 -0.000093371 -0.000083930 0.000325275 12 6 -0.000064082 0.000266756 -0.000261027 13 1 0.000022260 -0.000038394 -0.000143229 14 1 -0.000142662 -0.000035535 0.000122346 15 1 0.000143143 0.000086223 0.000058105 16 8 -0.000240116 -0.000230679 -0.000065643 17 8 0.000657262 -0.000326822 -0.000255686 18 1 -0.000640721 0.000403430 0.000236725 19 8 0.000796684 -0.001247508 -0.000888183 20 8 -0.000225047 0.000712813 0.000472240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247508 RMS 0.000326813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840942 RMS 0.000202343 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= -4.93D-05 DEPred=-6.59D-05 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5494D-01 Trust test= 7.49D-01 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00290 0.00382 0.00403 0.00460 0.00515 Eigenvalues --- 0.00692 0.01167 0.03254 0.03727 0.04026 Eigenvalues --- 0.04546 0.04817 0.05162 0.05555 0.05616 Eigenvalues --- 0.05738 0.05777 0.07876 0.07892 0.08827 Eigenvalues --- 0.12671 0.15052 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16149 0.17466 0.17751 Eigenvalues --- 0.19310 0.20374 0.23348 0.25178 0.25781 Eigenvalues --- 0.28644 0.29121 0.29731 0.31153 0.33960 Eigenvalues --- 0.34008 0.34076 0.34090 0.34178 0.34187 Eigenvalues --- 0.34203 0.34269 0.34423 0.34558 0.34837 Eigenvalues --- 0.37177 0.42023 0.52444 0.59288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.28549766D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78527 0.21473 Iteration 1 RMS(Cart)= 0.01075849 RMS(Int)= 0.00003391 Iteration 2 RMS(Cart)= 0.00005169 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05682 0.00004 -0.00037 0.00075 0.00038 2.05720 R2 2.05937 0.00028 -0.00042 0.00127 0.00085 2.06022 R3 2.05863 0.00025 -0.00037 0.00113 0.00076 2.05939 R4 2.86909 0.00010 -0.00084 0.00140 0.00056 2.86965 R5 2.06309 0.00003 -0.00034 0.00065 0.00031 2.06340 R6 2.88478 0.00006 -0.00048 0.00069 0.00021 2.88499 R7 2.69470 0.00027 -0.00001 0.00043 0.00042 2.69513 R8 2.06267 0.00018 -0.00037 0.00099 0.00061 2.06329 R9 2.06217 0.00014 -0.00037 0.00094 0.00057 2.06274 R10 2.87007 0.00025 -0.00046 0.00107 0.00061 2.87068 R11 2.05767 0.00026 -0.00046 0.00132 0.00085 2.05853 R12 2.86000 -0.00025 -0.00091 0.00077 -0.00013 2.85986 R13 2.76227 0.00015 0.00033 -0.00018 0.00015 2.76242 R14 2.05923 0.00015 -0.00036 0.00090 0.00054 2.05978 R15 2.05760 0.00015 -0.00031 0.00085 0.00054 2.05814 R16 2.05640 0.00017 -0.00033 0.00091 0.00057 2.05697 R17 2.69819 -0.00007 0.00103 -0.00149 -0.00046 2.69773 R18 1.81618 0.00079 -0.00065 0.00218 0.00153 1.81771 R19 2.45542 0.00084 -0.00008 0.00134 0.00125 2.45668 A1 1.89715 -0.00003 0.00030 -0.00071 -0.00041 1.89674 A2 1.88041 0.00009 0.00010 0.00040 0.00050 1.88091 A3 1.92372 -0.00010 -0.00005 -0.00054 -0.00059 1.92312 A4 1.90169 -0.00001 0.00011 -0.00008 0.00003 1.90172 A5 1.94061 0.00011 -0.00041 0.00112 0.00071 1.94132 A6 1.91904 -0.00006 -0.00003 -0.00021 -0.00024 1.91880 A7 1.90667 0.00001 0.00001 0.00135 0.00137 1.90803 A8 1.99619 0.00013 0.00041 -0.00068 -0.00028 1.99591 A9 1.95765 -0.00006 -0.00030 -0.00056 -0.00086 1.95678 A10 1.91132 0.00004 -0.00023 0.00170 0.00146 1.91278 A11 1.75976 0.00004 -0.00010 0.00031 0.00021 1.75997 A12 1.91725 -0.00017 0.00015 -0.00187 -0.00173 1.91553 A13 1.89252 -0.00005 0.00015 0.00023 0.00038 1.89290 A14 1.89785 -0.00029 -0.00044 -0.00092 -0.00136 1.89649 A15 2.02236 0.00044 0.00049 0.00012 0.00061 2.02297 A16 1.86896 0.00007 0.00007 -0.00012 -0.00005 1.86891 A17 1.89938 -0.00016 -0.00028 0.00067 0.00039 1.89977 A18 1.87715 -0.00002 -0.00001 -0.00002 -0.00003 1.87712 A19 1.94878 -0.00007 0.00040 -0.00028 0.00012 1.94891 A20 1.96794 -0.00010 -0.00037 -0.00055 -0.00092 1.96702 A21 1.91072 0.00042 0.00067 0.00012 0.00079 1.91151 A22 1.93884 0.00008 -0.00028 0.00024 -0.00005 1.93880 A23 1.83971 0.00017 0.00016 0.00253 0.00270 1.84241 A24 1.85049 -0.00050 -0.00057 -0.00195 -0.00251 1.84798 A25 1.93202 0.00003 -0.00024 0.00060 0.00036 1.93238 A26 1.91226 -0.00015 -0.00013 -0.00056 -0.00069 1.91157 A27 1.93589 -0.00005 -0.00016 -0.00009 -0.00025 1.93564 A28 1.88903 0.00007 0.00015 0.00018 0.00032 1.88935 A29 1.89834 0.00002 0.00024 -0.00018 0.00006 1.89840 A30 1.89531 0.00008 0.00015 0.00006 0.00021 1.89552 A31 1.90290 0.00003 0.00015 -0.00106 -0.00091 1.90198 A32 1.76932 -0.00005 -0.00088 0.00024 -0.00063 1.76868 A33 1.96800 -0.00065 -0.00037 -0.00201 -0.00238 1.96562 D1 -0.97275 -0.00002 -0.00088 0.00573 0.00486 -0.96789 D2 1.17626 0.00013 -0.00088 0.00851 0.00763 1.18388 D3 -2.90865 -0.00005 -0.00060 0.00489 0.00428 -2.90437 D4 -3.07780 0.00001 -0.00095 0.00625 0.00530 -3.07251 D5 -0.92880 0.00015 -0.00096 0.00903 0.00807 -0.92073 D6 1.26948 -0.00002 -0.00068 0.00540 0.00473 1.27420 D7 1.09774 -0.00001 -0.00080 0.00576 0.00496 1.10270 D8 -3.03644 0.00013 -0.00081 0.00854 0.00773 -3.02871 D9 -0.83816 -0.00004 -0.00053 0.00492 0.00439 -0.83378 D10 3.06271 -0.00018 -0.00488 -0.00644 -0.01132 3.05139 D11 1.03625 -0.00009 -0.00481 -0.00593 -0.01074 1.02552 D12 -1.07960 -0.00013 -0.00479 -0.00528 -0.01007 -1.08967 D13 -1.07399 -0.00005 -0.00475 -0.00384 -0.00859 -1.08258 D14 -3.10044 0.00005 -0.00468 -0.00334 -0.00802 -3.10846 D15 1.06689 0.00001 -0.00466 -0.00269 -0.00735 1.05954 D16 0.84351 -0.00007 -0.00491 -0.00356 -0.00847 0.83503 D17 -1.18295 0.00003 -0.00484 -0.00305 -0.00790 -1.19084 D18 2.98439 -0.00001 -0.00483 -0.00240 -0.00723 2.97716 D19 -1.12690 0.00007 -0.00026 0.00495 0.00469 -1.12222 D20 3.12961 0.00005 -0.00009 0.00344 0.00335 3.13296 D21 1.11370 0.00005 0.00017 0.00209 0.00225 1.11595 D22 0.94171 0.00002 -0.00365 -0.00508 -0.00873 0.93298 D23 3.13904 -0.00001 -0.00401 -0.00542 -0.00942 3.12962 D24 -1.08875 -0.00042 -0.00450 -0.00810 -0.01261 -1.10135 D25 3.07897 0.00013 -0.00333 -0.00415 -0.00748 3.07149 D26 -1.00689 0.00010 -0.00369 -0.00449 -0.00818 -1.01506 D27 1.04851 -0.00030 -0.00419 -0.00717 -0.01136 1.03715 D28 -1.18519 0.00012 -0.00340 -0.00395 -0.00735 -1.19254 D29 1.01213 0.00009 -0.00376 -0.00429 -0.00805 1.00409 D30 3.06754 -0.00032 -0.00425 -0.00697 -0.01123 3.05631 D31 1.00473 0.00008 0.00011 0.00037 0.00048 1.00521 D32 -1.07727 0.00007 0.00016 0.00014 0.00030 -1.07697 D33 3.11372 0.00010 0.00016 0.00048 0.00063 3.11435 D34 -3.07578 -0.00002 0.00013 -0.00024 -0.00011 -3.07589 D35 1.12540 -0.00003 0.00018 -0.00047 -0.00030 1.12510 D36 -0.96680 -0.00001 0.00017 -0.00013 0.00004 -0.96676 D37 -1.08579 -0.00005 -0.00013 0.00179 0.00166 -1.08413 D38 3.11540 -0.00006 -0.00008 0.00155 0.00147 3.11687 D39 1.02320 -0.00004 -0.00008 0.00189 0.00181 1.02501 D40 1.56187 0.00019 0.00583 -0.00296 0.00287 1.56474 D41 -0.53658 -0.00005 0.00491 -0.00414 0.00077 -0.53581 D42 -2.59378 0.00001 0.00542 -0.00470 0.00072 -2.59306 D43 1.87016 0.00013 0.01417 -0.00562 0.00855 1.87871 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.044130 0.001800 NO RMS Displacement 0.010752 0.001200 NO Predicted change in Energy=-1.353634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.362694 1.555098 1.564212 2 6 0 -1.258734 1.071193 1.179435 3 1 0 -1.579905 0.312663 1.893625 4 1 0 -2.036375 1.830008 1.095138 5 6 0 -0.980762 0.460973 -0.183051 6 1 0 -0.595129 1.232500 -0.852598 7 6 0 -0.017578 -0.723247 -0.157930 8 1 0 0.041184 -1.142399 -1.164401 9 1 0 -0.433714 -1.498266 0.488344 10 6 0 1.388911 -0.424551 0.332199 11 1 0 1.380312 0.061647 1.306965 12 6 0 2.276293 -1.650413 0.343047 13 1 0 2.333227 -2.094020 -0.650955 14 1 0 1.863321 -2.392694 1.024705 15 1 0 3.282738 -1.398428 0.672309 16 8 0 -2.180120 0.092445 -0.861115 17 8 0 -2.832684 -0.940011 -0.122084 18 1 0 -3.582310 -0.463494 0.247003 19 8 0 2.030615 0.525783 -0.574427 20 8 0 1.821809 1.762443 -0.232203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088626 0.000000 3 H 1.770243 1.090223 0.000000 4 H 1.759776 1.089784 1.774340 0.000000 5 C 2.152219 1.518554 2.166461 2.149964 0.000000 6 H 2.449299 2.143723 3.059023 2.495572 1.091906 7 C 2.876758 2.559107 2.779003 3.487812 1.526673 8 H 3.858100 3.476110 3.754552 4.272817 2.139678 9 H 3.238143 2.785747 2.562818 3.743545 2.142114 10 C 2.916331 3.156752 3.434444 4.171054 2.581663 11 H 2.309684 2.828429 3.028211 3.853014 2.820333 12 C 4.327909 4.539064 4.596545 5.592681 3.917032 13 H 5.048864 5.125533 5.251630 6.127011 4.210635 14 H 4.564129 4.665799 4.464278 5.748373 4.206055 15 H 4.775770 5.194340 5.297616 6.236548 4.729317 16 O 3.365205 2.443511 2.827958 2.620442 1.426199 17 O 3.894870 2.866393 2.683604 3.128696 2.322948 18 H 4.021900 2.936613 2.706180 2.892991 2.794215 19 O 3.370636 3.767402 4.378647 4.585723 3.037394 20 O 2.835869 3.458366 4.265286 4.080684 3.090412 6 7 8 9 10 6 H 0.000000 7 C 2.154315 0.000000 8 H 2.478358 1.091845 0.000000 9 H 3.046517 1.091556 1.756057 0.000000 10 C 2.843584 1.519097 2.138103 2.121134 0.000000 11 H 3.152296 2.171652 3.057882 2.528667 1.089326 12 C 4.240969 2.524373 2.743391 2.718161 1.513375 13 H 4.436402 2.765570 2.534299 3.051047 2.155332 14 H 4.765529 2.779111 3.110564 2.522707 2.139677 15 H 4.927978 3.469473 3.734532 3.722341 2.156546 16 O 1.952433 2.415867 2.559495 2.720540 3.798587 17 O 3.203140 2.823667 3.063740 2.537583 4.277141 18 H 3.606767 3.597048 3.947490 3.323049 4.972103 19 O 2.733378 2.434879 2.662468 3.361424 1.461810 20 O 2.550945 3.093140 3.532382 4.029739 2.299759 11 12 13 14 15 11 H 0.000000 12 C 2.159415 0.000000 13 H 3.064050 1.089986 0.000000 14 H 2.517292 1.089121 1.765745 0.000000 15 H 2.480692 1.088504 1.771002 1.768472 0.000000 16 O 4.168716 4.934287 5.019472 5.107020 5.866592 17 O 4.560135 5.179060 5.319594 5.047561 6.183816 18 H 5.101657 5.978397 6.201493 5.829367 6.941459 19 O 2.044004 2.374437 2.638333 3.332075 2.612422 20 O 2.335950 3.490710 3.912699 4.341279 3.597715 16 17 18 19 20 16 O 0.000000 17 O 1.427575 0.000000 18 H 1.871665 0.961890 0.000000 19 O 4.242671 5.099494 5.758328 0.000000 20 O 4.381765 5.383278 5.864208 1.300017 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 0.337079 -1.574022 1.544874 2 6 0 1.237612 -1.085898 1.176253 3 1 0 1.550443 -0.335741 1.902881 4 1 0 2.016125 -1.843857 1.092321 5 6 0 0.975694 -0.459914 -0.182257 6 1 0 0.597880 -1.223569 -0.865153 7 6 0 0.012379 0.724146 -0.154752 8 1 0 -0.034535 1.154913 -1.156932 9 1 0 0.420968 1.491555 0.505273 10 6 0 -1.399788 0.420113 0.315359 11 1 0 -1.402666 -0.077318 1.284475 12 6 0 -2.287136 1.645962 0.329964 13 1 0 -2.332367 2.101037 -0.659445 14 1 0 -1.882128 2.380226 1.024952 15 1 0 -3.297394 1.390407 0.644462 16 8 0 2.182956 -0.083837 -0.841900 17 8 0 2.826889 0.939868 -0.083382 18 1 0 3.572093 0.458955 0.288941 19 8 0 -2.030889 -0.519542 -0.609654 20 8 0 -1.826214 -1.760118 -0.279320 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5310077 0.9468436 0.8014078 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.5169544078 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.5044854992 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002018 -0.000793 0.000367 Ang= 0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865042600 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000033378 -0.000002955 -0.000027045 2 6 0.000044470 -0.000021031 -0.000044092 3 1 0.000057542 0.000045925 -0.000046153 4 1 0.000010466 -0.000023125 -0.000002433 5 6 0.000214040 0.000040539 0.000058502 6 1 0.000002391 -0.000023557 0.000124337 7 6 0.000051348 -0.000041810 0.000052932 8 1 0.000017228 0.000056443 0.000047170 9 1 -0.000009947 0.000051093 -0.000027538 10 6 -0.000051642 0.000020698 -0.000089690 11 1 0.000016582 -0.000008344 -0.000082918 12 6 -0.000009151 -0.000057067 0.000021036 13 1 -0.000020764 0.000050310 0.000037239 14 1 0.000018934 0.000007967 -0.000009178 15 1 -0.000031012 0.000009451 -0.000011669 16 8 -0.000156528 0.000016619 -0.000130702 17 8 -0.000165632 -0.000048333 0.000068443 18 1 0.000012686 -0.000058854 -0.000041434 19 8 0.000109980 -0.000453463 -0.000020532 20 8 -0.000144370 0.000439494 0.000123724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453463 RMS 0.000104481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473562 RMS 0.000083037 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= -1.27D-05 DEPred=-1.35D-05 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 8.4853D-01 1.3538D-01 Trust test= 9.37D-01 RLast= 4.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00293 0.00363 0.00440 0.00462 0.00489 Eigenvalues --- 0.00705 0.01158 0.03239 0.03961 0.04024 Eigenvalues --- 0.04536 0.04816 0.05431 0.05559 0.05642 Eigenvalues --- 0.05743 0.05781 0.07874 0.07938 0.08809 Eigenvalues --- 0.12672 0.15037 0.15977 0.16000 0.16000 Eigenvalues --- 0.16004 0.16088 0.16124 0.17190 0.17755 Eigenvalues --- 0.19296 0.20412 0.24016 0.24948 0.26132 Eigenvalues --- 0.28968 0.29708 0.30105 0.31139 0.33820 Eigenvalues --- 0.34002 0.34039 0.34142 0.34183 0.34202 Eigenvalues --- 0.34269 0.34283 0.34452 0.34844 0.35474 Eigenvalues --- 0.37894 0.42501 0.51940 0.58158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.29203991D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87653 0.10941 0.01406 Iteration 1 RMS(Cart)= 0.00444683 RMS(Int)= 0.00001935 Iteration 2 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 0.00002 -0.00007 0.00022 0.00015 2.05735 R2 2.06022 -0.00008 -0.00013 0.00017 0.00004 2.06026 R3 2.05939 -0.00002 -0.00012 0.00027 0.00016 2.05955 R4 2.86965 -0.00014 -0.00012 -0.00005 -0.00017 2.86948 R5 2.06340 -0.00009 -0.00006 -0.00008 -0.00014 2.06326 R6 2.88499 -0.00009 -0.00006 -0.00010 -0.00016 2.88484 R7 2.69513 0.00033 -0.00005 0.00090 0.00084 2.69597 R8 2.06329 -0.00006 -0.00010 0.00011 0.00001 2.06330 R9 2.06274 -0.00005 -0.00009 0.00013 0.00004 2.06278 R10 2.87068 -0.00011 -0.00011 0.00001 -0.00010 2.87058 R11 2.05853 -0.00008 -0.00014 0.00018 0.00004 2.05857 R12 2.85986 -0.00003 -0.00004 -0.00002 -0.00006 2.85980 R13 2.76242 -0.00009 0.00000 -0.00022 -0.00022 2.76220 R14 2.05978 -0.00006 -0.00009 0.00010 0.00001 2.05979 R15 2.05814 -0.00002 -0.00009 0.00019 0.00010 2.05824 R16 2.05697 -0.00003 -0.00009 0.00018 0.00009 2.05706 R17 2.69773 0.00016 0.00012 0.00000 0.00013 2.69785 R18 1.81771 -0.00006 -0.00023 0.00056 0.00033 1.81804 R19 2.45668 0.00047 -0.00016 0.00111 0.00095 2.45762 A1 1.89674 0.00002 0.00007 -0.00024 -0.00017 1.89657 A2 1.88091 0.00003 -0.00006 0.00028 0.00023 1.88114 A3 1.92312 -0.00006 0.00007 -0.00061 -0.00054 1.92258 A4 1.90172 0.00001 0.00000 0.00020 0.00020 1.90192 A5 1.94132 0.00000 -0.00011 0.00036 0.00024 1.94156 A6 1.91880 0.00001 0.00003 0.00002 0.00004 1.91884 A7 1.90803 -0.00004 -0.00017 -0.00060 -0.00077 1.90727 A8 1.99591 -0.00011 0.00006 -0.00056 -0.00050 1.99542 A9 1.95678 0.00008 0.00009 0.00051 0.00060 1.95738 A10 1.91278 0.00004 -0.00020 0.00027 0.00007 1.91286 A11 1.75997 -0.00001 -0.00003 0.00037 0.00034 1.76031 A12 1.91553 0.00006 0.00022 0.00011 0.00033 1.91586 A13 1.89290 0.00004 -0.00004 0.00018 0.00015 1.89305 A14 1.89649 0.00004 0.00014 -0.00046 -0.00032 1.89617 A15 2.02297 -0.00016 -0.00004 -0.00048 -0.00052 2.02245 A16 1.86891 -0.00001 0.00001 0.00030 0.00031 1.86922 A17 1.89977 0.00006 -0.00007 0.00038 0.00032 1.90009 A18 1.87712 0.00005 0.00000 0.00013 0.00013 1.87725 A19 1.94891 -0.00001 0.00001 -0.00029 -0.00027 1.94863 A20 1.96702 0.00002 0.00009 -0.00002 0.00007 1.96709 A21 1.91151 -0.00001 -0.00005 0.00036 0.00031 1.91182 A22 1.93880 0.00000 -0.00001 0.00003 0.00002 1.93882 A23 1.84241 -0.00003 -0.00032 0.00038 0.00006 1.84247 A24 1.84798 0.00004 0.00027 -0.00044 -0.00017 1.84781 A25 1.93238 -0.00005 -0.00006 -0.00014 -0.00020 1.93218 A26 1.91157 0.00003 0.00008 -0.00002 0.00005 1.91162 A27 1.93564 -0.00002 0.00002 -0.00019 -0.00017 1.93547 A28 1.88935 0.00001 -0.00003 0.00022 0.00019 1.88954 A29 1.89840 0.00003 0.00001 0.00003 0.00004 1.89844 A30 1.89552 0.00000 -0.00002 0.00011 0.00010 1.89562 A31 1.90198 0.00026 0.00012 0.00068 0.00081 1.90279 A32 1.76868 0.00005 0.00002 0.00031 0.00033 1.76901 A33 1.96562 -0.00010 0.00027 -0.00106 -0.00079 1.96484 D1 -0.96789 0.00003 -0.00066 0.00457 0.00392 -0.96397 D2 1.18388 -0.00004 -0.00100 0.00407 0.00307 1.18695 D3 -2.90437 0.00002 -0.00057 0.00419 0.00363 -2.90074 D4 -3.07251 0.00005 -0.00072 0.00505 0.00433 -3.06817 D5 -0.92073 -0.00002 -0.00106 0.00454 0.00349 -0.91725 D6 1.27420 0.00004 -0.00063 0.00467 0.00404 1.27825 D7 1.10270 0.00002 -0.00067 0.00456 0.00389 1.10660 D8 -3.02871 -0.00004 -0.00101 0.00405 0.00304 -3.02566 D9 -0.83378 0.00002 -0.00058 0.00418 0.00360 -0.83017 D10 3.05139 0.00009 0.00108 0.00443 0.00550 3.05690 D11 1.02552 0.00007 0.00101 0.00422 0.00523 1.03075 D12 -1.08967 0.00008 0.00093 0.00474 0.00567 -1.08400 D13 -1.08258 -0.00001 0.00075 0.00345 0.00420 -1.07839 D14 -3.10846 -0.00004 0.00068 0.00324 0.00392 -3.10454 D15 1.05954 -0.00002 0.00060 0.00376 0.00436 1.06390 D16 0.83503 0.00002 0.00072 0.00408 0.00481 0.83984 D17 -1.19084 -0.00001 0.00066 0.00387 0.00453 -1.18631 D18 2.97716 0.00001 0.00058 0.00439 0.00497 2.98212 D19 -1.12222 0.00001 -0.00060 0.00177 0.00118 -1.12104 D20 3.13296 0.00003 -0.00042 0.00205 0.00163 3.13458 D21 1.11595 -0.00003 -0.00027 0.00152 0.00125 1.11720 D22 0.93298 -0.00001 0.00084 -0.00105 -0.00021 0.93277 D23 3.12962 -0.00001 0.00090 -0.00125 -0.00035 3.12927 D24 -1.10135 0.00005 0.00126 -0.00157 -0.00031 -1.10166 D25 3.07149 -0.00003 0.00071 -0.00084 -0.00014 3.07135 D26 -1.01506 -0.00003 0.00077 -0.00104 -0.00027 -1.01534 D27 1.03715 0.00002 0.00113 -0.00137 -0.00024 1.03691 D28 -1.19254 0.00001 0.00069 -0.00022 0.00046 -1.19208 D29 1.00409 0.00002 0.00075 -0.00042 0.00033 1.00442 D30 3.05631 0.00007 0.00111 -0.00075 0.00036 3.05666 D31 1.00521 0.00001 -0.00005 0.00023 0.00017 1.00539 D32 -1.07697 0.00001 -0.00003 0.00005 0.00003 -1.07695 D33 3.11435 0.00000 -0.00007 0.00005 -0.00002 3.11433 D34 -3.07589 0.00001 0.00002 -0.00014 -0.00012 -3.07602 D35 1.12510 0.00000 0.00005 -0.00031 -0.00027 1.12484 D36 -0.96676 0.00000 0.00001 -0.00032 -0.00031 -0.96707 D37 -1.08413 -0.00001 -0.00021 0.00008 -0.00013 -1.08426 D38 3.11687 -0.00001 -0.00019 -0.00009 -0.00028 3.11659 D39 1.02501 -0.00002 -0.00023 -0.00010 -0.00032 1.02468 D40 1.56474 -0.00007 0.00003 -0.00593 -0.00590 1.55884 D41 -0.53581 -0.00003 0.00023 -0.00600 -0.00578 -0.54159 D42 -2.59306 -0.00003 0.00027 -0.00601 -0.00575 -2.59881 D43 1.87871 0.00007 -0.00013 0.01525 0.01512 1.89383 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.019242 0.001800 NO RMS Displacement 0.004443 0.001200 NO Predicted change in Energy=-2.454898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.357461 1.558967 1.558211 2 6 0 -1.254201 1.072030 1.178703 3 1 0 -1.569722 0.313967 1.895932 4 1 0 -2.034352 1.828622 1.096575 5 6 0 -0.980580 0.460246 -0.183861 6 1 0 -0.596372 1.231312 -0.854633 7 6 0 -0.017277 -0.723790 -0.159666 8 1 0 0.043058 -1.141122 -1.166807 9 1 0 -0.434329 -1.499811 0.484847 10 6 0 1.388167 -0.425082 0.333287 11 1 0 1.377355 0.059481 1.308871 12 6 0 2.276276 -1.650381 0.343782 13 1 0 2.335192 -2.092185 -0.650916 14 1 0 1.862613 -2.394041 1.023603 15 1 0 3.281996 -1.398080 0.675161 16 8 0 -2.182037 0.091165 -0.858842 17 8 0 -2.834716 -0.939345 -0.117071 18 1 0 -3.591138 -0.464900 0.241111 19 8 0 2.031178 0.526955 -0.570435 20 8 0 1.814754 1.763224 -0.229632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088704 0.000000 3 H 1.770213 1.090243 0.000000 4 H 1.760052 1.089867 1.774551 0.000000 5 C 2.151809 1.518463 2.166570 2.149978 0.000000 6 H 2.446682 2.143027 3.058519 2.496353 1.091831 7 C 2.877118 2.558551 2.777141 3.487340 1.526591 8 H 3.857022 3.475967 3.754826 4.272927 2.139719 9 H 3.242551 2.787112 2.563215 3.743360 2.141817 10 C 2.912749 3.152489 3.425955 4.168384 2.581126 11 H 2.306559 2.822638 3.015736 3.848983 2.819347 12 C 4.325658 4.535734 4.589067 5.590319 3.916665 13 H 5.045942 5.122842 5.246367 6.125305 4.210391 14 H 4.565173 4.663930 4.458161 5.746525 4.205791 15 H 4.771746 5.189614 5.287775 6.233198 4.728727 16 O 3.365362 2.444292 2.830786 2.619966 1.426645 17 O 3.896783 2.867522 2.687597 3.126525 2.324034 18 H 4.035771 2.950000 2.726020 2.900973 2.802054 19 O 3.361812 3.761690 4.369761 4.582771 3.037199 20 O 2.820749 3.446686 4.251241 4.071697 3.084436 6 7 8 9 10 6 H 0.000000 7 C 2.154241 0.000000 8 H 2.476846 1.091851 0.000000 9 H 3.046226 1.091575 1.756279 0.000000 10 C 2.844853 1.519046 2.138297 2.121203 0.000000 11 H 3.154288 2.171430 3.057904 2.528360 1.089349 12 C 4.241752 2.524364 2.743808 2.718446 1.513342 13 H 4.436350 2.765491 2.534668 3.051411 2.155167 14 H 4.766295 2.779182 3.111026 2.523063 2.139728 15 H 4.929068 3.469410 3.734915 3.722585 2.156431 16 O 1.953020 2.416440 2.562113 2.718673 3.799215 17 O 3.204050 2.825994 3.069893 2.537378 4.277854 18 H 3.611982 3.605569 3.955615 3.331049 4.980317 19 O 2.735125 2.435008 2.662849 3.361566 1.461694 20 O 2.546976 3.089737 3.528801 4.026941 2.299465 11 12 13 14 15 11 H 0.000000 12 C 2.159417 0.000000 13 H 3.063966 1.089994 0.000000 14 H 2.517266 1.089176 1.765917 0.000000 15 H 2.480672 1.088550 1.771073 1.768615 0.000000 16 O 4.167643 4.935163 5.021515 5.106764 5.867425 17 O 4.557686 5.180752 5.323719 5.047988 6.184840 18 H 5.108914 5.986856 6.210085 5.837575 6.949762 19 O 2.043968 2.374165 2.637953 3.331905 2.611860 20 O 2.336889 3.492064 3.913122 4.342320 3.600736 16 17 18 19 20 16 O 0.000000 17 O 1.427643 0.000000 18 H 1.872076 0.962063 0.000000 19 O 4.245500 5.102206 5.766526 0.000000 20 O 4.377902 5.379045 5.865987 1.300518 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 0.330649 -1.578169 1.537215 2 6 0 1.231956 -1.086977 1.174374 3 1 0 1.538836 -0.337525 1.904290 4 1 0 2.012981 -1.842719 1.092743 5 6 0 0.974893 -0.459051 -0.184065 6 1 0 0.598767 -1.222040 -0.868515 7 6 0 0.011464 0.724832 -0.157515 8 1 0 -0.036645 1.154066 -1.160303 9 1 0 0.420749 1.493078 0.501135 10 6 0 -1.399867 0.420628 0.314827 11 1 0 -1.400900 -0.075448 1.284667 12 6 0 -2.287937 1.645916 0.329077 13 1 0 -2.334777 2.099473 -0.660963 14 1 0 -1.882471 2.381387 1.022606 15 1 0 -3.297615 1.389938 0.645254 16 8 0 2.184460 -0.082279 -0.840044 17 8 0 2.828199 0.939234 -0.078286 18 1 0 3.580192 0.460415 0.283381 19 8 0 -2.031972 -0.520505 -0.607812 20 8 0 -1.819789 -1.760769 -0.279071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5320812 0.9474900 0.8015788 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.5611679672 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.5487000985 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 0.000300 -0.000106 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865043640 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000062626 -0.000006416 -0.000050313 2 6 -0.000028653 -0.000004304 0.000053792 3 1 -0.000009969 0.000064488 -0.000078756 4 1 0.000049642 -0.000078849 0.000017710 5 6 -0.000059214 -0.000015818 0.000169707 6 1 -0.000061121 -0.000054724 0.000012532 7 6 -0.000037522 -0.000022947 -0.000019966 8 1 0.000031849 0.000023868 0.000063835 9 1 0.000008073 0.000047345 -0.000025558 10 6 -0.000022193 -0.000055496 -0.000064800 11 1 0.000026973 -0.000041288 -0.000097002 12 6 0.000015446 -0.000050677 0.000031396 13 1 -0.000012555 0.000029920 0.000052002 14 1 0.000037108 0.000035654 -0.000040620 15 1 -0.000052340 -0.000017533 -0.000019026 16 8 0.000037538 0.000183374 -0.000171483 17 8 -0.000174761 -0.000062527 0.000203175 18 1 0.000282340 -0.000034069 -0.000105460 19 8 -0.000012730 -0.000000651 0.000135841 20 8 0.000044714 0.000060651 -0.000067007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282340 RMS 0.000079152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347421 RMS 0.000070165 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= -1.04D-06 DEPred=-2.45D-06 R= 4.24D-01 Trust test= 4.24D-01 RLast= 2.60D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00248 0.00333 0.00439 0.00462 0.00668 Eigenvalues --- 0.00702 0.01181 0.03233 0.04009 0.04023 Eigenvalues --- 0.04608 0.04853 0.05474 0.05602 0.05646 Eigenvalues --- 0.05745 0.05781 0.07829 0.07968 0.08809 Eigenvalues --- 0.12631 0.15638 0.15780 0.16000 0.16002 Eigenvalues --- 0.16017 0.16080 0.16112 0.16872 0.17758 Eigenvalues --- 0.19326 0.20455 0.24346 0.26056 0.28597 Eigenvalues --- 0.29223 0.29771 0.30675 0.31501 0.33936 Eigenvalues --- 0.34000 0.34086 0.34165 0.34192 0.34216 Eigenvalues --- 0.34271 0.34290 0.34451 0.35144 0.36806 Eigenvalues --- 0.38188 0.42997 0.53438 0.56797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.32248419D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63546 0.37018 0.00100 -0.00665 Iteration 1 RMS(Cart)= 0.00227473 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05735 -0.00007 -0.00004 -0.00004 -0.00008 2.05727 R2 2.06026 -0.00009 0.00000 -0.00016 -0.00016 2.06010 R3 2.05955 -0.00009 -0.00004 -0.00008 -0.00012 2.05943 R4 2.86948 -0.00005 0.00009 -0.00022 -0.00013 2.86935 R5 2.06326 -0.00007 0.00006 -0.00022 -0.00016 2.06311 R6 2.88484 0.00001 0.00007 -0.00006 0.00001 2.88485 R7 2.69597 -0.00011 -0.00030 0.00038 0.00008 2.69605 R8 2.06330 -0.00007 0.00001 -0.00012 -0.00011 2.06319 R9 2.06278 -0.00005 0.00000 -0.00008 -0.00008 2.06270 R10 2.87058 -0.00001 0.00005 -0.00006 -0.00001 2.87057 R11 2.05857 -0.00011 0.00000 -0.00018 -0.00018 2.05840 R12 2.85980 -0.00001 0.00005 -0.00005 0.00000 2.85981 R13 2.76220 0.00001 0.00007 -0.00010 -0.00003 2.76217 R14 2.05979 -0.00006 0.00001 -0.00011 -0.00010 2.05969 R15 2.05824 -0.00006 -0.00003 -0.00006 -0.00008 2.05816 R16 2.05706 -0.00006 -0.00002 -0.00006 -0.00007 2.05699 R17 2.69785 0.00007 -0.00008 0.00025 0.00016 2.69802 R18 1.81804 -0.00028 -0.00009 -0.00014 -0.00023 1.81781 R19 2.45762 0.00003 -0.00034 0.00062 0.00028 2.45791 A1 1.89657 0.00003 0.00005 0.00014 0.00019 1.89676 A2 1.88114 0.00000 -0.00008 0.00011 0.00003 1.88116 A3 1.92258 -0.00001 0.00019 -0.00031 -0.00011 1.92247 A4 1.90192 -0.00002 -0.00008 -0.00003 -0.00011 1.90181 A5 1.94156 -0.00001 -0.00007 0.00011 0.00004 1.94160 A6 1.91884 0.00000 -0.00002 -0.00001 -0.00003 1.91881 A7 1.90727 0.00000 0.00029 -0.00031 -0.00002 1.90725 A8 1.99542 0.00007 0.00017 -0.00003 0.00014 1.99556 A9 1.95738 -0.00002 -0.00021 0.00021 -0.00001 1.95737 A10 1.91286 0.00000 -0.00001 0.00022 0.00021 1.91307 A11 1.76031 0.00000 -0.00012 -0.00007 -0.00019 1.76012 A12 1.91586 -0.00005 -0.00014 -0.00003 -0.00016 1.91570 A13 1.89305 -0.00001 -0.00006 0.00018 0.00013 1.89318 A14 1.89617 -0.00008 0.00012 -0.00048 -0.00036 1.89581 A15 2.02245 0.00018 0.00018 0.00024 0.00042 2.02286 A16 1.86922 0.00003 -0.00012 0.00016 0.00004 1.86926 A17 1.90009 -0.00009 -0.00010 -0.00013 -0.00024 1.89985 A18 1.87725 -0.00003 -0.00005 0.00004 -0.00001 1.87724 A19 1.94863 0.00001 0.00009 -0.00008 0.00000 1.94864 A20 1.96709 -0.00004 -0.00002 -0.00006 -0.00008 1.96701 A21 1.91182 0.00007 -0.00013 0.00055 0.00042 1.91224 A22 1.93882 0.00000 0.00000 -0.00016 -0.00016 1.93866 A23 1.84247 -0.00002 -0.00001 -0.00008 -0.00009 1.84238 A24 1.84781 -0.00003 0.00007 -0.00015 -0.00009 1.84772 A25 1.93218 -0.00002 0.00008 -0.00022 -0.00014 1.93205 A26 1.91162 0.00002 -0.00002 0.00014 0.00013 1.91174 A27 1.93547 0.00000 0.00007 -0.00008 -0.00002 1.93546 A28 1.88954 0.00000 -0.00007 0.00010 0.00003 1.88957 A29 1.89844 0.00000 -0.00002 0.00003 0.00000 1.89844 A30 1.89562 -0.00001 -0.00004 0.00003 -0.00001 1.89561 A31 1.90279 -0.00035 -0.00030 -0.00023 -0.00053 1.90226 A32 1.76901 -0.00019 -0.00010 -0.00045 -0.00055 1.76846 A33 1.96484 0.00024 0.00029 0.00016 0.00045 1.96528 D1 -0.96397 -0.00001 -0.00137 0.00284 0.00147 -0.96251 D2 1.18695 0.00004 -0.00105 0.00288 0.00183 1.18878 D3 -2.90074 0.00001 -0.00128 0.00299 0.00171 -2.89903 D4 -3.06817 -0.00004 -0.00152 0.00280 0.00128 -3.06689 D5 -0.91725 0.00001 -0.00120 0.00284 0.00164 -0.91560 D6 1.27825 -0.00002 -0.00143 0.00295 0.00153 1.27977 D7 1.10660 -0.00001 -0.00137 0.00278 0.00142 1.10801 D8 -3.02566 0.00004 -0.00104 0.00282 0.00178 -3.02389 D9 -0.83017 0.00001 -0.00127 0.00293 0.00166 -0.82851 D10 3.05690 -0.00003 -0.00192 0.00132 -0.00060 3.05630 D11 1.03075 -0.00002 -0.00182 0.00130 -0.00052 1.03022 D12 -1.08400 -0.00004 -0.00197 0.00146 -0.00051 -1.08452 D13 -1.07839 0.00001 -0.00143 0.00107 -0.00036 -1.07874 D14 -3.10454 0.00003 -0.00133 0.00105 -0.00029 -3.10482 D15 1.06390 0.00001 -0.00149 0.00121 -0.00028 1.06362 D16 0.83984 -0.00001 -0.00165 0.00109 -0.00056 0.83928 D17 -1.18631 0.00000 -0.00155 0.00106 -0.00048 -1.18680 D18 2.98212 -0.00002 -0.00170 0.00123 -0.00048 2.98165 D19 -1.12104 -0.00003 -0.00039 0.00010 -0.00030 -1.12134 D20 3.13458 -0.00001 -0.00057 0.00041 -0.00017 3.13442 D21 1.11720 0.00001 -0.00045 0.00020 -0.00025 1.11695 D22 0.93277 -0.00001 0.00014 -0.00182 -0.00168 0.93109 D23 3.12927 -0.00003 0.00020 -0.00215 -0.00195 3.12732 D24 -1.10166 -0.00004 0.00018 -0.00202 -0.00183 -1.10350 D25 3.07135 0.00002 0.00011 -0.00152 -0.00141 3.06994 D26 -1.01534 0.00001 0.00017 -0.00185 -0.00168 -1.01701 D27 1.03691 0.00000 0.00015 -0.00171 -0.00156 1.03535 D28 -1.19208 0.00000 -0.00010 -0.00138 -0.00149 -1.19357 D29 1.00442 -0.00002 -0.00005 -0.00171 -0.00176 1.00266 D30 3.05666 -0.00003 -0.00006 -0.00158 -0.00164 3.05503 D31 1.00539 0.00002 -0.00006 0.00000 -0.00007 1.00532 D32 -1.07695 0.00002 -0.00001 -0.00009 -0.00010 -1.07705 D33 3.11433 0.00001 0.00001 -0.00017 -0.00016 3.11417 D34 -3.07602 0.00001 0.00004 -0.00029 -0.00025 -3.07626 D35 1.12484 0.00001 0.00009 -0.00037 -0.00028 1.12456 D36 -0.96707 0.00000 0.00011 -0.00045 -0.00034 -0.96741 D37 -1.08426 -0.00003 0.00006 -0.00054 -0.00048 -1.08474 D38 3.11659 -0.00003 0.00011 -0.00062 -0.00051 3.11608 D39 1.02468 -0.00003 0.00013 -0.00071 -0.00057 1.02411 D40 1.55884 0.00002 0.00199 -0.00375 -0.00176 1.55708 D41 -0.54159 -0.00002 0.00196 -0.00389 -0.00193 -0.54352 D42 -2.59881 -0.00001 0.00193 -0.00360 -0.00167 -2.60048 D43 1.89383 -0.00010 -0.00590 -0.00387 -0.00977 1.88406 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.010963 0.001800 NO RMS Displacement 0.002276 0.001200 NO Predicted change in Energy=-1.088840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.359617 1.559528 1.558658 2 6 0 -1.255460 1.071152 1.179011 3 1 0 -1.569589 0.312090 1.895668 4 1 0 -2.037019 1.826260 1.097445 5 6 0 -0.980782 0.460877 -0.183943 6 1 0 -0.596766 1.232790 -0.853716 7 6 0 -0.017134 -0.722902 -0.160551 8 1 0 0.043502 -1.139529 -1.167902 9 1 0 -0.434353 -1.499304 0.483322 10 6 0 1.388300 -0.424789 0.332772 11 1 0 1.377415 0.060357 1.307962 12 6 0 2.275418 -1.650794 0.344710 13 1 0 2.334269 -2.093412 -0.649572 14 1 0 1.861034 -2.393551 1.025010 15 1 0 3.281200 -1.398981 0.676146 16 8 0 -2.181724 0.091963 -0.860019 17 8 0 -2.833690 -0.939884 -0.119313 18 1 0 -3.585336 -0.463833 0.246385 19 8 0 2.032858 0.526081 -0.571052 20 8 0 1.815881 1.763112 -0.232803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088659 0.000000 3 H 1.770229 1.090160 0.000000 4 H 1.759983 1.089806 1.774363 0.000000 5 C 2.151636 1.518395 2.166474 2.149852 0.000000 6 H 2.445924 2.142891 3.058298 2.496711 1.091749 7 C 2.877927 2.558614 2.776574 3.487222 1.526597 8 H 3.857660 3.475976 3.754294 4.272736 2.139775 9 H 3.243206 2.786654 2.562153 3.742334 2.141527 10 C 2.914708 3.153320 3.425601 4.169503 2.581463 11 H 2.308168 2.823184 3.015560 3.849817 2.819094 12 C 4.327037 4.535653 4.587206 5.590495 3.916819 13 H 5.047501 5.122922 5.244500 6.125688 4.210792 14 H 4.565403 4.662662 4.455077 5.745161 4.205383 15 H 4.773589 5.189963 5.286317 6.234030 4.728987 16 O 3.365088 2.444262 2.831426 2.619236 1.426688 17 O 3.896624 2.867179 2.688036 3.125178 2.323698 18 H 4.027570 2.941818 2.717615 2.892424 2.797136 19 O 3.365652 3.764686 4.371284 4.586747 3.039101 20 O 2.825521 3.450386 4.254087 4.076566 3.085373 6 7 8 9 10 6 H 0.000000 7 C 2.154341 0.000000 8 H 2.477207 1.091792 0.000000 9 H 3.046045 1.091533 1.756225 0.000000 10 C 2.845314 1.519041 2.138074 2.121158 0.000000 11 H 3.153544 2.171358 3.057606 2.528849 1.089257 12 C 4.242726 2.524296 2.744237 2.717540 1.513344 13 H 4.438047 2.765237 2.534989 3.049865 2.155031 14 H 4.766628 2.779234 3.112050 2.522282 2.139789 15 H 4.930042 3.469316 3.735039 3.721905 2.156392 16 O 1.952849 2.416342 2.561834 2.718455 3.799323 17 O 3.203699 2.825202 3.068816 2.536323 4.277254 18 H 3.608366 3.600664 3.952878 3.325212 4.974540 19 O 2.737564 2.435352 2.662334 3.361698 1.461679 20 O 2.547084 3.089568 3.527189 4.027374 2.299915 11 12 13 14 15 11 H 0.000000 12 C 2.159236 0.000000 13 H 3.063695 1.089941 0.000000 14 H 2.517065 1.089133 1.765859 0.000000 15 H 2.480576 1.088511 1.771000 1.768544 0.000000 16 O 4.167567 4.935047 5.021388 5.106369 5.867389 17 O 4.557521 5.179160 5.321616 5.046093 6.183478 18 H 5.102022 5.980551 6.204836 5.830353 6.943235 19 O 2.043820 2.374077 2.637945 3.331844 2.611460 20 O 2.337859 3.492771 3.913464 4.343038 3.601691 16 17 18 19 20 16 O 0.000000 17 O 1.427730 0.000000 18 H 1.871675 0.961942 0.000000 19 O 4.246723 5.102588 5.763006 0.000000 20 O 4.378011 5.379365 5.861916 1.300668 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 0.333276 -1.577306 1.539853 2 6 0 1.233627 -1.084962 1.176336 3 1 0 1.539140 -0.333798 1.904940 4 1 0 2.016092 -1.839258 1.095947 5 6 0 0.975357 -0.459839 -0.183091 6 1 0 0.599397 -1.224353 -0.865796 7 6 0 0.011524 0.723764 -0.158386 8 1 0 -0.036996 1.151345 -1.161795 9 1 0 0.420995 1.493043 0.498870 10 6 0 -1.399742 0.420512 0.314742 11 1 0 -1.400585 -0.075227 1.284651 12 6 0 -2.286912 1.646450 0.329375 13 1 0 -2.333803 2.099879 -0.660663 14 1 0 -1.880714 2.381691 1.022652 15 1 0 -3.296608 1.391197 0.645942 16 8 0 2.184342 -0.083768 -0.840634 17 8 0 2.827386 0.939850 -0.080955 18 1 0 3.574574 0.459730 0.288539 19 8 0 -2.033417 -0.520360 -0.607062 20 8 0 -1.820547 -1.761034 -0.279724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5312463 0.9473122 0.8015878 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.5419986825 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.5295275951 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000378 -0.000109 0.000010 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865044819 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000032016 -0.000004097 -0.000017710 2 6 -0.000011263 -0.000006848 0.000015184 3 1 -0.000001589 0.000026962 -0.000017599 4 1 0.000029521 -0.000027676 0.000009395 5 6 -0.000001617 -0.000012371 0.000003129 6 1 -0.000003189 -0.000009624 -0.000005123 7 6 -0.000013119 0.000018192 -0.000003278 8 1 0.000011636 0.000013781 0.000027676 9 1 0.000016320 0.000018319 -0.000020588 10 6 -0.000037627 0.000001696 -0.000018793 11 1 0.000014107 -0.000007769 -0.000025386 12 6 0.000015039 -0.000017937 0.000006146 13 1 -0.000003495 0.000005022 0.000021953 14 1 0.000019054 0.000027100 -0.000025305 15 1 -0.000028441 -0.000011303 -0.000013303 16 8 0.000068552 0.000055744 -0.000017683 17 8 -0.000126223 0.000028693 0.000085401 18 1 0.000094732 -0.000070980 -0.000045057 19 8 -0.000022938 0.000105134 0.000082278 20 8 0.000012558 -0.000132038 -0.000041337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132038 RMS 0.000040813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138915 RMS 0.000025400 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.18D-06 DEPred=-1.09D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 8.4853D-01 3.7764D-02 Trust test= 1.08D+00 RLast= 1.26D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00224 0.00332 0.00436 0.00465 0.00647 Eigenvalues --- 0.00749 0.01184 0.03249 0.04000 0.04045 Eigenvalues --- 0.04603 0.04849 0.05456 0.05590 0.05647 Eigenvalues --- 0.05743 0.05781 0.07854 0.07967 0.08834 Eigenvalues --- 0.12667 0.15630 0.15976 0.16000 0.16002 Eigenvalues --- 0.16064 0.16091 0.16366 0.17167 0.17765 Eigenvalues --- 0.19340 0.20473 0.24020 0.26283 0.28163 Eigenvalues --- 0.29113 0.29814 0.30965 0.31723 0.33994 Eigenvalues --- 0.34023 0.34080 0.34159 0.34198 0.34214 Eigenvalues --- 0.34261 0.34299 0.34487 0.34900 0.35823 Eigenvalues --- 0.37884 0.43345 0.53108 0.60727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.78259010D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07500 -0.06574 -0.04242 0.02332 0.00984 Iteration 1 RMS(Cart)= 0.00062366 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05727 -0.00003 -0.00003 -0.00007 -0.00011 2.05716 R2 2.06010 -0.00003 -0.00006 -0.00003 -0.00009 2.06001 R3 2.05943 -0.00004 -0.00005 -0.00007 -0.00012 2.05932 R4 2.86935 -0.00001 -0.00007 0.00003 -0.00004 2.86931 R5 2.06311 0.00000 -0.00004 0.00000 -0.00003 2.06307 R6 2.88485 -0.00003 -0.00003 -0.00005 -0.00008 2.88477 R7 2.69605 -0.00005 0.00000 -0.00007 -0.00007 2.69598 R8 2.06319 -0.00003 -0.00005 -0.00005 -0.00009 2.06310 R9 2.06270 -0.00003 -0.00004 -0.00005 -0.00009 2.06260 R10 2.87057 -0.00004 -0.00004 -0.00007 -0.00012 2.87046 R11 2.05840 -0.00003 -0.00006 -0.00002 -0.00008 2.05832 R12 2.85981 0.00000 -0.00004 0.00004 0.00000 2.85981 R13 2.76217 -0.00005 0.00001 -0.00018 -0.00017 2.76200 R14 2.05969 -0.00002 -0.00004 -0.00003 -0.00007 2.05962 R15 2.05816 -0.00004 -0.00004 -0.00009 -0.00012 2.05804 R16 2.05699 -0.00003 -0.00004 -0.00005 -0.00009 2.05689 R17 2.69802 0.00007 0.00008 0.00009 0.00017 2.69819 R18 1.81781 -0.00013 -0.00009 -0.00014 -0.00024 1.81757 R19 2.45791 -0.00014 -0.00002 -0.00014 -0.00016 2.45775 A1 1.89676 0.00000 0.00004 0.00006 0.00010 1.89686 A2 1.88116 -0.00001 -0.00001 -0.00008 -0.00008 1.88108 A3 1.92247 0.00000 0.00000 -0.00006 -0.00005 1.92242 A4 1.90181 -0.00001 0.00000 -0.00009 -0.00009 1.90171 A5 1.94160 0.00001 -0.00004 0.00019 0.00015 1.94175 A6 1.91881 0.00000 0.00000 -0.00003 -0.00003 1.91879 A7 1.90725 0.00000 -0.00005 0.00015 0.00010 1.90734 A8 1.99556 0.00003 0.00003 0.00010 0.00013 1.99569 A9 1.95737 -0.00001 0.00002 -0.00013 -0.00011 1.95726 A10 1.91307 -0.00001 -0.00004 0.00010 0.00006 1.91313 A11 1.76012 0.00001 -0.00002 -0.00001 -0.00004 1.76009 A12 1.91570 -0.00001 0.00005 -0.00022 -0.00016 1.91554 A13 1.89318 -0.00001 0.00000 0.00001 0.00002 1.89319 A14 1.89581 0.00000 0.00000 -0.00004 -0.00005 1.89577 A15 2.02286 0.00003 0.00003 0.00023 0.00026 2.02312 A16 1.86926 0.00001 0.00001 -0.00002 -0.00001 1.86926 A17 1.89985 -0.00002 -0.00004 -0.00014 -0.00018 1.89966 A18 1.87724 -0.00001 0.00000 -0.00005 -0.00005 1.87719 A19 1.94864 0.00001 0.00001 0.00009 0.00010 1.94874 A20 1.96701 0.00000 0.00001 -0.00002 -0.00002 1.96700 A21 1.91224 0.00000 0.00004 0.00008 0.00011 1.91235 A22 1.93866 0.00000 -0.00002 0.00001 -0.00001 1.93865 A23 1.84238 -0.00001 -0.00009 0.00002 -0.00007 1.84231 A24 1.84772 0.00000 0.00005 -0.00018 -0.00013 1.84759 A25 1.93205 0.00000 -0.00003 0.00003 0.00000 1.93205 A26 1.91174 0.00000 0.00003 -0.00001 0.00002 1.91176 A27 1.93546 0.00000 0.00000 0.00003 0.00003 1.93549 A28 1.88957 0.00000 0.00000 -0.00002 -0.00002 1.88956 A29 1.89844 0.00000 0.00001 -0.00002 -0.00001 1.89843 A30 1.89561 0.00000 0.00000 -0.00002 -0.00002 1.89559 A31 1.90226 -0.00002 0.00000 -0.00009 -0.00009 1.90217 A32 1.76846 0.00002 -0.00006 0.00017 0.00012 1.76858 A33 1.96528 0.00000 0.00009 -0.00008 0.00001 1.96529 D1 -0.96251 0.00000 -0.00005 0.00090 0.00085 -0.96166 D2 1.18878 0.00001 -0.00013 0.00123 0.00110 1.18988 D3 -2.89903 0.00000 -0.00001 0.00090 0.00089 -2.89814 D4 -3.06689 -0.00001 -0.00008 0.00074 0.00066 -3.06623 D5 -0.91560 0.00000 -0.00016 0.00107 0.00091 -0.91469 D6 1.27977 0.00000 -0.00004 0.00074 0.00070 1.28048 D7 1.10801 0.00000 -0.00006 0.00075 0.00069 1.10871 D8 -3.02389 0.00000 -0.00013 0.00108 0.00095 -3.02294 D9 -0.82851 0.00000 -0.00001 0.00075 0.00074 -0.82777 D10 3.05630 0.00000 0.00016 0.00033 0.00049 3.05679 D11 1.03022 0.00000 0.00015 0.00037 0.00051 1.03074 D12 -1.08452 -0.00001 0.00013 0.00031 0.00044 -1.08408 D13 -1.07874 0.00001 0.00008 0.00068 0.00076 -1.07798 D14 -3.10482 0.00001 0.00007 0.00072 0.00079 -3.10404 D15 1.06362 0.00000 0.00005 0.00066 0.00071 1.06434 D16 0.83928 0.00001 0.00006 0.00061 0.00067 0.83995 D17 -1.18680 0.00000 0.00005 0.00065 0.00069 -1.18610 D18 2.98165 0.00000 0.00003 0.00059 0.00062 2.98227 D19 -1.12134 0.00000 -0.00018 0.00045 0.00027 -1.12107 D20 3.13442 0.00000 -0.00011 0.00034 0.00022 3.13464 D21 1.11695 0.00001 -0.00007 0.00031 0.00023 1.11718 D22 0.93109 0.00000 -0.00001 -0.00020 -0.00021 0.93088 D23 3.12732 0.00000 -0.00002 -0.00013 -0.00015 3.12717 D24 -1.10350 0.00000 0.00007 -0.00032 -0.00025 -1.10375 D25 3.06994 0.00000 -0.00001 -0.00014 -0.00015 3.06979 D26 -1.01701 0.00001 -0.00003 -0.00007 -0.00010 -1.01711 D27 1.03535 0.00000 0.00007 -0.00026 -0.00019 1.03516 D28 -1.19357 -0.00001 -0.00002 -0.00026 -0.00028 -1.19385 D29 1.00266 0.00000 -0.00003 -0.00019 -0.00023 1.00243 D30 3.05503 0.00000 0.00006 -0.00038 -0.00032 3.05470 D31 1.00532 0.00000 -0.00001 -0.00058 -0.00059 1.00473 D32 -1.07705 0.00000 -0.00001 -0.00057 -0.00058 -1.07763 D33 3.11417 0.00000 -0.00003 -0.00056 -0.00059 3.11358 D34 -3.07626 0.00000 -0.00001 -0.00047 -0.00048 -3.07674 D35 1.12456 0.00000 -0.00001 -0.00046 -0.00047 1.12409 D36 -0.96741 0.00000 -0.00002 -0.00045 -0.00048 -0.96789 D37 -1.08474 -0.00001 -0.00010 -0.00054 -0.00064 -1.08538 D38 3.11608 -0.00001 -0.00009 -0.00054 -0.00063 3.11545 D39 1.02411 -0.00001 -0.00011 -0.00053 -0.00064 1.02347 D40 1.55708 -0.00001 -0.00001 -0.00201 -0.00202 1.55506 D41 -0.54352 -0.00001 0.00000 -0.00216 -0.00216 -0.54568 D42 -2.60048 -0.00001 0.00005 -0.00210 -0.00206 -2.60254 D43 1.88406 0.00000 -0.00023 0.00033 0.00011 1.88417 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002179 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-1.185938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.360051 1.560681 1.558063 2 6 0 -1.255486 1.071295 1.178911 3 1 0 -1.568686 0.312189 1.895854 4 1 0 -2.037755 1.825591 1.097466 5 6 0 -0.980664 0.461094 -0.184023 6 1 0 -0.596937 1.233039 -0.853897 7 6 0 -0.016929 -0.722562 -0.160810 8 1 0 0.044114 -1.138735 -1.168270 9 1 0 -0.434327 -1.499234 0.482537 10 6 0 1.388361 -0.424890 0.333003 11 1 0 1.377391 0.059965 1.308290 12 6 0 2.275229 -1.651080 0.344778 13 1 0 2.333794 -2.093701 -0.649479 14 1 0 1.860856 -2.393716 1.025111 15 1 0 3.281089 -1.399515 0.676003 16 8 0 -2.181566 0.091875 -0.859923 17 8 0 -2.833312 -0.939930 -0.118795 18 1 0 -3.584987 -0.464081 0.246775 19 8 0 2.033505 0.525999 -0.570237 20 8 0 1.814769 1.762947 -0.233140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088603 0.000000 3 H 1.770207 1.090112 0.000000 4 H 1.759835 1.089744 1.774214 0.000000 5 C 2.151538 1.518375 2.166525 2.149769 0.000000 6 H 2.445611 2.142932 3.058331 2.496976 1.091731 7 C 2.878446 2.558671 2.776423 3.487130 1.526553 8 H 3.857860 3.475982 3.754352 4.272583 2.139711 9 H 3.244280 2.786908 2.562320 3.742135 2.141418 10 C 2.915511 3.153419 3.424896 4.169813 2.581581 11 H 2.309381 2.823396 3.014667 3.850338 2.819277 12 C 4.328067 4.535752 4.586496 5.590672 3.916854 13 H 5.048222 5.122805 5.243698 6.125611 4.210612 14 H 4.566587 4.662782 4.454421 5.745167 4.205494 15 H 4.774798 5.190215 5.285668 6.234504 4.729064 16 O 3.364813 2.444122 2.831690 2.618745 1.426650 17 O 3.896399 2.866811 2.688102 3.124149 2.323667 18 H 4.027324 2.941569 2.718000 2.891400 2.797147 19 O 3.365908 3.764881 4.370709 4.587519 3.039504 20 O 2.824741 3.449454 4.252656 4.076319 3.084101 6 7 8 9 10 6 H 0.000000 7 C 2.154334 0.000000 8 H 2.476911 1.091743 0.000000 9 H 3.045950 1.091484 1.756141 0.000000 10 C 2.845851 1.518980 2.137848 2.121030 0.000000 11 H 3.154223 2.171343 3.057427 2.528892 1.089215 12 C 4.243148 2.524233 2.744027 2.717302 1.513346 13 H 4.438262 2.764909 2.534509 3.049155 2.155005 14 H 4.767050 2.779432 3.112306 2.522370 2.139752 15 H 4.930520 3.469214 3.734616 3.721786 2.156377 16 O 1.952778 2.416137 2.561861 2.717843 3.799276 17 O 3.203676 2.825070 3.069283 2.535655 4.276904 18 H 3.608342 3.600551 3.953212 3.324722 4.974249 19 O 2.738539 2.435326 2.662078 3.361562 1.461589 20 O 2.546069 3.088382 3.525542 4.026469 2.299776 11 12 13 14 15 11 H 0.000000 12 C 2.159199 0.000000 13 H 3.063632 1.089904 0.000000 14 H 2.516839 1.089067 1.765766 0.000000 15 H 2.480713 1.088462 1.770922 1.768438 0.000000 16 O 4.167534 4.934797 5.020907 5.106142 5.867190 17 O 4.557014 5.178593 5.320882 5.045515 6.182946 18 H 5.101630 5.980025 6.204103 5.829794 6.942785 19 O 2.043657 2.373890 2.638045 3.331617 2.610974 20 O 2.338258 3.493077 3.913625 4.343174 3.602472 16 17 18 19 20 16 O 0.000000 17 O 1.427818 0.000000 18 H 1.871752 0.961816 0.000000 19 O 4.247259 5.102808 5.763264 0.000000 20 O 4.376761 5.378036 5.860659 1.300585 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 0.334000 -1.578257 1.539314 2 6 0 1.233856 -1.084812 1.176231 3 1 0 1.538339 -0.333485 1.905026 4 1 0 2.017141 -1.838188 1.096043 5 6 0 0.975324 -0.459942 -0.183240 6 1 0 0.599757 -1.224615 -0.865956 7 6 0 0.011231 0.723397 -0.158821 8 1 0 -0.037777 1.150415 -1.162394 9 1 0 0.420785 1.493082 0.497827 10 6 0 -1.399843 0.420420 0.314860 11 1 0 -1.400510 -0.074928 1.284921 12 6 0 -2.286943 1.646415 0.329223 13 1 0 -2.333634 2.099737 -0.660832 14 1 0 -1.880853 2.381667 1.022449 15 1 0 -3.296672 1.391295 0.645626 16 8 0 2.184200 -0.083458 -0.840665 17 8 0 2.826880 0.940290 -0.080686 18 1 0 3.574176 0.460522 0.288720 19 8 0 -2.033988 -0.520667 -0.606258 20 8 0 -1.819155 -1.761180 -0.279924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5312858 0.9474959 0.8016857 