Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8108981/Gau-5463.inp" -scrdir="/scratch/8108981/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 5468. 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 15-Nov-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-rs-avtz-r10.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 0.00105 2.6838 0.63949 6 -0.82539 1.97672 0.76173 1 -0.77755 1.54725 1.76706 1 -1.7646 2.5292 0.66407 6 -0.76244 0.88695 -0.30651 1 -0.75922 1.33321 -1.31248 6 0.47528 -0.03213 -0.23479 1 0.40695 -0.78071 -1.02821 6 1.81416 0.70021 -0.293 1 1.9528 1.26883 0.63477 1 1.75617 1.43675 -1.10579 6 3.00805 -0.23502 -0.52088 1 2.9113 -0.77777 -1.46924 1 3.09387 -0.97313 0.2838 1 3.9433 0.33467 -0.55528 8 -1.97933 0.15813 -0.13312 8 -2.07622 -0.86315 -1.1606 1 -1.77535 -1.64084 -0.64582 8 0.46519 -0.78407 1.02738 8 -0.31547 -1.85362 0.97738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 estimate D2E/DX2 ! ! R2 R(2,3) 1.0943 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5273 estimate D2E/DX2 ! ! R5 R(5,6) 1.1005 estimate D2E/DX2 ! ! R6 R(5,7) 1.5433 estimate D2E/DX2 ! ! R7 R(5,16) 1.429 estimate D2E/DX2 ! ! R8 R(7,8) 1.093 estimate D2E/DX2 ! ! R9 R(7,9) 1.5272 estimate D2E/DX2 ! ! R10 R(7,19) 1.4692 estimate D2E/DX2 ! ! R11 R(9,10) 1.097 estimate D2E/DX2 ! ! R12 R(9,11) 1.0984 estimate D2E/DX2 ! ! R13 R(9,12) 1.5336 estimate D2E/DX2 ! ! R14 R(12,13) 1.097 estimate D2E/DX2 ! ! R15 R(12,14) 1.0953 estimate D2E/DX2 ! ! R16 R(12,15) 1.0956 estimate D2E/DX2 ! ! R17 R(16,17) 1.4519 estimate D2E/DX2 ! ! R18 R(17,18) 0.98 estimate D2E/DX2 ! ! R19 R(19,20) 1.3251 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8538 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1808 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.5923 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5263 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1457 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4679 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.4946 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.1808 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.1192 estimate D2E/DX2 ! ! A10 A(6,5,7) 106.3569 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.6759 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.9367 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.9055 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.5668 estimate D2E/DX2 ! ! A15 A(5,7,19) 109.8282 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.8289 estimate D2E/DX2 ! ! A17 A(8,7,19) 105.8241 estimate D2E/DX2 ! ! A18 A(9,7,19) 106.51 estimate D2E/DX2 ! ! A19 A(7,9,10) 109.0956 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.6663 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.3114 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5542 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.0838 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.8808 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1941 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2709 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.616 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.9766 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.7831 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8533 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.2504 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.554 estimate D2E/DX2 ! ! A33 A(7,19,20) 112.6262 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -56.072 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.4556 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -172.5926 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.1 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.5724 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 66.3794 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 63.0282 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.4442 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -53.4924 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 178.9279 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -56.3341 estimate D2E/DX2 ! ! D12 D(2,5,7,19) 63.4673 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -58.3071 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 66.4309 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -173.7678 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 60.246 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -175.016 estimate D2E/DX2 ! ! D18 D(16,5,7,19) -55.2146 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 176.3041 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 58.5217 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -58.6467 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 69.2815 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -45.9767 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -167.7028 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -167.0021 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 77.7397 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -43.9865 estimate D2E/DX2 ! ! D28 D(19,7,9,10) -52.3529 estimate D2E/DX2 ! ! D29 D(19,7,9,11) -167.6111 estimate D2E/DX2 ! ! D30 D(19,7,9,12) 70.6628 estimate D2E/DX2 ! ! D31 D(5,7,19,20) 81.7864 estimate D2E/DX2 ! ! D32 D(8,7,19,20) -35.6131 estimate D2E/DX2 ! ! D33 D(9,7,19,20) -153.614 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.2641 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -60.145 estimate D2E/DX2 ! ! D36 D(7,9,12,15) 179.9903 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -177.2672 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 62.3237 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -57.541 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -60.2143 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 179.3767 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.5119 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 99.4162 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 0.001052 2.683799 0.639487 2 6 0 -0.825389 1.976717 0.761733 3 1 0 -0.777553 1.547254 1.767055 4 1 0 -1.764595 2.529200 0.664072 5 6 0 -0.762435 0.886946 -0.306507 6 1 0 -0.759216 1.333212 -1.312482 7 6 0 0.475278 -0.032132 -0.234791 8 1 0 0.406949 -0.780705 -1.028214 9 6 0 1.814157 0.700207 -0.292996 10 1 0 1.952802 1.268830 0.634772 11 1 0 1.756166 1.436753 -1.105785 12 6 0 3.008050 -0.235019 -0.520884 13 1 0 2.911300 -0.777768 -1.469242 14 1 0 3.093867 -0.973134 0.283799 15 1 0 3.943298 0.334674 -0.555277 16 8 0 -1.979333 0.158130 -0.133118 17 8 0 -2.076218 -0.863145 -1.160604 18 1 0 -1.775352 -1.640840 -0.645821 19 8 0 0.465190 -0.784065 1.027385 20 8 0 -0.315473 -1.853620 0.977375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094492 0.000000 3 H 1.780272 1.094257 0.000000 4 H 1.772573 1.094022 1.776244 0.000000 5 C 2.169446 1.527318 2.176211 2.154843 0.000000 6 H 2.492444 2.172751 3.087021 2.519512 1.100522 7 C 2.892323 2.592348 2.841027 3.519291 1.543302 8 H 3.866364 3.510832 3.825698 4.305219 2.160875 9 C 2.844558 3.115948 3.417347 4.131424 2.583385 10 H 2.410703 2.869768 2.968909 3.925357 2.899026 11 H 2.771556 3.231658 3.832121 4.089204 2.698978 12 C 4.348333 4.607834 4.768852 5.641203 3.939711 13 H 4.989862 5.150464 5.430192 6.111551 4.197565 14 H 4.802622 4.928550 4.851834 6.001300 4.321970 15 H 4.742062 5.212600 5.399075 6.235607 4.744556 16 O 3.301189 2.332296 2.642839 2.510697 1.429013 17 O 4.487337 3.650311 4.008459 3.864525 2.349112 18 H 4.848725 3.996293 4.120864 4.370946 2.744237 19 O 3.520223 3.059098 2.743460 4.010195 2.465483 20 O 4.560979 3.870142 3.521797 4.626794 3.059220 6 7 8 9 10 6 H 0.000000 7 C 2.132969 0.000000 8 H 2.430925 1.092955 0.000000 9 C 2.839418 1.527189 2.171147 0.000000 10 H 3.339309 2.152143 3.058722 1.096954 0.000000 11 H 2.525983 2.134696 2.596830 1.098403 1.759660 12 C 4.156714 2.556941 2.705713 1.533610 2.170403 13 H 4.237157 2.830909 2.542890 2.184419 3.087743 14 H 4.765878 2.830447 2.996320 2.184129 2.540003 15 H 4.866629 3.502059 3.738115 2.176154 2.500188 16 O 2.064074 2.464072 2.716054 3.835359 4.157523 17 O 2.565452 2.838634 2.488060 4.281569 4.899152 18 H 3.212780 2.796824 2.376656 4.299949 4.899513 19 O 3.384820 1.469215 2.056427 2.401287 2.565446 20 O 3.949209 2.326468 2.386509 3.559663 3.874551 11 12 13 14 15 11 H 0.000000 12 C 2.168904 0.000000 13 H 2.523993 1.096959 0.000000 14 H 3.086737 1.095305 1.773316 0.000000 15 H 2.510216 1.095638 1.771406 1.770859 0.000000 16 O 4.066314 5.017860 5.155524 5.214493 5.940281 17 O 4.469866 5.162709 4.997788 5.369188 6.167314 18 H 4.706885 4.987271 4.836075 5.001931 6.050935 19 O 3.339022 3.027330 3.495231 2.738359 3.981662 20 O 4.411099 3.988791 4.189923 3.588858 5.027403 16 17 18 19 20 16 O 0.000000 17 O 1.451936 0.000000 18 H 1.881692 0.979965 0.000000 19 O 2.865343 3.354445 2.924673 0.000000 20 O 2.837034 2.941465 2.193465 1.325098 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 0.001052 2.683799 0.639487 2 6 0 -0.825389 1.976717 0.761733 3 1 0 -0.777553 1.547254 1.767055 4 1 0 -1.764595 2.529200 0.664072 5 6 0 -0.762435 0.886946 -0.306507 6 1 0 -0.759216 1.333212 -1.312482 7 6 0 0.475278 -0.032132 -0.234791 8 1 0 0.406949 -0.780705 -1.028214 9 6 0 1.814157 0.700207 -0.292996 10 1 0 1.952802 1.268830 0.634772 11 1 0 1.756166 1.436753 -1.105785 12 6 0 3.008050 -0.235019 -0.520884 13 1 0 2.911300 -0.777768 -1.469242 14 1 0 3.093867 -0.973134 0.283799 15 1 0 3.943298 0.334674 -0.555277 16 8 0 -1.979333 0.158130 -0.133118 17 8 0 -2.076218 -0.863145 -1.160604 18 1 0 -1.775352 -1.640840 -0.645821 19 8 0 0.465190 -0.784065 1.027385 20 8 0 -0.315473 -1.853620 0.977375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0672675 1.1792907 0.9768379 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 508.1464474732 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 = 508.1341349930 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-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) = -497.864179795 A.U. after 19 cycles NFock= 19 Conv=0.68D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38141 -19.33655 -19.31817 -19.30745 -10.36598 Alpha occ. eigenvalues -- -10.36305 -10.31361 -10.29464 -10.29278 -1.30155 Alpha occ. eigenvalues -- -1.22393 -1.02808 -0.99576 -0.89542 -0.85703 Alpha occ. eigenvalues -- -0.79694 -0.72960 -0.68982 -0.64412 -0.62109 Alpha occ. eigenvalues -- -0.61326 -0.57562 -0.55724 -0.54957 -0.53759 Alpha occ. eigenvalues -- -0.53413 -0.50366 -0.48675 -0.47828 -0.46565 Alpha occ. eigenvalues -- -0.45120 -0.44517 -0.43916 -0.39336 -0.39003 Alpha occ. eigenvalues -- -0.37730 -0.35649 Alpha virt. eigenvalues -- 0.02578 0.03344 0.03699 0.04237 0.05327 Alpha virt. eigenvalues -- 0.05566 0.05829 0.06037 0.06718 0.07880 Alpha virt. eigenvalues -- 0.08314 0.09082 0.10523 0.10739 0.11108 Alpha virt. eigenvalues -- 0.11277 0.11768 0.12129 0.12311 0.12624 Alpha virt. eigenvalues -- 0.13271 0.13563 0.14156 0.14681 0.14748 Alpha virt. eigenvalues -- 0.15357 0.15373 0.16352 0.16625 0.17560 Alpha virt. eigenvalues -- 0.18083 0.19070 0.19698 0.20050 0.20724 Alpha virt. eigenvalues -- 0.21063 0.21969 0.22287 0.22370 0.22923 Alpha virt. eigenvalues -- 0.23078 0.23699 0.24135 0.25136 0.25190 Alpha virt. eigenvalues -- 0.25774 0.25832 0.26890 0.27372 0.27772 Alpha virt. eigenvalues -- 0.28137 0.28600 0.28964 0.29487 0.30111 Alpha virt. eigenvalues -- 0.30899 0.31055 0.31794 0.32483 0.32562 Alpha virt. eigenvalues -- 0.33018 0.33805 0.34483 0.35046 0.35782 Alpha virt. eigenvalues -- 0.36030 0.36633 0.37555 0.37926 0.38172 Alpha virt. eigenvalues -- 0.38204 0.38791 0.39412 0.39490 0.39756 Alpha virt. eigenvalues -- 0.40313 0.40625 0.41236 0.41848 0.42114 Alpha virt. eigenvalues -- 0.43037 0.43216 0.43676 0.44164 0.44707 Alpha virt. eigenvalues -- 0.45183 0.45399 0.45762 0.46021 0.46834 Alpha virt. eigenvalues -- 0.47026 0.47640 0.48961 0.49143 0.49578 Alpha virt. eigenvalues -- 0.50375 0.50673 0.51243 0.52017 0.52415 Alpha virt. eigenvalues -- 0.52980 0.53434 0.54181 0.54759 0.55399 Alpha virt. eigenvalues -- 0.55577 0.56127 0.56874 0.57019 0.57338 Alpha virt. eigenvalues -- 0.58259 0.59246 0.60250 0.60558 0.60940 Alpha virt. eigenvalues -- 0.61347 0.62795 0.63277 0.63915 0.64170 Alpha virt. eigenvalues -- 0.65271 0.66785 0.67313 0.67946 0.69163 Alpha virt. eigenvalues -- 0.69461 0.70753 0.71614 0.72018 0.73218 Alpha virt. eigenvalues -- 0.73627 0.74880 0.75435 0.76050 0.76898 Alpha virt. eigenvalues -- 0.77385 0.78070 0.78693 0.79528 0.80469 Alpha virt. eigenvalues -- 0.80774 0.81187 0.81727 0.82107 0.82922 Alpha virt. eigenvalues -- 0.83384 0.83787 0.85054 0.85432 0.85899 Alpha virt. eigenvalues -- 0.86697 0.86935 0.87907 0.88090 0.89039 Alpha virt. eigenvalues -- 0.90045 0.90412 0.91133 0.91477 0.92615 Alpha virt. eigenvalues -- 0.92780 0.93065 0.93158 0.93503 0.94242 Alpha virt. eigenvalues -- 0.95201 0.96613 0.96652 0.97455 0.98623 Alpha virt. eigenvalues -- 0.98851 0.99549 0.99903 1.00393 1.01119 Alpha virt. eigenvalues -- 1.01513 1.02212 1.02436 1.03745 1.04351 Alpha virt. eigenvalues -- 1.04547 1.05929 1.06609 1.06616 1.07930 Alpha virt. eigenvalues -- 1.08380 1.08880 1.09709 1.09909 1.10728 Alpha virt. eigenvalues -- 1.11034 1.12176 1.12934 1.13702 1.14998 Alpha virt. eigenvalues -- 1.15601 1.16413 1.16879 1.17477 1.18206 Alpha virt. eigenvalues -- 1.18931 1.19394 1.19804 1.20921 1.21366 Alpha virt. eigenvalues -- 1.22857 1.23087 1.24138 1.24468 1.24865 Alpha virt. eigenvalues -- 1.26072 1.27270 1.27784 1.28109 1.29811 Alpha virt. eigenvalues -- 1.30021 1.31856 1.32321 1.32441 1.33025 Alpha virt. eigenvalues -- 1.33842 1.34878 1.36491 1.36875 1.37812 Alpha virt. eigenvalues -- 1.39098 1.40066 1.40875 1.41357 1.42709 Alpha virt. eigenvalues -- 1.43277 1.43815 1.44708 1.45321 1.46784 Alpha virt. eigenvalues -- 1.47553 1.49031 1.49084 1.49633 1.49740 Alpha virt. eigenvalues -- 1.50891 1.51317 1.51985 1.52756 1.53797 Alpha virt. eigenvalues -- 1.54186 1.54870 1.56031 1.56492 1.56994 Alpha virt. eigenvalues -- 1.57393 1.58290 1.59380 1.59877 1.60446 Alpha virt. eigenvalues -- 1.61699 1.62214 1.62719 1.63528 1.63657 Alpha virt. eigenvalues -- 1.65037 1.65229 1.66218 1.67868 1.68077 Alpha virt. eigenvalues -- 1.69375 1.69561 1.70268 1.70730 1.72181 Alpha virt. eigenvalues -- 1.72794 1.73407 1.74234 1.74742 1.75676 Alpha virt. eigenvalues -- 1.76520 1.77774 1.78718 1.79937 1.80099 Alpha virt. eigenvalues -- 1.82249 1.82921 1.83719 1.84058 1.84464 Alpha virt. eigenvalues -- 1.85471 1.86501 1.87233 1.87686 1.88516 Alpha virt. eigenvalues -- 1.89660 1.90846 1.91116 1.92607 1.93592 Alpha virt. eigenvalues -- 1.95794 1.96494 1.96974 1.97873 2.00200 Alpha virt. eigenvalues -- 2.00443 2.00909 2.02037 2.03742 2.04403 Alpha virt. eigenvalues -- 2.05492 2.06008 2.07897 2.09833 2.10325 Alpha virt. eigenvalues -- 2.11412 2.12699 2.13551 2.14168 2.14503 Alpha virt. eigenvalues -- 2.15695 2.16918 2.17245 2.18174 2.18581 Alpha virt. eigenvalues -- 2.19836 2.20552 2.21469 2.22227 2.23269 Alpha virt. eigenvalues -- 2.24923 2.26312 2.27204 2.28636 2.29602 Alpha virt. eigenvalues -- 2.30928 2.31416 2.32920 2.34096 2.36099 Alpha virt. eigenvalues -- 2.36423 2.36831 2.38693 2.40455 2.42579 Alpha virt. eigenvalues -- 2.43612 2.43991 2.47223 2.47972 2.49076 Alpha virt. eigenvalues -- 2.50965 2.51815 2.52178 2.55038 2.55608 Alpha virt. eigenvalues -- 2.57197 2.60722 2.61729 2.62374 2.64668 Alpha virt. eigenvalues -- 2.65856 2.69594 2.70603 2.72734 2.73855 Alpha virt. eigenvalues -- 2.75882 2.77788 2.79155 2.80247 2.81149 Alpha virt. eigenvalues -- 2.82435 2.83613 2.84760 2.88943 2.89577 Alpha virt. eigenvalues -- 2.91879 2.95417 2.97106 2.98442 2.99261 Alpha virt. eigenvalues -- 3.02945 3.03671 3.05837 3.06896 3.07963 Alpha virt. eigenvalues -- 3.13501 3.16338 3.17799 3.18560 3.20401 Alpha virt. eigenvalues -- 3.21000 3.22958 3.24072 3.24503 3.27706 Alpha virt. eigenvalues -- 3.30456 3.31166 3.32058 3.32844 3.33643 Alpha virt. eigenvalues -- 3.35472 3.36460 3.38627 3.39776 3.40890 Alpha virt. eigenvalues -- 3.41742 3.43607 3.46664 3.47052 3.48362 Alpha virt. eigenvalues -- 3.49105 3.49941 3.51197 3.51993 3.54193 Alpha virt. eigenvalues -- 3.54695 3.56323 3.57310 3.58378 3.59695 Alpha virt. eigenvalues -- 3.61055 3.61161 3.62318 3.65384 3.65687 Alpha virt. eigenvalues -- 3.66993 3.67842 3.70086 3.70402 3.72107 Alpha virt. eigenvalues -- 3.73069 3.74720 3.75982 3.77534 3.78504 Alpha virt. eigenvalues -- 3.79221 3.80119 3.82570 3.83596 3.84584 Alpha virt. eigenvalues -- 3.86923 3.89299 3.90776 3.91366 3.92794 Alpha virt. eigenvalues -- 3.94617 3.95500 3.96396 3.98954 3.99632 Alpha virt. eigenvalues -- 4.02782 4.03088 4.03946 4.04385 4.05276 Alpha virt. eigenvalues -- 4.06255 4.06565 4.07396 4.10688 4.12094 Alpha virt. eigenvalues -- 4.12730 4.14237 4.15794 4.16585 4.17604 Alpha virt. eigenvalues -- 4.18569 4.19670 4.21744 4.22430 4.23255 Alpha virt. eigenvalues -- 4.24550 4.27663 4.29421 4.31685 4.34301 Alpha virt. eigenvalues -- 4.35720 4.36182 4.38627 4.40231 4.41243 Alpha virt. eigenvalues -- 4.42053 4.44691 4.45313 4.46635 4.48898 Alpha virt. eigenvalues -- 4.49654 4.51910 4.53129 4.54650 4.56452 Alpha virt. eigenvalues -- 4.57440 4.57930 4.58702 4.61007 4.62568 Alpha virt. eigenvalues -- 4.63404 4.65790 4.66935 4.68396 4.69405 Alpha virt. eigenvalues -- 4.70213 4.73044 4.75707 4.78204 4.78812 Alpha virt. eigenvalues -- 4.80494 4.83981 4.84338 4.86128 4.86460 Alpha virt. eigenvalues -- 4.88644 4.90449 4.92319 4.93282 4.95042 Alpha virt. eigenvalues -- 4.96861 4.98620 4.98952 5.00747 5.01826 Alpha virt. eigenvalues -- 5.03814 5.05071 5.07000 5.07948 5.08853 Alpha virt. eigenvalues -- 5.11109 5.14013 5.14351 5.16554 5.18071 Alpha virt. eigenvalues -- 5.18533 5.19391 5.21245 5.23825 5.24416 Alpha virt. eigenvalues -- 5.26041 5.27379 5.28623 5.32005 5.36029 Alpha virt. eigenvalues -- 5.37456 5.38652 5.41381 5.42817 5.44402 Alpha virt. eigenvalues -- 5.46968 5.49344 5.51183 5.53391 5.54066 Alpha virt. eigenvalues -- 5.59041 5.61556 5.63023 5.66459 5.67509 Alpha virt. eigenvalues -- 5.73215 5.75255 5.82079 5.82720 5.84096 Alpha virt. eigenvalues -- 5.88807 5.91165 5.92234 5.93470 5.96015 Alpha virt. eigenvalues -- 5.97577 5.97821 6.00207 6.04524 6.09287 Alpha virt. eigenvalues -- 6.14828 6.23893 6.24843 6.28287 6.30918 Alpha virt. eigenvalues -- 6.34367 6.36828 6.40345 6.43744 6.43967 Alpha virt. eigenvalues -- 6.47834 6.49792 6.50606 6.53816 6.54415 Alpha virt. eigenvalues -- 6.56102 6.57923 6.60929 6.63092 6.64449 Alpha virt. eigenvalues -- 6.66760 6.67094 6.70598 6.71651 6.77975 Alpha virt. eigenvalues -- 6.79659 6.79698 6.84716 6.88346 6.92538 Alpha virt. eigenvalues -- 6.94977 6.96422 6.97775 7.00481 7.01492 Alpha virt. eigenvalues -- 7.04028 7.06506 7.09100 7.11243 7.13606 Alpha virt. eigenvalues -- 7.20193 7.21737 7.26118 7.31250 7.40318 Alpha virt. eigenvalues -- 7.40821 7.41737 7.47236 7.60023 7.72112 Alpha virt. eigenvalues -- 7.78475 7.82659 7.91719 8.19374 8.34911 Alpha virt. eigenvalues -- 8.36688 13.50285 14.86760 15.36433 15.40019 Alpha virt. eigenvalues -- 17.18344 17.39548 17.63470 17.89428 18.75653 Beta occ. eigenvalues -- -19.37260 -19.31968 -19.31796 -19.30748 -10.36629 Beta occ. eigenvalues -- -10.36276 -10.31357 -10.29465 -10.29278 -1.27334 Beta occ. eigenvalues -- -1.22331 -1.02489 -0.97134 -0.88237 -0.85616 Beta occ. eigenvalues -- -0.79253 -0.72912 -0.68401 -0.63849 -0.60779 Beta occ. eigenvalues -- -0.59722 -0.57071 -0.54860 -0.54044 -0.53312 Beta occ. eigenvalues -- -0.50239 -0.49531 -0.48480 -0.47443 -0.46385 Beta occ. eigenvalues -- -0.45014 -0.44204 -0.43022 -0.39004 -0.36700 Beta occ. eigenvalues -- -0.36023 Beta virt. eigenvalues -- -0.04614 0.02585 0.03363 0.03711 0.04269 Beta virt. eigenvalues -- 0.05345 0.05570 0.05849 0.06051 0.06736 Beta virt. eigenvalues -- 0.07927 0.08327 0.09109 0.10558 0.10779 Beta virt. eigenvalues -- 0.11182 0.11351 0.11812 0.12158 0.12360 Beta virt. eigenvalues -- 0.12743 0.13350 0.13820 0.14241 0.14748 Beta virt. eigenvalues -- 0.14837 0.15376 0.15403 0.16383 0.16768 Beta virt. eigenvalues -- 0.17878 0.18131 0.19103 0.19805 0.20078 Beta virt. eigenvalues -- 0.20895 0.21147 0.22069 0.22372 0.22574 Beta virt. eigenvalues -- 0.23135 0.23480 0.23720 0.24337 0.25159 Beta virt. eigenvalues -- 0.25244 0.25826 0.25939 0.26951 0.27422 Beta virt. eigenvalues -- 0.27798 0.28179 0.28699 0.29022 0.29619 Beta virt. eigenvalues -- 0.30190 0.30938 0.31194 0.31834 0.32568 Beta virt. eigenvalues -- 0.32611 0.33034 0.33863 0.34556 0.35073 Beta virt. eigenvalues -- 0.35821 0.36104 0.36679 0.37582 0.37980 Beta virt. eigenvalues -- 0.38186 0.38233 0.38827 0.39455 0.39519 Beta virt. eigenvalues -- 0.39781 0.40375 0.40628 0.41270 0.41867 Beta virt. eigenvalues -- 0.42172 0.43059 0.43272 0.43691 0.44217 Beta virt. eigenvalues -- 0.44728 0.45196 0.45457 0.45773 0.46048 Beta virt. eigenvalues -- 0.46866 0.47117 0.47654 0.49023 0.49201 Beta virt. eigenvalues -- 0.49631 0.50391 0.50784 0.51277 0.52034 Beta virt. eigenvalues -- 0.52441 0.52990 0.53490 0.54216 0.54797 Beta virt. eigenvalues -- 0.55495 0.55592 0.56150 0.56903 0.57040 Beta virt. eigenvalues -- 0.57402 0.58298 0.59265 0.60293 0.60593 Beta virt. eigenvalues -- 0.60991 0.61419 0.62889 0.63308 0.63987 Beta virt. eigenvalues -- 0.64198 0.65300 0.66826 0.67374 0.68093 Beta virt. eigenvalues -- 0.69219 0.69512 0.70825 0.71632 0.72119 Beta virt. eigenvalues -- 0.73308 0.73840 0.74955 0.75519 0.76102 Beta virt. eigenvalues -- 0.77028 0.77434 0.78087 0.78758 0.79643 Beta virt. eigenvalues -- 0.80501 0.80838 0.81310 0.81744 0.82145 Beta virt. eigenvalues -- 0.83075 0.83469 0.83976 0.85185 0.85506 Beta virt. eigenvalues -- 0.86079 0.86769 0.87043 0.87972 0.88138 Beta virt. eigenvalues -- 0.89098 0.90095 0.90470 0.91249 0.91511 Beta virt. eigenvalues -- 0.92742 0.92807 0.93172 0.93217 0.93597 Beta virt. eigenvalues -- 0.94297 0.95229 0.96713 0.96742 0.97515 Beta virt. eigenvalues -- 0.98761 0.98919 0.99604 0.99913 1.00450 Beta virt. eigenvalues -- 1.01244 1.01607 1.02261 1.02553 1.03782 Beta virt. eigenvalues -- 1.04440 1.04580 1.06043 1.06644 1.06807 Beta virt. eigenvalues -- 1.07962 1.08442 1.08941 1.09739 1.09935 Beta virt. eigenvalues -- 1.10759 1.11117 1.12234 1.12973 1.13781 Beta virt. eigenvalues -- 1.15064 1.15632 1.16462 1.16901 1.17633 Beta virt. eigenvalues -- 1.18264 1.18974 1.19559 1.19814 1.20965 Beta virt. eigenvalues -- 1.21409 1.22899 1.23146 1.24206 1.24559 Beta virt. eigenvalues -- 1.24916 1.26248 1.27327 1.27859 1.28174 Beta virt. eigenvalues -- 1.29855 1.30084 1.31893 1.32334 1.32577 Beta virt. eigenvalues -- 1.33083 1.33879 1.34907 1.36514 1.36901 Beta virt. eigenvalues -- 1.37849 1.39138 1.40104 1.40946 1.41614 Beta virt. eigenvalues -- 1.42773 1.43386 1.43917 1.44902 1.45385 Beta virt. eigenvalues -- 1.46821 1.47675 1.49109 1.49270 1.49745 Beta virt. eigenvalues -- 1.49896 1.50976 1.51370 1.52083 1.52803 Beta virt. eigenvalues -- 1.53896 1.54236 1.54940 1.56058 1.56512 Beta virt. eigenvalues -- 1.57019 1.57454 1.58349 1.59433 1.59923 Beta virt. eigenvalues -- 1.60530 1.61755 1.62257 1.62826 1.63598 Beta virt. eigenvalues -- 1.63685 1.65081 1.65302 1.66369 1.67913 Beta virt. eigenvalues -- 1.68180 1.69481 1.69690 1.70358 1.70829 Beta virt. eigenvalues -- 1.72267 1.72892 1.73444 1.74281 1.74835 Beta virt. eigenvalues -- 1.75785 1.76610 1.77986 1.78817 1.80081 Beta virt. eigenvalues -- 1.80287 1.82314 1.82961 1.83778 1.84164 Beta virt. eigenvalues -- 1.84510 1.85546 1.86606 1.87327 1.87732 Beta virt. eigenvalues -- 1.88598 1.89734 1.90899 1.91151 1.92653 Beta virt. eigenvalues -- 1.93729 1.95883 1.96620 1.97184 1.98014 Beta virt. eigenvalues -- 2.00296 2.00516 2.01025 2.02244 2.03941 Beta virt. eigenvalues -- 2.04700 2.05847 2.06289 2.08142 2.10081 Beta virt. eigenvalues -- 2.10569 2.11654 2.12822 2.13732 2.14465 Beta virt. eigenvalues -- 2.14580 2.16304 2.17272 2.17958 2.18428 Beta virt. eigenvalues -- 2.18837 2.20044 2.21107 2.21671 2.22572 Beta virt. eigenvalues -- 2.23886 2.25180 2.26699 2.27435 2.28756 Beta virt. eigenvalues -- 2.29790 2.31091 2.31749 2.33300 2.34271 Beta virt. eigenvalues -- 2.36476 2.36581 2.37014 2.38971 2.40801 Beta virt. eigenvalues -- 2.42802 2.43955 2.44286 2.47466 2.48322 Beta virt. eigenvalues -- 2.49406 2.51072 2.52142 2.52573 2.55278 Beta virt. eigenvalues -- 2.55857 2.57557 2.61035 2.61910 2.62802 Beta virt. eigenvalues -- 2.64896 2.66067 2.69830 2.70878 2.72883 Beta virt. eigenvalues -- 2.74161 2.76053 2.77964 2.79516 2.80384 Beta virt. eigenvalues -- 2.81296 2.82623 2.83982 2.85005 2.89120 Beta virt. eigenvalues -- 2.89695 2.92202 2.95701 2.97279 2.98647 Beta virt. eigenvalues -- 2.99427 3.03197 3.03964 3.05938 3.07006 Beta virt. eigenvalues -- 3.08164 3.13666 3.16747 3.17952 3.18738 Beta virt. eigenvalues -- 3.20707 3.21303 3.23116 3.24098 3.24650 Beta virt. eigenvalues -- 3.27950 3.30523 3.31262 3.32474 3.32931 Beta virt. eigenvalues -- 3.33734 3.35622 3.37353 3.38906 3.39902 Beta virt. eigenvalues -- 3.41032 3.41963 3.43715 3.46705 3.47129 Beta virt. eigenvalues -- 3.48410 3.49209 3.50016 3.51313 3.52049 Beta virt. eigenvalues -- 3.54318 3.54752 3.56372 3.57348 3.58484 Beta virt. eigenvalues -- 3.59749 3.61139 3.61236 3.62375 3.65411 Beta virt. eigenvalues -- 3.65708 3.67054 3.67932 3.70137 3.70466 Beta virt. eigenvalues -- 3.72153 3.73108 3.74742 3.76022 3.77569 Beta virt. eigenvalues -- 3.78542 3.79283 3.80160 3.82650 3.83618 Beta virt. eigenvalues -- 3.84672 3.86967 3.89347 3.90830 3.91436 Beta virt. eigenvalues -- 3.92850 3.94704 3.95549 3.96477 3.99047 Beta virt. eigenvalues -- 3.99682 4.02846 4.03164 4.04002 4.04451 Beta virt. eigenvalues -- 4.05380 4.06376 4.06717 4.07492 4.10804 Beta virt. eigenvalues -- 4.12188 4.12776 4.14445 4.15825 4.16694 Beta virt. eigenvalues -- 4.17725 4.18644 4.19946 4.21785 4.22529 Beta virt. eigenvalues -- 4.23440 4.24603 4.27811 4.29482 4.31818 Beta virt. eigenvalues -- 4.34436 4.35787 4.36297 4.38714 4.40641 Beta virt. eigenvalues -- 4.42009 4.42675 4.44901 4.45359 4.46738 Beta virt. eigenvalues -- 4.48936 4.49719 4.52023 4.54053 4.55319 Beta virt. eigenvalues -- 4.56729 4.57608 4.58117 4.59052 4.61064 Beta virt. eigenvalues -- 4.62616 4.64157 4.65942 4.67136 4.68893 Beta virt. eigenvalues -- 4.69780 4.70528 4.73171 4.76046 4.78414 Beta virt. eigenvalues -- 4.79052 4.80639 4.84173 4.84623 4.86273 Beta virt. eigenvalues -- 4.86648 4.88715 4.90772 4.92482 4.93353 Beta virt. eigenvalues -- 4.95159 4.97087 4.98690 4.99071 5.00922 Beta virt. eigenvalues -- 5.01913 5.03885 5.05147 5.07074 5.08094 Beta virt. eigenvalues -- 5.08904 5.11222 5.14057 5.14407 5.16608 Beta virt. eigenvalues -- 5.18134 5.18596 5.19514 5.21457 5.23989 Beta virt. eigenvalues -- 5.24476 5.26087 5.27441 5.28657 5.32095 Beta virt. eigenvalues -- 5.36081 5.37504 5.38680 5.41470 5.42895 Beta virt. eigenvalues -- 5.44450 5.46998 5.49403 5.51276 5.53426 Beta virt. eigenvalues -- 5.54107 5.59086 5.61610 5.63073 5.66499 Beta virt. eigenvalues -- 5.67576 5.73514 5.75372 5.82258 5.83661 Beta virt. eigenvalues -- 5.84210 5.89107 5.91187 5.93051 5.93786 Beta virt. eigenvalues -- 5.96073 5.98204 5.98874 6.00882 6.04770 Beta virt. eigenvalues -- 6.09641 6.14983 6.25410 6.26139 6.30662 Beta virt. eigenvalues -- 6.31157 6.35466 6.39368 6.42541 6.44327 Beta virt. eigenvalues -- 6.46265 6.47995 6.49910 6.51606 6.54456 Beta virt. eigenvalues -- 6.55149 6.56742 6.58150 6.61032 6.63807 Beta virt. eigenvalues -- 6.64831 6.68072 6.68162 6.71119 6.73400 Beta virt. eigenvalues -- 6.78962 6.80297 6.84148 6.88347 6.89748 Beta virt. eigenvalues -- 6.92826 6.96302 6.97803 6.98291 7.01303 Beta virt. eigenvalues -- 7.02972 7.05830 7.07054 7.10125 7.13000 Beta virt. eigenvalues -- 7.15816 7.21591 7.22877 7.27322 7.32944 Beta virt. eigenvalues -- 7.41085 7.42008 7.42355 7.49604 7.60074 Beta virt. eigenvalues -- 7.72216 7.78572 7.83612 7.92908 8.19394 Beta virt. eigenvalues -- 8.35574 8.37016 13.53143 14.86804 15.37046 Beta virt. eigenvalues -- 15.40765 17.18351 17.39587 17.63468 17.89431 Beta virt. eigenvalues -- 18.75658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380368 0.322040 -0.007450 -0.015640 0.028303 -0.007137 2 C 0.322040 6.130781 0.373164 