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.5647878733 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.5523168659 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000012 -0.000083 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865044961 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002117 0.000000411 0.000004352 2 6 0.000014843 -0.000000271 0.000000473 3 1 -0.000001684 -0.000000522 -0.000003728 4 1 -0.000001500 0.000002199 -0.000001215 5 6 -0.000023440 -0.000018429 0.000007495 6 1 0.000004990 0.000002774 -0.000000705 7 6 0.000008162 0.000018521 0.000003585 8 1 0.000000029 0.000000147 -0.000004423 9 1 0.000000131 -0.000001614 -0.000001737 10 6 -0.000014196 -0.000004427 -0.000006823 11 1 0.000001457 -0.000000733 0.000011111 12 6 -0.000002694 -0.000000239 -0.000002659 13 1 -0.000000962 -0.000002923 -0.000001485 14 1 0.000000855 -0.000000852 0.000000914 15 1 -0.000000189 0.000000337 -0.000001589 16 8 0.000001389 0.000010814 -0.000001991 17 8 -0.000006683 -0.000021755 0.000005773 18 1 0.000003508 0.000008846 -0.000006956 19 8 0.000005549 0.000062669 0.000018372 20 8 0.000008318 -0.000054952 -0.000018763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062669 RMS 0.000013336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059050 RMS 0.000007600 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= -1.41D-07 DEPred=-1.19D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.22D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00191 0.00347 0.00420 0.00463 0.00620 Eigenvalues --- 0.00724 0.01184 0.03262 0.04012 0.04236 Eigenvalues --- 0.04632 0.04852 0.05449 0.05590 0.05662 Eigenvalues --- 0.05757 0.05784 0.07849 0.07956 0.08840 Eigenvalues --- 0.12698 0.15705 0.15945 0.16000 0.16014 Eigenvalues --- 0.16037 0.16126 0.16387 0.17244 0.17760 Eigenvalues --- 0.19373 0.20731 0.24354 0.26172 0.27713 Eigenvalues --- 0.29141 0.29863 0.30955 0.31947 0.33976 Eigenvalues --- 0.34001 0.34070 0.34154 0.34171 0.34213 Eigenvalues --- 0.34272 0.34318 0.34502 0.35885 0.36543 Eigenvalues --- 0.38321 0.43770 0.52275 0.60575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.04635715D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12424 -0.07664 -0.02353 -0.02760 0.00353 Iteration 1 RMS(Cart)= 0.00039420 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05716 0.00000 -0.00001 0.00001 -0.00001 2.05716 R2 2.06001 0.00000 -0.00002 0.00000 -0.00002 2.05999 R3 2.05932 0.00000 -0.00002 0.00001 -0.00001 2.05931 R4 2.86931 0.00000 -0.00002 0.00000 -0.00002 2.86929 R5 2.06307 0.00000 -0.00002 0.00002 0.00000 2.06307 R6 2.88477 -0.00001 -0.00001 -0.00003 -0.00004 2.88472 R7 2.69598 0.00000 0.00001 0.00000 0.00001 2.69599 R8 2.06310 0.00000 -0.00002 0.00002 0.00000 2.06309 R9 2.06260 0.00000 -0.00002 0.00000 -0.00001 2.06259 R10 2.87046 0.00000 -0.00002 0.00000 -0.00002 2.87043 R11 2.05832 0.00001 -0.00002 0.00004 0.00002 2.05833 R12 2.85981 0.00000 0.00000 0.00001 0.00001 2.85982 R13 2.76200 0.00001 -0.00003 0.00003 0.00000 2.76200 R14 2.05962 0.00000 -0.00002 0.00001 -0.00001 2.05961 R15 2.05804 0.00000 -0.00002 0.00000 -0.00002 2.05802 R16 2.05689 0.00000 -0.00002 0.00000 -0.00001 2.05688 R17 2.69819 0.00001 0.00003 0.00003 0.00006 2.69825 R18 1.81757 0.00000 -0.00004 0.00000 -0.00004 1.81753 R19 2.45775 -0.00006 0.00001 -0.00012 -0.00010 2.45765 A1 1.89686 0.00000 0.00002 0.00002 0.00003 1.89689 A2 1.88108 0.00000 -0.00001 0.00000 0.00000 1.88107 A3 1.92242 0.00000 -0.00002 0.00003 0.00001 1.92243 A4 1.90171 0.00000 -0.00001 -0.00001 -0.00002 1.90169 A5 1.94175 0.00000 0.00002 -0.00001 0.00001 1.94176 A6 1.91879 0.00000 0.00000 -0.00003 -0.00003 1.91876 A7 1.90734 0.00000 -0.00001 -0.00003 -0.00004 1.90730 A8 1.99569 0.00000 0.00001 0.00000 0.00001 1.99570 A9 1.95726 0.00001 0.00000 0.00007 0.00007 1.95733 A10 1.91313 0.00000 0.00001 -0.00006 -0.00005 1.91309 A11 1.76009 0.00000 -0.00001 0.00000 0.00000 1.76009 A12 1.91554 0.00000 -0.00001 0.00002 0.00000 1.91554 A13 1.89319 0.00000 0.00001 0.00001 0.00002 1.89321 A14 1.89577 0.00000 -0.00003 -0.00005 -0.00007 1.89569 A15 2.02312 0.00001 0.00004 0.00009 0.00013 2.02325 A16 1.86926 0.00000 0.00001 -0.00002 -0.00001 1.86924 A17 1.89966 0.00000 -0.00003 0.00001 -0.00002 1.89964 A18 1.87719 0.00000 0.00000 -0.00005 -0.00005 1.87713 A19 1.94874 0.00000 0.00001 0.00002 0.00003 1.94877 A20 1.96700 -0.00001 0.00000 -0.00006 -0.00006 1.96693 A21 1.91235 0.00001 0.00004 0.00009 0.00013 1.91248 A22 1.93865 0.00000 -0.00001 -0.00004 -0.00005 1.93860 A23 1.84231 0.00000 -0.00002 0.00005 0.00003 1.84234 A24 1.84759 0.00000 -0.00002 -0.00006 -0.00007 1.84752 A25 1.93205 0.00000 -0.00001 0.00003 0.00002 1.93206 A26 1.91176 0.00000 0.00001 -0.00001 0.00001 1.91177 A27 1.93549 0.00000 0.00000 -0.00001 -0.00001 1.93548 A28 1.88956 0.00000 0.00000 -0.00001 0.00000 1.88955 A29 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A30 1.89559 0.00000 0.00000 -0.00001 -0.00001 1.89558 A31 1.90217 0.00001 -0.00001 0.00003 0.00001 1.90218 A32 1.76858 -0.00002 0.00000 -0.00014 -0.00014 1.76844 A33 1.96529 0.00001 0.00001 0.00002 0.00004 1.96533 D1 -0.96166 0.00000 0.00025 -0.00014 0.00011 -0.96155 D2 1.18988 0.00000 0.00027 -0.00025 0.00002 1.18990 D3 -2.89814 0.00000 0.00026 -0.00017 0.00010 -2.89804 D4 -3.06623 0.00000 0.00023 -0.00018 0.00005 -3.06618 D5 -0.91469 -0.00001 0.00025 -0.00028 -0.00004 -0.91473 D6 1.28048 0.00000 0.00024 -0.00020 0.00004 1.28052 D7 1.10871 0.00000 0.00023 -0.00014 0.00009 1.10880 D8 -3.02294 0.00000 0.00025 -0.00024 0.00001 -3.02293 D9 -0.82777 0.00000 0.00024 -0.00016 0.00008 -0.82769 D10 3.05679 0.00000 0.00020 0.00035 0.00056 3.05734 D11 1.03074 0.00001 0.00020 0.00040 0.00060 1.03134 D12 -1.08408 0.00001 0.00020 0.00043 0.00063 -1.08344 D13 -1.07798 0.00000 0.00021 0.00026 0.00047 -1.07751 D14 -3.10404 0.00000 0.00021 0.00031 0.00051 -3.10352 D15 1.06434 0.00000 0.00021 0.00034 0.00055 1.06488 D16 0.83995 0.00000 0.00020 0.00024 0.00044 0.84039 D17 -1.18610 0.00000 0.00020 0.00029 0.00049 -1.18561 D18 2.98227 0.00000 0.00020 0.00032 0.00052 2.98279 D19 -1.12107 0.00000 0.00003 -0.00002 0.00001 -1.12105 D20 3.13464 0.00000 0.00005 -0.00001 0.00003 3.13468 D21 1.11718 0.00000 0.00004 0.00005 0.00009 1.11727 D22 0.93088 0.00000 -0.00008 -0.00035 -0.00043 0.93045 D23 3.12717 0.00000 -0.00009 -0.00043 -0.00052 3.12664 D24 -1.10375 0.00000 -0.00008 -0.00049 -0.00057 -1.10432 D25 3.06979 0.00000 -0.00006 -0.00027 -0.00033 3.06946 D26 -1.01711 0.00000 -0.00007 -0.00035 -0.00042 -1.01753 D27 1.03516 0.00000 -0.00006 -0.00040 -0.00047 1.03469 D28 -1.19385 0.00000 -0.00007 -0.00032 -0.00039 -1.19424 D29 1.00243 0.00000 -0.00008 -0.00040 -0.00048 1.00196 D30 3.05470 0.00000 -0.00007 -0.00045 -0.00052 3.05418 D31 1.00473 0.00000 -0.00007 -0.00030 -0.00038 1.00435 D32 -1.07763 0.00000 -0.00008 -0.00031 -0.00039 -1.07802 D33 3.11358 0.00000 -0.00008 -0.00029 -0.00037 3.11321 D34 -3.07674 0.00000 -0.00007 -0.00035 -0.00043 -3.07717 D35 1.12409 0.00000 -0.00008 -0.00036 -0.00043 1.12365 D36 -0.96789 0.00000 -0.00008 -0.00034 -0.00042 -0.96831 D37 -1.08538 0.00000 -0.00011 -0.00034 -0.00045 -1.08583 D38 3.11545 0.00000 -0.00011 -0.00034 -0.00046 3.11499 D39 1.02347 0.00000 -0.00012 -0.00032 -0.00045 1.02303 D40 1.55506 0.00000 -0.00049 -0.00057 -0.00106 1.55400 D41 -0.54568 -0.00001 -0.00050 -0.00068 -0.00118 -0.54686 D42 -2.60254 0.00000 -0.00048 -0.00063 -0.00111 -2.60365 D43 1.88417 0.00000 -0.00012 0.00022 0.00010 1.88427 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-2.343794D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5184 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5266 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4266 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0915 -DE/DX = 0.0 ! ! R10 R(7,10) 1.519 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0892 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5133 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4616 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4278 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9618 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3006 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.6819 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.7779 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1465 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9602 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2539 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9385 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2827 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.3446 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.1428 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6145 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.8456 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.7522 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.472 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.6193 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.9162 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1006 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.8428 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.5548 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6544 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.7006 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.5696 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0764 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.5565 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.8591 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6981 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5358 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8953 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2636 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7721 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.6093 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.9862 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3323 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6029 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -55.099 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 68.1751 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -166.0511 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.6821 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -52.408 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 73.3659 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.5242 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.2017 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -47.4278 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 175.1411 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 59.0569 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -62.113 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -61.7639 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -177.8481 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 60.9819 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 48.1256 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -67.9586 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 170.8715 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -64.2324 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 179.6018 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 64.0099 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 53.3356 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 179.1734 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -63.2402 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 175.886 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -58.2762 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 59.3103 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -68.4027 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 57.4351 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 175.0215 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 57.5666 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -61.7437 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 178.395 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.2842 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 64.4055 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.4558 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.1878 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 178.5019 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.6406 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 89.0982 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -31.2654 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -149.1144 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 107.9548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.360051 1.560681 1.558063 2 6 0 -1.255486 1.071295 1.178911 3 1 0 -1.568686 0.312189 1.895854 4 1 0 -2.037755 1.825591 1.097466 5 6 0 -0.980664 0.461094 -0.184023 6 1 0 -0.596937 1.233039 -0.853897 7 6 0 -0.016929 -0.722562 -0.160810 8 1 0 0.044114 -1.138735 -1.168270 9 1 0 -0.434327 -1.499234 0.482537 10 6 0 1.388361 -0.424890 0.333003 11 1 0 1.377391 0.059965 1.308290 12 6 0 2.275229 -1.651080 0.344778 13 1 0 2.333794 -2.093701 -0.649479 14 1 0 1.860856 -2.393716 1.025111 15 1 0 3.281089 -1.399515 0.676003 16 8 0 -2.181566 0.091875 -0.859923 17 8 0 -2.833312 -0.939930 -0.118795 18 1 0 -3.584987 -0.464081 0.246775 19 8 0 2.033505 0.525999 -0.570237 20 8 0 1.814769 1.762947 -0.233140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088603 0.000000 3 H 1.770207 1.090112 0.000000 4 H 1.759835 1.089744 1.774214 0.000000 5 C 2.151538 1.518375 2.166525 2.149769 0.000000 6 H 2.445611 2.142932 3.058331 2.496976 1.091731 7 C 2.878446 2.558671 2.776423 3.487130 1.526553 8 H 3.857860 3.475982 3.754352 4.272583 2.139711 9 H 3.244280 2.786908 2.562320 3.742135 2.141418 10 C 2.915511 3.153419 3.424896 4.169813 2.581581 11 H 2.309381 2.823396 3.014667 3.850338 2.819277 12 C 4.328067 4.535752 4.586496 5.590672 3.916854 13 H 5.048222 5.122805 5.243698 6.125611 4.210612 14 H 4.566587 4.662782 4.454421 5.745167 4.205494 15 H 4.774798 5.190215 5.285668 6.234504 4.729064 16 O 3.364813 2.444122 2.831690 2.618745 1.426650 17 O 3.896399 2.866811 2.688102 3.124149 2.323667 18 H 4.027324 2.941569 2.718000 2.891400 2.797147 19 O 3.365908 3.764881 4.370709 4.587519 3.039504 20 O 2.824741 3.449454 4.252656 4.076319 3.084101 6 7 8 9 10 6 H 0.000000 7 C 2.154334 0.000000 8 H 2.476911 1.091743 0.000000 9 H 3.045950 1.091484 1.756141 0.000000 10 C 2.845851 1.518980 2.137848 2.121030 0.000000 11 H 3.154223 2.171343 3.057427 2.528892 1.089215 12 C 4.243148 2.524233 2.744027 2.717302 1.513346 13 H 4.438262 2.764909 2.534509 3.049155 2.155005 14 H 4.767050 2.779432 3.112306 2.522370 2.139752 15 H 4.930520 3.469214 3.734616 3.721786 2.156377 16 O 1.952778 2.416137 2.561861 2.717843 3.799276 17 O 3.203676 2.825070 3.069283 2.535655 4.276904 18 H 3.608342 3.600551 3.953212 3.324722 4.974249 19 O 2.738539 2.435326 2.662078 3.361562 1.461589 20 O 2.546069 3.088382 3.525542 4.026469 2.299776 11 12 13 14 15 11 H 0.000000 12 C 2.159199 0.000000 13 H 3.063632 1.089904 0.000000 14 H 2.516839 1.089067 1.765766 0.000000 15 H 2.480713 1.088462 1.770922 1.768438 0.000000 16 O 4.167534 4.934797 5.020907 5.106142 5.867190 17 O 4.557014 5.178593 5.320882 5.045515 6.182946 18 H 5.101630 5.980025 6.204103 5.829794 6.942785 19 O 2.043657 2.373890 2.638045 3.331617 2.610974 20 O 2.338258 3.493077 3.913625 4.343174 3.602472 16 17 18 19 20 16 O 0.000000 17 O 1.427818 0.000000 18 H 1.871752 0.961816 0.000000 19 O 4.247259 5.102808 5.763264 0.000000 20 O 4.376761 5.378036 5.860659 1.300585 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 0.334000 -1.578257 1.539314 2 6 0 1.233856 -1.084812 1.176231 3 1 0 1.538339 -0.333485 1.905026 4 1 0 2.017141 -1.838188 1.096043 5 6 0 0.975324 -0.459942 -0.183240 6 1 0 0.599757 -1.224615 -0.865956 7 6 0 0.011231 0.723397 -0.158821 8 1 0 -0.037777 1.150415 -1.162394 9 1 0 0.420785 1.493082 0.497827 10 6 0 -1.399843 0.420420 0.314860 11 1 0 -1.400510 -0.074928 1.284921 12 6 0 -2.286943 1.646415 0.329223 13 1 0 -2.333634 2.099737 -0.660832 14 1 0 -1.880853 2.381667 1.022449 15 1 0 -3.296672 1.391295 0.645626 16 8 0 2.184200 -0.083458 -0.840665 17 8 0 2.826880 0.940290 -0.080686 18 1 0 3.574176 0.460522 0.288720 19 8 0 -2.033988 -0.520667 -0.606258 20 8 0 -1.819155 -1.761180 -0.279924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5312858 0.9474959 0.8016857 ********************************************************************** 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 -- -19.37488 -19.32377 -19.31397 -19.31192 -10.36242 Alpha occ. eigenvalues -- -10.34764 -10.29667 -10.29557 -10.28145 -1.30983 Alpha occ. eigenvalues -- -1.23719 -1.02367 -0.99693 -0.89166 -0.85075 Alpha occ. eigenvalues -- -0.80443 -0.72401 -0.69427 -0.63241 -0.62180 Alpha occ. eigenvalues -- -0.60948 -0.57506 -0.56937 -0.55878 -0.53861 Alpha occ. eigenvalues -- -0.51308 -0.50360 -0.49395 -0.47768 -0.47648 Alpha occ. eigenvalues -- -0.45609 -0.43998 -0.43200 -0.38969 -0.36929 Alpha occ. eigenvalues -- -0.36519 -0.35773 Alpha virt. eigenvalues -- 0.02712 0.03230 0.03948 0.04315 0.05214 Alpha virt. eigenvalues -- 0.05634 0.05673 0.06524 0.07131 0.07812 Alpha virt. eigenvalues -- 0.08173 0.09676 0.10535 0.10643 0.11355 Alpha virt. eigenvalues -- 0.11547 0.11903 0.12603 0.12892 0.13148 Alpha virt. eigenvalues -- 0.13748 0.14031 0.14413 0.14798 0.15111 Alpha virt. eigenvalues -- 0.15451 0.16088 0.16202 0.16534 0.17493 Alpha virt. eigenvalues -- 0.18066 0.18770 0.19871 0.20309 0.20586 Alpha virt. eigenvalues -- 0.21035 0.21549 0.22205 0.22834 0.23540 Alpha virt. eigenvalues -- 0.23931 0.24272 0.25252 0.25525 0.25948 Alpha virt. eigenvalues -- 0.26269 0.26335 0.26706 0.27745 0.28199 Alpha virt. eigenvalues -- 0.28603 0.28798 0.29439 0.29551 0.30409 Alpha virt. eigenvalues -- 0.30946 0.30997 0.31800 0.32025 0.32186 Alpha virt. eigenvalues -- 0.33063 0.33570 0.34054 0.34905 0.35367 Alpha virt. eigenvalues -- 0.35679 0.36411 0.37068 0.38081 0.38399 Alpha virt. eigenvalues -- 0.38999 0.39106 0.39780 0.39939 0.40228 Alpha virt. eigenvalues -- 0.40922 0.41172 0.41356 0.42247 0.42430 Alpha virt. eigenvalues -- 0.42921 0.43387 0.43875 0.44673 0.44946 Alpha virt. eigenvalues -- 0.45328 0.45369 0.45868 0.46474 0.46880 Alpha virt. eigenvalues -- 0.47351 0.48306 0.48678 0.49204 0.49723 Alpha virt. eigenvalues -- 0.50436 0.51159 0.51481 0.52271 0.53127 Alpha virt. eigenvalues -- 0.53537 0.53696 0.54726 0.54781 0.55647 Alpha virt. eigenvalues -- 0.56397 0.57098 0.57680 0.58195 0.59020 Alpha virt. eigenvalues -- 0.59256 0.59992 0.60175 0.60711 0.61433 Alpha virt. eigenvalues -- 0.62117 0.62885 0.63004 0.64736 0.65261 Alpha virt. eigenvalues -- 0.65998 0.67018 0.67534 0.68699 0.69500 Alpha virt. eigenvalues -- 0.70328 0.70687 0.71919 0.72356 0.72939 Alpha virt. eigenvalues -- 0.74063 0.75014 0.75458 0.75844 0.76436 Alpha virt. eigenvalues -- 0.77744 0.78122 0.79257 0.79560 0.79928 Alpha virt. eigenvalues -- 0.80613 0.81008 0.81544 0.82009 0.82586 Alpha virt. eigenvalues -- 0.83076 0.83990 0.85026 0.85571 0.85832 Alpha virt. eigenvalues -- 0.86480 0.87171 0.87828 0.88970 0.89390 Alpha virt. eigenvalues -- 0.89420 0.90250 0.90651 0.91741 0.92127 Alpha virt. eigenvalues -- 0.92468 0.92847 0.93955 0.94094 0.95242 Alpha virt. eigenvalues -- 0.96125 0.96333 0.97058 0.97729 0.98881 Alpha virt. eigenvalues -- 0.99134 0.99517 1.00397 1.01307 1.01568 Alpha virt. eigenvalues -- 1.02098 1.02668 1.03497 1.04444 1.04853 Alpha virt. eigenvalues -- 1.05128 1.05662 1.06413 1.07104 1.08269 Alpha virt. eigenvalues -- 1.08959 1.09535 1.09957 1.10129 1.11266 Alpha virt. eigenvalues -- 1.11943 1.12310 1.12788 1.13413 1.13991 Alpha virt. eigenvalues -- 1.15813 1.16660 1.16985 1.17860 1.18208 Alpha virt. eigenvalues -- 1.18611 1.19569 1.20623 1.21455 1.21996 Alpha virt. eigenvalues -- 1.22231 1.23474 1.23832 1.25111 1.25808 Alpha virt. eigenvalues -- 1.26773 1.27582 1.28629 1.28958 1.30069 Alpha virt. eigenvalues -- 1.30153 1.32130 1.32524 1.33247 1.34511 Alpha virt. eigenvalues -- 1.34781 1.35421 1.37348 1.37786 1.38482 Alpha virt. eigenvalues -- 1.38926 1.39652 1.39904 1.41367 1.41762 Alpha virt. eigenvalues -- 1.42126 1.42789 1.44919 1.45747 1.46680 Alpha virt. eigenvalues -- 1.47588 1.48370 1.48999 1.50164 1.50424 Alpha virt. eigenvalues -- 1.50774 1.51741 1.52591 1.54047 1.54391 Alpha virt. eigenvalues -- 1.55862 1.56296 1.56857 1.57739 1.58493 Alpha virt. eigenvalues -- 1.59183 1.59580 1.60222 1.60900 1.61371 Alpha virt. eigenvalues -- 1.61419 1.62507 1.63405 1.64468 1.65395 Alpha virt. eigenvalues -- 1.66164 1.67426 1.68349 1.69118 1.69617 Alpha virt. eigenvalues -- 1.70122 1.70840 1.71185 1.72017 1.73734 Alpha virt. eigenvalues -- 1.74427 1.74572 1.75395 1.76100 1.76505 Alpha virt. eigenvalues -- 1.76815 1.78939 1.79811 1.80273 1.81065 Alpha virt. eigenvalues -- 1.81671 1.82413 1.83474 1.84476 1.85000 Alpha virt. eigenvalues -- 1.86511 1.86738 1.88395 1.89183 1.90275 Alpha virt. eigenvalues -- 1.90868 1.91466 1.91596 1.92388 1.93626 Alpha virt. eigenvalues -- 1.95981 1.97089 1.98003 1.99656 2.00617 Alpha virt. eigenvalues -- 2.01259 2.02009 2.03315 2.03712 2.05362 Alpha virt. eigenvalues -- 2.06633 2.07350 2.08381 2.09075 2.10805 Alpha virt. eigenvalues -- 2.11303 2.12616 2.13742 2.14310 2.15012 Alpha virt. eigenvalues -- 2.15845 2.16593 2.17447 2.18179 2.19274 Alpha virt. eigenvalues -- 2.19738 2.22805 2.23605 2.24072 2.25452 Alpha virt. eigenvalues -- 2.25728 2.27094 2.28069 2.29830 2.30891 Alpha virt. eigenvalues -- 2.31761 2.33857 2.35299 2.35769 2.36248 Alpha virt. eigenvalues -- 2.37243 2.39580 2.39795 2.40417 2.42264 Alpha virt. eigenvalues -- 2.42831 2.44338 2.46288 2.47986 2.49615 Alpha virt. eigenvalues -- 2.50662 2.51592 2.53611 2.54926 2.55701 Alpha virt. eigenvalues -- 2.56771 2.58643 2.59636 2.61057 2.63139 Alpha virt. eigenvalues -- 2.64989 2.67844 2.70160 2.72439 2.74138 Alpha virt. eigenvalues -- 2.74970 2.76460 2.77761 2.79038 2.81718 Alpha virt. eigenvalues -- 2.83618 2.85208 2.86490 2.87444 2.89153 Alpha virt. eigenvalues -- 2.91618 2.92249 2.95173 2.97488 2.99100 Alpha virt. eigenvalues -- 3.01046 3.04623 3.06756 3.08266 3.11590 Alpha virt. eigenvalues -- 3.12803 3.14688 3.16893 3.20483 3.20966 Alpha virt. eigenvalues -- 3.21828 3.25490 3.25869 3.26170 3.28781 Alpha virt. eigenvalues -- 3.30583 3.30963 3.32503 3.33382 3.35301 Alpha virt. eigenvalues -- 3.35847 3.38234 3.39506 3.40237 3.43807 Alpha virt. eigenvalues -- 3.44880 3.46922 3.47173 