0.486350 -0.210502 -0.100132 3 H -0.007450 0.373164 0.377567 0.011125 0.034977 -0.000349 4 H -0.015640 0.486350 0.011125 0.417337 -0.044835 -0.028244 5 C 0.028303 -0.210502 0.034977 -0.044835 5.992102 0.406123 6 H -0.007137 -0.100132 -0.000349 -0.028244 0.406123 0.513209 7 C -0.010053 0.035618 -0.069207 -0.015887 -0.260271 -0.043813 8 H 0.006423 0.019911 -0.003655 -0.002621 -0.149390 -0.029005 9 C 0.009476 -0.058812 -0.006870 -0.004573 -0.041442 -0.017763 10 H -0.009442 -0.015807 -0.011740 -0.001178 -0.069985 -0.004843 11 H 0.004747 -0.004106 -0.000906 -0.000493 0.000833 -0.007174 12 C -0.001370 -0.003957 0.002155 -0.000433 0.000724 0.002643 13 H -0.000287 0.000836 0.000239 0.000200 0.010033 0.000356 14 H 0.000079 0.000767 0.000316 -0.000105 0.003333 0.000644 15 H -0.000524 -0.000225 0.000042 0.000040 0.001594 0.000002 16 O -0.006402 0.034582 0.006916 0.021736 -0.150685 -0.035111 17 O 0.001348 -0.016151 -0.003988 -0.004357 -0.031779 0.004540 18 H 0.000215 0.000875 0.000254 -0.000970 -0.000975 0.007242 19 O -0.002230 0.011263 0.016257 0.005607 0.111647 0.012134 20 O 0.001786 -0.007351 0.006025 -0.000973 0.009731 -0.000688 7 8 9 10 11 12 1 H -0.010053 0.006423 0.009476 -0.009442 0.004747 -0.001370 2 C 0.035618 0.019911 -0.058812 -0.015807 -0.004106 -0.003957 3 H -0.069207 -0.003655 -0.006870 -0.011740 -0.000906 0.002155 4 H -0.015887 -0.002621 -0.004573 -0.001178 -0.000493 -0.000433 5 C -0.260271 -0.149390 -0.041442 -0.069985 0.000833 0.000724 6 H -0.043813 -0.029005 -0.017763 -0.004843 -0.007174 0.002643 7 C 5.794727 0.360195 -0.242210 -0.066480 -0.044838 0.053588 8 H 0.360195 0.606588 -0.105638 -0.008159 0.019594 -0.000276 9 C -0.242210 -0.105638 6.235093 0.500652 0.388106 -0.057780 10 H -0.066480 -0.008159 0.500652 0.545838 -0.029017 -0.053692 11 H -0.044838 0.019594 0.388106 -0.029017 0.393518 -0.027886 12 C 0.053588 -0.000276 -0.057780 -0.053692 -0.027886 5.933680 13 H 0.000912 -0.011062 0.001200 -0.004643 -0.006277 0.385206 14 H -0.004176 0.000414 0.000325 -0.006177 0.000115 0.377747 15 H -0.017907 -0.007725 -0.040912 -0.004872 -0.009739 0.439028 16 O 0.013344 0.025596 0.001557 0.007157 0.000841 -0.002345 17 O 0.026255 -0.038681 -0.008934 0.000238 -0.001652 0.002437 18 H 0.018404 -0.013002 -0.003916 -0.000376 -0.000651 0.000149 19 O -0.184988 -0.070854 0.066309 0.020782 0.006876 -0.016585 20 O -0.120263 0.034369 -0.006824 -0.004696 -0.000633 0.003281 13 14 15 16 17 18 1 H -0.000287 0.000079 -0.000524 -0.006402 0.001348 0.000215 2 C 0.000836 0.000767 -0.000225 0.034582 -0.016151 0.000875 3 H 0.000239 0.000316 0.000042 0.006916 -0.003988 0.000254 4 H 0.000200 -0.000105 0.000040 0.021736 -0.004357 -0.000970 5 C 0.010033 0.003333 0.001594 -0.150685 -0.031779 -0.000975 6 H 0.000356 0.000644 0.000002 -0.035111 0.004540 0.007242 7 C 0.000912 -0.004176 -0.017907 0.013344 0.026255 0.018404 8 H -0.011062 0.000414 -0.007725 0.025596 -0.038681 -0.013002 9 C 0.001200 0.000325 -0.040912 0.001557 -0.008934 -0.003916 10 H -0.004643 -0.006177 -0.004872 0.007157 0.000238 -0.000376 11 H -0.006277 0.000115 -0.009739 0.000841 -0.001652 -0.000651 12 C 0.385206 0.377747 0.439028 -0.002345 0.002437 0.000149 13 H 0.357748 0.010727 0.002888 -0.000498 0.001101 -0.000155 14 H 0.010727 0.351212 -0.012551 -0.000285 0.000341 0.000112 15 H 0.002888 -0.012551 0.390394 -0.000323 0.000293 0.000165 16 O -0.000498 -0.000285 -0.000323 8.729894 -0.185725 0.029463 17 O 0.001101 0.000341 0.000293 -0.185725 8.501803 0.181013 18 H -0.000155 0.000112 0.000165 0.029463 0.181013 0.509791 19 O -0.003534 -0.009918 0.000718 -0.017057 0.000962 -0.008512 20 O -0.002576 0.003163 -0.000873 -0.008985 -0.003168 0.000740 19 20 1 H -0.002230 0.001786 2 C 0.011263 -0.007351 3 H 0.016257 0.006025 4 H 0.005607 -0.000973 5 C 0.111647 0.009731 6 H 0.012134 -0.000688 7 C -0.184988 -0.120263 8 H -0.070854 0.034369 9 C 0.066309 -0.006824 10 H 0.020782 -0.004696 11 H 0.006876 -0.000633 12 C -0.016585 0.003281 13 H -0.003534 -0.002576 14 H -0.009918 0.003163 15 H 0.000718 -0.000873 16 O -0.017057 -0.008985 17 O 0.000962 -0.003168 18 H -0.008512 0.000740 19 O 8.583325 -0.227913 20 O -0.227913 8.707443 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000076 -0.001683 0.000114 -0.000636 -0.003325 0.001188 2 C -0.001683 0.002711 -0.002764 -0.000238 -0.009215 -0.000256 3 H 0.000114 -0.002764 -0.001125 -0.002463 -0.003318 0.000890 4 H -0.000636 -0.000238 -0.002463 0.003700 -0.006597 -0.001167 5 C -0.003325 -0.009215 -0.003318 -0.006597 -0.004572 0.012713 6 H 0.001188 -0.000256 0.000890 -0.001167 0.012713 0.002879 7 C 0.003962 -0.000387 0.007842 0.004794 0.038397 -0.005808 8 H 0.000002 0.003650 0.000483 0.000748 -0.016133 -0.005329 9 C 0.000610 0.003844 0.000818 0.001045 0.009491 0.001308 10 H 0.000629 0.003077 0.001323 0.000332 0.007216 -0.000908 11 H -0.000620 0.000584 -0.000191 0.000276 -0.001488 -0.001293 12 C 0.000045 -0.000317 -0.000044 0.000030 -0.001924 0.000195 13 H -0.000048 -0.000105 -0.000042 0.000008 -0.000246 0.000140 14 H -0.000013 -0.000088 -0.000019 -0.000031 -0.000047 0.000022 15 H -0.000012 0.000161 -0.000027 0.000050 0.000463 0.000184 16 O 0.000276 0.000121 0.001110 -0.000334 0.000662 -0.000894 17 O 0.000010 -0.000150 -0.000084 0.000116 -0.001357 -0.000428 18 H -0.000035 -0.000165 -0.000066 -0.000043 0.002575 0.000374 19 O -0.000850 0.004067 -0.004485 0.001212 -0.034413 -0.001686 20 O 0.000046 -0.002938 0.000486 -0.000905 0.009811 0.001351 7 8 9 10 11 12 1 H 0.003962 0.000002 0.000610 0.000629 -0.000620 0.000045 2 C -0.000387 0.003650 0.003844 0.003077 0.000584 -0.000317 3 H 0.007842 0.000483 0.000818 0.001323 -0.000191 -0.000044 4 H 0.004794 0.000748 0.001045 0.000332 0.000276 0.000030 5 C 0.038397 -0.016133 0.009491 0.007216 -0.001488 -0.001924 6 H -0.005808 -0.005329 0.001308 -0.000908 -0.001293 0.000195 7 C -0.044317 0.000087 -0.021305 0.013303 0.005552 -0.009633 8 H 0.000087 0.060231 -0.024041 0.001359 0.004600 -0.001324 9 C -0.021305 -0.024041 0.027531 -0.019447 -0.010222 0.012166 10 H 0.013303 0.001359 -0.019447 -0.010836 0.005059 0.001609 11 H 0.005552 0.004600 -0.010222 0.005059 0.004443 -0.002458 12 C -0.009633 -0.001324 0.012166 0.001609 -0.002458 0.002310 13 H -0.004042 -0.003603 0.004541 0.000955 -0.000576 -0.000845 14 H 0.002328 0.001438 -0.001494 0.001654 0.000392 -0.000031 15 H -0.012737 -0.002969 0.007321 -0.002530 -0.003184 -0.001165 16 O -0.002298 0.000225 -0.000612 -0.000501 -0.000051 0.000118 17 O 0.001276 0.000346 0.000153 0.000103 -0.000001 0.000009 18 H -0.001048 -0.001759 0.000101 0.000094 -0.000048 -0.000041 19 O 0.024621 -0.019189 0.019537 -0.004445 -0.000178 -0.000044 20 O -0.007487 0.009014 -0.005971 0.000171 -0.000145 0.000539 13 14 15 16 17 18 1 H -0.000048 -0.000013 -0.000012 0.000276 0.000010 -0.000035 2 C -0.000105 -0.000088 0.000161 0.000121 -0.000150 -0.000165 3 H -0.000042 -0.000019 -0.000027 0.001110 -0.000084 -0.000066 4 H 0.000008 -0.000031 0.000050 -0.000334 0.000116 -0.000043 5 C -0.000246 -0.000047 0.000463 0.000662 -0.001357 0.002575 6 H 0.000140 0.000022 0.000184 -0.000894 -0.000428 0.000374 7 C -0.004042 0.002328 -0.012737 -0.002298 0.001276 -0.001048 8 H -0.003603 0.001438 -0.002969 0.000225 0.000346 -0.001759 9 C 0.004541 -0.001494 0.007321 -0.000612 0.000153 0.000101 10 H 0.000955 0.001654 -0.002530 -0.000501 0.000103 0.000094 11 H -0.000576 0.000392 -0.003184 -0.000051 -0.000001 -0.000048 12 C -0.000845 -0.000031 -0.001165 0.000118 0.000009 -0.000041 13 H 0.000514 -0.001085 0.001899 0.000014 -0.000020 -0.000003 14 H -0.001085 0.002211 -0.003880 0.000010 0.000003 0.000010 15 H 0.001899 -0.003880 0.014583 0.000002 -0.000005 -0.000013 16 O 0.000014 0.000010 0.000002 0.008172 0.000153 -0.000425 17 O -0.000020 0.000003 -0.000005 0.000153 -0.001059 -0.000253 18 H -0.000003 0.000010 -0.000013 -0.000425 -0.000253 0.000738 19 O 0.003236 -0.000929 0.003146 0.003789 0.000102 -0.000740 20 O -0.000388 0.000615 -0.000583 -0.002735 -0.000388 0.000225 19 20 1 H -0.000850 0.000046 2 C 0.004067 -0.002938 3 H -0.004485 0.000486 4 H 0.001212 -0.000905 5 C -0.034413 0.009811 6 H -0.001686 0.001351 7 C 0.024621 -0.007487 8 H -0.019189 0.009014 9 C 0.019537 -0.005971 10 H -0.004445 0.000171 11 H -0.000178 -0.000145 12 C -0.000044 0.000539 13 H 0.003236 -0.000388 14 H -0.000929 0.000615 15 H 0.003146 -0.000583 16 O 0.003789 -0.002735 17 O 0.000102 -0.000388 18 H -0.000740 0.000225 19 O 0.442943 -0.147243 20 O -0.147243 0.847015 Mulliken charges and spin densities: 1 2 1 H 0.305750 -0.000417 2 C -0.999146 -0.000091 3 H 0.275128 -0.001562 4 H 0.177913 -0.000103 5 C 0.360462 -0.001308 6 H 0.327366 0.003474 7 C 0.777050 -0.006900 8 H 0.366976 0.007838 9 C -0.607044 0.005375 10 H 0.216441 -0.001781 11 H 0.318741 0.000452 12 C -1.036313 -0.000805 13 H 0.257587 0.000303 14 H 0.283917 0.001064 15 H 0.260486 0.000708 16 O -0.463670 0.006805 17 O -0.425897 -0.001473 18 H 0.280136 -0.000522 19 O -0.294289 0.288451 20 O -0.381595 0.700491 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.240355 -0.002172 5 C 0.687828 0.002166 7 C 1.144027 0.000938 9 C -0.071862 0.004046 12 C -0.234323 0.001269 16 O -0.463670 0.006805 17 O -0.145761 -0.001995 19 O -0.294289 0.288451 20 O -0.381595 0.700491 Electronic spatial extent (au): = 1341.3522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8987 Y= 2.0043 Z= -0.9445 Tot= 3.6485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3384 YY= -52.2088 ZZ= -57.0895 XY= 0.3469 XZ= -2.7346 YZ= 2.2298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4595 YY= 3.6701 ZZ= -1.2106 XY= 0.3469 XZ= -2.7346 YZ= 2.2298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2639 YYY= -9.2376 ZZZ= 2.4430 XYY= -10.2274 XXY= -2.4567 XXZ= 6.2483 XZZ= -0.6690 YZZ= 1.0232 YYZ= -4.6482 XYZ= 0.3074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -995.9750 YYYY= -475.8041 ZZZZ= -250.1227 XXXY= 11.1055 XXXZ= -5.0304 YYYX= 14.3138 YYYZ= 6.1252 ZZZX= 2.4126 ZZZY= -3.3100 XXYY= -225.8441 XXZZ= -211.8141 YYZZ= -124.3339 XXYZ= -5.5956 YYXZ= 6.1919 ZZXY= -2.1943 N-N= 5.081341349929D+02 E-N=-2.182790964584D+03 KE= 4.946864413158D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05746 0.02050 0.01917 2 C(13) -0.00004 -0.04451 -0.01588 -0.01485 3 H(1) -0.00002 -0.08851 -0.03158 -0.02953 4 H(1) -0.00001 -0.02800 -0.00999 -0.00934 5 C(13) 0.00930 10.45434 3.73037 3.48719 6 H(1) 0.00128 5.71605 2.03963 1.90667 7 C(13) -0.00966 -10.86221 -3.87591 -3.62324 8 H(1) 0.00202 9.04155 3.22625 3.01594 9 C(13) 0.00132 1.48523 0.52997 0.49542 10 H(1) -0.00017 -0.75973 -0.27109 -0.25342 11 H(1) -0.00025 -1.10158 -0.39307 -0.36745 12 C(13) -0.00023 -0.25920 -0.09249 -0.08646 13 H(1) 0.00011 0.46976 0.16762 0.15669 14 H(1) 0.00006 0.25097 0.08955 0.08371 15 H(1) -0.00002 -0.09033 -0.03223 -0.03013 16 O(17) 0.00089 -0.53978 -0.19261 -0.18005 17 O(17) 0.00008 -0.04981 -0.01777 -0.01662 18 H(1) 0.00020 0.89755 0.32027 0.29939 19 O(17) 0.04140 -25.09574 -8.95478 -8.37104 20 O(17) 0.03981 -24.13516 -8.61203 -8.05062 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002161 0.004264 -0.002104 2 Atom -0.002756 0.005834 -0.003078 3 Atom -0.003339 0.007024 -0.003685 4 Atom -0.000901 0.002624 -0.001724 5 Atom 0.005007 0.005700 -0.010707 6 Atom -0.002930 0.001022 0.001908 7 Atom -0.004060 0.001141 0.002918 8 Atom -0.008452 -0.006740 0.015191 9 Atom 0.000359 0.003168 -0.003527 10 Atom 0.000179 0.003994 -0.004173 11 Atom -0.000979 0.001095 -0.000116 12 Atom 0.002960 -0.002717 -0.000243 13 Atom 0.001469 -0.002127 0.000658 14 Atom 0.008116 -0.004152 -0.003964 15 Atom 0.001885 -0.000891 -0.000994 16 Atom -0.001277 0.004488 -0.003211 17 Atom 0.000538 -0.005662 0.005124 18 Atom 0.002710 -0.010048 0.007339 19 Atom 0.637312 -0.088540 -0.548772 20 Atom 1.258790 -0.166017 -1.092773 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000009 0.000136 -0.000468 2 Atom -0.002585 0.000241 -0.001194 3 Atom -0.003703 -0.001041 0.003295 4 Atom -0.002023 0.000085 -0.000240 5 Atom -0.018823 0.009699 -0.011398 6 Atom -0.001219 0.000525 -0.004262 7 Atom 0.001440 -0.001098 -0.014023 8 Atom 0.002415 -0.003907 -0.008586 9 Atom 0.008056 -0.003575 -0.004637 10 Atom 0.005969 -0.001073 -0.001265 11 Atom 0.002135 -0.001673 -0.002854 12 Atom 0.002645 -0.003479 -0.001829 13 Atom 0.000877 -0.003493 -0.000587 14 Atom 0.001239 -0.003191 -0.000364 15 Atom 0.001499 -0.001386 -0.000625 16 Atom -0.026368 0.023581 -0.023653 17 Atom 0.001329 0.001487 -0.001766 18 Atom -0.000208 0.014676 0.000047 19 Atom -1.057760 -0.589195 0.378009 20 Atom -1.945654 -1.042997 0.735949 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.219 -0.435 -0.407 0.7369 -0.0472 -0.6744 1 H(1) Bbb -0.0020 -1.075 -0.383 -0.358 0.6760 0.0557 0.7348 Bcc 0.0043 2.294 0.818 0.765 -0.0029 0.9973 -0.0729 Baa -0.0035 -0.470 -0.168 -0.157 0.9082 0.2901 0.3019 2 C(13) Bbb -0.0032 -0.430 -0.153 -0.143 -0.3245 0.0321 0.9454 Bcc 0.0067 0.899 0.321 0.300 -0.2645 0.9565 -0.1232 Baa -0.0046 -2.464 -0.879 -0.822 -0.0662 -0.2912 0.9544 3 H(1) Bbb -0.0045 -2.414 -0.861 -0.805 0.9534 0.2638 0.1466 Bcc 0.0091 4.878 1.741 1.627 -0.2945 0.9196 0.2601 Baa -0.0018 -0.975 -0.348 -0.325 0.8804 0.4128 0.2335 4 H(1) Bbb -0.0017 -0.923 -0.329 -0.308 -0.2321 -0.0542 0.9712 Bcc 0.0036 1.898 0.677 0.633 -0.4136 0.9092 -0.0481 Baa -0.0165 -2.220 -0.792 -0.741 -0.0089 0.4500 0.8930 5 C(13) Bbb -0.0132 -1.765 -0.630 -0.589 0.7590 0.5844 -0.2869 Bcc 0.0297 3.985 1.422 1.329 -0.6510 0.6753 -0.3467 Baa -0.0035 -1.880 -0.671 -0.627 0.7814 0.5254 0.3367 6 H(1) Bbb -0.0024 -1.276 -0.455 -0.426 0.6092 -0.5248 -0.5946 Bcc 0.0059 3.156 1.126 1.053 0.1357 -0.6697 0.7301 Baa -0.0120 -1.615 -0.576 -0.539 -0.0380 0.7302 0.6821 7 C(13) Bbb -0.0042 -0.564 -0.201 -0.188 0.9954 -0.0322 0.0900 Bcc 0.0162 2.179 0.778 0.727 -0.0877 -0.6824 0.7257 Baa -0.0105 -5.588 -1.994 -1.864 -0.6047 0.7784 0.1683 8 H(1) Bbb -0.0084 -4.490 -1.602 -1.498 0.7798 0.5357 0.3239 Bcc 0.0189 10.078 3.596 3.362 -0.1620 -0.3272 0.9310 Baa -0.0065 -0.870 -0.311 -0.290 -0.6708 0.6902 0.2714 9 C(13) Bbb -0.0056 -0.757 -0.270 -0.253 0.4371 0.0722 0.8965 Bcc 0.0121 1.627 0.581 0.543 0.5992 0.7200 -0.3501 Baa -0.0044 -2.370 -0.846 -0.791 0.4033 -0.1500 0.9027 10 H(1) Bbb -0.0041 -2.201 -0.785 -0.734 0.7030 -0.5807 -0.4106 Bcc 0.0086 4.571 1.631 1.525 0.5858 0.8001 -0.1288 Baa -0.0024 -1.301 -0.464 -0.434 -0.2119 0.6884 0.6937 11 H(1) Bbb -0.0023 -1.208 -0.431 -0.403 0.8772 -0.1789 0.4456 Bcc 0.0047 2.509 0.895 0.837 0.4308 0.7029 -0.5660 Baa -0.0039 -0.519 -0.185 -0.173 -0.2394 0.9396 0.2444 12 C(13) Bbb -0.0025 -0.331 -0.118 -0.110 0.5628 -0.0708 0.8235 Bcc 0.0063 0.849 0.303 0.283 0.7911 0.3347 -0.5119 Baa -0.0025 -1.353 -0.483 -0.451 0.6307 -0.4929 0.5993 13 H(1) Bbb -0.0022 -1.176 -0.419 -0.392 0.2327 0.8569 0.4599 Bcc 0.0047 2.529 0.902 0.844 0.7403 0.1506 -0.6552 Baa -0.0048 -2.540 -0.906 -0.847 0.2287 0.1130 0.9669 14 H(1) Bbb -0.0043 -2.279 -0.813 -0.760 -0.1212 0.9888 -0.0869 Bcc 0.0090 4.820 1.720 1.608 0.9659 0.0974 -0.2399 Baa -0.0016 -0.838 -0.299 -0.279 0.0248 0.6473 0.7618 15 H(1) Bbb -0.0015 -0.819 -0.292 -0.273 -0.5121 0.6627 -0.5464 Bcc 0.0031 1.656 0.591 0.552 0.8586 0.3766 -0.3479 Baa -0.0262 1.894 0.676 0.632 0.7954 0.2626 -0.5463 16 O(17) Bbb -0.0231 1.675 0.598 0.559 0.1978 0.7395 0.6435 Bcc 0.0493 -3.569 -1.274 -1.190 -0.5729 0.6198 -0.5363 Baa -0.0063 0.456 0.163 0.152 -0.2248 0.9581 0.1773 17 O(17) Bbb 0.0006 -0.042 -0.015 -0.014 0.9431 0.2597 -0.2076 Bcc 0.0057 -0.414 -0.148 -0.138 0.2450 -0.1206 0.9620 Baa -0.0102 -5.420 -1.934 -1.808 0.3830 0.8652 -0.3235 18 H(1) Bbb -0.0097 -5.188 -1.851 -1.731 0.6567 -0.5013 -0.5634 Bcc 0.0199 10.608 3.785 3.538 0.6497 -0.0033 0.7602 Baa -0.8572 62.025 22.132 20.689 0.6293 0.6917 0.3544 19 O(17) Bbb -0.7611 55.074 19.652 18.371 0.0177 -0.4686 0.8832 Bcc 1.6183 -117.099 -41.784 -39.060 0.7770 -0.5495 -0.3071 Baa -1.5264 110.452 39.412 36.843 0.5304 0.8357 -0.1426 20 O(17) Bbb -1.4886 107.714 38.435 35.929 0.3260 -0.0458 0.9443 Bcc 3.0150 -218.165 -77.847 -72.772 0.7826 -0.5473 -0.2968 --------------------------------------------------------------------------------- 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 -0.002538923 -0.002862254 0.000021497 2 6 0.000612703 -0.000703301 -0.000984392 3 1 0.000091565 0.000759702 -0.003620537 4 1 0.003353863 -0.002267050 0.000003636 5 6 -0.003337120 -0.002959929 0.001224797 6 1 0.000465309 -0.001150714 0.003103789 7 6 -0.000568610 -0.002039350 0.004929249 8 1 0.000107126 0.002183670 0.001815311 9 6 -0.000838812 -0.000521778 -0.000520600 10 1 -0.000882856 -0.002093326 -0.002921701 11 1 -0.000235612 -0.002787711 0.002952079 12 6 -0.000579623 0.000403495 0.000050811 13 1 -0.000182178 0.002192183 0.003512919 14 1 -0.000810684 0.002760936 -0.002702241 15 1 -0.003797266 -0.001944049 0.000240539 16 8 0.006030898 -0.007204802 -0.012023251 17 8 0.004741620 0.003479464 0.017390948 18 1 -0.002643166 0.009215623 -0.005743777 19 8 -0.011639826 -0.011913021 -0.006544320 20 8 0.012651590 0.017452213 -0.000184755 ------------------------------------------------------------------- Cartesian Forces: Max 0.017452213 RMS 0.005289426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021533766 RMS 0.003902717 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00321 0.00405 0.00406 0.00608 Eigenvalues --- 0.00776 0.01308 0.03469 0.03887 0.03989 Eigenvalues --- 0.04744 0.04755 0.04814 0.05448 0.05528 Eigenvalues --- 0.05559 0.05754 0.07707 0.07717 0.08448 Eigenvalues --- 0.12283 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17026 0.17038 Eigenvalues --- 0.19525 0.19746 0.21921 0.25000 0.25000 Eigenvalues --- 0.28228 0.29093 0.29672 0.29685 0.33624 Eigenvalues --- 0.33859 0.34021 0.34021 0.34169 0.34207 Eigenvalues --- 0.34299 0.34325 0.34352 0.34473 0.35834 Eigenvalues --- 0.37993 0.41131 0.51392 0.60679 RFO step: Lambda=-3.78975533D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04272347 RMS(Int)= 0.00205215 Iteration 2 RMS(Cart)= 0.00187224 RMS(Int)= 0.00001547 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00001542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06829 -0.00377 0.00000 -0.01087 -0.01087 2.05742 R2 2.06785 -0.00362 0.00000 -0.01044 -0.01044 2.05741 R3 2.06740 -0.00402 0.00000 -0.01158 -0.01158 2.05582 R4 2.88621 -0.00689 0.00000 -0.02293 -0.02293 2.86329 R5 2.07969 -0.00330 0.00000 -0.00971 -0.00971 2.06998 R6 2.91642 -0.00760 0.00000 -0.02658 -0.02658 2.88983 R7 2.70044 -0.00977 0.00000 -0.02353 -0.02353 2.67691 R8 2.06539 -0.00282 0.00000 -0.00809 -0.00809 2.05729 R9 2.88597 -0.00740 0.00000 -0.02461 -0.02461 2.86136 R10 2.77641 -0.00862 0.00000 -0.02381 -0.02381 2.75261 R11 2.07294 -0.00367 0.00000 -0.01066 -0.01066 2.06228 R12 2.07568 -0.00404 0.00000 -0.01180 -0.01180 2.06388 R13 2.89810 -0.00643 0.00000 -0.02180 -0.02180 2.87630 R14 2.07295 -0.00411 0.00000 -0.01194 -0.01194 2.06101 R15 2.06983 -0.00391 0.00000 -0.01130 -0.01130 