3.47857 3.48574 Alpha virt. eigenvalues -- 3.51091 3.51783 3.51967 3.52800 3.53527 Alpha virt. eigenvalues -- 3.56193 3.57990 3.58441 3.58598 3.60530 Alpha virt. eigenvalues -- 3.61264 3.65314 3.65556 3.66644 3.67310 Alpha virt. eigenvalues -- 3.68437 3.70669 3.71246 3.73128 3.73999 Alpha virt. eigenvalues -- 3.75334 3.75842 3.76924 3.78726 3.79872 Alpha virt. eigenvalues -- 3.81341 3.82985 3.84694 3.85575 3.86082 Alpha virt. eigenvalues -- 3.87956 3.91566 3.91905 3.93442 3.93784 Alpha virt. eigenvalues -- 3.96064 3.98036 3.98761 3.99845 4.00655 Alpha virt. eigenvalues -- 4.02110 4.04079 4.05572 4.06054 4.07249 Alpha virt. eigenvalues -- 4.07749 4.08386 4.09893 4.10937 4.11830 Alpha virt. eigenvalues -- 4.12831 4.13548 4.14774 4.17204 4.18327 Alpha virt. eigenvalues -- 4.18597 4.22899 4.23446 4.24605 4.25804 Alpha virt. eigenvalues -- 4.28474 4.31080 4.32825 4.34387 4.34770 Alpha virt. eigenvalues -- 4.35660 4.38576 4.40965 4.42525 4.43324 Alpha virt. eigenvalues -- 4.44039 4.46276 4.48615 4.48836 4.49674 Alpha virt. eigenvalues -- 4.51773 4.52531 4.53850 4.54910 4.57021 Alpha virt. eigenvalues -- 4.58676 4.59458 4.60930 4.61913 4.63908 Alpha virt. eigenvalues -- 4.66227 4.67806 4.68262 4.69897 4.70911 Alpha virt. eigenvalues -- 4.71199 4.73869 4.75224 4.77550 4.79456 Alpha virt. eigenvalues -- 4.80503 4.82342 4.87577 4.88930 4.90933 Alpha virt. eigenvalues -- 4.92023 4.93481 4.93618 4.95008 4.98297 Alpha virt. eigenvalues -- 4.99414 5.01191 5.02347 5.04023 5.05459 Alpha virt. eigenvalues -- 5.07091 5.09019 5.09288 5.12685 5.13186 Alpha virt. eigenvalues -- 5.14216 5.15869 5.18341 5.19694 5.21279 Alpha virt. eigenvalues -- 5.22156 5.24313 5.24862 5.25563 5.27800 Alpha virt. eigenvalues -- 5.28669 5.30302 5.31520 5.32585 5.35618 Alpha virt. eigenvalues -- 5.36364 5.40023 5.43926 5.44380 5.46429 Alpha virt. eigenvalues -- 5.51066 5.53826 5.55120 5.58220 5.59095 Alpha virt. eigenvalues -- 5.61930 5.62345 5.67217 5.68932 5.71131 Alpha virt. eigenvalues -- 5.76792 5.80003 5.82633 5.85226 5.88386 Alpha virt. eigenvalues -- 5.89629 5.92745 5.93499 5.94885 5.96017 Alpha virt. eigenvalues -- 6.00154 6.04573 6.05988 6.08311 6.09947 Alpha virt. eigenvalues -- 6.17301 6.20872 6.24452 6.27266 6.29062 Alpha virt. eigenvalues -- 6.33243 6.35065 6.37294 6.40081 6.43766 Alpha virt. eigenvalues -- 6.45256 6.48037 6.50106 6.51773 6.54295 Alpha virt. eigenvalues -- 6.57192 6.59495 6.63024 6.64209 6.65138 Alpha virt. eigenvalues -- 6.65302 6.68609 6.69943 6.73844 6.75607 Alpha virt. eigenvalues -- 6.79961 6.82852 6.83873 6.89553 6.91466 Alpha virt. eigenvalues -- 6.93258 6.96670 6.97997 7.01692 7.03162 Alpha virt. eigenvalues -- 7.03470 7.09465 7.10429 7.15275 7.18132 Alpha virt. eigenvalues -- 7.20205 7.24833 7.26763 7.28013 7.35981 Alpha virt. eigenvalues -- 7.38662 7.48786 7.51226 7.60997 7.73287 Alpha virt. eigenvalues -- 7.80876 7.83803 7.93223 8.22702 8.34652 Alpha virt. eigenvalues -- 8.38053 13.77291 15.09860 15.27207 15.45528 Alpha virt. eigenvalues -- 17.44604 17.53554 17.60128 18.25882 19.30544 Beta occ. eigenvalues -- -19.36568 -19.31394 -19.31191 -19.30716 -10.36273 Beta occ. eigenvalues -- -10.34763 -10.29639 -10.29551 -10.28146 -1.28121 Beta occ. eigenvalues -- -1.23713 -1.02330 -0.97256 -0.88137 -0.84270 Beta occ. eigenvalues -- -0.80378 -0.72021 -0.69143 -0.62327 -0.61319 Beta occ. eigenvalues -- -0.59281 -0.56366 -0.55947 -0.54973 -0.52244 Beta occ. eigenvalues -- -0.50554 -0.49998 -0.48775 -0.47649 -0.46709 Beta occ. eigenvalues -- -0.44482 -0.43584 -0.42964 -0.38875 -0.35850 Beta occ. eigenvalues -- -0.34999 Beta virt. eigenvalues -- -0.03355 0.02723 0.03232 0.03993 0.04321 Beta virt. eigenvalues -- 0.05217 0.05637 0.05716 0.06552 0.07147 Beta virt. eigenvalues -- 0.07822 0.08190 0.09687 0.10559 0.10652 Beta virt. eigenvalues -- 0.11484 0.11610 0.11950 0.12614 0.12909 Beta virt. eigenvalues -- 0.13184 0.13760 0.14084 0.14443 0.14909 Beta virt. eigenvalues -- 0.15135 0.15659 0.16143 0.16313 0.16563 Beta virt. eigenvalues -- 0.17545 0.18115 0.18883 0.19930 0.20409 Beta virt. eigenvalues -- 0.20645 0.21444 0.21582 0.22383 0.23013 Beta virt. eigenvalues -- 0.23588 0.23976 0.24354 0.25337 0.25588 Beta virt. eigenvalues -- 0.25982 0.26430 0.26554 0.26801 0.27927 Beta virt. eigenvalues -- 0.28250 0.28673 0.28905 0.29527 0.29664 Beta virt. eigenvalues -- 0.30474 0.31022 0.31168 0.31848 0.32056 Beta virt. eigenvalues -- 0.32278 0.33089 0.33627 0.34061 0.34918 Beta virt. eigenvalues -- 0.35403 0.35689 0.36451 0.37163 0.38154 Beta virt. eigenvalues -- 0.38414 0.39028 0.39178 0.39836 0.39979 Beta virt. eigenvalues -- 0.40273 0.40939 0.41182 0.41440 0.42320 Beta virt. eigenvalues -- 0.42444 0.42935 0.43433 0.43880 0.44697 Beta virt. eigenvalues -- 0.44964 0.45332 0.45432 0.45946 0.46552 Beta virt. eigenvalues -- 0.46893 0.47369 0.48333 0.48685 0.49248 Beta virt. eigenvalues -- 0.49780 0.50475 0.51240 0.51519 0.52286 Beta virt. eigenvalues -- 0.53140 0.53544 0.53719 0.54737 0.54788 Beta virt. eigenvalues -- 0.55669 0.56440 0.57122 0.57738 0.58257 Beta virt. eigenvalues -- 0.59062 0.59295 0.60037 0.60226 0.60744 Beta virt. eigenvalues -- 0.61482 0.62214 0.62909 0.63048 0.64844 Beta virt. eigenvalues -- 0.65362 0.66020 0.67063 0.67568 0.68744 Beta virt. eigenvalues -- 0.69544 0.70379 0.70764 0.71992 0.72368 Beta virt. eigenvalues -- 0.72992 0.74089 0.75071 0.75498 0.75918 Beta virt. eigenvalues -- 0.76729 0.77842 0.78172 0.79366 0.79600 Beta virt. eigenvalues -- 0.80022 0.80663 0.81137 0.81730 0.82079 Beta virt. eigenvalues -- 0.82647 0.83080 0.84027 0.85071 0.85603 Beta virt. eigenvalues -- 0.85864 0.86752 0.87434 0.87931 0.89065 Beta virt. eigenvalues -- 0.89420 0.89455 0.90285 0.90788 0.91812 Beta virt. eigenvalues -- 0.92293 0.92532 0.92865 0.94011 0.94125 Beta virt. eigenvalues -- 0.95276 0.96239 0.96391 0.97205 0.97791 Beta virt. eigenvalues -- 0.98911 0.99247 0.99545 1.00462 1.01437 Beta virt. eigenvalues -- 1.01592 1.02188 1.02720 1.03565 1.04572 Beta virt. eigenvalues -- 1.04912 1.05300 1.05781 1.06457 1.07177 Beta virt. eigenvalues -- 1.08308 1.09075 1.09644 1.09975 1.10200 Beta virt. eigenvalues -- 1.11298 1.11985 1.12342 1.12933 1.13482 Beta virt. eigenvalues -- 1.14017 1.15854 1.16716 1.17025 1.17897 Beta virt. eigenvalues -- 1.18263 1.18672 1.19653 1.20667 1.21475 Beta virt. eigenvalues -- 1.22028 1.22279 1.23568 1.23913 1.25118 Beta virt. eigenvalues -- 1.25895 1.26846 1.27622 1.28680 1.29102 Beta virt. eigenvalues -- 1.30080 1.30169 1.32355 1.32582 1.33263 Beta virt. eigenvalues -- 1.34587 1.34836 1.35488 1.37402 1.37808 Beta virt. eigenvalues -- 1.38615 1.38960 1.39752 1.39993 1.41410 Beta virt. eigenvalues -- 1.41862 1.42201 1.42833 1.45082 1.45968 Beta virt. eigenvalues -- 1.46828 1.47615 1.48469 1.49140 1.50303 Beta virt. eigenvalues -- 1.50471 1.50859 1.51810 1.52669 1.54075 Beta virt. eigenvalues -- 1.54418 1.55938 1.56356 1.56914 1.57769 Beta virt. eigenvalues -- 1.58502 1.59208 1.59659 1.60295 1.60945 Beta virt. eigenvalues -- 1.61379 1.61510 1.62534 1.63430 1.64533 Beta virt. eigenvalues -- 1.65518 1.66235 1.67477 1.68452 1.69146 Beta virt. eigenvalues -- 1.69676 1.70193 1.70927 1.71252 1.72075 Beta virt. eigenvalues -- 1.73836 1.74492 1.74605 1.75509 1.76148 Beta virt. eigenvalues -- 1.76558 1.76879 1.79020 1.79866 1.80361 Beta virt. eigenvalues -- 1.81191 1.81806 1.82498 1.83644 1.84554 Beta virt. eigenvalues -- 1.85078 1.86548 1.86834 1.88452 1.89234 Beta virt. eigenvalues -- 1.90371 1.90950 1.91542 1.91775 1.92515 Beta virt. eigenvalues -- 1.93716 1.96087 1.97256 1.98147 1.99901 Beta virt. eigenvalues -- 2.00742 2.01398 2.02135 2.03413 2.03999 Beta virt. eigenvalues -- 2.05435 2.06779 2.07607 2.08442 2.09275 Beta virt. eigenvalues -- 2.10921 2.11606 2.12762 2.13864 2.14597 Beta virt. eigenvalues -- 2.15390 2.16364 2.16896 2.17870 2.18773 Beta virt. eigenvalues -- 2.19643 2.19925 2.23138 2.23972 2.24654 Beta virt. eigenvalues -- 2.25552 2.26285 2.27378 2.28480 2.30050 Beta virt. eigenvalues -- 2.31240 2.32074 2.34071 2.35536 2.35977 Beta virt. eigenvalues -- 2.36636 2.37425 2.39760 2.40099 2.40603 Beta virt. eigenvalues -- 2.42556 2.43046 2.44557 2.46537 2.48245 Beta virt. eigenvalues -- 2.49807 2.51120 2.52154 2.53816 2.55105 Beta virt. eigenvalues -- 2.55962 2.57075 2.59024 2.59777 2.61272 Beta virt. eigenvalues -- 2.63432 2.65183 2.68087 2.70435 2.72593 Beta virt. eigenvalues -- 2.74279 2.75242 2.76785 2.77997 2.79170 Beta virt. eigenvalues -- 2.82113 2.83855 2.85353 2.86761 2.87704 Beta virt. eigenvalues -- 2.89322 2.91851 2.92608 2.95366 2.97673 Beta virt. eigenvalues -- 2.99353 3.01440 3.05201 3.07004 3.08469 Beta virt. eigenvalues -- 3.11678 3.12852 3.14768 3.17039 3.20600 Beta virt. eigenvalues -- 3.21424 3.21938 3.25536 3.26182 3.26306 Beta virt. eigenvalues -- 3.29112 3.30625 3.31330 3.32918 3.33624 Beta virt. eigenvalues -- 3.35513 3.36232 3.38507 3.39650 3.40457 Beta virt. eigenvalues -- 3.43905 3.45002 3.46968 3.47341 3.47899 Beta virt. eigenvalues -- 3.48719 3.51132 3.51826 3.52041 3.52879 Beta virt. eigenvalues -- 3.53614 3.56252 3.58059 3.58512 3.58660 Beta virt. eigenvalues -- 3.60642 3.61297 3.65371 3.65660 3.66687 Beta virt. eigenvalues -- 3.67372 3.68517 3.70734 3.71285 3.73162 Beta virt. eigenvalues -- 3.74032 3.75385 3.75879 3.77039 3.78768 Beta virt. eigenvalues -- 3.79929 3.81361 3.83046 3.84749 3.85608 Beta virt. eigenvalues -- 3.86128 3.88019 3.91609 3.92039 3.93518 Beta virt. eigenvalues -- 3.93839 3.96108 3.98089 3.98827 3.99940 Beta virt. eigenvalues -- 4.00723 4.02241 4.04141 4.05621 4.06133 Beta virt. eigenvalues -- 4.07308 4.07823 4.08509 4.09958 4.10979 Beta virt. eigenvalues -- 4.11886 4.12915 4.13753 4.14849 4.17246 Beta virt. eigenvalues -- 4.18422 4.18708 4.23190 4.23502 4.24727 Beta virt. eigenvalues -- 4.25886 4.28712 4.31403 4.32923 4.34440 Beta virt. eigenvalues -- 4.34996 4.35858 4.38757 4.41132 4.42662 Beta virt. eigenvalues -- 4.43539 4.44056 4.47235 4.48786 4.49041 Beta virt. eigenvalues -- 4.49984 4.51894 4.52789 4.53971 4.55484 Beta virt. eigenvalues -- 4.57361 4.58870 4.59651 4.61076 4.62308 Beta virt. eigenvalues -- 4.63967 4.66329 4.67897 4.68385 4.70223 Beta virt. eigenvalues -- 4.71356 4.71684 4.74410 4.75875 4.78046 Beta virt. eigenvalues -- 4.79636 4.80678 4.82419 4.87648 4.89231 Beta virt. eigenvalues -- 4.91114 4.92160 4.93555 4.93746 4.95171 Beta virt. eigenvalues -- 4.98379 4.99491 5.01316 5.02436 5.04115 Beta virt. eigenvalues -- 5.05509 5.07209 5.09079 5.09362 5.12832 Beta virt. eigenvalues -- 5.13248 5.14248 5.15963 5.18420 5.19896 Beta virt. eigenvalues -- 5.21338 5.22285 5.24372 5.24936 5.25588 Beta virt. eigenvalues -- 5.27860 5.28714 5.30349 5.31671 5.32625 Beta virt. eigenvalues -- 5.35682 5.36431 5.40056 5.43982 5.44476 Beta virt. eigenvalues -- 5.46490 5.51135 5.53868 5.55169 5.58278 Beta virt. eigenvalues -- 5.59245 5.61975 5.62403 5.67309 5.68978 Beta virt. eigenvalues -- 5.71387 5.77092 5.80334 5.82836 5.85303 Beta virt. eigenvalues -- 5.89012 5.90100 5.92989 5.94070 5.95024 Beta virt. eigenvalues -- 5.97081 6.00795 6.04735 6.06446 6.08909 Beta virt. eigenvalues -- 6.10125 6.17347 6.22855 6.25797 6.28282 Beta virt. eigenvalues -- 6.31389 6.33376 6.35815 6.39523 6.40480 Beta virt. eigenvalues -- 6.44648 6.45615 6.50063 6.50316 6.52289 Beta virt. eigenvalues -- 6.56480 6.57530 6.59833 6.63360 6.65161 Beta virt. eigenvalues -- 6.65817 6.67068 6.69042 6.70877 6.75161 Beta virt. eigenvalues -- 6.76396 6.80117 6.87380 6.89102 6.89625 Beta virt. eigenvalues -- 6.92655 6.94148 6.97275 6.98437 7.02830 Beta virt. eigenvalues -- 7.05414 7.05967 7.09671 7.10548 7.18069 Beta virt. eigenvalues -- 7.18780 7.22673 7.26023 7.26844 7.30623 Beta virt. eigenvalues -- 7.36162 7.40150 7.50464 7.52595 7.61022 Beta virt. eigenvalues -- 7.73298 7.81429 7.84199 7.94547 8.22732 Beta virt. eigenvalues -- 8.35656 8.38062 13.80061 15.09891 15.28593 Beta virt. eigenvalues -- 15.45565 17.44612 17.53543 17.60162 18.25891 Beta virt. eigenvalues -- 19.30561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.407876 0.351287 -0.032311 -0.013683 0.024135 -0.017875 2 C 0.351287 6.127556 0.370796 0.454917 -0.140736 -0.087235 3 H -0.032311 0.370796 0.405927 0.000459 -0.041929 0.009873 4 H -0.013683 0.454917 0.000459 0.392776 -0.048834 -0.027696 5 C 0.024135 -0.140736 -0.041929 -0.048834 5.995824 0.224734 6 H -0.017875 -0.087235 0.009873 -0.027696 0.224734 0.665276 7 C 0.017652 0.140038 0.001345 0.006223 -0.081813 -0.099178 8 H 0.007475 0.028164 -0.000394 0.000319 -0.119025 -0.034784 9 H -0.001810 -0.102686 -0.032940 -0.005247 -0.042444 0.013695 10 C -0.017964 -0.087069 -0.009619 0.002907 0.014142 0.023612 11 H -0.005146 -0.006492 0.001580 -0.000152 -0.002184 0.003889 12 C -0.002852 -0.011742 0.003933 -0.001025 0.022102 0.006453 13 H -0.001009 -0.002964 -0.000138 -0.000110 0.012963 0.002607 14 H 0.000764 0.005030 0.001350 0.000023 -0.002143 -0.001081 15 H -0.000638 -0.000757 0.000298 0.000033 -0.000563 0.000054 16 O -0.001798 0.029270 0.002958 0.014368 -0.413915 -0.034554 17 O -0.004469 -0.000206 0.013568 0.003722 -0.060161 -0.012617 18 H -0.000989 0.002461 0.007420 -0.000723 -0.006913 0.005672 19 O -0.000336 0.010026 0.000131 -0.000724 -0.000034 -0.001294 20 O -0.022405 0.010338 0.001178 0.004948 -0.004295 -0.019307 7 8 9 10 11 12 1 H 0.017652 0.007475 -0.001810 -0.017964 -0.005146 -0.002852 2 C 0.140038 0.028164 -0.102686 -0.087069 -0.006492 -0.011742 3 H 0.001345 -0.000394 -0.032940 -0.009619 0.001580 0.003933 4 H 0.006223 0.000319 -0.005247 0.002907 -0.000152 -0.001025 5 C -0.081813 -0.119025 -0.042444 0.014142 -0.002184 0.022102 6 H -0.099178 -0.034784 0.013695 0.023612 0.003889 0.006453 7 C 6.044665 0.545223 0.060063 -0.228813 -0.019128 0.026840 8 H 0.545223 0.614865 -0.082860 -0.142939 0.029078 -0.068945 9 H 0.060063 -0.082860 0.810278 0.091152 -0.013180 0.017996 10 C -0.228813 -0.142939 0.091152 5.982414 0.359538 -0.407081 11 H -0.019128 0.029078 -0.013180 0.359538 0.602000 -0.154541 12 C 0.026840 -0.068945 0.017996 -0.407081 -0.154541 6.400794 13 H -0.037812 -0.040310 0.010539 -0.034992 -0.019915 0.435213 14 H 0.022779 0.007231 -0.030704 -0.004266 0.013200 0.371110 15 H -0.007545 -0.007163 -0.001093 -0.055291 -0.035755 0.473596 16 O 0.122286 0.027170 0.048158 -0.004290 -0.004344 -0.005591 17 O 0.010556 -0.018581 -0.043279 -0.002748 -0.000261 0.001284 18 H 0.013067 0.001580 -0.003369 0.002695 0.000949 0.000040 19 O 0.110349 0.012047 -0.010326 -0.130172 -0.110832 0.061480 20 O 0.004857 0.003246 -0.000932 -0.033587 -0.015261 0.006828 13 14 15 16 17 18 1 H -0.001009 0.000764 -0.000638 -0.001798 -0.004469 -0.000989 2 C -0.002964 0.005030 -0.000757 0.029270 -0.000206 0.002461 3 H -0.000138 0.001350 0.000298 0.002958 0.013568 0.007420 4 H -0.000110 0.000023 0.000033 0.014368 0.003722 -0.000723 5 C 0.012963 -0.002143 -0.000563 -0.413915 -0.060161 -0.006913 6 H 0.002607 -0.001081 0.000054 -0.034554 -0.012617 0.005672 7 C -0.037812 0.022779 -0.007545 0.122286 0.010556 0.013067 8 H -0.040310 0.007231 -0.007163 0.027170 -0.018581 0.001580 9 H 0.010539 -0.030704 -0.001093 0.048158 -0.043279 -0.003369 10 C -0.034992 -0.004266 -0.055291 -0.004290 -0.002748 0.002695 11 H -0.019915 0.013200 -0.035755 -0.004344 -0.000261 0.000949 12 C 0.435213 0.371110 0.473596 -0.005591 0.001284 0.000040 13 H 0.405559 -0.007392 0.001317 -0.000994 0.000663 0.000008 14 H -0.007392 0.360510 -0.008008 -0.000666 0.000508 -0.000071 15 H 0.001317 -0.008008 0.399340 -0.000153 0.000250 0.000009 16 O -0.000994 -0.000666 -0.000153 8.874633 -0.142637 0.013396 17 O 0.000663 0.000508 0.000250 -0.142637 8.361900 0.184650 18 H 0.000008 -0.000071 0.000009 0.013396 0.184650 0.641609 19 O 0.020631 -0.006750 0.025609 0.003213 -0.000339 -0.000060 20 O -0.000946 -0.001523 -0.002866 0.005198 -0.000481 -0.000129 19 20 1 H -0.000336 -0.022405 2 C 0.010026 0.010338 3 H 0.000131 0.001178 4 H -0.000724 0.004948 5 C -0.000034 -0.004295 6 H -0.001294 -0.019307 7 C 0.110349 0.004857 8 H 0.012047 0.003246 9 H -0.010326 -0.000932 10 C -0.130172 -0.033587 11 H -0.110832 -0.015261 12 C 0.061480 0.006828 13 H 0.020631 -0.000946 14 H -0.006750 -0.001523 15 H 0.025609 -0.002866 16 O 0.003213 0.005198 17 O -0.000339 -0.000481 18 H -0.000060 -0.000129 19 O 8.600831 -0.302960 20 O -0.302960 8.738123 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000307 0.001315 -0.000537 0.000253 -0.000105 -0.001218 2 C 0.001315 -0.000165 -0.001208 -0.001853 -0.000350 -0.000094 3 H -0.000537 -0.001208 0.000372 0.000202 0.000176 0.000692 4 H 0.000253 -0.001853 0.000202 0.000286 -0.000260 0.001130 5 C -0.000105 -0.000350 0.000176 -0.000260 0.006382 0.002760 6 H -0.001218 -0.000094 0.000692 0.001130 0.002760 0.000680 7 C -0.000917 -0.003527 -0.001721 -0.000433 -0.008237 -0.004102 8 H -0.000695 -0.001801 0.000032 -0.000013 0.005744 0.002213 9 H 0.001015 0.003173 0.000405 0.000260 -0.000858 -0.002067 10 C -0.000840 -0.000826 0.001691 0.000948 0.003958 0.000717 11 H 0.001487 0.003974 0.000455 0.000238 -0.002890 -0.002020 12 C 0.000162 0.001415 -0.000085 0.000041 -0.003848 -0.000874 13 H 0.000112 0.000289 0.000032 0.000000 -0.000716 -0.000229 14 H -0.000209 -0.000580 -0.000076 -0.000006 0.000781 0.000254 15 H 0.000059 0.000319 -0.000003 0.000012 -0.000440 -0.000117 16 O 0.000479 0.000062 -0.000641 -0.000746 -0.002988 -0.000223 17 O -0.000093 0.000050 0.000234 0.000195 0.000797 0.000019 18 H -0.000057 -0.000135 0.000052 0.000090 -0.000202 0.000088 19 O -0.000542 -0.002019 0.000134 0.000080 0.007177 0.005893 20 O 0.000428 0.000117 -0.000481 -0.000784 -0.005817 -0.003325 7 8 9 10 11 12 1 H -0.000917 -0.000695 0.001015 -0.000840 0.001487 0.000162 2 C -0.003527 -0.001801 0.003173 -0.000826 0.003974 0.001415 3 H -0.001721 0.000032 0.000405 0.001691 0.000455 -0.000085 4 H -0.000433 -0.000013 0.000260 0.000948 0.000238 0.000041 5 C -0.008237 0.005744 -0.000858 0.003958 -0.002890 -0.003848 6 H -0.004102 0.002213 -0.002067 0.000717 -0.002020 -0.000874 7 C -0.013848 -0.018314 0.025472 0.015746 0.014938 0.011366 8 H -0.018314 0.002998 0.003867 0.006736 0.001064 -0.004421 9 H 0.025472 0.003867 -0.013332 -0.013729 -0.005693 0.000467 10 C 0.015746 0.006736 -0.013729 0.048055 0.000424 -0.044353 11 H 0.014938 0.001064 -0.005693 0.000424 -0.001757 -0.005443 12 C 0.011366 -0.004421 0.000467 -0.044353 -0.005443 0.033117 13 H 0.004646 0.000811 -0.001406 -0.000960 -0.000303 -0.000752 14 H -0.007239 0.000193 0.001637 0.012947 0.001904 -0.007158 15 H 0.002982 -0.001035 0.000575 -0.027797 -0.001043 0.016132 16 O 0.000715 -0.001577 0.002110 -0.000070 0.000835 0.000363 17 O 0.000479 0.000493 -0.001099 -0.000424 -0.000145 -0.000027 18 H 0.000079 0.000061 -0.000047 0.000179 -0.000005 -0.000039 19 O -0.015982 0.009508 -0.000427 -0.040056 -0.004480 0.014910 20 O 0.004486 -0.003676 0.001305 0.025093 -0.003554 -0.004139 13 14 15 16 17 18 1 H 0.000112 -0.000209 0.000059 0.000479 -0.000093 -0.000057 2 C 0.000289 -0.000580 0.000319 0.000062 0.000050 -0.000135 3 H 0.000032 -0.000076 -0.000003 -0.000641 0.000234 0.000052 4 H 0.000000 -0.000006 0.000012 -0.000746 0.000195 0.000090 5 C -0.000716 0.000781 -0.000440 -0.002988 0.000797 -0.000202 6 H -0.000229 0.000254 -0.000117 -0.000223 0.000019 0.000088 7 C 0.004646 -0.007239 0.002982 0.000715 0.000479 0.000079 8 H 0.000811 0.000193 -0.001035 -0.001577 0.000493 0.000061 9 H -0.001406 0.001637 0.000575 0.002110 -0.001099 -0.000047 10 C -0.000960 0.012947 -0.027797 -0.000070 -0.000424 0.000179 11 H -0.000303 0.001904 -0.001043 0.000835 -0.000145 -0.000005 12 C -0.000752 -0.007158 0.016132 0.000363 -0.000027 -0.000039 13 H -0.002088 0.001166 0.000045 0.000122 -0.000036 -0.000009 14 H 0.001166 0.001888 -0.004619 -0.000181 0.000055 0.000012 15 H 0.000045 -0.004619 0.009258 0.000046 -0.000002 -0.000004 16 O 0.000122 -0.000181 0.000046 0.003279 -0.000234 -0.000243 17 O -0.000036 0.000055 -0.000002 -0.000234 -0.000032 0.000212 18 H -0.000009 0.000012 -0.000004 -0.000243 0.000212 0.000022 19 O -0.000948 -0.001172 0.009991 -0.001760 0.000222 0.000058 20 O -0.000412 0.000635 -0.001713 0.000759 -0.000079 -0.000040 19 20 1 H -0.000542 0.000428 2 C -0.002019 0.000117 3 H 0.000134 -0.000481 4 H 0.000080 -0.000784 5 C 0.007177 -0.005817 6 H 0.005893 -0.003325 7 C -0.015982 0.004486 8 H 0.009508 -0.003676 9 H -0.000427 0.001305 10 C -0.040056 0.025093 11 H -0.004480 -0.003554 12 C 0.014910 -0.004139 13 H -0.000948 -0.000412 14 H -0.001172 0.000635 15 H 0.009991 -0.001713 16 O -0.001760 0.000759 17 O 0.000222 -0.000079 18 H 0.000058 -0.000040 19 O 0.488958 -0.168644 20 O -0.168644 0.854097 Mulliken charges and spin densities: 1 2 1 H 0.314096 0.000404 2 C -1.089995 -0.001844 3 H 0.296515 -0.000274 4 H 0.217498 -0.000360 5 C 0.671089 0.001065 6 H 0.379755 0.000176 7 C -0.651655 0.006589 8 H 0.238604 0.002187 9 H 0.318990 0.001630 10 C 0.682373 -0.012560 11 H 0.376958 -0.002016 12 C -1.175891 0.006835 13 H 0.257083 -0.000637 14 H 0.280098 0.000234 15 H 0.219327 0.002647 16 O -0.531708 0.000108 17 O -0.291321 0.000585 18 H 0.138699 0.000073 19 O -0.280490 0.300902 20 O -0.370026 0.694258 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.261886 -0.002074 5 C 1.050845 0.001241 7 C -0.094061 0.010405 10 C 1.059331 -0.014577 12 C -0.419382 0.009079 16 O -0.531708 0.000108 17 O -0.152622 0.000658 19 O -0.280490 0.300902 20 O -0.370026 0.694258 Electronic spatial extent (au): = 1479.2393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4625 Y= 1.4043 Z= 2.4417 Tot= 2.8545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8988 YY= -57.0896 ZZ= -55.1448 XY= -7.4795 XZ= 2.1227 YZ= -0.1939 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1456 YY= -2.0452 ZZ= -0.1004 XY= -7.4795 XZ= 2.1227 YZ= -0.1939 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.1360 YYY= 0.4869 ZZZ= -4.8921 XYY= 2.8737 XXY= 3.3808 XXZ= 18.3373 XZZ= -0.8670 YZZ= 0.2329 YYZ= -0.1242 XYZ= 3.3132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1022.3251 YYYY= -451.0082 ZZZZ= -203.1845 XXXY= -2.3701 XXXZ= 30.6540 YYYX= 1.1065 YYYZ= 3.3821 ZZZX= 0.9388 ZZZY= 4.0743 XXYY= -288.3934 XXZZ= -236.7395 YYZZ= -104.6035 XXYZ= 1.0182 YYXZ= -1.0225 ZZXY= 6.4660 N-N= 4.985523168659D+02 E-N=-2.164083985614D+03 KE= 4.950181217297D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.08031 0.02866 0.02679 2 C(13) -0.00032 -0.36040 -0.12860 -0.12022 3 H(1) 0.00000 -0.01782 -0.00636 -0.00594 4 H(1) -0.00001 -0.05423 -0.01935 -0.01809 5 C(13) 0.00115 1.29415 0.46179 0.43168 6 H(1) 0.00040 1.79506 0.64052 0.59877 7 C(13) 0.01102 12.38508 4.41931 4.13122 8 H(1) 0.00001 0.04792 0.01710 0.01598 9 H(1) 0.00108 4.81293 1.71737 1.60542 10 C(13) -0.01017 -11.43312 -4.07962 -3.81368 11 H(1) 0.00145 6.47180 2.30930 2.15876 12 C(13) 0.00262 2.94273 1.05004 0.98159 13 H(1) -0.00013 -0.56258 -0.20074 -0.18766 14 H(1) 0.00009 0.40124 0.14317 0.13384 15 H(1) -0.00007 -0.30736 -0.10967 -0.10252 16 O(17) 0.00186 -1.12736 -0.40227 -0.37605 17 O(17) -0.00025 0.14864 0.05304 0.04958 18 H(1) -0.00001 -0.03380 -0.01206 -0.01127 19 O(17) 0.04229 -25.63472 -9.14711 -8.55082 20 O(17) 0.03942 -23.89696 -8.52703 -7.97117 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003130 -0.004920 0.001790 2 Atom 0.003859 -0.002683 -0.001175 3 Atom 0.001556 -0.001414 -0.000143 4 Atom 0.002973 -0.001815 -0.001158 5 Atom 0.007009 -0.002751 -0.004258 6 Atom 0.014900 -0.006512 -0.008388 7 Atom 0.019823 -0.005103 -0.014720 8 Atom 0.000484 0.002449 -0.002933 9 Atom 0.000098 0.001807 -0.001905 10 Atom -0.001618 0.007171 -0.005553 11 Atom -0.008024 -0.000020 0.008044 12 Atom -0.007181 0.013339 -0.006159 13 Atom -0.004016 0.008079 -0.004062 14 Atom -0.002482 0.003574 -0.001093 15 Atom -0.001709 0.004581 -0.002871 16 Atom 0.006292 -0.003289 -0.003004 17 Atom 0.001084 0.000508 -0.001592 18 Atom 0.001294 -0.000532 -0.000763 19 Atom 0.927808 -0.849644 -0.078164 20 Atom 1.689356 -1.512616 -0.176740 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000172 0.007606 -0.000119 2 Atom 0.000765 0.004009 0.000495 3 Atom 0.000976 0.002382 0.000632 4 Atom -0.000451 0.001983 -0.000220 5 Atom 0.004487 0.002042 0.001253 6 Atom 0.003134 -0.004106 -0.000527 7 Atom 0.015460 0.001131 0.000604 8 Atom 0.006867 -0.002629 -0.003271 9 Atom 0.003734 0.001484 0.002644 10 Atom 0.006154 0.005535 0.010991 11 Atom 0.003881 0.006838 0.012922 12 Atom -0.002185 -0.000520 0.004321 13 Atom -0.001504 -0.000032 -0.000746 14 Atom 0.000187 0.000185 0.002800 15 Atom -0.005151 -0.002627 0.004509 16 Atom 0.000524 -0.003780 0.000369 17 Atom 0.001679 0.000441 0.000599 18 Atom 0.000615 0.000326 0.000094 19 Atom 0.006744 -1.147258 0.045592 20 Atom -0.017495 -2.023597 0.020661 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.763 -0.986 -0.922 -0.6724 -0.1094 0.7321 1 H(1) Bbb -0.0049 -2.625 -0.937 -0.876 -0.0637 0.9939 0.0899 Bcc 0.0101 5.388 1.923 1.797 0.7374 -0.0138 0.6753 Baa -0.0034 -0.456 -0.163 -0.152 -0.4731 -0.0995 0.8754 2 C(13) Bbb -0.0028 -0.372 -0.133 -0.124 -0.1374 0.9898 0.0383 Bcc 0.0062 0.828 0.295 0.276 0.8702 0.1021 0.4819 Baa -0.0018 -0.979 -0.349 -0.327 -0.6044 0.2815 0.7453 3 H(1) Bbb -0.0017 -0.893 -0.319 -0.298 -0.0138 0.9317 -0.3630 Bcc 0.0035 1.873 0.668 0.625 0.7966 0.2297 0.5592 Baa -0.0020 -1.050 -0.375 -0.350 -0.3294 0.3111 0.8915 4 H(1) Bbb -0.0018 -0.986 -0.352 -0.329 0.1947 0.9463 -0.2582 Bcc 0.0038 2.036 0.726 0.679 0.9239 -0.0885 0.3723 Baa -0.0050 -0.673 -0.240 -0.224 0.1081 -0.6369 0.7633 5 C(13) Bbb -0.0042 -0.558 -0.199 -0.186 -0.3871 0.6803 0.6224 Bcc 0.0092 1.231 0.439 0.411 0.9157 0.3627 0.1730 Baa -0.0091 -4.850 -1.731 -1.618 0.1693 -0.0043 0.9856 6 H(1) Bbb -0.0070 -3.713 -1.325 -1.239 -0.1367 0.9902 0.0278 Bcc 0.0161 8.564 3.056 2.857 0.9760 0.1395 -0.1670 Baa -0.0148 -1.981 -0.707 -0.661 -0.0167 -0.0358 0.9992 7 C(13) Bbb -0.0125 -1.677 -0.598 -0.559 -0.4321 0.9015 0.0251 Bcc 0.0273 3.658 1.305 1.220 0.9017 0.4313 0.0305 Baa -0.0055 -2.929 -1.045 -0.977 0.7257 -0.6774 -0.1206 8 H(1) Bbb -0.0043 -2.293 -0.818 -0.765 0.2989 0.1525 0.9420 Bcc 0.0098 5.222 1.863 1.742 0.6197 0.7196 -0.3131 Baa -0.0034 -1.829 -0.653 -0.610 0.3369 -0.6048 0.7216 9 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 0.7521 -0.2882 -0.5927 Bcc 0.0059 3.164 1.129 1.055 0.5664 0.7424 0.3578 Baa -0.0123 -1.645 -0.587 -0.549 -0.2076 -0.4310 0.8781 10 C(13) Bbb -0.0048 -0.642 -0.229 -0.214 0.8928 -0.4504 -0.0100 Bcc 0.0170 2.287 0.816 0.763 0.3998 0.7819 0.4783 Baa -0.0108 -5.778 -2.062 -1.927 0.7958 0.3251 -0.5109 11 H(1) Bbb -0.0089 -4.758 -1.698 -1.587 -0.5416 0.7595 -0.3603 Bcc 0.0197 10.535 3.759 3.514 0.2709 0.5634 0.7805 Baa -0.0074 -0.996 -0.355 -0.332 0.9820 0.0665 0.1768 12 C(13) Bbb -0.0071 -0.948 -0.338 -0.316 -0.1583 -0.2208 0.9624 Bcc 0.0145 1.944 0.694 0.648 -0.1031 0.9731 0.2063 Baa -0.0043 -2.286 -0.816 -0.762 0.8147 0.1332 0.5644 13 H(1) Bbb -0.0040 -2.146 -0.766 -0.716 -0.5672 -0.0198 0.8233 Bcc 0.0083 4.432 1.581 1.478 -0.1208 0.9909 -0.0594 Baa -0.0025 -1.358 -0.485 -0.453 0.8461 0.2002 -0.4939 14 H(1) Bbb -0.0023 -1.253 -0.447 -0.418 0.5319 -0.3756 0.7590 Bcc 0.0049 2.611 0.932 0.871 0.0336 0.9049 0.4243 Baa -0.0051 -2.700 -0.963 -0.900 0.3325 -0.2479 0.9099 15 H(1) Bbb -0.0046 -2.447 -0.873 -0.816 0.8268 0.5407 -0.1548 Bcc 0.0096 5.147 1.836 1.717 -0.4537 0.8038 0.3848 Baa -0.0046 0.330 0.118 0.110 0.3202 -0.3827 0.8666 16 O(17) Bbb -0.0031 0.223 0.080 0.074 0.0981 0.9233 0.3715 Bcc 0.0076 -0.553 -0.197 -0.185 0.9422 0.0339 -0.3332 Baa -0.0018 0.127 0.045 0.042 0.0030 -0.2585 0.9660 17 O(17) Bbb -0.0009 0.063 0.023 0.021 -0.6635 0.7222 0.1953 Bcc 0.0026 -0.190 -0.068 -0.063 0.7481 0.6416 0.1694 Baa -0.0008 -0.434 -0.155 -0.145 -0.1543 0.0056 0.9880 18 H(1) Bbb -0.0007 -0.384 -0.137 -0.128 -0.2842 0.9575 -0.0498 Bcc 0.0015 0.817 0.292 0.273 0.9463 0.2885 0.1461 Baa -0.8821 63.827 22.775 21.291 -0.3292 0.7917 -0.5147 19 O(17) Bbb -0.7956 57.566 20.541 19.202 0.4371 0.6109 0.6601 Bcc 1.6776 -121.393 -43.316 -40.492 0.8370 -0.0076 -0.5471 Baa -1.5143 109.571 39.098 36.549 -0.0952 0.9826 -0.1592 20 O(17) Bbb -1.4705 106.407 37.969 35.493 0.5307 0.1854 0.8270 Bcc 2.9848 -215.978 -77.066 -72.043 0.8422 -0.0058 -0.5391 --------------------------------------------------------------------------------- 1\1\GINC-NODE352\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.360051 316,1.5606808301,1.5580628817\C,-1.2554855962,1.0712947457,1.178911293 5\H,-1.5686860623,0.3121886268,1.8958539131\H,-2.0377553675,1.82559063 35,1.0974659948\C,-0.9806638751,0.4610938023,-0.1840233222\H,-0.596937 4851,1.2330391431,-0.8538967833\C,-0.0169293437,-0.7225617484,-0.16080 99214\H,0.0441141493,-1.1387348058,-1.1682702418\H,-0.4343274066,-1.49 92338348,0.4825372467\C,1.3883607166,-0.424889838,0.3330032573\H,1.377 3908834,0.0599653661,1.3082896118\C,2.2752290697,-1.6510795214,0.34477 81016\H,2.3337938101,-2.0937009693,-0.649478823\H,1.8608555407,-2.3937 156497,1.0251111162\H,3.2810889618,-1.3995152686,0.6760029443\O,-2.181 5663874,0.0918749524,-0.8599231166\O,-2.8333115396,-0.9399303586,-0.11 87950421\H,-3.5849865101,-0.4640807579,0.2467752758\O,2.0335050063,0.5 259987272,-0.5702368612\O,1.8147687517,1.7629469253,-0.2331395252\\Ver sion=EM64L-G09RevD.01\State=2-A\HF=-497.865045\S2=0.754691\S2-1=0.\S2A =0.750014\RMSD=3.407e-09\RMSF=1.334e-05\Dipole=-0.1934854,-0.5628008,0 .952387\Quadrupole=1.6328359,-1.5221037,-0.1107321,-5.5450237,-1.61757 95,0.0622011\PG=C01 [X(C5H11O4)]\\@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 2 days 13 hours 56 minutes 50.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 06:00:50 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r030.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.360051316,1.5606808301,1.5580628817 C,0,-1.2554855962,1.0712947457,1.1789112935 H,0,-1.5686860623,0.3121886268,1.8958539131 H,0,-2.0377553675,1.8255906335,1.0974659948 C,0,-0.9806638751,0.4610938023,-0.1840233222 H,0,-0.5969374851,1.2330391431,-0.8538967833 C,0,-0.0169293437,-0.7225617484,-0.1608099214 H,0,0.0441141493,-1.1387348058,-1.1682702418 H,0,-0.4343274066,-1.4992338348,0.4825372467 C,0,1.3883607166,-0.424889838,0.3330032573 H,0,1.3773908834,0.0599653661,1.3082896118 C,0,2.2752290697,-1.6510795214,0.3447781016 H,0,2.3337938101,-2.0937009693,-0.649478823 H,0,1.8608555407,-2.3937156497,1.0251111162 H,0,3.2810889618,-1.3995152686,0.6760029443 O,0,-2.1815663874,0.0918749524,-0.8599231166 O,0,-2.8333115396,-0.9399303586,-0.1187950421 H,0,-3.5849865101,-0.4640807579,0.2467752758 O,0,2.0335050063,0.5259987272,-0.5702368612 O,0,1.8147687517,1.7629469253,-0.2331395252 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5184 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5266 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4266 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.519 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5133 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4616 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4278 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9618 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3006 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6819 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.7779 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1465 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.9602 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.2539 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9385 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.2827 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.3446 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.1428 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.6145 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.8456 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.7522 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.472 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.6193 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.9162 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.1006 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.8428 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.5548 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.6544 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.7006 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 109.5696 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.0764 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.5565 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.8591 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.6981 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5358 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.8953 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.2636 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.7721 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.6093 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.9862 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3323 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.6029 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -55.099 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 68.1751 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -166.0511 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -175.6821 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -52.408 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 73.3659 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 63.5242 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -173.2017 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -47.4278 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 175.1411 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 59.0569 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -62.113 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -61.7639 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -177.8481 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 60.9819 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 48.1256 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -67.9586 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 170.8715 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -64.2324 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 179.6018 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 64.0099 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 53.3356 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 179.1734 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -63.2402 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 175.886 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -58.2762 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 59.3103 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -68.4027 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 57.4351 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 175.0215 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 57.5666 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -61.7437 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 178.395 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -176.2842 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 64.4055 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -55.4558 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -62.1878 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 178.5019 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 58.6406 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 89.0982 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -31.2654 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -149.1144 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 107.9548 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 -0.360051 1.560681 1.558063 2 6 0 -1.255486 1.071295 1.178911 3 1 0 -1.568686 0.312189 1.895854 4 1 0 -2.037755 1.825591 1.097466 5 6 0 -0.980664 0.461094 -0.184023 6 1 0 -0.596937 1.233039 -0.853897 7 6 0 -0.016929 -0.722562 -0.160810 8 1 0 0.044114 -1.138735 -1.168270 9 1 0 -0.434327 -1.499234 0.482537 10 6 0 1.388361 -0.424890 0.333003 11 1 0 1.377391 0.059965 1.308290 12 6 0 2.275229 -1.651080 0.344778 13 1 0 2.333794 -2.093701 -0.649479 14 1 0 1.860856 -2.393716 1.025111 15 1 0 3.281089 -1.399515 0.676003 16 8 0 -2.181566 0.091875 -0.859923 17 8 0 -2.833312 -0.939930 -0.118795 18 1 0 -3.584987 -0.464081 0.246775 19 8 0 2.033505 0.525999 -0.570237 20 8 0 1.814769 1.762947 -0.233140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088603 0.000000 3 H 1.770207 1.090112 0.000000 4 H 1.759835 1.089744 1.774214 0.000000 5 C 2.151538 1.518375 2.166525 2.149769 0.000000 6 H 2.445611 2.142932 3.058331 2.496976 1.091731 7 C 2.878446 2.558671 2.776423 3.487130 1.526553 8 H 3.857860 3.475982 3.754352 4.272583 2.139711 9 H 3.244280 2.786908 2.562320 3.742135 2.141418 10 C 2.915511 3.153419 3.424896 4.169813 2.581581 11 H 2.309381 2.823396 3.014667 3.850338 2.819277 12 C 4.328067 4.535752 4.586496 5.590672 3.916854 13 H 5.048222 5.122805 5.243698 6.125611 4.210612 14 H 4.566587 4.662782 4.454421 5.745167 4.205494 15 H 4.774798 5.190215 5.285668 6.234504 4.729064 16 O 3.364813 2.444122 2.831690 2.618745 1.426650 17 O 3.896399 2.866811 2.688102 3.124149 2.323667 18 H 4.027324 2.941569 2.718000 2.891400 2.797147 19 O 3.365908 3.764881 4.370709 4.587519 3.039504 20 O 2.824741 3.449454 4.252656 4.076319 3.084101 6 7 8 9 10 6 H 0.000000 7 C 2.154334 0.000000 8 H 2.476911 1.091743 0.000000 9 H 3.045950 1.091484 1.756141 0.000000 10 C 2.845851 1.518980 2.137848 2.121030 0.000000 11 H 3.154223 2.171343 3.057427 2.528892 1.089215 12 C 4.243148 2.524233 2.744027 2.717302 1.513346 13 H 4.438262 2.764909 2.534509 3.049155 2.155005 14 H 4.767050 2.779432 3.112306 2.522370 2.139752 15 H 4.930520 3.469214 3.734616 3.721786 2.156377 16 O 1.952778 2.416137 2.561861 2.717843 3.799276 17 O 3.203676 2.825070 3.069283 2.535655 4.276904 18 H 3.608342 3.600551 3.953212 3.324722 4.974249 19 O 2.738539 2.435326 2.662078 3.361562 1.461589 20 O 2.546069 3.088382 3.525542 4.026469 2.299776 11 12 13 14 15 11 H 0.000000 12 C 2.159199 0.000000 13 H 3.063632 1.089904 0.000000 14 H 2.516839 1.089067 1.765766 0.000000 15 H 2.480713 1.088462 1.770922 1.768438 0.000000 16 O 4.167534 4.934797 5.020907 5.106142 5.867190 17 O 4.557014 5.178593 5.320882 5.045515 6.182946 18 H 5.101630 5.980025 6.204103 5.829794 6.942785 19 O 2.043657 2.373890 2.638045 3.331617 2.610974 20 O 2.338258 3.493077 3.913625 4.343174 3.602472 16 17 18 19 20 16 O 0.000000 17 O 1.427818 0.000000 18 H 1.871752 0.961816 0.000000 19 O 4.247259 5.102808 5.763264 0.000000 20 O 4.376761 5.378036 5.860659 1.300585 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 0.334000 -1.578257 1.539314 2 6 0 1.233856 -1.084812 1.176231 3 1 0 1.538339 -0.333485 1.905026 4 1 0 2.017141 -1.838188 1.096043 5 6 0 0.975324 -0.459942 -0.183240 6 1 0 0.599757 -1.224615 -0.865956 7 6 0 0.011231 0.723397 -0.158821 8 1 0 -0.037777 1.150415 -1.162394 9 1 0 0.420785 1.493082 0.497827 10 6 0 -1.399843 0.420420 0.314860 11 1 0 -1.400510 -0.074928 1.284921 12 6 0 -2.286943 1.646415 0.329223 13 1 0 -2.333634 2.099737 -0.660832 14 1 0 -1.880853 2.381667 1.022449 15 1 0 -3.296672 1.391295 0.645626 16 8 0 2.184200 -0.083458 -0.840665 17 8 0 2.826880 0.940290 -0.080686 18 1 0 3.574176 0.460522 0.288720 19 8 0 -2.033988 -0.520667 -0.606258 20 8 0 -1.819155 -1.761180 -0.279924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5312858 0.9474959 0.8016857 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.5647878733 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.5523168659 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865044961 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.80177659D+02 **** Warning!!: The largest beta MO coefficient is 0.79763915D+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= 6.70D+01 1.56D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D+01 2.73D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D+00 1.48D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.73D-02 1.73D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.70D-04 1.27D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.39D-06 1.20D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.20D-08 1.07D-05. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.20D-10 1.06D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.38D-12 1.02D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.36D-14 1.42D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.07D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 470 with 63 vectors. Isotropic polarizability for W= 0.000000 82.54 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 -- -19.37488 -19.32377 -19.31397 -19.31192 -10.36242 Alpha occ. eigenvalues -- -10.34764 -10.29667 -10.29557 -10.28145 -1.30983 Alpha occ. eigenvalues -- -1.23719 -1.02367 -0.99693 -0.89166 -0.85075 Alpha occ. eigenvalues -- -0.80443 -0.72401 -0.69427 -0.63241 -0.62180 Alpha occ. eigenvalues -- -0.60948 -0.57506 -0.56937 -0.55878 -0.53861 Alpha occ. eigenvalues -- -0.51308 -0.50360 -0.49395 -0.47768 -0.47648 Alpha occ. eigenvalues -- -0.45609 -0.43998 -0.43200 -0.38969 -0.36929 Alpha occ. eigenvalues -- -0.36519 -0.35773 Alpha virt. eigenvalues -- 0.02712 0.03230 0.03948 0.04315 0.05214 Alpha virt. eigenvalues -- 0.05634 0.05673 0.06524 0.07131 0.07812 Alpha virt. eigenvalues -- 0.08173 0.09676 0.10535 0.10643 0.11355 Alpha virt. eigenvalues -- 0.11547 0.11903 0.12603 0.12892 0.13148 Alpha virt. eigenvalues -- 0.13748 0.14031 0.14413 0.14798 0.15111 Alpha virt. eigenvalues -- 0.15451 0.16088 0.16202 0.16534 0.17493 Alpha virt. eigenvalues -- 0.18066 0.18770 0.19871 0.20309 0.20586 Alpha virt. eigenvalues -- 0.21035 0.21549 0.22205 0.22834 0.23540 Alpha virt. eigenvalues -- 0.23931 0.24272 0.25252 0.25525 0.25948 Alpha virt. eigenvalues -- 0.26269 0.26335 0.26706 0.27745 0.28199 Alpha virt. eigenvalues -- 0.28603 0.28798 0.29439 0.29551 0.30409 Alpha virt. eigenvalues -- 0.30946 0.30997 0.31800 0.32025 0.32186 Alpha virt. eigenvalues -- 0.33063 0.33570 0.34054 0.34905 0.35367 Alpha virt. eigenvalues -- 0.35679 0.36411 0.37068 0.38081 0.38399 Alpha virt. eigenvalues -- 0.38999 0.39106 0.39780 0.39939 0.40228 Alpha virt. eigenvalues -- 0.40922 0.41172 0.41356 0.42247 0.42430 Alpha virt. eigenvalues -- 0.42921 0.43387 0.43875 0.44673 0.44946 Alpha virt. eigenvalues -- 0.45328 0.45369 0.45868 0.46474 0.46880 Alpha virt. eigenvalues -- 0.47351 0.48306 0.48678 0.49204 0.49723 Alpha virt. eigenvalues -- 0.50436 0.51159 0.51481 0.52271 0.53127 Alpha virt. eigenvalues -- 0.53537 0.53696 0.54726 0.54781 0.55647 Alpha virt. eigenvalues -- 0.56397 0.57098 0.57680 0.58195 0.59020 Alpha virt. eigenvalues -- 0.59256 0.59992 0.60175 0.60711 0.61433 Alpha virt. eigenvalues -- 0.62117 0.62885 0.63004 0.64736 0.65261 Alpha virt. eigenvalues -- 0.65998 0.67018 0.67534 0.68699 0.69500 Alpha virt. eigenvalues -- 0.70328 0.70687 0.71919 0.72356 0.72939 Alpha virt. eigenvalues -- 0.74063 0.75014 0.75458 0.75844 0.76436 Alpha virt. eigenvalues -- 0.77744 0.78122 0.79257 0.79560 0.79928 Alpha virt. eigenvalues -- 0.80613 0.81008 0.81544 0.82009 0.82586 Alpha virt. eigenvalues -- 0.83076 0.83990 0.85026 0.85571 0.85832 Alpha virt. eigenvalues -- 0.86480 0.87171 0.87828 0.88970 0.89390 Alpha virt. eigenvalues -- 0.89420 0.90250 0.90651 0.91741 0.92127 Alpha virt. eigenvalues -- 0.92468 0.92847 0.93955 0.94094 0.95242 Alpha virt. eigenvalues -- 0.96125 0.96333 0.97058 0.97729 0.98881 Alpha virt. eigenvalues -- 0.99134 0.99517 1.00397 1.01307 1.01568 Alpha virt. eigenvalues -- 1.02098 1.02668 1.03497 1.04444 1.04853 Alpha virt. eigenvalues -- 1.05128 1.05662 1.06413 1.07104 1.08269 Alpha virt. eigenvalues -- 1.08959 1.09535 1.09957 1.10129 1.11266 Alpha virt. eigenvalues -- 1.11943 1.12310 1.12788 1.13413 1.13991 Alpha virt. eigenvalues -- 1.15813 1.16660 1.16985 1.17860 1.18208 Alpha virt. eigenvalues -- 1.18611 1.19569 1.20623 1.21455 1.21996 Alpha virt. eigenvalues -- 1.22231 1.23474 1.23832 1.25111 1.25808 Alpha virt. eigenvalues -- 1.26773 1.27582 1.28629 1.28958 1.30069 Alpha virt. eigenvalues -- 1.30153 1.32130 1.32524 1.33247 1.34511 Alpha virt. eigenvalues -- 1.34781 1.35421 1.37348 1.37786 1.38482 Alpha virt. eigenvalues -- 1.38926 1.39652 1.39904 1.41367 1.41762 Alpha virt. eigenvalues -- 1.42126 1.42789 1.44919 1.45747 1.46680 Alpha virt. eigenvalues -- 1.47588 1.48370 1.48999 1.50164 1.50424 Alpha virt. eigenvalues -- 1.50774 1.51741 1.52591 1.54047 1.54391 Alpha virt. eigenvalues -- 1.55862 1.56296 1.56857 1.57739 1.58493 Alpha virt. eigenvalues -- 1.59183 1.59580 1.60222 1.60900 1.61371 Alpha virt. eigenvalues -- 1.61419 1.62507 1.63405 1.64468 1.65395 Alpha virt. eigenvalues -- 1.66164 1.67426 1.68349 1.69118 1.69617 Alpha virt. eigenvalues -- 1.70122 1.70840 1.71185 1.72017 1.73734 Alpha virt. eigenvalues -- 1.74427 1.74572 1.75395 1.76100 1.76505 Alpha virt. eigenvalues -- 1.76815 1.78939 1.79811 1.80273 1.81065 Alpha virt. eigenvalues -- 1.81671 1.82413 1.83474 1.84476 1.85000 Alpha virt. eigenvalues -- 1.86511 1.86738 1.88395 1.89183 1.90275 Alpha virt. eigenvalues -- 1.90868 1.91466 1.91596 1.92388 1.93626 Alpha virt. eigenvalues -- 1.95981 1.97089 1.98003 1.99656 2.00617 Alpha virt. eigenvalues -- 2.01259 2.02009 2.03315 2.03712 2.05362 Alpha virt. eigenvalues -- 2.06633 2.07350 2.08381 2.09075 2.10805 Alpha virt. eigenvalues -- 2.11303 2.12616 2.13742 2.14310 2.15012 Alpha virt. eigenvalues -- 2.15845 2.16593 2.17447 2.18179 2.19274 Alpha virt. eigenvalues -- 2.19738 2.22805 2.23605 2.24072 2.25452 Alpha virt. eigenvalues -- 2.25728 2.27094 2.28069 2.29830 2.30891 Alpha virt. eigenvalues -- 2.31761 2.33857 2.35299 2.35769 2.36248 Alpha virt. eigenvalues -- 2.37243 2.39580 2.39795 2.40417 2.42264 Alpha virt. eigenvalues -- 2.42831 2.44338 2.46288 2.47986 2.49615 Alpha virt. eigenvalues -- 2.50662 2.51592 2.53611 2.54926 2.55701 Alpha virt. eigenvalues -- 2.56771 2.58643 2.59636 2.61057 2.63139 Alpha virt. eigenvalues -- 2.64989 2.67844 2.70160 2.72439 2.74138 Alpha virt. eigenvalues -- 2.74970 2.76460 2.77761 2.79038 2.81718 Alpha virt. eigenvalues -- 2.83618 2.85208 2.86490 2.87444 2.89153 Alpha virt. eigenvalues -- 2.91618 2.92249 2.95173 2.97488 2.99100 Alpha virt. eigenvalues -- 3.01046 3.04623 3.06756 3.08266 3.11590 Alpha virt. eigenvalues -- 3.12803 3.14688 3.16893 3.20483 3.20966 Alpha virt. eigenvalues -- 3.21828 3.25490 3.25869 3.26170 3.28781 Alpha virt. eigenvalues -- 3.30583 3.30963 3.32503 3.33382 3.35301 Alpha virt. eigenvalues -- 3.35847 3.38234 3.39506 3.40237 3.43807 Alpha virt. eigenvalues -- 3.44880 3.46922 3.47173 3.47857 3.48574 Alpha virt. eigenvalues -- 3.51091 3.51783 3.51967 3.52800 3.53527 Alpha virt. eigenvalues -- 3.56193 3.57990 3.58441 3.58598 3.60530 Alpha virt. eigenvalues -- 3.61264 3.65314 3.65556 3.66644 3.67310 Alpha virt. eigenvalues -- 3.68437 3.70669 3.71246 3.73128 3.73999 Alpha virt. eigenvalues -- 3.75334 3.75842 3.76924 3.78726 3.79872 Alpha virt. eigenvalues -- 3.81341 3.82985 3.84694 3.85575 3.86082 Alpha virt. eigenvalues -- 3.87956 3.91566 3.91905 3.93442 3.93784 Alpha virt. eigenvalues -- 3.96064 3.98036 3.98761 3.99845 4.00655 Alpha virt. eigenvalues -- 4.02110 4.04079 4.05572 4.06054 4.07249 Alpha virt. eigenvalues -- 4.07749 4.08386 4.09893 4.10937 4.11830 Alpha virt. eigenvalues -- 4.12831 4.13548 4.14774 4.17204 4.18327 Alpha virt. eigenvalues -- 4.18597 4.22899 4.23446 4.24605 4.25804 Alpha virt. eigenvalues -- 4.28474 4.31080 4.32825 4.34387 4.34770 Alpha virt. eigenvalues -- 4.35660 4.38576 4.40965 4.42525 4.43324 Alpha virt. eigenvalues -- 4.44039 4.46276 4.48615 4.48836 4.49674 Alpha virt. eigenvalues -- 4.51773 4.52531 4.53850 4.54910 4.57021 Alpha virt. eigenvalues -- 4.58676 4.59458 4.60930 4.61913 4.63908 Alpha virt. eigenvalues -- 4.66227 4.67806 4.68262 4.69897 4.70911 Alpha virt. eigenvalues -- 4.71199 4.73869 4.75224 4.77550 4.79456 Alpha virt. eigenvalues -- 4.80503 4.82342 4.87577 4.88930 4.90933 Alpha virt. eigenvalues -- 4.92023 4.93481 4.93618 4.95008 4.98297 Alpha virt. eigenvalues -- 4.99414 5.01191 5.02347 5.04023 5.05459 Alpha virt. eigenvalues -- 5.07091 5.09019 5.09288 5.12685 5.13186 Alpha virt. eigenvalues -- 5.14216 5.15869 5.18341 5.19694 5.21279 Alpha virt. eigenvalues -- 5.22156 5.24313 5.24862 5.25563 5.27800 Alpha virt. eigenvalues -- 5.28669 5.30302 5.31520 5.32585 5.35618 Alpha virt. eigenvalues -- 5.36364 5.40023 5.43926 5.44380 5.46429 Alpha virt. eigenvalues -- 5.51066 5.53826 5.55120 5.58220 5.59095 Alpha virt. eigenvalues -- 5.61930 5.62345 5.67217 5.68932 5.71131 Alpha virt. eigenvalues -- 5.76792 5.80003 5.82633 5.85226 5.88386 Alpha virt. eigenvalues -- 5.89629 5.92745 5.93499 5.94885 5.96017 Alpha virt. eigenvalues -- 6.00154 6.04573 6.05988 6.08311 6.09947 Alpha virt. eigenvalues -- 6.17301 6.20872 6.24452 6.27266 6.29062 Alpha virt. eigenvalues -- 6.33243 6.35065 6.37294 6.40081 6.43766 Alpha virt. eigenvalues -- 6.45256 6.48037 6.50106 6.51773 6.54295 Alpha virt. eigenvalues -- 6.57192 6.59495 6.63024 6.64209 6.65138 Alpha virt. eigenvalues -- 6.65302 6.68609 6.69943 6.73844 6.75607 Alpha virt. eigenvalues -- 6.79961 6.82852 6.83873 6.89553 6.91466 Alpha virt. eigenvalues -- 6.93258 6.96670 6.97997 7.01692 7.03162 Alpha virt. eigenvalues -- 7.03470 7.09465 7.10429 7.15275 7.18132 Alpha virt. eigenvalues -- 7.20205 7.24833 7.26763 7.28013 7.35981 Alpha virt. eigenvalues -- 7.38662 7.48786 7.51226 7.60997 7.73287 Alpha virt. eigenvalues -- 7.80876 7.83803 7.93223 8.22702 8.34652 Alpha virt. eigenvalues -- 8.38053 13.77291 15.09860 15.27207 15.45528 Alpha virt. eigenvalues -- 17.44604 17.53554 17.60128 18.25882 19.30544 Beta occ. eigenvalues -- -19.36568 -19.31394 -19.31191 -19.30716 -10.36273 Beta occ. eigenvalues -- -10.34763 -10.29639 -10.29551 -10.28146 -1.28121 Beta occ. eigenvalues -- -1.23713 -1.02330 -0.97256 -0.88137 -0.84270 Beta occ. eigenvalues -- -0.80378 -0.72021 -0.69143 -0.62327 -0.61319 Beta occ. eigenvalues -- -0.59281 -0.56366 -0.55947 -0.54973 -0.52244 Beta occ. eigenvalues -- -0.50554 -0.49998 -0.48775 -0.47649 -0.46709 Beta occ. eigenvalues -- -0.44482 -0.43584 -0.42964 -0.38875 -0.35850 Beta occ. eigenvalues -- -0.34999 Beta virt. eigenvalues -- -0.03355 0.02723 0.03232 0.03993 0.04321 Beta virt. eigenvalues -- 0.05217 0.05637 0.05716 0.06552 0.07147 Beta virt. eigenvalues -- 0.07822 0.08190 0.09687 0.10559 0.10652 Beta virt. eigenvalues -- 0.11484 0.11610 0.11950 0.12614 0.12909 Beta virt. eigenvalues -- 0.13184 0.13760 0.14084 0.14443 0.14909 Beta virt. eigenvalues -- 0.15135 0.15659 0.16143 0.16313 0.16563 Beta virt. eigenvalues -- 0.17545 0.18115 0.18883 0.19930 0.20409 Beta virt. eigenvalues -- 0.20645 0.21444 0.21582 0.22383 0.23013 Beta virt. eigenvalues -- 0.23588 0.23976 0.24354 0.25337 0.25588 Beta virt. eigenvalues -- 0.25982 0.26430 0.26554 0.26801 0.27927 Beta virt. eigenvalues -- 0.28250 0.28673 0.28905 0.29527 0.29664 Beta virt. eigenvalues -- 0.30474 0.31022 0.31168 0.31848 0.32056 Beta virt. eigenvalues -- 0.32278 0.33089 0.33627 0.34061 0.34918 Beta virt. eigenvalues -- 0.35403 0.35689 0.36451 0.37163 0.38154 Beta virt. eigenvalues -- 0.38414 0.39028 0.39178 0.39836 0.39979 Beta virt. eigenvalues -- 0.40273 0.40939 0.41182 0.41440 0.42320 Beta virt. eigenvalues -- 0.42444 0.42935 0.43433 0.43880 0.44697 Beta virt. eigenvalues -- 0.44964 0.45332 0.45432 0.45946 0.46552 Beta virt. eigenvalues -- 0.46893 0.47369 0.48333 0.48685 0.49248 Beta virt. eigenvalues -- 0.49780 0.50475 0.51240 0.51519 0.52286 Beta virt. eigenvalues -- 0.53140 0.53544 0.53719 0.54737 0.54788 Beta virt. eigenvalues -- 0.55669 0.56440 0.57122 0.57738 0.58257 Beta virt. eigenvalues -- 0.59062 0.59295 0.60037 0.60226 0.60744 Beta virt. eigenvalues -- 0.61482 0.62214 0.62909 0.63048 0.64844 Beta virt. eigenvalues -- 0.65362 0.66020 0.67063 0.67568 0.68744 Beta virt. eigenvalues -- 0.69544 0.70379 0.70764 0.71992 0.72368 Beta virt. eigenvalues -- 0.72992 0.74089 0.75071 0.75498 0.75918 Beta virt. eigenvalues -- 0.76729 0.77842 0.78172 0.79366 0.79600 Beta virt. eigenvalues -- 0.80022 0.80663 0.81137 0.81730 0.82079 Beta virt. eigenvalues -- 0.82647 0.83080 0.84027 0.85071 0.85603 Beta virt. eigenvalues -- 0.85864 0.86752 0.87434 0.87931 0.89065 Beta virt. eigenvalues -- 0.89420 0.89455 0.90285 0.90788 0.91812 Beta virt. eigenvalues -- 0.92293 0.92532 0.92865 0.94011 0.94125 Beta virt. eigenvalues -- 0.95276 0.96239 0.96391 0.97205 0.97791 Beta virt. eigenvalues -- 0.98911 0.99247 0.99545 1.00462 1.01437 Beta virt. eigenvalues -- 1.01592 1.02187 1.02720 1.03565 1.04572 Beta virt. eigenvalues -- 1.04912 1.05300 1.05781 1.06457 1.07177 Beta virt. eigenvalues -- 1.08308 1.09075 1.09644 1.09975 1.10200 Beta virt. eigenvalues -- 1.11298 1.11985 1.12342 1.12933 1.13482 Beta virt. eigenvalues -- 1.14017 1.15854 1.16716 1.17025 1.17897 Beta virt. eigenvalues -- 1.18263 1.18672 1.19653 1.20667 1.21475 Beta virt. eigenvalues -- 1.22028 1.22279 1.23568 1.23913 1.25118 Beta virt. eigenvalues -- 1.25895 1.26846 1.27622 1.28680 1.29102 Beta virt. eigenvalues -- 1.30080 1.30169 1.32355 1.32582 1.33263 Beta virt. eigenvalues -- 1.34587 1.34836 1.35488 1.37402 1.37808 Beta virt. eigenvalues -- 1.38615 1.38960 1.39752 1.39993 1.41410 Beta virt. eigenvalues -- 1.41862 1.42201 1.42833 1.45082 1.45968 Beta virt. eigenvalues -- 1.46828 1.47615 1.48469 1.49140 1.50303 Beta virt. eigenvalues -- 1.50471 1.50859 1.51810 1.52669 1.54075 Beta virt. eigenvalues -- 1.54418 1.55938 1.56356 1.56914 1.57769 Beta virt. eigenvalues -- 1.58502 1.59208 1.59659 1.60295 1.60945 Beta virt. eigenvalues -- 1.61379 1.61510 1.62534 1.63430 1.64533 Beta virt. eigenvalues -- 1.65518 1.66235 1.67477 1.68452 1.69146 Beta virt. eigenvalues -- 1.69676 1.70193 1.70927 1.71252 1.72075 Beta virt. eigenvalues -- 1.73836 1.74492 1.74605 1.75509 1.76148 Beta virt. eigenvalues -- 1.76558 1.76879 1.79020 1.79866 1.80361 Beta virt. eigenvalues -- 1.81191 1.81806 1.82498 1.83644 1.84554 Beta virt. eigenvalues -- 1.85078 1.86548 1.86834 1.88452 1.89234 Beta virt. eigenvalues -- 1.90371 1.90950 1.91542 1.91775 1.92515 Beta virt. eigenvalues -- 1.93716 1.96087 1.97256 1.98147 1.99901 Beta virt. eigenvalues -- 2.00742 2.01398 2.02135 2.03413 2.03999 Beta virt. eigenvalues -- 2.05435 2.06779 2.07607 2.08442 2.09275 Beta virt. eigenvalues -- 2.10921 2.11606 2.12762 2.13864 2.14597 Beta virt. eigenvalues -- 2.15390 2.16364 2.16896 2.17870 2.18773 Beta virt. eigenvalues -- 2.19643 2.19925 2.23138 2.23972 2.24654 Beta virt. eigenvalues -- 2.25552 2.26285 2.27378 2.28480 2.30050 Beta virt. eigenvalues -- 2.31240 2.32074 2.34071 2.35536 2.35977 Beta virt. eigenvalues -- 2.36636 2.37425 2.39760 2.40099 2.40603 Beta virt. eigenvalues -- 2.42556 2.43046 2.44557 2.46537 2.48245 Beta virt. eigenvalues -- 2.49807 2.51120 2.52154 2.53816 2.55105 Beta virt. eigenvalues -- 2.55962 2.57075 2.59024 2.59777 2.61272 Beta virt. eigenvalues -- 2.63432 2.65183 2.68087 2.70435 2.72593 Beta virt. eigenvalues -- 2.74279 2.75242 2.76785 2.77997 2.79170 Beta virt. eigenvalues -- 2.82113 2.83855 2.85353 2.86761 2.87704 Beta virt. eigenvalues -- 2.89322 2.91851 2.92608 2.95366 2.97673 Beta virt. eigenvalues -- 2.99353 3.01440 3.05201 3.07004 3.08469 Beta virt. eigenvalues -- 3.11678 3.12852 3.14768 3.17039 3.20600 Beta virt. eigenvalues -- 3.21424 3.21938 3.25536 3.26182 3.26306 Beta virt. eigenvalues -- 3.29112 3.30625 3.31330 3.32918 3.33624 Beta virt. eigenvalues -- 3.35513 3.36232 3.38507 3.39650 3.40457 Beta virt. eigenvalues -- 3.43905 3.45002 3.46968 3.47341 3.47899 Beta virt. eigenvalues -- 3.48719 3.51132 3.51826 3.52041 3.52879 Beta virt. eigenvalues -- 3.53614 3.56252 3.58059 3.58512 3.58660 Beta virt. eigenvalues -- 3.60642 3.61297 3.65371 3.65660 3.66687 Beta virt. eigenvalues -- 3.67372 3.68517 3.70734 3.71285 3.73162 Beta virt. eigenvalues -- 3.74032 3.75385 3.75879 3.77039 3.78768 Beta virt. eigenvalues -- 3.79929 3.81361 3.83046 3.84749 3.85608 Beta virt. eigenvalues -- 3.86128 3.88019 3.91609 3.92039 3.93518 Beta virt. eigenvalues -- 3.93839 3.96108 3.98089 3.98827 3.99940 Beta virt. eigenvalues -- 4.00723 4.02241 4.04141 4.05621 4.06133 Beta virt. eigenvalues -- 4.07308 4.07823 4.08509 4.09958 4.10979 Beta virt. eigenvalues -- 4.11886 4.12915 4.13753 4.14849 4.17246 Beta virt. eigenvalues -- 4.18422 4.18708 4.23190 4.23502 4.24727 Beta virt. eigenvalues -- 4.25886 4.28712 4.31403 4.32923 4.34440 Beta virt. eigenvalues -- 4.34996 4.35858 4.38757 4.41132 4.42662 Beta virt. eigenvalues -- 4.43539 4.44056 4.47235 4.48786 4.49041 Beta virt. eigenvalues -- 4.49984 4.51894 4.52789 4.53971 4.55484 Beta virt. eigenvalues -- 4.57361 4.58870 4.59651 4.61076 4.62308 Beta virt. eigenvalues -- 4.63967 4.66329 4.67897 4.68385 4.70223 Beta virt. eigenvalues -- 4.71356 4.71684 4.74410 4.75875 4.78046 Beta virt. eigenvalues -- 4.79636 4.80678 4.82419 4.87648 4.89231 Beta virt. eigenvalues -- 4.91114 4.92160 4.93555 4.93746 4.95171 Beta virt. eigenvalues -- 4.98379 4.99491 5.01316 5.02436 5.04115 Beta virt. eigenvalues -- 5.05509 5.07209 5.09079 5.09362 5.12832 Beta virt. eigenvalues -- 5.13248 5.14248 5.15963 5.18420 5.19896 Beta virt. eigenvalues -- 5.21338 5.22285 5.24372 5.24936 5.25588 Beta virt. eigenvalues -- 5.27860 5.28714 5.30349 5.31671 5.32625 Beta virt. eigenvalues -- 5.35682 5.36431 5.40056 5.43982 5.44476 Beta virt. eigenvalues -- 5.46490 5.51135 5.53868 5.55169 5.58278 Beta virt. eigenvalues -- 5.59245 5.61975 5.62403 5.67309 5.68978 Beta virt. eigenvalues -- 5.71387 5.77092 5.80334 5.82836 5.85303 Beta virt. eigenvalues -- 5.89012 5.90100 5.92989 5.94070 5.95024 Beta virt. eigenvalues -- 5.97081 6.00795 6.04735 6.06446 6.08909 Beta virt. eigenvalues -- 6.10125 6.17347 6.22855 6.25797 6.28282 Beta virt. eigenvalues -- 6.31389 6.33376 6.35815 6.39523 6.40480 Beta virt. eigenvalues -- 6.44648 6.45615 6.50063 6.50316 6.52289 Beta virt. eigenvalues -- 6.56480 6.57530 6.59833 6.63360 6.65161 Beta virt. eigenvalues -- 6.65817 6.67068 6.69042 6.70877 6.75161 Beta virt. eigenvalues -- 6.76396 6.80117 6.87380 6.89102 6.89625 Beta virt. eigenvalues -- 6.92655 6.94148 6.97275 6.98437 7.02830 Beta virt. eigenvalues -- 7.05414 7.05967 7.09671 7.10548 7.18069 Beta virt. eigenvalues -- 7.18780 7.22673 7.26023 7.26844 7.30623 Beta virt. eigenvalues -- 7.36162 7.40150 7.50464 7.52595 7.61022 Beta virt. eigenvalues -- 7.73298 7.81429 7.84199 7.94547 8.22732 Beta virt. eigenvalues -- 8.35656 8.38062 13.80061 15.09891 15.28593 Beta virt. eigenvalues -- 15.45565 17.44612 17.53543 17.60162 18.25891 Beta virt. eigenvalues -- 19.30561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.407876 0.351287 -0.032311 -0.013683 0.024135 -0.017875 2 C 0.351287 6.127556 0.370796 0.454917 -0.140736 -0.087235 3 H -0.032311 0.370796 0.405927 0.000459 -0.041929 0.009873 4 H -0.013683 0.454917 0.000459 0.392776 -0.048834 -0.027696 5 C 0.024135 -0.140736 -0.041929 -0.048834 5.995824 0.224734 6 H -0.017875 -0.087235 0.009873 -0.027696 0.224734 0.665276 7 C 0.017652 0.140038 0.001345 0.006223 -0.081813 -0.099178 8 H 0.007475 0.028164 -0.000394 0.000319 -0.119025 -0.034784 9 H -0.001810 -0.102686 -0.032940 -0.005247 -0.042444 0.013695 10 C -0.017964 -0.087069 -0.009619 0.002907 0.014142 0.023612 11 H -0.005146 -0.006492 0.001580 -0.000152 -0.002184 0.003889 12 C -0.002852 -0.011742 0.003933 -0.001025 0.022102 0.006453 13 H -0.001009 -0.002964 -0.000138 -0.000110 0.012963 0.002607 14 H 0.000764 0.005030 0.001350 0.000023 -0.002143 -0.001081 15 H -0.000638 -0.000757 0.000298 0.000033 -0.000563 0.000054 16 O -0.001798 0.029270 0.002958 0.014368 -0.413915 -0.034554 17 O -0.004469 -0.000206 0.013568 0.003722 -0.060161 -0.012617 18 H -0.000989 0.002461 0.007420 -0.000723 -0.006913 0.005672 19 O -0.000336 0.010026 0.000131 -0.000724 -0.000034 -0.001294 20 O -0.022405 0.010338 0.001178 0.004948 -0.004295 -0.019307 7 8 9 10 11 12 1 H 0.017652 0.007475 -0.001810 -0.017964 -0.005146 -0.002852 2 C 0.140038 0.028164 -0.102686 -0.087069 -0.006492 -0.011742 3 H 0.001345 -0.000394 -0.032940 -0.009619 0.001580 0.003933 4 H 0.006223 0.000319 -0.005247 0.002907 -0.000152 -0.001025 5 C -0.081813 -0.119025 -0.042444 0.014142 -0.002184 0.022102 6 H -0.099178 -0.034784 0.013695 0.023612 0.003889 0.006453 7 C 6.044666 0.545223 0.060063 -0.228814 -0.019128 0.026840 8 H 0.545223 0.614865 -0.082860 -0.142939 0.029078 -0.068945 9 H 0.060063 -0.082860 0.810278 0.091152 -0.013180 0.017996 10 C -0.228814 -0.142939 0.091152 5.982415 0.359538 -0.407081 11 H -0.019128 0.029078 -0.013180 0.359538 0.602000 -0.154541 12 C 0.026840 -0.068945 0.017996 -0.407081 -0.154541 6.400794 13 H -0.037812 -0.040310 0.010539 -0.034992 -0.019915 0.435213 14 H 0.022779 0.007231 -0.030704 -0.004266 0.013200 0.371110 15 H -0.007545 -0.007163 -0.001093 -0.055291 -0.035755 0.473596 16 O 0.122286 0.027170 0.048158 -0.004290 -0.004344 -0.005591 17 O 0.010556 -0.018581 -0.043279 -0.002748 -0.000261 0.001284 18 H 0.013067 0.001580 -0.003369 0.002695 0.000949 0.000040 19 O 0.110349 0.012047 -0.010326 -0.130172 -0.110832 0.061480 20 O 0.004857 0.003246 -0.000932 -0.033587 -0.015261 0.006828 13 14 15 16 17 18 1 H -0.001009 0.000764 -0.000638 -0.001798 -0.004469 -0.000989 2 C -0.002964 0.005030 -0.000757 0.029270 -0.000206 0.002461 3 H -0.000138 0.001350 0.000298 0.002958 0.013568 0.007420 4 H -0.000110 0.000023 0.000033 0.014368 0.003722 -0.000723 5 C 0.012963 -0.002143 -0.000563 -0.413915 -0.060161 -0.006913 6 H 0.002607 -0.001081 0.000054 -0.034554 -0.012617 0.005672 7 C -0.037812 0.022779 -0.007545 0.122286 0.010556 0.013067 8 H -0.040310 0.007231 -0.007163 0.027170 -0.018581 0.001580 9 H 0.010539 -0.030704 -0.001093 0.048158 -0.043279 -0.003369 10 C -0.034992 -0.004266 -0.055291 -0.004290 -0.002748 0.002695 11 H -0.019915 0.013200 -0.035755 -0.004344 -0.000261 0.000949 12 C 0.435213 0.371110 0.473596 -0.005591 0.001284 0.000040 13 H 0.405559 -0.007392 0.001317 -0.000994 0.000663 0.000008 14 H -0.007392 0.360510 -0.008008 -0.000666 0.000508 -0.000071 15 H 0.001317 -0.008008 0.399340 -0.000153 0.000250 0.000009 16 O -0.000994 -0.000666 -0.000153 8.874632 -0.142637 0.013396 17 O 0.000663 0.000508 0.000250 -0.142637 8.361900 0.184650 18 H 0.000008 -0.000071 0.000009 0.013396 0.184650 0.641609 19 O 0.020630 -0.006750 0.025609 0.003213 -0.000339 -0.000060 20 O -0.000946 -0.001523 -0.002866 0.005198 -0.000481 -0.000129 19 20 1 H -0.000336 -0.022405 2 C 0.010026 0.010338 3 H 0.000131 0.001178 4 H -0.000724 0.004948 5 C -0.000034 -0.004295 6 H -0.001294 -0.019307 7 C 0.110349 0.004857 8 H 0.012047 0.003246 9 H -0.010326 -0.000932 10 C -0.130172 -0.033587 11 H -0.110832 -0.015261 12 C 0.061480 0.006828 13 H 0.020630 -0.000946 14 H -0.006750 -0.001523 15 H 0.025609 -0.002866 16 O 0.003213 0.005198 17 O -0.000339 -0.000481 18 H -0.000060 -0.000129 19 O 8.600831 -0.302960 20 O -0.302960 8.738123 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000307 0.001315 -0.000537 0.000253 -0.000105 -0.001218 2 C 0.001315 -0.000165 -0.001208 -0.001853 -0.000350 -0.000094 3 H -0.000537 -0.001208 0.000372 0.000202 0.000176 0.000692 4 H 0.000253 -0.001853 0.000202 0.000286 -0.000260 0.001130 5 C -0.000105 -0.000350 0.000176 -0.000260 0.006383 0.002760 6 H -0.001218 -0.000094 0.000692 0.001130 0.002760 0.000680 7 C -0.000917 -0.003527 -0.001721 -0.000433 -0.008237 -0.004102 8 H -0.000695 -0.001801 0.000032 -0.000013 0.005744 0.002213 9 H 0.001015 0.003173 0.000405 0.000260 -0.000858 -0.002067 10 C -0.000840 -0.000826 0.001691 0.000948 0.003958 0.000717 11 H 0.001487 0.003974 0.000455 0.000238 -0.002890 -0.002020 12 C 0.000162 0.001415 -0.000085 0.000041 -0.003848 -0.000874 13 H 0.000112 0.000289 0.000032 0.000000 -0.000716 -0.000229 14 H -0.000209 -0.000580 -0.000076 -0.000006 0.000781 0.000254 15 H 0.000059 0.000319 -0.000003 0.000012 -0.000440 -0.000117 16 O 0.000479 0.000062 -0.000641 -0.000746 -0.002988 -0.000223 17 O -0.000093 0.000050 0.000234 0.000195 0.000797 0.000019 18 H -0.000057 -0.000135 0.000052 0.000090 -0.000202 0.000088 19 O -0.000542 -0.002019 0.000134 0.000080 0.007177 0.005893 20 O 0.000428 0.000117 -0.000481 -0.000784 -0.005817 -0.003325 7 8 9 10 11 12 1 H -0.000917 -0.000695 0.001015 -0.000840 0.001487 0.000162 2 C -0.003527 -0.001801 0.003173 -0.000826 0.003974 0.001415 3 H -0.001721 0.000032 0.000405 0.001691 0.000455 -0.000085 4 H -0.000433 -0.000013 0.000260 0.000948 0.000238 0.000041 5 C -0.008237 0.005744 -0.000858 0.003958 -0.002890 -0.003848 6 H -0.004102 0.002213 -0.002067 0.000717 -0.002020 -0.000874 7 C -0.013848 -0.018314 0.025472 0.015746 0.014938 0.011366 8 H -0.018314 0.002998 0.003867 0.006736 0.001064 -0.004421 9 H 0.025472 0.003867 -0.013331 -0.013729 -0.005693 0.000467 10 C 0.015746 0.006736 -0.013729 0.048055 0.000424 -0.044353 11 H 0.014938 0.001064 -0.005693 0.000424 -0.001757 -0.005443 12 C 0.011366 -0.004421 0.000467 -0.044353 -0.005443 0.033117 13 H 0.004646 0.000811 -0.001406 -0.000960 -0.000303 -0.000752 14 H -0.007239 0.000193 0.001637 0.012947 0.001904 -0.007158 15 H 0.002982 -0.001035 0.000575 -0.027797 -0.001043 0.016132 16 O 0.000715 -0.001577 0.002110 -0.000070 0.000835 0.000363 17 O 0.000479 0.000493 -0.001099 -0.000424 -0.000145 -0.000027 18 H 0.000079 0.000061 -0.000047 0.000179 -0.000005 -0.000039 19 O -0.015982 0.009508 -0.000427 -0.040056 -0.004480 0.014910 20 O 0.004486 -0.003676 0.001305 0.025093 -0.003554 -0.004139 13 14 15 16 17 18 1 H 0.000112 -0.000209 0.000059 0.000479 -0.000093 -0.000057 2 C 0.000289 -0.000580 0.000319 0.000062 0.000050 -0.000135 3 H 0.000032 -0.000076 -0.000003 -0.000641 0.000234 0.000052 4 H 0.000000 -0.000006 0.000012 -0.000746 0.000195 0.000090 5 C -0.000716 0.000781 -0.000440 -0.002988 0.000797 -0.000202 6 H -0.000229 0.000254 -0.000117 -0.000223 0.000019 0.000088 7 C 0.004646 -0.007239 0.002982 0.000715 0.000479 0.000079 8 H 0.000811 0.000193 -0.001035 -0.001577 0.000493 0.000061 9 H -0.001406 0.001637 0.000575 0.002110 -0.001099 -0.000047 10 C -0.000960 0.012947 -0.027797 -0.000070 -0.000424 0.000179 11 H -0.000303 0.001904 -0.001043 0.000835 -0.000145 -0.000005 12 C -0.000752 -0.007158 0.016132 0.000363 -0.000027 -0.000039 13 H -0.002088 0.001166 0.000045 0.000122 -0.000036 -0.000009 14 H 0.001166 0.001888 -0.004619 -0.000181 0.000055 0.000012 15 H 0.000045 -0.004619 0.009258 0.000046 -0.000002 -0.000004 16 O 0.000122 -0.000181 0.000046 0.003279 -0.000234 -0.000243 17 O -0.000036 0.000055 -0.000002 -0.000234 -0.000032 0.000212 18 H -0.000009 0.000012 -0.000004 -0.000243 0.000212 0.000022 19 O -0.000948 -0.001172 0.009991 -0.001760 0.000222 0.000058 20 O -0.000412 0.000635 -0.001713 0.000759 -0.000079 -0.000040 19 20 1 H -0.000542 0.000428 2 C -0.002019 0.000117 3 H 0.000134 -0.000481 4 H 0.000080 -0.000784 5 C 0.007177 -0.005817 6 H 0.005893 -0.003325 7 C -0.015982 0.004486 8 H 0.009508 -0.003676 9 H -0.000427 0.001305 10 C -0.040056 0.025093 11 H -0.004480 -0.003554 12 C 0.014910 -0.004139 13 H -0.000948 -0.000412 14 H -0.001172 0.000635 15 H 0.009991 -0.001713 16 O -0.001760 0.000759 17 O 0.000222 -0.000079 18 H 0.000058 -0.000040 19 O 0.488957 -0.168644 20 O -0.168644 0.854098 Mulliken charges and spin densities: 1 2 1 H 0.314096 0.000404 2 C -1.089995 -0.001844 3 H 0.296515 -0.000274 4 H 0.217498 -0.000360 5 C 0.671089 0.001065 6 H 0.379756 0.000176 7 C -0.651656 0.006589 8 H 0.238604 0.002187 9 H 0.318990 0.001630 10 C 0.682372 -0.012560 11 H 0.376958 -0.002016 12 C -1.175891 0.006835 13 H 0.257084 -0.000637 14 H 0.280098 0.000234 15 H 0.219327 0.002647 16 O -0.531708 0.000108 17 O -0.291321 0.000585 18 H 0.138699 0.000073 19 O -0.280490 0.300902 20 O -0.370026 0.694258 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.261886 -0.002074 5 C 1.050845 0.001241 7 C -0.094061 0.010405 10 C 1.059331 -0.014577 12 C -0.419382 0.009079 16 O -0.531708 0.000108 17 O -0.152622 0.000658 19 O -0.280490 0.300902 20 O -0.370026 0.694258 APT charges: 1 1 H 0.024475 2 C -0.037568 3 H 0.002946 4 H -0.007632 5 C 0.455971 6 H -0.014779 7 C -0.042137 8 H -0.005401 9 H 0.015751 10 C 0.428181 11 H -0.020701 12 C 0.003783 13 H 0.008751 14 H 0.010679 15 H -0.002920 16 O -0.330297 17 O -0.311573 18 H 0.248015 19 O -0.297343 20 O -0.128203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.017778 5 C 0.441192 7 C -0.031787 10 C 0.407480 12 C 0.020294 16 O -0.330297 17 O -0.063557 19 O -0.297343 20 O -0.128203 Electronic spatial extent (au): = 1479.2393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4625 Y= 1.4043 Z= 2.4417 Tot= 2.8545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8988 YY= -57.0896 ZZ= -55.1448 XY= -7.4795 XZ= 2.1227 YZ= -0.1939 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1456 YY= -2.0452 ZZ= -0.1004 XY= -7.4795 XZ= 2.1227 YZ= -0.1939 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.1360 YYY= 0.4869 ZZZ= -4.8921 XYY= 2.8737 XXY= 3.3808 XXZ= 18.3373 XZZ= -0.8670 YZZ= 0.2329 YYZ= -0.1242 XYZ= 3.3132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1022.3251 YYYY= -451.0082 ZZZZ= -203.1845 XXXY= -2.3701 XXXZ= 30.6540 YYYX= 1.1065 YYYZ= 3.3821 ZZZX= 0.9388 ZZZY= 4.0743 XXYY= -288.3934 XXZZ= -236.7395 YYZZ= -104.6035 XXYZ= 1.0182 YYXZ= -1.0225 ZZXY= 6.4660 N-N= 4.985523168659D+02 E-N=-2.164083985889D+03 KE= 4.950181206927D+02 Exact polarizability: 89.425 -0.029 87.117 1.772 -0.130 71.064 Approx polarizability: 85.375 2.761 94.865 2.778 1.430 81.935 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.08031 0.02866 0.02679 2 C(13) -0.00032 -0.36040 -0.12860 -0.12022 3 H(1) 0.00000 -0.01782 -0.00636 -0.00594 4 H(1) -0.00001 -0.05423 -0.01935 -0.01809 5 C(13) 0.00115 1.29416 0.46179 0.43169 6 H(1) 0.00040 1.79505 0.64052 0.59876 7 C(13) 0.01102 12.38507 4.41930 4.13122 8 H(1) 0.00001 0.04792 0.01710 0.01599 9 H(1) 0.00108 4.81293 1.71737 1.60542 10 C(13) -0.01017 -11.43311 -4.07962 -3.81368 11 H(1) 0.00145 6.47177 2.30929 2.15875 12 C(13) 0.00262 2.94274 1.05004 0.98159 13 H(1) -0.00013 -0.56259 -0.20075 -0.18766 14 H(1) 0.00009 0.40124 0.14317 0.13384 15 H(1) -0.00007 -0.30736 -0.10968 -0.10253 16 O(17) 0.00186 -1.12736 -0.40227 -0.37605 17 O(17) -0.00025 0.14864 0.05304 0.04958 18 H(1) -0.00001 -0.03380 -0.01206 -0.01127 19 O(17) 0.04229 -25.63470 -9.14710 -8.55082 20 O(17) 0.03942 -23.89696 -8.52703 -7.97117 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003130 -0.004920 0.001790 2 Atom 0.003859 -0.002683 -0.001175 3 Atom 0.001556 -0.001414 -0.000143 4 Atom 0.002973 -0.001815 -0.001158 5 Atom 0.007009 -0.002751 -0.004258 6 Atom 0.014900 -0.006512 -0.008388 7 Atom 0.019823 -0.005103 -0.014720 8 Atom 0.000484 0.002449 -0.002933 9 Atom 0.000098 0.001807 -0.001905 10 Atom -0.001618 0.007171 -0.005553 11 Atom -0.008024 -0.000020 0.008044 12 Atom -0.007181 0.013339 -0.006159 13 Atom -0.004016 0.008079 -0.004062 14 Atom -0.002482 0.003574 -0.001093 15 Atom -0.001709 0.004581 -0.002871 16 Atom 0.006292 -0.003289 -0.003004 17 Atom 0.001084 0.000508 -0.001592 18 Atom 0.001294 -0.000532 -0.000763 19 Atom 0.927808 -0.849644 -0.078164 20 Atom 1.689356 -1.512616 -0.176740 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000172 0.007606 -0.000119 2 Atom 0.000765 0.004009 0.000495 3 Atom 0.000976 0.002382 0.000632 4 Atom -0.000451 0.001983 -0.000220 5 Atom 0.004487 0.002042 0.001253 6 Atom 0.003134 -0.004106 -0.000527 7 Atom 0.015460 0.001131 0.000604 8 Atom 0.006867 -0.002629 -0.003271 9 Atom 0.003734 0.001484 0.002644 10 Atom 0.006154 0.005535 0.010991 11 Atom 0.003881 0.006838 0.012922 12 Atom -0.002185 -0.000520 0.004321 13 Atom -0.001504 -0.000032 -0.000746 14 Atom 0.000187 0.000185 0.002800 15 Atom -0.005151 -0.002627 0.004509 16 Atom 0.000524 -0.003780 0.000369 17 Atom 0.001679 0.000440 0.000599 18 Atom 0.000615 0.000326 0.000094 19 Atom 0.006744 -1.147258 0.045592 20 Atom -0.017495 -2.023598 0.020661 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.763 -0.986 -0.922 -0.6724 -0.1094 0.7321 1 H(1) Bbb -0.0049 -2.625 -0.937 -0.876 -0.0637 0.9939 0.0899 Bcc 0.0101 5.388 1.923 1.797 0.7374 -0.0138 0.6753 Baa -0.0034 -0.456 -0.163 -0.152 -0.4731 -0.0995 0.8754 2 C(13) Bbb -0.0028 -0.372 -0.133 -0.124 -0.1374 0.9898 0.0383 Bcc 0.0062 0.828 0.295 0.276 0.8702 0.1021 0.4819 Baa -0.0018 -0.979 -0.349 -0.327 -0.6044 0.2815 0.7453 3 H(1) Bbb -0.0017 -0.893 -0.319 -0.298 -0.0138 0.9317 -0.3630 Bcc 0.0035 1.873 0.668 0.625 0.7966 0.2297 0.5592 Baa -0.0020 -1.050 -0.375 -0.350 -0.3294 0.3111 0.8915 4 H(1) Bbb -0.0018 -0.986 -0.352 -0.329 0.1947 0.9463 -0.2582 Bcc 0.0038 2.036 0.726 0.679 0.9239 -0.0885 0.3723 Baa -0.0050 -0.673 -0.240 -0.224 0.1081 -0.6369 0.7633 5 C(13) Bbb -0.0042 -0.558 -0.199 -0.186 -0.3871 0.6803 0.6224 Bcc 0.0092 1.231 0.439 0.411 0.9157 0.3627 0.1730 Baa -0.0091 -4.850 -1.731 -1.618 0.1693 -0.0043 0.9856 6 H(1) Bbb -0.0070 -3.713 -1.325 -1.239 -0.1367 0.9902 0.0278 Bcc 0.0161 8.564 3.056 2.857 0.9760 0.1395 -0.1670 Baa -0.0148 -1.981 -0.707 -0.661 -0.0167 -0.0358 0.9992 7 C(13) Bbb -0.0125 -1.677 -0.598 -0.559 -0.4321 0.9015 0.0251 Bcc 0.0273 3.658 1.305 1.220 0.9017 0.4313 0.0305 Baa -0.0055 -2.929 -1.045 -0.977 0.7257 -0.6774 -0.1206 8 H(1) Bbb -0.0043 -2.293 -0.818 -0.765 0.2989 0.1525 0.9420 Bcc 0.0098 5.222 1.863 1.742 0.6197 0.7196 -0.3131 Baa -0.0034 -1.829 -0.653 -0.610 0.3369 -0.6048 0.7216 9 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 0.7521 -0.2882 -0.5927 Bcc 0.0059 3.164 1.129 1.055 0.5664 0.7424 0.3578 Baa -0.0123 -1.645 -0.587 -0.549 -0.2076 -0.4310 0.8781 10 C(13) Bbb -0.0048 -0.642 -0.229 -0.214 0.8928 -0.4504 -0.0100 Bcc 0.0170 2.287 0.816 0.763 0.3998 0.7819 0.4783 Baa -0.0108 -5.778 -2.062 -1.927 0.7958 0.3251 -0.5109 11 H(1) Bbb -0.0089 -4.758 -1.698 -1.587 -0.5416 0.7595 -0.3603 Bcc 0.0197 10.535 3.759 3.514 0.2709 0.5634 0.7805 Baa -0.0074 -0.996 -0.355 -0.332 0.9820 0.0665 0.1768 12 C(13) Bbb -0.0071 -0.948 -0.338 -0.316 -0.1583 -0.2208 0.9624 Bcc 0.0145 1.944 0.694 0.648 -0.1031 0.9731 0.2063 Baa -0.0043 -2.286 -0.816 -0.762 0.8147 0.1332 0.5644 13 H(1) Bbb -0.0040 -2.146 -0.766 -0.716 -0.5672 -0.0198 0.8233 Bcc 0.0083 4.432 1.581 1.478 -0.1208 0.9909 -0.0594 Baa -0.0025 -1.358 -0.485 -0.453 0.8461 0.2002 -0.4939 14 H(1) Bbb -0.0023 -1.253 -0.447 -0.418 0.5319 -0.3756 0.7590 Bcc 0.0049 2.611 0.932 0.871 0.0336 0.9049 0.4243 Baa -0.0051 -2.700 -0.963 -0.900 0.3325 -0.2479 0.9099 15 H(1) Bbb -0.0046 -2.447 -0.873 -0.816 0.8268 0.5407 -0.1548 Bcc 0.0096 5.147 1.836 1.717 -0.4537 0.8038 0.3848 Baa -0.0046 0.330 0.118 0.110 0.3202 -0.3827 0.8666 16 O(17) Bbb -0.0031 0.223 0.080 0.074 0.0981 0.9233 0.3715 Bcc 0.0076 -0.553 -0.197 -0.185 0.9422 0.0339 -0.3332 Baa -0.0018 0.127 0.045 0.042 0.0030 -0.2585 0.9660 17 O(17) Bbb -0.0009 0.063 0.023 0.021 -0.6635 0.7222 0.1953 Bcc 0.0026 -0.190 -0.068 -0.063 0.7481 0.6416 0.1694 Baa -0.0008 -0.434 -0.155 -0.145 -0.1543 0.0056 0.9880 18 H(1) Bbb -0.0007 -0.384 -0.137 -0.128 -0.2842 0.9575 -0.0498 Bcc 0.0015 0.817 0.292 0.273 0.9463 0.2885 0.1461 Baa -0.8821 63.827 22.775 21.291 -0.3292 0.7917 -0.5147 19 O(17) Bbb -0.7956 57.566 20.541 19.202 0.4371 0.6109 0.6601 Bcc 1.6776 -121.393 -43.316 -40.492 0.8370 -0.0076 -0.5471 Baa -1.5143 109.571 39.098 36.549 -0.0952 0.9826 -0.1592 20 O(17) Bbb -1.4705 106.407 37.969 35.493 0.5307 0.1854 0.8270 Bcc 2.9848 -215.978 -77.066 -72.043 0.8422 -0.0058 -0.5391 --------------------------------------------------------------------------------- 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 --- -5.8216 -0.0009 -0.0005 0.0005 5.9641 11.9699 Low frequencies --- 58.9333 83.6923 100.1209 Diagonal vibrational polarizability: 35.8347850 10.2121956 44.2818198 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 -- 58.8926 83.6875 100.1078 Red. masses -- 5.3474 4.1109 4.8793 Frc consts -- 0.0109 0.0170 0.0288 IR Inten -- 2.2299 0.3095 3.1133 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.23 0.37 0.06 0.13 0.17 0.05 -0.03 -0.01 2 6 0.07 0.15 0.23 0.09 -0.01 0.04 0.03 0.07 0.06 3 1 0.14 0.26 0.09 0.31 -0.06 0.00 -0.16 0.16 0.05 4 1 0.04 0.12 0.29 -0.04 -0.13 -0.07 0.14 0.18 0.19 5 6 -0.01 -0.05 0.15 -0.01 0.05 0.09 0.09 -0.04 -0.01 6 1 -0.05 -0.15 0.29 -0.12 0.09 0.10 0.18 -0.11 0.02 7 6 -0.02 -0.05 0.05 0.04 0.09 0.22 0.04 -0.09 -0.15 8 1 0.00 -0.11 0.03 0.15 0.27 0.29 -0.02 -0.22 -0.20 9 1 -0.04 -0.01 0.01 -0.03 -0.04 0.41 0.04 0.02 -0.27 10 6 -0.03 -0.03 0.03 -0.02 -0.02 0.00 0.07 -0.08 -0.05 11 1 -0.05 -0.10 0.00 -0.14 -0.10 -0.05 0.14 -0.17 -0.10 12 6 0.01 0.00 0.12 -0.09 -0.07 -0.04 0.12 -0.05 0.15 13 1 0.07 0.10 0.17 0.00 -0.02 -0.02 0.09 0.09 0.21 14 1 0.01 -0.09 0.22 -0.22 -0.08 0.05 0.19 -0.16 0.22 15 1 -0.01 0.00 0.06 -0.11 -0.15 -0.18 0.13 -0.05 0.17 16 8 -0.06 -0.15 0.02 -0.06 -0.01 -0.03 0.12 -0.01 0.06 17 8 -0.04 0.01 -0.21 0.05 -0.02 -0.11 -0.05 0.15 -0.01 18 1 0.01 0.10 -0.18 0.10 -0.03 -0.22 -0.03 0.28 0.12 19 8 -0.07 0.07 -0.04 0.20 0.01 -0.18 -0.02 0.01 -0.08 20 8 0.14 0.03 -0.30 -0.20 0.00 0.06 -0.36 -0.02 0.01 4 5 6 A A A Frequencies -- 123.4774 177.1658 215.4411 Red. masses -- 3.8443 4.1519 1.0646 Frc consts -- 0.0345 0.0768 0.0291 IR Inten -- 1.4038 4.7167 0.0713 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.09 -0.03 0.31 0.06 0.17 0.02 -0.03 -0.02 2 6 -0.04 0.21 0.03 0.27 0.02 0.01 0.00 0.00 -0.01 3 1 -0.21 0.30 0.01 0.41 0.05 -0.07 -0.03 0.01 0.00 4 1 0.08 0.32 0.14 0.24 0.00 -0.09 0.03 0.03 0.00 5 6 -0.01 0.10 -0.03 0.06 -0.02 0.04 -0.01 0.00 -0.01 6 1 -0.01 0.04 0.03 0.11 -0.07 0.07 0.00 -0.01 0.00 7 6 -0.05 0.08 -0.11 -0.05 -0.11 0.06 -0.01 -0.01 -0.01 8 1 -0.12 -0.01 -0.14 -0.03 -0.11 0.06 -0.02 -0.03 -0.02 9 1 -0.06 0.15 -0.18 -0.09 -0.09 0.07 -0.01 0.01 -0.03 10 6 -0.01 -0.01 -0.02 -0.09 -0.04 0.01 -0.01 0.00 -0.01 11 1 0.10 -0.06 -0.05 -0.17 0.01 0.05 -0.02 0.01 -0.01 12 6 -0.11 -0.09 0.12 0.04 0.06 -0.14 0.02 0.02 0.00 13 1 -0.22 -0.02 0.16 0.15 -0.04 -0.19 0.46 0.38 0.15 14 1 -0.13 -0.11 0.15 0.09 0.09 -0.19 -0.26 -0.24 0.44 15 1 -0.06 -0.21 0.17 -0.01 0.21 -0.17 -0.12 -0.06 -0.52 16 8 -0.01 0.03 -0.05 -0.03 0.15 -0.06 -0.01 0.01 -0.01 17 8 0.22 -0.21 0.08 0.09 -0.05 0.11 -0.01 -0.01 0.01 18 1 0.12 -0.42 0.00 0.20 -0.13 -0.21 -0.01 -0.02 -0.01 19 8 0.00 -0.02 -0.03 -0.20 -0.01 0.05 0.00 -0.01 0.00 20 8 -0.03 -0.02 -0.01 -0.12 -0.02 -0.07 0.02 0.00 0.03 7 8 9 A A A Frequencies -- 232.0265 257.4907 272.4991 Red. masses -- 1.1045 2.0854 1.5634 Frc consts -- 0.0350 0.0815 0.0684 IR Inten -- 1.4490 72.6383 44.7390 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.49 0.25 0.06 0.03 0.07 -0.15 -0.08 -0.14 2 6 -0.01 0.01 -0.02 0.02 0.05 0.01 -0.10 -0.05 0.01 3 1 0.53 -0.05 -0.18 0.03 0.10 -0.05 -0.18 -0.10 0.09 4 1 -0.40 -0.38 -0.12 0.06 0.08 0.04 -0.09 -0.04 0.05 5 6 0.00 0.01 -0.01 -0.03 -0.04 -0.01 0.03 0.03 0.02 6 1 0.01 0.01 -0.02 -0.05 -0.06 0.03 0.05 0.06 -0.03 7 6 0.00 0.01 -0.05 0.01 -0.01 -0.04 0.00 0.01 0.01 8 1 -0.01 -0.03 -0.06 0.00 -0.05 -0.05 0.01 0.03 0.02 9 1 -0.01 0.03 -0.08 0.04 -0.01 -0.07 -0.03 0.02 0.03 10 6 0.00 0.00 -0.02 0.03 0.01 -0.02 -0.01 0.00 0.01 11 1 0.03 0.00 -0.02 0.04 -0.02 -0.03 0.00 0.02 0.02 12 6 -0.02 -0.01 0.03 0.05 0.02 0.03 -0.03 -0.02 -0.02 13 1 -0.03 0.04 0.05 -0.02 0.00 0.03 0.02 -0.01 -0.02 14 1 -0.03 -0.04 0.07 0.14 0.02 -0.02 -0.09 -0.02 0.02 15 1 -0.01 -0.05 0.02 0.07 0.05 0.13 -0.04 -0.05 -0.09 16 8 0.03 -0.01 0.02 -0.08 0.01 -0.04 0.06 -0.01 0.04 17 8 0.01 0.01 0.03 -0.15 -0.05 0.13 0.10 0.05 -0.04 18 1 0.05 0.04 -0.03 0.43 0.15 -0.79 0.53 0.22 -0.70 19 8 -0.02 -0.01 0.00 0.09 0.00 -0.05 -0.06 -0.01 0.04 20 8 0.01 0.00 0.01 0.03 0.01 0.03 -0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 308.5481 356.6674 396.7302 Red. masses -- 2.8059 3.6697 2.4875 Frc consts -- 0.1574 0.2750 0.2307 IR Inten -- 1.8490 4.4994 5.6501 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.27 -0.01 0.04 -0.19 -0.01 0.08 0.05 -0.02 2 6 -0.16 0.09 0.01 0.02 -0.12 0.04 0.03 0.10 -0.07 3 1 -0.10 0.10 -0.03 0.01 -0.20 0.13 -0.04 0.20 -0.14 4 1 -0.29 -0.05 0.13 0.04 -0.09 -0.06 0.11 0.18 0.00 5 6 -0.04 0.06 -0.02 -0.01 -0.01 0.09 0.02 0.01 -0.09 6 1 -0.04 0.07 -0.04 0.07 -0.03 0.06 -0.03 0.05 -0.10 7 6 -0.02 0.00 0.08 -0.10 -0.07 -0.04 0.04 0.05 0.09 8 1 -0.04 0.14 0.14 -0.01 -0.17 -0.09 0.24 0.47 0.26 9 1 -0.05 -0.07 0.19 -0.16 0.01 -0.09 -0.07 -0.22 0.49 10 6 0.01 -0.09 0.04 -0.14 0.00 -0.15 -0.06 -0.01 -0.11 11 1 -0.05 -0.09 0.04 -0.19 -0.08 -0.19 -0.07 -0.03 -0.12 12 6 0.23 0.05 -0.01 0.01 0.12 0.11 -0.01 0.03 0.04 13 1 0.34 0.02 -0.03 -0.17 0.27 0.19 -0.08 0.15 0.09 14 1 0.44 -0.01 -0.06 0.36 -0.04 0.09 0.11 -0.07 0.07 15 1 0.17 0.34 0.03 0.06 0.30 0.39 0.01 0.07 0.13 16 8 -0.06 0.08 -0.04 -0.04 0.07 0.04 0.12 -0.12 0.01 17 8 0.04 0.00 -0.02 0.12 0.04 -0.06 -0.06 -0.02 0.03 18 1 -0.08 -0.10 0.07 0.05 -0.04 -0.03 0.06 0.12 -0.02 19 8 0.03 -0.09 0.00 -0.02 -0.06 -0.18 -0.13 -0.05 -0.04 20 8 -0.01 -0.12 -0.04 0.10 0.03 0.14 0.03 -0.01 0.06 13 14 15 A A A Frequencies -- 437.7440 479.2346 549.8711 Red. masses -- 3.0254 3.5260 4.1796 Frc consts -- 0.3416 0.4771 0.7446 IR Inten -- 6.7515 8.2890 6.1738 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.26 0.03 0.09 0.04 0.01 -0.11 0.07 -0.06 2 6 0.10 -0.04 -0.05 0.02 0.07 -0.12 0.00 -0.03 0.07 3 1 0.20 -0.21 0.08 0.02 0.19 -0.24 -0.08 0.00 0.07 4 1 0.17 0.08 -0.45 0.10 0.15 -0.10 -0.05 -0.11 0.27 5 6 -0.08 0.17 0.08 -0.03 -0.03 -0.10 0.10 -0.08 -0.01 6 1 -0.21 0.21 0.10 0.05 -0.02 -0.16 0.09 -0.10 0.02 7 6 -0.03 0.20 -0.07 -0.17 -0.08 0.03 0.09 0.00 0.00 8 1 -0.07 0.02 -0.14 -0.47 -0.19 0.00 0.18 0.00 0.00 9 1 -0.12 0.34 -0.18 -0.03 0.02 -0.17 0.19 -0.04 -0.01 10 6 0.03 0.02 -0.02 -0.15 -0.03 0.20 -0.02 0.19 0.00 11 1 0.14 0.06 0.00 -0.29 -0.05 0.19 -0.03 0.34 0.08 12 6 0.06 0.05 0.00 -0.05 0.10 0.01 -0.17 0.25 0.06 13 1 0.10 0.08 0.01 0.13 -0.03 -0.06 -0.31 0.41 0.14 14 1 0.15 0.00 0.01 0.02 0.14 -0.07 -0.14 0.17 0.14 15 1 0.04 0.15 0.01 -0.12 0.33 -0.05 -0.11 0.15 0.16 16 8 -0.03 -0.10 0.11 0.12 -0.11 0.08 0.04 0.04 -0.10 17 8 -0.03 -0.02 0.00 0.04 0.02 0.00 -0.03 -0.01 0.01 18 1 0.04 0.05 -0.04 0.13 0.14 -0.03 -0.04 -0.01 0.03 19 8 0.00 -0.08 0.04 0.15 0.01 -0.03 0.08 -0.12 0.05 20 8 -0.04 -0.13 -0.07 0.00 -0.01 -0.02 -0.06 -0.21 -0.10 16 17 18 A A A Frequencies -- 624.6404 821.9607 837.4526 Red. masses -- 2.8941 2.8084 2.6831 Frc consts -- 0.6653 1.1179 1.1087 IR Inten -- 0.3693 4.1363 1.4539 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.07 -0.33 -0.06 0.11 -0.17 0.15 -0.15 0.51 2 6 0.02 -0.02 0.07 -0.01 0.06 -0.12 -0.02 -0.12 0.16 3 1 -0.06 -0.28 0.36 -0.07 0.10 -0.14 0.06 0.11 -0.11 4 1 -0.16 -0.21 0.11 -0.02 0.04 -0.04 0.12 0.01 0.22 5 6 0.19 0.14 0.05 0.02 0.01 0.04 -0.10 -0.09 -0.08 6 1 0.02 0.11 0.18 -0.07 0.10 -0.01 -0.13 0.00 -0.15 7 6 -0.04 0.06 0.03 0.15 -0.03 0.11 -0.01 0.16 -0.05 8 1 -0.24 -0.17 -0.06 -0.04 -0.47 -0.07 -0.12 0.23 -0.01 9 1 -0.20 0.33 -0.18 0.32 0.26 -0.33 0.14 0.08 -0.04 10 6 -0.08 -0.07 0.05 0.08 0.07 0.11 0.01 0.02 0.10 11 1 -0.15 -0.13 0.02 -0.14 -0.15 -0.01 0.12 -0.21 -0.03 12 6 0.00 -0.01 0.00 0.01 0.04 0.04 0.01 0.00 0.05 13 1 0.10 -0.08 -0.04 0.00 -0.17 -0.06 0.25 -0.28 -0.10 14 1 0.06 0.00 -0.05 -0.27 0.28 -0.05 -0.09 0.20 -0.12 15 1 -0.04 0.14 -0.02 0.02 -0.15 -0.08 -0.09 0.14 -0.16 16 8 0.12 -0.04 -0.16 -0.06 0.00 0.06 0.07 0.01 -0.10 17 8 -0.12 -0.07 0.02 -0.01 -0.01 -0.01 0.04 0.05 0.04 18 1 -0.06 0.03 0.04 -0.01 -0.02 -0.01 0.02 0.03 0.03 19 8 -0.03 0.01 -0.04 -0.13 -0.08 -0.16 -0.07 -0.04 -0.09 20 8 0.02 0.04 0.03 0.02 -0.02 0.03 0.01 -0.01 0.02 19 20 21 A A A Frequencies -- 897.8505 931.5893 952.3353 Red. masses -- 1.5061 2.3184 2.0269 Frc consts -- 0.7153 1.1854 1.0831 IR Inten -- 5.6341 17.6923 8.0283 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.03 0.17 -0.06 0.17 0.00 0.00 -0.05 -0.12 2 6 -0.01 -0.04 -0.01 0.05 -0.07 -0.02 -0.03 0.06 -0.04 3 1 -0.06 0.20 -0.24 -0.13 0.22 -0.23 0.05 -0.11 0.10 4 1 0.08 0.04 0.19 0.07 -0.10 0.47 -0.07 0.05 -0.30 5 6 -0.05 -0.03 0.01 0.12 -0.03 -0.05 -0.04 -0.02 0.06 6 1 -0.22 0.16 -0.11 0.18 0.12 -0.26 -0.12 -0.12 0.21 7 6 0.05 0.05 0.11 0.06 0.11 -0.04 0.15 0.00 -0.04 8 1 -0.08 -0.37 -0.07 0.10 0.05 -0.07 0.31 -0.08 -0.08 9 1 0.05 0.34 -0.25 0.06 0.13 -0.06 0.26 -0.06 -0.04 10 6 -0.04 0.00 -0.06 -0.06 -0.06 0.00 -0.06 -0.10 0.00 11 1 -0.23 0.14 0.02 0.08 -0.14 -0.04 0.07 -0.21 -0.06 12 6 0.01 -0.06 -0.06 -0.07 -0.02 0.02 -0.11 0.00 0.03 13 1 -0.13 0.24 0.09 0.23 -0.06 -0.02 0.25 -0.07 -0.02 14 1 0.25 -0.33 0.09 0.20 -0.08 -0.08 0.19 -0.05 -0.10 15 1 0.07 -0.03 0.17 -0.20 0.42 -0.04 -0.27 0.52 -0.06 16 8 0.03 -0.02 -0.05 -0.06 0.07 0.15 -0.03 -0.05 -0.07 17 8 0.02 0.03 0.03 -0.05 -0.09 -0.08 0.05 0.08 0.06 18 1 0.01 0.02 0.03 -0.03 -0.04 -0.06 0.00 -0.02 0.03 19 8 0.01 0.02 0.04 0.01 0.01 0.03 0.01 0.02 0.03 20 8 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 992.6987 1021.9866 1077.4735 Red. masses -- 2.7918 1.6555 2.7647 Frc consts -- 1.6210 1.0188 1.8911 IR Inten -- 1.8836 5.4447 11.0516 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.30 0.44 -0.03 -0.02 -0.19 -0.11 0.14 -0.29 2 6 -0.12 0.02 0.06 0.03 0.04 0.03 0.03 0.03 -0.11 3 1 0.24 -0.07 0.01 0.04 -0.18 0.25 -0.15 0.09 -0.11 4 1 0.05 0.25 -0.53 -0.08 -0.05 -0.13 -0.05 -0.07 0.07 5 6 -0.07 0.05 0.02 0.00 -0.05 -0.04 -0.11 -0.14 0.17 6 1 0.09 0.08 -0.08 0.17 -0.25 0.09 -0.11 -0.18 0.24 7 6 0.10 -0.07 0.01 0.01 0.06 -0.03 -0.11 0.04 0.03 8 1 0.05 -0.13 -0.01 -0.15 0.20 0.04 0.35 -0.15 -0.07 9 1 0.19 -0.05 -0.06 0.44 -0.13 -0.06 -0.21 0.08 0.05 10 6 -0.01 -0.04 0.00 -0.05 0.12 0.09 -0.02 0.14 -0.05 11 1 -0.10 -0.05 0.01 -0.23 0.23 0.15 0.31 0.12 -0.05 12 6 -0.04 0.01 -0.01 0.02 -0.12 -0.05 0.02 -0.08 0.06 13 1 -0.04 0.09 0.02 0.04 0.12 0.06 0.32 -0.30 -0.05 14 1 0.05 -0.05 0.01 0.30 -0.37 0.06 0.09 0.03 -0.11 15 1 -0.04 0.08 0.03 0.05 0.03 0.14 -0.07 0.11 -0.11 16 8 0.15 0.16 0.03 -0.01 0.01 0.03 0.13 0.08 -0.02 17 8 -0.09 -0.14 -0.09 0.00 -0.01 -0.01 -0.03 -0.06 -0.03 18 1 0.02 0.09 -0.02 0.00 -0.01 -0.02 0.06 0.14 0.05 19 8 0.00 0.01 0.01 -0.03 -0.03 -0.04 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 25 26 27 A A A Frequencies -- 1134.5356 1161.1335 1163.0157 Red. masses -- 2.1569 1.9722 2.0968 Frc consts -- 1.6358 1.5666 1.6710 IR Inten -- 15.1994 21.1559 13.1225 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.09 0.37 -0.08 0.15 -0.13 -0.01 0.01 -0.04 2 6 -0.10 -0.05 -0.03 0.10 -0.02 0.05 0.02 0.01 0.01 3 1 0.10 0.19 -0.35 -0.14 -0.07 0.21 -0.01 -0.03 0.07 4 1 0.15 0.21 -0.10 -0.03 -0.19 0.35 -0.03 -0.05 0.05 5 6 0.15 0.10 0.07 -0.14 0.15 -0.06 -0.02 0.02 -0.03 6 1 0.14 0.21 -0.06 -0.39 0.42 -0.23 -0.07 0.07 -0.05 7 6 -0.02 -0.08 -0.05 0.05 -0.12 -0.05 -0.08 -0.07 0.07 8 1 0.32 0.00 -0.02 0.34 -0.12 -0.06 -0.26 -0.07 0.08 9 1 -0.22 -0.10 0.11 0.15 -0.24 0.02 -0.12 -0.01 0.03 10 6 -0.04 0.14 0.06 -0.05 0.04 0.02 0.23 0.02 0.03 11 1 0.08 0.31 0.15 -0.04 0.13 0.07 0.54 -0.06 -0.01 12 6 0.00 -0.09 0.02 0.00 -0.03 0.02 -0.13 0.00 -0.06 13 1 0.22 -0.12 0.00 0.08 -0.09 -0.01 0.07 0.32 0.08 14 1 0.18 -0.14 -0.03 0.03 -0.02 -0.01 0.28 -0.24 -0.03 15 1 -0.05 0.11 0.02 -0.01 0.00 -0.02 -0.17 0.43 0.14 16 8 -0.05 -0.05 -0.04 0.03 0.00 0.01 0.01 0.00 0.00 17 8 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 0.01 0.03 0.04 0.00 0.01 0.02 0.01 19 8 0.00 -0.03 -0.04 0.01 0.00 -0.01 -0.03 -0.04 -0.04 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 28 29 30 A A A Frequencies -- 1186.3716 1270.1685 1285.9926 Red. masses -- 2.4479 1.6648 5.0820 Frc consts -- 2.0300 1.5825 4.9517 IR Inten -- 11.9275 1.1978 8.9984 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.14 -0.03 -0.05 0.13 0.10 -0.03 0.09 0.08 2 6 0.01 -0.05 -0.08 0.00 -0.07 -0.05 0.00 -0.05 -0.02 3 1 -0.14 0.20 -0.27 -0.10 0.14 -0.21 -0.06 0.08 -0.11 4 1 0.05 -0.03 0.19 0.10 0.02 0.17 0.07 0.01 0.11 5 6 -0.04 0.00 0.15 -0.02 0.11 0.09 -0.02 0.09 0.04 6 1 -0.17 -0.02 0.26 0.15 -0.11 0.25 0.25 -0.10 0.12 7 6 0.04 0.03 -0.14 -0.04 -0.03 -0.01 -0.04 0.00 0.03 8 1 0.18 0.26 -0.04 -0.39 0.17 0.10 -0.14 0.04 0.05 9 1 -0.13 -0.13 0.16 0.57 -0.29 -0.08 0.60 -0.19 -0.15 10 6 0.02 -0.12 0.18 0.04 0.02 -0.06 -0.02 0.02 -0.09 11 1 -0.05 -0.03 0.23 -0.13 -0.17 -0.17 -0.07 -0.20 -0.20 12 6 0.00 0.06 -0.10 -0.02 -0.01 0.01 0.02 0.02 0.04 13 1 -0.32 0.36 0.06 0.05 -0.02 0.00 -0.01 -0.09 -0.01 14 1 -0.06 -0.15 0.16 0.07 0.01 -0.05 -0.06 0.13 -0.04 15 1 0.12 -0.10 0.20 -0.04 0.03 -0.05 0.00 -0.05 -0.10 16 8 0.04 0.03 -0.02 0.01 -0.01 -0.02 0.01 -0.02 -0.02 17 8 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 18 1 0.02 0.06 0.04 0.03 0.08 0.04 0.02 0.06 0.03 19 8 -0.02 -0.03 -0.04 -0.01 0.09 0.00 0.07 -0.35 0.12 20 8 0.00 0.05 0.00 0.01 -0.09 0.02 -0.06 0.32 -0.09 31 32 33 A A A Frequencies -- 1312.2057 1354.0267 1368.4957 Red. masses -- 1.2763 1.2675 1.2775 Frc consts -- 1.2948 1.3691 1.4096 IR Inten -- 1.5734 11.9523 1.7145 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.03 0.05 0.00 0.04 0.05 0.11 -0.06 0.23 2 6 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.02 -0.04 3 1 0.02 -0.04 0.04 -0.03 -0.01 0.00 0.03 -0.10 0.03 4 1 -0.03 -0.02 0.03 0.03 0.00 0.06 0.02 0.00 0.24 5 6 0.00 0.02 0.00 -0.03 0.04 -0.02 0.04 0.05 -0.09 6 1 0.37 -0.01 -0.18 0.25 -0.19 0.09 -0.40 -0.34 0.59 7 6 -0.08 0.04 0.05 0.00 0.02 0.03 0.02 -0.02 0.02 8 1 0.46 -0.23 -0.09 -0.02 -0.10 -0.01 -0.01 -0.04 0.02 9 1 0.33 -0.07 -0.09 0.14 -0.01 -0.02 -0.03 0.05 -0.02 10 6 -0.06 -0.01 0.04 0.00 -0.11 -0.04 -0.06 0.02 0.01 11 1 0.49 -0.27 -0.09 0.24 0.75 0.41 0.30 -0.08 -0.04 12 6 0.02 0.03 -0.06 0.01 0.00 0.04 0.01 0.01 -0.01 13 1 -0.12 0.08 -0.02 -0.05 -0.04 0.02 -0.01 -0.04 -0.03 14 1 -0.03 -0.10 0.10 -0.09 0.12 -0.03 0.02 -0.06 0.05 15 1 0.11 -0.15 0.08 -0.07 0.10 -0.10 0.04 -0.08 0.02 16 8 -0.01 -0.02 -0.02 0.00 -0.01 0.00 0.02 0.02 0.04 17 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 18 1 0.00 0.01 0.01 0.01 0.01 0.00 -0.10 -0.24 -0.15 19 8 0.00 0.02 -0.01 -0.01 0.00 -0.04 0.00 0.00 0.00 20 8 0.00 -0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1382.0000 1397.4602 1412.7146 Red. masses -- 1.2460 1.1467 1.4311 Frc consts -- 1.4022 1.3194 1.6828 IR Inten -- 5.4905 55.9117 16.9889 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.05 -0.15 -0.02 0.02 -0.06 0.26 -0.15 0.34 2 6 -0.01 0.02 0.02 0.01 0.00 0.00 -0.03 0.06 -0.10 3 1 0.08 0.06 -0.06 -0.03 0.05 -0.03 0.07 -0.34 0.29 4 1 -0.01 0.03 -0.15 -0.01 -0.01 -0.06 -0.06 -0.03 0.36 5 6 0.08 -0.06 0.05 -0.01 -0.01 0.05 0.06 -0.05 0.03 6 1 -0.47 0.38 -0.14 0.08 0.11 -0.14 -0.26 0.21 -0.07 7 6 0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.09 0.04 -0.01 8 1 -0.34 0.12 0.06 0.00 -0.01 -0.01 0.18 -0.05 -0.06 9 1 