2.05853 R16 2.07046 -0.00426 0.00000 -0.01233 -0.01233 2.05813 R17 2.74376 -0.01731 0.00000 -0.04511 -0.04511 2.69865 R18 1.85187 -0.01114 0.00000 -0.02152 -0.02152 1.83035 R19 2.50407 -0.02153 0.00000 -0.03527 -0.03527 2.46880 A1 1.89986 0.00063 0.00000 0.00230 0.00227 1.90213 A2 1.88811 0.00058 0.00000 0.00437 0.00437 1.89248 A3 1.93020 -0.00069 0.00000 -0.00466 -0.00467 1.92553 A4 1.89414 0.00067 0.00000 0.00487 0.00487 1.89901 A5 1.93986 -0.00085 0.00000 -0.00562 -0.00564 1.93422 A6 1.91058 -0.00027 0.00000 -0.00079 -0.00079 1.90979 A7 1.92850 0.00035 0.00000 0.00119 0.00116 1.92966 A8 2.01028 -0.00211 0.00000 -0.01308 -0.01309 1.99720 A9 1.81722 0.00125 0.00000 0.00534 0.00530 1.82253 A10 1.85628 0.00066 0.00000 0.00201 0.00199 1.85827 A11 1.89675 -0.00012 0.00000 0.00678 0.00676 1.90351 A12 1.95366 0.00002 0.00000 -0.00124 -0.00123 1.95243 A13 1.90076 0.00061 0.00000 0.00527 0.00527 1.90603 A14 1.99957 -0.00216 0.00000 -0.01448 -0.01450 1.98507 A15 1.91686 0.00089 0.00000 0.00175 0.00166 1.91852 A16 1.93433 0.00076 0.00000 0.00478 0.00480 1.93913 A17 1.84698 -0.00009 0.00000 0.00750 0.00749 1.85447 A18 1.85895 0.00014 0.00000 -0.00330 -0.00334 1.85561 A19 1.90408 0.00006 0.00000 -0.00305 -0.00305 1.90103 A20 1.87913 0.00012 0.00000 -0.00086 -0.00085 1.87829 A21 1.97766 -0.00123 0.00000 -0.00656 -0.00656 1.97110 A22 1.85972 -0.00009 0.00000 0.00294 0.00292 1.86264 A23 1.92132 0.00054 0.00000 0.00273 0.00270 1.92403 A24 1.91778 0.00064 0.00000 0.00527 0.00526 1.92304 A25 1.94070 -0.00061 0.00000 -0.00399 -0.00400 1.93670 A26 1.94204 -0.00059 0.00000 -0.00403 -0.00404 1.93801 A27 1.93061 -0.00018 0.00000 -0.00042 -0.00042 1.93019 A28 1.88455 0.00051 0.00000 0.00188 0.00187 1.88641 A29 1.88117 0.00050 0.00000 0.00382 0.00382 1.88499 A30 1.88239 0.00046 0.00000 0.00325 0.00325 1.88564 A31 1.90678 -0.00343 0.00000 -0.01352 -0.01352 1.89326 A32 1.73754 -0.00074 0.00000 -0.00449 -0.00449 1.73306 A33 1.96570 -0.00242 0.00000 -0.00954 -0.00954 1.95616 D1 -0.97864 0.00023 0.00000 0.00379 0.00379 -0.97485 D2 1.12496 -0.00012 0.00000 -0.00196 -0.00195 1.12301 D3 -3.01231 -0.00047 0.00000 -0.00757 -0.00757 -3.01988 D4 -3.09098 0.00047 0.00000 0.00782 0.00781 -3.08317 D5 -0.98737 0.00012 0.00000 0.00207 0.00207 -0.98531 D6 1.15854 -0.00023 0.00000 -0.00354 -0.00355 1.15498 D7 1.10005 0.00036 0.00000 0.00582 0.00582 1.10587 D8 -3.07953 0.00000 0.00000 0.00007 0.00007 -3.07946 D9 -0.93362 -0.00035 0.00000 -0.00554 -0.00555 -0.93917 D10 3.12288 0.00047 0.00000 0.00509 0.00511 3.12799 D11 -0.98321 0.00037 0.00000 0.00496 0.00496 -0.97825 D12 1.10771 -0.00026 0.00000 -0.00782 -0.00782 1.09990 D13 -1.01765 0.00004 0.00000 -0.00040 -0.00039 -1.01804 D14 1.15944 -0.00006 0.00000 -0.00053 -0.00053 1.15891 D15 -3.03282 -0.00069 0.00000 -0.01331 -0.01331 -3.04613 D16 1.05149 0.00032 0.00000 0.00837 0.00836 1.05985 D17 -3.05460 0.00022 0.00000 0.00824 0.00822 -3.04638 D18 -0.96368 -0.00041 0.00000 -0.00455 -0.00456 -0.96824 D19 3.07709 0.00079 0.00000 -0.00081 -0.00079 3.07630 D20 1.02140 -0.00021 0.00000 -0.00806 -0.00808 1.01332 D21 -1.02358 -0.00096 0.00000 -0.01404 -0.01405 -1.03763 D22 1.20919 0.00004 0.00000 -0.00421 -0.00419 1.20500 D23 -0.80244 0.00004 0.00000 -0.00563 -0.00560 -0.80805 D24 -2.92697 -0.00006 0.00000 -0.00748 -0.00745 -2.93442 D25 -2.91474 -0.00018 0.00000 -0.00436 -0.00437 -2.91910 D26 1.35681 -0.00018 0.00000 -0.00578 -0.00578 1.35103 D27 -0.76771 -0.00028 0.00000 -0.00763 -0.00763 -0.77534 D28 -0.91373 0.00017 0.00000 0.00507 0.00504 -0.90869 D29 -2.92536 0.00018 0.00000 0.00365 0.00363 -2.92174 D30 1.23330 0.00007 0.00000 0.00180 0.00178 1.23507 D31 1.42744 0.00124 0.00000 0.02691 0.02693 1.45437 D32 -0.62157 0.00012 0.00000 0.01567 0.01566 -0.60591 D33 -2.68107 -0.00078 0.00000 0.00811 0.00810 -2.67297 D34 1.05181 -0.00003 0.00000 0.00178 0.00178 1.05359 D35 -1.04973 0.00015 0.00000 0.00483 0.00483 -1.04490 D36 3.14142 0.00008 0.00000 0.00368 0.00368 -3.13809 D37 -3.09390 -0.00041 0.00000 -0.00480 -0.00480 -3.09870 D38 1.08775 -0.00023 0.00000 -0.00174 -0.00175 1.08600 D39 -1.00428 -0.00030 0.00000 -0.00289 -0.00290 -1.00718 D40 -1.05094 0.00018 0.00000 0.00354 0.00355 -1.04739 D41 3.13071 0.00036 0.00000 0.00659 0.00660 3.13731 D42 1.03868 0.00030 0.00000 0.00544 0.00545 1.04413 D43 1.73514 -0.00141 0.00000 -0.14325 -0.14325 1.59189 Item Value Threshold Converged? Maximum Force 0.021534 0.000450 NO RMS Force 0.003903 0.000300 NO Maximum Displacement 0.257786 0.001800 NO RMS Displacement 0.042663 0.001200 NO Predicted change in Energy=-1.956280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.034336 2.645782 0.619413 2 6 0 -0.798058 1.956869 0.753119 3 1 0 -0.742480 1.523541 1.750355 4 1 0 -1.726139 2.517696 0.665682 5 6 0 -0.761320 0.874998 -0.307065 6 1 0 -0.757606 1.318036 -1.308849 7 6 0 0.460832 -0.041252 -0.233650 8 1 0 0.394274 -0.790841 -1.020349 9 6 0 1.781070 0.697610 -0.294895 10 1 0 1.909663 1.269337 0.625733 11 1 0 1.716484 1.422970 -1.108829 12 6 0 2.969664 -0.228515 -0.509928 13 1 0 2.874101 -0.774386 -1.449284 14 1 0 3.049822 -0.955759 0.297116 15 1 0 3.897519 0.340756 -0.544335 16 8 0 -1.969471 0.158825 -0.122374 17 8 0 -2.065912 -0.836524 -1.141857 18 1 0 -1.638938 -1.573980 -0.681430 19 8 0 0.458645 -0.771621 1.026623 20 8 0 -0.293940 -1.838250 0.974763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088741 0.000000 3 H 1.772539 1.088734 0.000000 4 H 1.765735 1.087892 1.769872 0.000000 5 C 2.151071 1.515185 2.157299 2.139059 0.000000 6 H 2.471493 2.159041 3.066136 2.505198 1.095384 7 C 2.851274 2.559493 2.798715 3.484229 1.529234 8 H 3.824754 3.480912 3.784887 4.276128 2.149230 9 C 2.771716 3.055481 3.351643 4.066440 2.548600 10 H 2.326261 2.796548 2.891929 3.844354 2.856530 11 H 2.704018 3.174086 3.772472 4.024795 2.661318 12 C 4.260650 4.535077 4.685999 5.565456 3.896041 13 H 4.903195 5.078886 5.347692 6.039296 4.152278 14 H 4.708304 4.847424 4.758191 5.916971 4.271008 15 H 4.646680 5.132607 5.309818 6.150508 4.695370 16 O 3.278786 2.317684 2.622035 2.498903 1.416560 17 O 4.431655 3.605750 3.960589 3.825367 2.308277 18 H 4.722121 3.902807 4.038793 4.308611 2.628280 19 O 3.467636 3.016416 2.689657 3.965245 2.445075 20 O 4.510053 3.834865 3.479134 4.595759 3.036979 6 7 8 9 10 6 H 0.000000 7 C 2.118562 0.000000 8 H 2.420211 1.088673 0.000000 9 C 2.803196 1.514166 2.159855 0.000000 10 H 3.295346 2.134313 3.041434 1.091313 0.000000 11 H 2.484380 2.118147 2.580122 1.092156 1.752035 12 C 4.113713 2.530936 2.685028 1.522072 2.157982 13 H 4.193715 2.799843 2.516704 2.166588 3.068002 14 H 4.716543 2.796589 2.968981 2.166527 2.521707 15 H 4.817650 3.471783 3.712120 2.160769 2.486542 16 O 2.054290 2.441062 2.701020 3.792968 4.103727 17 O 2.526198 2.800309 2.463608 4.227314 4.833655 18 H 3.087743 2.637953 2.205022 4.123831 4.731352 19 O 3.361601 1.456617 2.048074 2.377785 2.536075 20 O 3.923265 2.293283 2.356093 3.514013 3.825544 11 12 13 14 15 11 H 0.000000 12 C 2.157902 0.000000 13 H 2.506862 1.090641 0.000000 14 H 3.068032 1.089325 1.764564 0.000000 15 H 2.499351 1.089114 1.763480 1.762833 0.000000 16 O 4.019629 4.969435 5.108009 5.158641 5.884957 17 O 4.406010 5.111363 4.949960 5.315599 6.107826 18 H 4.519208 4.804050 4.647200 4.829515 5.859810 19 O 3.310369 2.993522 3.458981 2.698201 3.940958 20 O 4.361045 3.930225 4.128474 3.524024 4.962264 16 17 18 19 20 16 O 0.000000 17 O 1.428064 0.000000 18 H 1.850516 0.968577 0.000000 19 O 2.842828 3.328649 2.821538 0.000000 20 O 2.828325 2.936566 2.149844 1.306435 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 0.027298 2.637771 0.639322 2 6 0 -0.802363 1.944844 0.769208 3 1 0 -0.742768 1.503212 1.762561 4 1 0 -1.732600 2.503158 0.688883 5 6 0 -0.764552 0.872201 -0.300274 6 1 0 -0.764900 1.323788 -1.298240 7 6 0 0.460949 -0.040375 -0.237742 8 1 0 0.395005 -0.783446 -1.030651 9 6 0 1.778460 0.703582 -0.295960 10 1 0 1.907394 1.267870 0.629199 11 1 0 1.709309 1.435636 -1.103499 12 6 0 2.969711 -0.216523 -0.521865 13 1 0 2.873670 -0.754682 -1.465611 14 1 0 3.054424 -0.950349 0.278731 15 1 0 3.895498 0.356252 -0.553716 16 8 0 -1.969744 0.150269 -0.118701 17 8 0 -2.065307 -0.836667 -1.146412 18 1 0 -1.634619 -1.576536 -0.693372 19 8 0 0.464473 -0.781484 1.016243 20 8 0 -0.284540 -1.850249 0.957143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1112193 1.2067289 1.0000552 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.7062327146 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.6938335287 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003952 -0.002300 -0.001532 Ang= -0.55 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) = -497.865702473 A.U. after 16 cycles NFock= 16 Conv=0.89D-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 -0.000510013 0.000273938 0.000361891 2 6 0.000837677 0.001197695 -0.000104148 3 1 -0.000017865 0.000152241 0.000109952 4 1 0.000103541 0.000055714 0.000202201 5 6 -0.003243146 0.000590056 0.002118230 6 1 -0.000012613 -0.000050285 -0.000271956 7 6 0.001773808 0.000684718 0.003465926 8 1 0.001063494 -0.000044310 -0.000011291 9 6 0.000722122 0.000178479 -0.001432941 10 1 0.000031724 -0.000149196 -0.000160339 11 1 0.000251019 0.000193924 0.000141402 12 6 0.000518993 0.000464955 -0.000084433 13 1 0.000118749 -0.000052045 0.000007536 14 1 0.000110766 -0.000072039 -0.000038973 15 1 0.000180534 -0.000366357 0.000000888 16 8 0.001212790 -0.001446368 -0.005729289 17 8 0.000598656 0.001924211 0.004976719 18 1 -0.002350615 -0.002733537 -0.001095031 19 8 -0.003748378 -0.003911198 -0.003090691 20 8 0.002358757 0.003109404 0.000634346 ------------------------------------------------------------------- Cartesian Forces: Max 0.005729289 RMS 0.001694665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009362306 RMS 0.001425098 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= -1.52D-03 DEPred=-1.96D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 5.0454D-01 5.4009D-01 Trust test= 7.78D-01 RLast= 1.