0.30 -0.15 -0.03 0.08 -0.06 0.02 0.23 -0.16 0.01 10 6 -0.08 -0.02 -0.02 0.02 -0.01 0.00 0.06 -0.03 -0.01 11 1 0.48 0.13 0.06 -0.07 0.02 0.01 -0.31 0.08 0.04 12 6 0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 13 1 -0.08 -0.06 -0.03 0.00 0.02 0.01 -0.03 0.12 0.08 14 1 0.00 -0.03 0.05 -0.01 0.02 -0.02 -0.07 0.13 -0.10 15 1 0.02 -0.08 -0.06 -0.01 0.02 -0.01 -0.05 0.12 -0.04 16 8 0.00 0.01 0.00 0.06 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 18 1 0.01 0.03 0.03 -0.36 -0.78 -0.43 0.02 0.04 0.02 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1421.2303 1425.2056 1480.6105 Red. masses -- 1.4339 1.3355 1.0836 Frc consts -- 1.7065 1.5982 1.3995 IR Inten -- 26.2887 14.4393 1.1153 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.04 -0.30 -0.02 0.01 -0.03 0.08 -0.04 0.10 2 6 -0.01 -0.04 0.09 0.00 -0.01 0.01 0.01 0.01 -0.01 3 1 0.12 0.23 -0.25 -0.01 0.04 -0.03 -0.17 0.05 0.02 4 1 0.11 0.12 -0.29 0.00 -0.01 -0.03 -0.12 -0.12 -0.06 5 6 0.06 0.01 -0.07 -0.01 0.01 0.00 0.00 0.00 0.01 6 1 -0.37 -0.06 0.24 0.03 -0.02 0.01 -0.01 0.02 -0.02 7 6 -0.11 0.03 0.02 0.03 -0.02 0.00 -0.03 -0.07 0.02 8 1 0.44 -0.09 -0.06 -0.08 0.01 0.02 0.24 0.54 0.25 9 1 0.24 -0.06 -0.10 -0.04 0.01 0.01 0.05 0.37 -0.52 10 6 0.06 -0.04 0.00 -0.05 0.04 0.00 0.01 -0.01 0.00 11 1 -0.26 0.05 0.04 0.15 -0.11 -0.08 -0.01 0.04 0.02 12 6 0.00 -0.01 0.01 0.09 -0.13 -0.02 0.01 0.01 0.00 13 1 0.00 0.09 0.05 -0.27 0.42 0.24 -0.12 -0.13 -0.05 14 1 -0.05 0.08 -0.06 -0.47 0.32 -0.15 -0.07 -0.09 0.14 15 1 -0.02 0.07 0.01 -0.07 0.50 0.03 -0.03 0.14 -0.02 16 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.4678 1502.6364 1505.9794 Red. masses -- 1.0446 1.0543 1.0487 Frc consts -- 1.3746 1.4025 1.4013 IR Inten -- 5.3631 3.5196 5.2140 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.08 0.03 0.10 -0.49 -0.38 0.10 -0.22 -0.07 2 6 0.01 0.01 0.00 -0.03 0.03 0.01 0.00 0.02 0.00 3 1 -0.10 0.08 -0.03 0.51 0.07 -0.26 0.04 0.09 -0.10 4 1 -0.11 -0.11 -0.05 -0.10 -0.11 0.39 -0.14 -0.15 0.07 5 6 0.00 0.00 0.00 -0.03 0.02 0.01 0.00 0.01 0.01 6 1 0.01 -0.01 0.01 0.09 -0.03 0.01 0.01 0.00 0.01 7 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 8 1 0.06 0.12 0.05 0.00 0.04 0.02 -0.03 0.06 0.03 9 1 -0.01 0.09 -0.11 -0.02 0.03 -0.03 0.05 0.02 -0.05 10 6 -0.02 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.02 -0.02 11 1 0.08 -0.02 0.02 -0.04 -0.01 0.00 0.01 0.07 0.02 12 6 -0.03 -0.02 0.03 0.01 0.00 0.01 -0.03 -0.01 -0.03 13 1 0.08 0.42 0.21 -0.18 -0.05 -0.01 0.59 0.10 0.00 14 1 0.37 0.26 -0.49 0.08 -0.06 0.03 -0.28 0.16 -0.04 15 1 -0.01 -0.40 -0.26 -0.06 0.05 -0.18 0.19 -0.10 0.58 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 0.01 0.00 -0.01 -0.01 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 -- 1509.4080 3057.1127 3060.9508 Red. masses -- 1.0540 1.0367 1.0431 Frc consts -- 1.4148 5.7087 5.7582 IR Inten -- 9.1215 14.5788 2.8108 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.28 -0.13 -0.38 -0.20 0.14 -0.04 -0.02 0.01 2 6 -0.04 -0.02 -0.02 -0.02 0.01 -0.04 0.00 0.00 0.00 3 1 0.40 -0.31 0.11 0.18 0.45 0.42 0.02 0.05 0.05 4 1 0.42 0.42 0.22 0.43 -0.41 -0.05 0.04 -0.04 0.00 5 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.02 -0.07 -0.01 -0.02 -0.02 -0.01 -0.03 -0.03 7 6 0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.03 0.01 8 1 0.05 0.20 0.09 0.00 -0.04 0.09 -0.02 0.15 -0.38 9 1 -0.02 0.15 -0.18 -0.03 -0.06 -0.05 0.14 0.26 0.23 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.02 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 13 1 0.14 0.10 0.04 0.00 0.01 -0.02 0.02 -0.21 0.47 14 1 0.00 0.08 -0.09 0.01 0.02 0.01 -0.18 -0.30 -0.29 15 1 0.04 -0.09 0.09 -0.02 -0.01 0.01 0.41 0.11 -0.13 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 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3064.0602 3085.7788 3102.3139 Red. masses -- 1.0522 1.0856 1.0887 Frc consts -- 5.8204 6.0907 6.1733 IR Inten -- 16.8332 2.2147 1.0331 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.02 -0.01 -0.06 -0.02 0.02 0.05 0.03 -0.02 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 3 1 -0.02 -0.04 -0.04 -0.03 -0.06 -0.06 0.02 0.06 0.05 4 1 -0.03 0.03 0.00 0.08 -0.08 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.05 -0.05 0.01 0.01 0.01 6 1 0.02 0.04 0.04 0.33 0.66 0.58 -0.07 -0.14 -0.12 7 6 0.01 0.05 -0.02 0.01 0.00 0.03 0.01 0.01 0.03 8 1 0.03 -0.23 0.56 -0.01 0.09 -0.21 -0.01 0.08 -0.18 9 1 -0.20 -0.36 -0.32 -0.07 -0.12 -0.10 -0.13 -0.25 -0.21 10 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 -0.06 11 1 0.00 0.03 -0.06 0.00 -0.05 0.09 0.00 -0.40 0.77 12 6 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 13 1 0.01 -0.15 0.34 0.00 0.00 0.00 0.00 0.05 -0.11 14 1 -0.12 -0.20 -0.19 0.00 0.00 0.00 -0.03 -0.05 -0.04 15 1 0.29 0.08 -0.09 0.01 0.00 0.00 0.10 0.03 -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 -- 3117.2004 3133.0683 3142.9142 Red. masses -- 1.1006 1.1028 1.1015 Frc consts -- 6.3012 6.3782 6.4109 IR Inten -- 9.8707 19.8352 20.4701 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 0.02 0.03 0.00 0.12 0.07 -0.05 2 6 -0.01 0.01 0.01 -0.03 0.08 0.04 -0.01 -0.01 0.00 3 1 -0.02 -0.06 -0.05 -0.19 -0.45 -0.43 0.02 0.06 0.06 4 1 0.09 -0.08 -0.01 0.52 -0.49 -0.05 0.02 -0.02 0.00 5 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.07 0.14 0.12 -0.06 -0.12 -0.11 0.01 0.03 0.02 7 6 -0.02 -0.02 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.02 -0.23 0.52 0.00 0.02 -0.06 0.00 -0.04 0.09 9 1 0.24 0.44 0.37 -0.03 -0.06 -0.04 0.04 0.08 0.06 10 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.01 -0.02 11 1 0.00 -0.18 0.36 0.00 0.01 -0.01 0.00 -0.12 0.22 12 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.09 13 1 0.00 0.08 -0.17 0.00 -0.02 0.04 0.03 -0.30 0.64 14 1 -0.06 -0.10 -0.09 0.02 0.03 0.03 0.21 0.38 0.34 15 1 0.06 0.02 -0.01 -0.01 0.00 0.00 -0.25 -0.07 0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.3934 3148.2891 3837.8761 Red. masses -- 1.1006 1.1027 1.0685 Frc consts -- 6.4236 6.4397 9.2724 IR Inten -- 3.0389 22.7086 38.7271 Atom AN X Y Z X Y Z X Y Z 1 1 0.67 0.36 -0.27 0.27 0.15 -0.11 0.00 0.00 0.00 2 6 -0.08 -0.03 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 3 1 0.07 0.21 0.21 0.03 0.09 0.09 0.00 0.00 0.00 4 1 0.19 -0.20 -0.02 0.07 -0.07 -0.01 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 0.02 0.04 0.04 0.01 0.02 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 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 -0.01 0.01 0.02 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.04 -0.07 0.00 0.04 -0.08 0.00 0.00 0.00 12 6 0.03 0.02 0.01 -0.07 -0.05 0.00 0.00 0.00 0.00 13 1 0.00 0.02 -0.04 -0.02 0.07 -0.17 0.00 0.00 0.00 14 1 -0.11 -0.20 -0.19 0.18 0.34 0.34 0.00 0.00 0.00 15 1 -0.24 -0.06 0.08 0.68 0.17 -0.22 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 -0.05 0.03 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.77 -0.51 0.38 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 -- 712.974111904.748382251.18291 X 0.99870 -0.05070 0.00585 Y 0.05084 0.99837 -0.02602 Z -0.00452 0.02628 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12148 0.04547 0.03847 Rotational constants (GHZ): 2.53129 0.94750 0.80169 Zero-point vibrational energy 435872.5 (Joules/Mol) 104.17602 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.73 120.41 144.03 177.66 254.90 (Kelvin) 309.97 333.83 370.47 392.06 443.93 513.16 570.81 629.82 689.51 791.14 898.72 1182.62 1204.91 1291.81 1340.35 1370.20 1428.27 1470.41 1550.24 1632.34 1670.61 1673.32 1706.92 1827.49 1850.25 1887.97 1948.14 1968.96 1988.39 2010.63 2032.58 2044.83 2050.55 2130.27 2150.20 2161.96 2166.77 2171.70 4398.50 4404.02 4408.49 4439.74 4463.53 4484.95 4507.78 4521.95 4528.39 4529.68 5521.84 Zero-point correction= 0.166015 (Hartree/Particle) Thermal correction to Energy= 0.176939 Thermal correction to Enthalpy= 0.177883 Thermal correction to Gibbs Free Energy= 0.128843 Sum of electronic and zero-point Energies= -497.699030 Sum of electronic and thermal Energies= -497.688106 Sum of electronic and thermal Enthalpies= -497.687162 Sum of electronic and thermal Free Energies= -497.736202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.031 38.391 103.213 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.504 Vibrational 109.253 32.429 31.718 Vibration 1 0.596 1.974 4.494 Vibration 2 0.601 1.960 3.802 Vibration 3 0.604 1.949 3.452 Vibration 4 0.610 1.929 3.045 Vibration 5 0.628 1.870 2.358 Vibration 6 0.645 1.817 1.997 Vibration 7 0.653 1.792 1.863 Vibration 8 0.667 1.750 1.679 Vibration 9 0.675 1.724 1.580 Vibration 10 0.698 1.657 1.370 Vibration 11 0.732 1.562 1.137 Vibration 12 0.763 1.477 0.975 Vibration 13 0.798 1.388 0.834 Vibration 14 0.836 1.296 0.712 Vibration 15 0.905 1.140 0.544 Q Log10(Q) Ln(Q) Total Bot 0.545131D-59 -59.263499 -136.459250 Total V=0 0.125304D+18 17.097964 39.369517 Vib (Bot) 0.705814D-73 -73.151310 -168.437115 Vib (Bot) 1 0.350688D+01 0.544921 1.254726 Vib (Bot) 2 0.245943D+01 0.390834 0.899928 Vib (Bot) 3 0.205003D+01 0.311759 0.717852 Vib (Bot) 4 0.165367D+01 0.218448 0.502996 Vib (Bot) 5 0.113479D+01 0.054915 0.126447 Vib (Bot) 6 0.919872D+00 -0.036273 -0.083521 Vib (Bot) 7 0.848107D+00 -0.071550 -0.164749 Vib (Bot) 8 0.755252D+00 -0.121908 -0.280703 Vib (Bot) 9 0.708312D+00 -0.149775 -0.344870 Vib (Bot) 10 0.613363D+00 -0.212283 -0.488799 Vib (Bot) 11 0.515035D+00 -0.288163 -0.663521 Vib (Bot) 12 0.450336D+00 -0.346463 -0.797761 Vib (Bot) 13 0.395622D+00 -0.402720 -0.927296 Vib (Bot) 14 0.349216D+00 -0.456906 -1.052065 Vib (Bot) 15 0.285434D+00 -0.544494 -1.253744 Vib (V=0) 0.162238D+04 3.210154 7.391652 Vib (V=0) 1 0.404234D+01 0.606633 1.396824 Vib (V=0) 2 0.300974D+01 0.478529 1.101853 Vib (V=0) 3 0.261012D+01 0.416660 0.959396 Vib (V=0) 4 0.222760D+01 0.347838 0.800927 Vib (V=0) 5 0.174006D+01 0.240564 0.553919 Vib (V=0) 6 0.154698D+01 0.189484 0.436304 Vib (V=0) 7 0.148452D+01 0.171587 0.395093 Vib (V=0) 8 0.140576D+01 0.147912 0.340580 Vib (V=0) 9 0.136701D+01 0.135772 0.312626 Vib (V=0) 10 0.129134D+01 0.111040 0.255678 Vib (V=0) 11 0.121782D+01 0.085582 0.197060 Vib (V=0) 12 0.117291D+01 0.069263 0.159485 Vib (V=0) 13 0.113759D+01 0.055984 0.128909 Vib (V=0) 14 0.110988D+01 0.045275 0.104251 Vib (V=0) 15 0.107574D+01 0.031706 0.073006 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.625904D+06 5.796507 13.346952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002136 0.000000417 0.000004358 2 6 0.000014838 -0.000000248 0.000000492 3 1 -0.000001688 -0.000000536 -0.000003716 4 1 -0.000001519 0.000002217 -0.000001219 5 6 -0.000023476 -0.000018464 0.000007508 6 1 0.000005019 0.000002820 -0.000000738 7 6 0.000008169 0.000018565 0.000003621 8 1 0.000000032 0.000000121 -0.000004490 9 1 0.000000109 -0.000001649 -0.000001709 10 6 -0.000014143 -0.000004460 -0.000006835 11 1 0.000001468 -0.000000725 0.000011137 12 6 -0.000002703 -0.000000238 -0.000002638 13 1 -0.000000961 -0.000002933 -0.000001505 14 1 0.000000852 -0.000000852 0.000000915 15 1 -0.000000182 0.000000339 -0.000001587 16 8 0.000001332 0.000010795 -0.000002017 17 8 -0.000006678 -0.000021758 0.000005793 18 1 0.000003533 0.000008849 -0.000006965 19 8 0.000005551 0.000062709 0.000018356 20 8 0.000008311 -0.000054971 -0.000018762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062709 RMS 0.000013344 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059065 RMS 0.000007602 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 --- 0.00173 0.00216 0.00283 0.00405 0.00574 Eigenvalues --- 0.00794 0.01411 0.03356 0.03673 0.03811 Eigenvalues --- 0.04164 0.04387 0.04477 0.04525 0.04676 Eigenvalues --- 0.05500 0.05701 0.06775 0.06860 0.07406 Eigenvalues --- 0.11062 0.12280 0.12543 0.13142 0.13443 Eigenvalues --- 0.14190 0.14546 0.17670 0.18490 0.18502 Eigenvalues --- 0.19134 0.20118 0.23223 0.24555 0.28007 Eigenvalues --- 0.28510 0.30283 0.30861 0.31483 0.33100 Eigenvalues --- 0.33658 0.34085 0.34161 0.34244 0.34342 Eigenvalues --- 0.34492 0.34579 0.34759 0.34955 0.35061 Eigenvalues --- 0.37245 0.44174 0.52808 0.53806 Angle between quadratic step and forces= 79.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047301 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 R2 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R3 2.05932 0.00000 0.00000 0.00001 0.00001 2.05933 R4 2.86931 0.00000 0.00000 -0.00002 -0.00002 2.86929 R5 2.06307 0.00000 0.00000 0.00001 0.00001 2.06308 R6 2.88477 -0.00001 0.00000 -0.00002 -0.00002 2.88474 R7 2.69598 0.00000 0.00000 -0.00002 -0.00002 2.69596 R8 2.06310 0.00000 0.00000 0.00001 0.00001 2.06311 R9 2.06260 0.00000 0.00000 0.00001 0.00001 2.06261 R10 2.87046 0.00000 0.00000 -0.00003 -0.00003 2.87043 R11 2.05832 0.00001 0.00000 0.00004 0.00004 2.05835 R12 2.85981 0.00000 0.00000 0.00001 0.00001 2.85982 R13 2.76200 0.00001 0.00000 0.00004 0.00004 2.76204 R14 2.05962 0.00000 0.00000 0.00000 0.00000 2.05962 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 2.05689 0.00000 0.00000 0.00000 0.00000 2.05690 R17 2.69819 0.00001 0.00000 0.00007 0.00007 2.69825 R18 1.81757 0.00000 0.00000 0.00000 0.00000 1.81756 R19 2.45775 -0.00006 0.00000 -0.00012 -0.00012 2.45763 A1 1.89686 0.00000 0.00000 0.00003 0.00003 1.89688 A2 1.88108 0.00000 0.00000 0.00000 0.00000 1.88108 A3 1.92242 0.00000 0.00000 0.00003 0.00003 1.92245 A4 1.90171 0.00000 0.00000 -0.00001 -0.00001 1.90170 A5 1.94175 0.00000 0.00000 -0.00003 -0.00003 1.94172 A6 1.91879 0.00000 0.00000 -0.00002 -0.00002 1.91877 A7 1.90734 0.00000 0.00000 -0.00004 -0.00004 1.90731 A8 1.99569 0.00000 0.00000 0.00002 0.00002 1.99571 A9 1.95726 0.00001 0.00000 0.00006 0.00006 1.95732 A10 1.91313 0.00000 0.00000 -0.00004 -0.00004 1.91309 A11 1.76009 0.00000 0.00000 0.00001 0.00001 1.76009 A12 1.91554 0.00000 0.00000 -0.00001 -0.00001 1.91553 A13 1.89319 0.00000 0.00000 -0.00001 -0.00001 1.89319 A14 1.89577 0.00000 0.00000 -0.00006 -0.00006 1.89570 A15 2.02312 0.00001 0.00000 0.00020 0.00020 2.02332 A16 1.86926 0.00000 0.00000 -0.00004 -0.00004 1.86921 A17 1.89966 0.00000 0.00000 -0.00003 -0.00003 1.89963 A18 1.87719 0.00000 0.00000 -0.00007 -0.00007 1.87711 A19 1.94874 0.00000 0.00000 0.00004 0.00004 1.94878 A20 1.96700 -0.00001 0.00000 -0.00007 -0.00007 1.96693 A21 1.91235 0.00001 0.00000 0.00016 0.00016 1.91251 A22 1.93865 0.00000 0.00000 -0.00006 -0.00006 1.93858 A23 1.84231 0.00000 0.00000 0.00003 0.00003 1.84234 A24 1.84759 0.00000 0.00000 -0.00009 -0.00009 1.84750 A25 1.93205 0.00000 0.00000 0.00005 0.00005 1.93210 A26 1.91176 0.00000 0.00000 -0.00001 -0.00001 1.91175 A27 1.93549 0.00000 0.00000 -0.00002 -0.00002 1.93547 A28 1.88956 0.00000 0.00000 0.00000 0.00000 1.88956 A29 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A30 1.89559 0.00000 0.00000 -0.00002 -0.00002 1.89557 A31 1.90217 0.00001 0.00000 0.00003 0.00003 1.90220 A32 1.76858 -0.00002 0.00000 -0.00013 -0.00013 1.76845 A33 1.96529 0.00001 0.00000 0.00001 0.00001 1.96530 D1 -0.96166 0.00000 0.00000 -0.00028 -0.00028 -0.96194 D2 1.18988 0.00000 0.00000 -0.00034 -0.00034 1.18954 D3 -2.89814 0.00000 0.00000 -0.00029 -0.00029 -2.89843 D4 -3.06623 0.00000 0.00000 -0.00031 -0.00031 -3.06655 D5 -0.91469 -0.00001 0.00000 -0.00038 -0.00038 -0.91507 D6 1.28048 0.00000 0.00000 -0.00033 -0.00033 1.28015 D7 1.10871 0.00000 0.00000 -0.00027 -0.00027 1.10844 D8 -3.02294 0.00000 0.00000 -0.00033 -0.00033 -3.02327 D9 -0.82777 0.00000 0.00000 -0.00028 -0.00028 -0.82805 D10 3.05679 0.00000 0.00000 0.00044 0.00044 3.05722 D11 1.03074 0.00001 0.00000 0.00052 0.00052 1.03126 D12 -1.08408 0.00001 0.00000 0.00053 0.00053 -1.08355 D13 -1.07798 0.00000 0.00000 0.00037 0.00037 -1.07761 D14 -3.10404 0.00000 0.00000 0.00046 0.00046 -3.10358 D15 1.06434 0.00000 0.00000 0.00046 0.00046 1.06480 D16 0.83995 0.00000 0.00000 0.00035 0.00035 0.84030 D17 -1.18610 0.00000 0.00000 0.00044 0.00044 -1.18566 D18 2.98227 0.00000 0.00000 0.00044 0.00044 2.98271 D19 -1.12107 0.00000 0.00000 -0.00001 -0.00001 -1.12108 D20 3.13464 0.00000 0.00000 0.00001 0.00001 3.13465 D21 1.11718 0.00000 0.00000 0.00006 0.00006 1.11724 D22 0.93088 0.00000 0.00000 -0.00044 -0.00044 0.93044 D23 3.12717 0.00000 0.00000 -0.00055 -0.00055 3.12661 D24 -1.10375 0.00000 0.00000 -0.00060 -0.00060 -1.10435 D25 3.06979 0.00000 0.00000 -0.00033 -0.00033 3.06946 D26 -1.01711 0.00000 0.00000 -0.00044 -0.00044 -1.01755 D27 1.03516 0.00000 0.00000 -0.00049 -0.00049 1.03467 D28 -1.19385 0.00000 0.00000 -0.00044 -0.00044 -1.19429 D29 1.00243 0.00000 0.00000 -0.00055 -0.00055 1.00188 D30 3.05470 0.00000 0.00000 -0.00060 -0.00060 3.05410 D31 1.00473 0.00000 0.00000 -0.00073 -0.00073 1.00400 D32 -1.07763 0.00000 0.00000 -0.00075 -0.00075 -1.07838 D33 3.11358 0.00000 0.00000 -0.00070 -0.00070 3.11288 D34 -3.07674 0.00000 0.00000 -0.00078 -0.00078 -3.07752 D35 1.12409 0.00000 0.00000 -0.00081 -0.00081 1.12328 D36 -0.96789 0.00000 0.00000 -0.00076 -0.00076 -0.96865 D37 -1.08538 0.00000 0.00000 -0.00083 -0.00083 -1.08621 D38 3.11545 0.00000 0.00000 -0.00085 -0.00085 3.11459 D39 1.02347 0.00000 0.00000 -0.00081 -0.00081 1.02267 D40 1.55506 0.00000 0.00000 -0.00160 -0.00160 1.55346 D41 -0.54568 -0.00001 0.00000 -0.00174 -0.00174 -0.54743 D42 -2.60254 0.00000 0.00000 -0.00164 -0.00164 -2.60418 D43 1.88417 0.00000 0.00000 0.00035 0.00035 1.88451 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001737 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-3.066230D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5184 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5266 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4266 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0915 -DE/DX = 0.0 ! ! R10 R(7,10) 1.519 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0892 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5133 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4616 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4278 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9618 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3006 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.6819 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.7779 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1465 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9602 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2539 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9385 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2827 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.3446 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.1428 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6145 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.8456 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.7522 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.472 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.6193 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.9162 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1006 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.8428 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.5548 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6544 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.7006 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.5696 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0764 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.5565 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.8591 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6981 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5358 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8953 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2636 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7721 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.6093 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.9862 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3323 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6029 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -55.099 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 68.1751 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -166.0511 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.6821 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -52.408 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 73.3659 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.5242 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.2017 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -47.4278 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 175.1411 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 59.0569 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -62.113 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -61.7639 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -177.8481 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 60.9819 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 48.1256 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -67.9586 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 170.8715 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -64.2324 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 179.6018 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 64.0099 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 53.3356 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 179.1734 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -63.2402 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 175.886 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -58.2762 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 59.3103 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -68.4027 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 57.4351 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 175.0215 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 57.5666 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -61.7437 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 178.395 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.2842 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 64.4055 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.4558 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.1878 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 178.5019 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.6406 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 89.0982 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -31.2654 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -149.1144 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 01:01:25 2017.