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00321 0.00405 0.00406 0.00763 Eigenvalues --- 0.00837 0.01320 0.03507 0.03976 0.04063 Eigenvalues --- 0.04788 0.04818 0.04951 0.05491 0.05543 Eigenvalues --- 0.05620 0.05776 0.07599 0.07608 0.08389 Eigenvalues --- 0.12232 0.15554 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16148 0.16848 0.16852 Eigenvalues --- 0.19419 0.19664 0.21926 0.23185 0.25079 Eigenvalues --- 0.28482 0.29240 0.29678 0.31269 0.33645 Eigenvalues --- 0.33892 0.34013 0.34079 0.34187 0.34244 Eigenvalues --- 0.34298 0.34340 0.34456 0.34909 0.35213 Eigenvalues --- 0.37008 0.42013 0.51155 0.56813 RFO step: Lambda=-2.18491008D-03 EMin= 2.29625094D-03 Quartic linear search produced a step of -0.17343. Iteration 1 RMS(Cart)= 0.06974726 RMS(Int)= 0.01722226 Iteration 2 RMS(Cart)= 0.02916340 RMS(Int)= 0.00244942 Iteration 3 RMS(Cart)= 0.00224486 RMS(Int)= 0.00001463 Iteration 4 RMS(Cart)= 0.00000765 RMS(Int)= 0.00001385 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05742 -0.00026 0.00188 -0.00965 -0.00776 2.04966 R2 2.05741 0.00004 0.00181 -0.00856 -0.00675 2.05066 R3 2.05582 -0.00007 0.00201 -0.00978 -0.00777 2.04804 R4 2.86329 0.00158 0.00398 -0.01452 -0.01055 2.85274 R5 2.06998 0.00023 0.00168 -0.00747 -0.00579 2.06419 R6 2.88983 0.00265 0.00461 -0.01414 -0.00953 2.88030 R7 2.67691 0.00136 0.00408 -0.01672 -0.01264 2.66427 R8 2.05729 -0.00003 0.00140 -0.00677 -0.00537 2.05193 R9 2.86136 0.00185 0.00427 -0.01517 -0.01090 2.85045 R10 2.75261 -0.00172 0.00413 -0.02376 -0.01963 2.73297 R11 2.06228 -0.00021 0.00185 -0.00935 -0.00750 2.05478 R12 2.06388 0.00001 0.00205 -0.00976 -0.00771 2.05616 R13 2.87630 0.00076 0.00378 -0.01589 -0.01211 2.86419 R14 2.06101 0.00001 0.00207 -0.00988 -0.00781 2.05321 R15 2.05853 0.00003 0.00196 -0.00930 -0.00734 2.05119 R16 2.05813 -0.00004 0.00214 -0.01031 -0.00817 2.04996 R17 2.69865 -0.00209 0.00782 -0.04201 -0.03418 2.66447 R18 1.83035 0.00053 0.00373 -0.01697 -0.01324 1.81711 R19 2.46880 -0.00392 0.00612 -0.03467 -0.02855 2.44025 A1 1.90213 -0.00034 -0.00039 0.00098 0.00059 1.90272 A2 1.89248 -0.00046 -0.00076 0.00111 0.00035 1.89283 A3 1.92553 0.00080 0.00081 0.00070 0.00151 1.92704 A4 1.89901 -0.00021 -0.00084 0.00211 0.00126 1.90027 A5 1.93422 0.00009 0.00098 -0.00413 -0.00315 1.93107 A6 1.90979 0.00010 0.00014 -0.00063 -0.00049 1.90930 A7 1.92966 0.00016 -0.00020 -0.00371 -0.00397 1.92569 A8 1.99720 -0.00009 0.00227 -0.00946 -0.00724 1.98995 A9 1.82253 -0.00082 -0.00092 0.00467 0.00378 1.82631 A10 1.85827 -0.00064 -0.00035 -0.00523 -0.00563 1.85264 A11 1.90351 -0.00029 -0.00117 0.00243 0.00128 1.90479 A12 1.95243 0.00170 0.00021 0.01191 0.01214 1.96457 A13 1.90603 0.00035 -0.00091 0.00348 0.00254 1.90857 A14 1.98507 0.00053 0.00251 -0.00602 -0.00353 1.98154 A15 1.91852 -0.00065 -0.00029 0.00335 0.00308 1.92160 A16 1.93913 -0.00102 -0.00083 -0.00607 -0.00690 1.93223 A17 1.85447 -0.00048 -0.00130 -0.00220 -0.00348 1.85099 A18 1.85561 0.00119 0.00058 0.00784 0.00844 1.86405 A19 1.90103 -0.00024 0.00053 -0.00394 -0.00341 1.89761 A20 1.87829 0.00008 0.00015 0.00164 0.00178 1.88007 A21 1.97110 0.00057 0.00114 -0.00282 -0.00168 1.96942 A22 1.86264 0.00003 -0.00051 0.00107 0.00057 1.86321 A23 1.92403 -0.00017 -0.00047 0.00071 0.00024 1.92427 A24 1.92304 -0.00029 -0.00091 0.00351 0.00260 1.92564 A25 1.93670 0.00006 0.00069 -0.00304 -0.00235 1.93435 A26 1.93801 0.00006 0.00070 -0.00324 -0.00254 1.93546 A27 1.93019 0.00053 0.00007 0.00266 0.00273 1.93292 A28 1.88641 -0.00012 -0.00032 0.00046 0.00013 1.88655 A29 1.88499 -0.00027 -0.00066 0.00212 0.00146 1.88645 A30 1.88564 -0.00030 -0.00056 0.00125 0.00068 1.88633 A31 1.89326 0.00936 0.00235 0.02019 0.02254 1.91579 A32 1.73306 0.00512 0.00078 0.02298 0.02376 1.75681 A33 1.95616 0.00123 0.00165 -0.00377 -0.00212 1.95404 D1 -0.97485 0.00014 -0.00066 0.01354 0.01287 -0.96198 D2 1.12301 -0.00064 0.00034 -0.00264 -0.00230 1.12072 D3 -3.01988 0.00085 0.00131 0.00989 0.01120 -3.00868 D4 -3.08317 -0.00002 -0.00135 0.01456 0.01320 -3.06997 D5 -0.98531 -0.00080 -0.00036 -0.00162 -0.00196 -0.98727 D6 1.15498 0.00069 0.00062 0.01092 0.01153 1.16652 D7 1.10587 0.00012 -0.00101 0.01494 0.01392 1.11979 D8 -3.07946 -0.00066 -0.00001 -0.00124 -0.00124 -3.08070 D9 -0.93917 0.00083 0.00096 0.01129 0.01225 -0.92691 D10 3.12799 0.00044 -0.00089 0.07062 0.06972 -3.08548 D11 -0.97825 -0.00023 -0.00086 0.06097 0.06009 -0.91817 D12 1.09990 0.00118 0.00136 0.06937 0.07070 1.17060 D13 -1.01804 0.00011 0.00007 0.05605 0.05614 -0.96190 D14 1.15891 -0.00056 0.00009 0.04640 0.04651 1.20541 D15 -3.04613 0.00086 0.00231 0.05480 0.05713 -2.98901 D16 1.05985 0.00032 -0.00145 0.06243 0.06099 1.12084 D17 -3.04638 -0.00035 -0.00143 0.05278 0.05135 -2.99503 D18 -0.96824 0.00107 0.00079 0.06118 0.06197 -0.90627 D19 3.07630 0.00030 0.00014 0.02408 0.02418 3.10048 D20 1.01332 0.00069 0.00140 0.02475 0.02617 1.03949 D21 -1.03763 0.00064 0.00244 0.02253 0.02499 -1.01264 D22 1.20500 0.00012 0.00073 0.00914 0.00986 1.21486 D23 -0.80805 0.00017 0.00097 0.00904 0.01000 -0.79805 D24 -2.93442 0.00012 0.00129 0.00528 0.00656 -2.92786 D25 -2.91910 0.00020 0.00076 0.00444 0.00521 -2.91390 D26 1.35103 0.00024 0.00100 0.00433 0.00535 1.35638 D27 -0.77534 0.00019 0.00132 0.00058 0.00191 -0.77343 D28 -0.90869 -0.00021 -0.00087 0.00319 0.00231 -0.90638 D29 -2.92174 -0.00017 -0.00063 0.00309 0.00246 -2.91928 D30 1.23507 -0.00022 -0.00031 -0.00067 -0.00098 1.23410 D31 1.45437 -0.00042 -0.00467 0.01461 0.00991 1.46428 D32 -0.60591 -0.00023 -0.00272 0.00998 0.00727 -0.59864 D33 -2.67297 0.00060 -0.00140 0.01420 0.01281 -2.66016 D34 1.05359 0.00008 -0.00031 0.00501 0.00470 1.05829 D35 -1.04490 0.00015 -0.00084 0.00863 0.00779 -1.03711 D36 -3.13809 0.00014 -0.00064 0.00743 0.00679 -3.13129 D37 -3.09870 0.00004 0.00083 -0.00153 -0.00070 -3.09940 D38 1.08600 0.00011 0.00030 0.00208 0.00238 1.08839 D39 -1.00718 0.00010 0.00050 0.00088 0.00139 -1.00579 D40 -1.04739 -0.00021 -0.00062 0.00234 0.00173 -1.04566 D41 3.13731 -0.00013 -0.00114 0.00596 0.00481 -3.14106 D42 1.04413 -0.00015 -0.00094 0.00476 0.00381 1.04794 D43 1.59189 0.00446 0.02484 0.33440 0.35924 1.95113 Item Value Threshold Converged? Maximum Force 0.009362 0.000450 NO RMS Force 0.001425 0.000300 NO Maximum Displacement 0.643348 0.001800 NO RMS Displacement 0.090851 0.001200 NO Predicted change in Energy=-1.397716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.063508 2.641091 0.559215 2 6 0 -0.762644 1.956200 0.716781 3 1 0 -0.688653 1.536539 1.714772 4 1 0 -1.689310 2.512698 0.638213 5 6 0 -0.745203 0.862136 -0.323232 6 1 0 -0.746628 1.292675 -1.327123 7 6 0 0.479511 -0.042353 -0.251623 8 1 0 0.443233 -0.762138 -1.063796 9 6 0 1.786230 0.711022 -0.264552 10 1 0 1.890166 1.245796 0.676472 11 1 0 1.726857 1.463626 -1.048113 12 6 0 2.983143 -0.191001 -0.490374 13 1 0 2.909427 -0.698170 -1.448419 14 1 0 3.050833 -0.946114 0.286420 15 1 0 3.903662 0.382898 -0.483097 16 8 0 -1.949963 0.158461 -0.120409 17 8 0 -2.070925 -0.866672 -1.080878 18 1 0 -1.979383 -1.644613 -0.523157 19 8 0 0.455144 -0.816154 0.969937 20 8 0 -0.266458 -1.880634 0.852919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084634 0.000000 3 H 1.766662 1.085162 0.000000 4 H 1.759289 1.083777 1.764421 0.000000 5 C 2.144157 1.509605 2.147436 2.130744 0.000000 6 H 2.456180 2.148969 3.052206 2.497930 1.092320 7 C 2.833971 2.544596 2.779248 3.467547 1.524189 8 H 3.789502 3.466115 3.779619 4.262526 2.144547 9 C 2.715056 3.001706 3.274790 4.017512 2.536619 10 H 2.301581 2.746579 2.795157 3.797256 2.844604 11 H 2.595507 3.091131 3.670632 3.951512 2.645435 12 C 4.200791 4.483147 4.618349 5.515026 3.877834 13 H 4.824988 5.021740 5.286386 5.984320 4.130002 14 H 4.676170 4.811574 4.710362 5.878443 4.248686 15 H 4.575220 5.068471 5.220238 6.088902 4.676236 16 O 3.267936 2.311381 2.618758 2.487143 1.409873 17 O 4.421551 3.593297 3.937228 3.810649 2.306587 18 H 4.869517 3.997969 4.098053 4.326218 2.801243 19 O 3.503515 3.038592 2.719966 3.973661 2.435114 20 O 4.543252 3.871180 3.549382 4.622984 3.022469 6 7 8 9 10 6 H 0.000000 7 C 2.107704 0.000000 8 H 2.389010 1.085832 0.000000 9 C 2.807624 1.508395 2.147704 0.000000 10 H 3.311990 2.123826 3.025549 1.087342 0.000000 11 H 2.495035 2.111455 2.569429 1.088074 1.745942 12 C 4.100321 2.519379 2.665737 1.515665 2.149538 13 H 4.164722 2.786917 2.496826 2.156138 3.055005 14 H 4.694295 2.778124 2.942194 2.156128 2.510729 15 H 4.813032 3.458213 3.690920 2.153822 2.478581 16 O 2.047099 2.441287 2.732190 3.779582 4.069878 17 O 2.545030 2.805689 2.516388 4.246546 4.820896 18 H 3.285377 2.947393 2.634410 4.449239 4.976644 19 O 3.341841 1.446227 2.034485 2.372345 2.529239 20 O 3.879824 2.270630 2.329912 3.489835 3.802200 11 12 13 14 15 11 H 0.000000 12 C 2.151073 0.000000 13 H 2.496413 1.086510 0.000000 14 H 3.056262 1.085443 1.758163 0.000000 15 H 2.495135 1.084790 1.757571 1.756629 0.000000 16 O 4.010373 4.959287 5.109901 5.137466 5.869143 17 O 4.455840 5.133111 4.996737 5.301718 6.133063 18 H 4.865485 5.171143 5.064812 5.142605 6.222750 19 O 3.299572 2.985649 3.447589 2.687319 3.929544 20 O 4.332586 3.901180 4.096416 3.492659 4.929343 16 17 18 19 20 16 O 0.000000 17 O 1.409975 0.000000 18 H 1.847741 0.961574 0.000000 19 O 2.814830 3.254139 2.973650 0.000000 20 O 2.817705 2.832629 2.209842 1.291325 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 0.123831 2.644148 0.572035 2 6 0 -0.718268 1.979922 0.733600 3 1 0 -0.648990 1.557179 1.730629 4 1 0 -1.631161 2.559533 0.661139 5 6 0 -0.734266 0.887186 -0.307831 6 1 0 -0.730764 1.318996 -1.311170 7 6 0 0.467829 -0.047753 -0.244498 8 1 0 0.408822 -0.765295 -1.057322 9 6 0 1.792893 0.672716 -0.264160 10 1 0 1.915656 1.203437 0.676891 11 1 0 1.747808 1.427640 -1.046441 12 6 0 2.965525 -0.258655 -0.498088 13 1 0 2.873563 -0.762512 -1.456303 14 1 0 3.018822 -1.016285 0.277374 15 1 0 3.900143 0.292027 -0.495502 16 8 0 -1.955054 0.213591 -0.098815 17 8 0 -2.107221 -0.806883 -1.059808 18 1 0 -2.031926 -1.587631 -0.503583 19 8 0 0.431223 -0.822370 0.976239 20 8 0 -0.317459 -1.868306 0.862150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1549678 1.2292294 0.9908643 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 516.0439131805 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 = 516.0315185636 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.002401 -0.002437 0.012532 Ang= -1.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863882215 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.001255067 0.001848517 -0.000104117 2 6 -0.000888971 0.001051198 0.000317568 3 1 0.000065192 -0.000525820 0.002665575 4 1 -0.002297706 0.001714746 0.000413930 5 6 -0.000175582 -0.000773651 -0.000767860 6 1 -0.000173927 0.001225952 -0.002634152 7 6 0.000938889 -0.000600868 -0.002149593 8 1 -0.001086111 -0.001719176 -0.001252034 9 6 0.000912680 0.000611684 -0.000031811 10 1 0.000820304 0.001492502 0.002029308 11 1 0.000219058 0.002078738 -0.001832067 12 6 0.000579884 0.000118249 -0.000176620 13 1 0.000239294 -0.001499781 -0.002393840 14 1 0.000552277 -0.002026860 0.001752193 15 1 0.002699596 0.001126153 -0.000023242 16 8 -0.002578945 0.004275545 0.006262149 17 8 -0.004808220 -0.000614177 -0.009164592 18 1 0.004224845 -0.002641837 0.000723631 19 8 0.003727461 0.005071596 0.001769122 20 8 -0.004225085 -0.010212711 0.004596453 ------------------------------------------------------------------- Cartesian Forces: Max 0.010212711 RMS 0.002791210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014580359 RMS 0.003044391 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.82D-03 DEPred=-1.40D-03 R=-1.30D+00 Trust test=-1.30D+00 RLast= 4.13D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74922. Iteration 1 RMS(Cart)= 0.05607097 RMS(Int)= 0.00870124 Iteration 2 RMS(Cart)= 0.01452098 RMS(Int)= 0.00058011 Iteration 3 RMS(Cart)= 0.00057071 RMS(Int)= 0.00000263 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04966 0.00214 0.00582 0.00000 0.00582 2.05548 R2 2.05066 0.00266 0.00506 0.00000 0.00506 2.05572 R3 2.04804 0.00282 0.00582 0.00000 0.00582 2.05387 R4 2.85274 0.00525 0.00790 0.00000 0.00790 2.86064 R5 2.06419 0.00291 0.00434 0.00000 0.00434 2.06852 R6 2.88030 0.00773 0.00714 0.00000 0.00714 2.88744 R7 2.66427 0.00188 0.00947 0.00000 0.00947 2.67374 R8 2.05193 0.00211 0.00402 0.00000 0.00402 2.05595 R9 2.85045 0.00617 0.00817 0.00000 0.00817 2.85862 R10 2.73297 0.00813 0.01471 0.00000 0.01471 2.74768 R11 2.05478 0.00257 0.00562 0.00000 0.00562 2.06040 R12 2.05616 0.00274 0.00578 0.00000 0.00578 2.06194 R13 2.86419 0.00470 0.00907 0.00000 0.00907 2.87326 R14 2.05321 0.00279 0.00585 0.00000 0.00585 2.05905 R15 2.05119 0.00270 0.00550 0.00000 0.00550 2.05669 R16 2.04996 0.00289 0.00612 0.00000 0.00612 2.05608 R17 2.66447 0.00817 0.02561 0.00000 0.02561 2.69008 R18 1.81711 0.00296 0.00992 0.00000 0.00992 1.82703 R19 2.44025 0.01036 0.02139 0.00000 0.02139 2.46164 A1 1.90272 -0.00044 -0.00044 0.00000 -0.00044 1.90228 A2 1.89283 -0.00066 -0.00026 0.00000 -0.00026 1.89257 A3 1.92704 0.00055 -0.00113 0.00000 -0.00113 1.92590 A4 1.90027 -0.00070 -0.00095 0.00000 -0.00095 1.89932 A5 1.93107 0.00055 0.00236 0.00000 0.00236 1.93343 A6 1.90930 0.00065 0.00037 0.00000 0.00037 1.90966 A7 1.92569 -0.00061 0.00297 0.00000 0.00298 1.92867 A8 1.98995 0.00056 0.00543 0.00000 0.00544 1.99539 A9 1.82631 0.00078 -0.00283 0.00000 -0.00283 1.82347 A10 1.85264 0.00089 0.00422 0.00000 0.00423 1.85687 A11 1.90479 -0.00112 -0.00096 0.00000 -0.00096 1.90383 A12 1.96457 -0.00064 -0.00910 0.00000 -0.00910 1.95547 A13 1.90857 -0.00078 -0.00190 0.00000 -0.00190 1.90667 A14 1.98154 0.00106 0.00264 0.00000 0.00265 1.98419 A15 1.92160 0.00117 -0.00231 0.00000 -0.00231 1.91930 A16 1.93223 -0.00015 0.00517 0.00000 0.00517 1.93740 A17 1.85099 0.00124 0.00261 0.00000 0.00261 1.85359 A18 1.86405 -0.00252 -0.00632 0.00000 -0.00632 1.85772 A19 1.89761 0.00017 0.00256 0.00000 0.00256 1.90017 A20 1.88007 -0.00002 -0.00134 0.00000 -0.00134 1.87873 A21 1.96942 0.00075 0.00126 0.00000 0.00126 1.97068 A22 1.86321 -0.00002 -0.00043 0.00000 -0.00043 1.86278 A23 1.92427 -0.00048 -0.00018 0.00000 -0.00018 1.92409 A24 1.92564 -0.00043 -0.00194 0.00000 -0.00194 1.92369 A25 1.93435 0.00048 0.00176 0.00000 0.00176 1.93611 A26 1.93546 0.00042 0.00190 0.00000 0.00190 1.93737 A27 1.93292 0.00046 -0.00205 0.00000 -0.00205 1.93087 A28 1.88655 -0.00046 -0.00010 0.00000 -0.00010 1.88645 A29 1.88645 -0.00049 -0.00109 0.00000 -0.00109 1.88535 A30 1.88633 -0.00049 -0.00051 0.00000 -0.00051 1.88581 A31 1.91579 -0.00687 -0.01688 0.00000 -0.01688 1.89891 A32 1.75681 0.00096 -0.01780 0.00000 -0.01780 1.73901 A33 1.95404 0.01458 0.00159 0.00000 0.00159 1.95563 D1 -0.96198 -0.00058 -0.00964 0.00000 -0.00964 -0.97162 D2 1.12072 0.00051 0.00172 0.00000 0.00172 1.12244 D3 -3.00868 0.00060 -0.00839 0.00000 -0.00839 -3.01707 D4 -3.06997 -0.00075 -0.00989 0.00000 -0.00989 -3.07986 D5 -0.98727 0.00034 0.00147 0.00000 0.00147 -0.98580 D6 1.16652 0.00043 -0.00864 0.00000 -0.00864 1.15788 D7 1.11979 -0.00065 -0.01043 0.00000 -0.01043 1.10936 D8 -3.08070 0.00044 0.00093 0.00000 0.00093 -3.07977 D9 -0.92691 0.00053 -0.00918 0.00000 -0.00918 -0.93609 D10 -3.08548 -0.00076 -0.05224 0.00000 -0.05223 -3.13771 D11 -0.91817 -0.00079 -0.04502 0.00000 -0.04501 -0.96318 D12 1.17060 -0.00247 -0.05297 0.00000 -0.05297 1.11763 D13 -0.96190 -0.00055 -0.04206 0.00000 -0.04207 -1.00397 D14 1.20541 -0.00058 -0.03485 0.00000 -0.03485 1.17057 D15 -2.98901 -0.00226 -0.04280 0.00000 -0.04280 -3.03181 D16 1.12084 -0.00172 -0.04569 0.00000 -0.04569 1.07515 D17 -2.99503 -0.00175 -0.03847 0.00000 -0.03847 -3.03351 D18 -0.90627 -0.00343 -0.04643 0.00000 -0.04643 -0.95270 D19 3.10048 -0.00435 -0.01812 0.00000 -0.01811 3.08237 D20 1.03949 -0.00351 -0.01961 0.00000 -0.01961 1.01988 D21 -1.01264 -0.00350 -0.01872 0.00000 -0.01873 -1.03136 D22 1.21486 0.00032 -0.00738 0.00000 -0.00738 1.20747 D23 -0.79805 0.00026 -0.00749 0.00000 -0.00749 -0.80554 D24 -2.92786 0.00034 -0.00492 0.00000 -0.00492 -2.93277 D25 -2.91390 -0.00004 -0.00390 0.00000 -0.00390 -2.91780 D26 1.35638 -0.00009 -0.00401 0.00000 -0.00401 1.35237 D27 -0.77343 -0.00002 -0.00143 0.00000 -0.00144 -0.77486 D28 -0.90638 -0.00006 -0.00173 0.00000 -0.00173 -0.90811 D29 -2.91928 -0.00011 -0.00184 0.00000 -0.00184 -2.92112 D30 1.23410 -0.00004 0.00073 0.00000 0.00073 1.23483 D31 1.46428 0.00031 -0.00743 0.00000 -0.00742 1.45686 D32 -0.59864 -0.00009 -0.00545 0.00000 -0.00545 -0.60409 D33 -2.66016 0.00070 -0.00960 0.00000 -0.00960 -2.66976 D34 1.05829 -0.00006 -0.00352 0.00000 -0.00352 1.05476 D35 -1.03711 -0.00008 -0.00583 0.00000 -0.00583 -1.04295 D36 -3.13129 -0.00005 -0.00509 0.00000 -0.00509 -3.13638 D37 -3.09940 0.00034 0.00052 0.00000 0.00052 -3.09887 D38 1.08839 0.00032 -0.00179 0.00000 -0.00178 1.08660 D39 -1.00579 0.00035 -0.00104 0.00000 -0.00104 -1.00683 D40 -1.04566 -0.00024 -0.00129 0.00000 -0.00129 -1.04695 D41 -3.14106 -0.00026 -0.00360 0.00000 -0.00360 3.13852 D42 1.04794 -0.00023 -0.00286 0.00000 -0.00286 1.04508 D43 1.95113 -0.00721 -0.26915 0.00000 -0.26915 1.68198 Item Value Threshold Converged? Maximum Force 0.014580 0.000450 NO RMS Force 0.003044 0.000300 NO Maximum Displacement 0.486200 0.001800 NO RMS Displacement 0.067776 0.001200 NO Predicted change in Energy=-5.487203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.042193 2.645028 0.604852 2 6 0 -0.788877 1.957275 0.744258 3 1 0 -0.728845 1.526971 1.741568 4 1 0 -1.716456 2.517301 0.659216 5 6 0 -0.757280 0.872713 -0.311335 6 1 0 -0.754680 1.313006 -1.313492 7 6 0 0.465247 -0.040979 -0.238639 8 1 0 0.406109 -0.782904 -1.032181 9 6 0 1.782427 0.701299 -0.287394 10 1 0 1.904924 1.263467 0.638754 11 1 0 1.719536 1.433926 -1.093542 12 6 0 2.972844 -0.219118 -0.505469 13 1 0 2.882684 -0.754984 -1.449904 14 1 0 3.049482 -0.953775 0.293853 15 1 0 3.899124 0.351193 -0.529109 16 8 0 -1.964823 0.159947 -0.122400 17 8 0 -2.067726 -0.842785 -1.127571 18 1 0 -1.722097 -1.600429 -0.636390 19 8 0 0.457017 -0.782845 1.011847 20 8 0 -0.288258 -1.849013 0.943034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087711 0.000000 3 H 1.771065 1.087838 0.000000 4 H 1.764118 1.086860 1.768506 0.000000 5 C 2.149338 1.513786 2.154825 2.136973 0.000000 6 H 2.467657 2.156522 3.062652 2.503381 1.094616 7 C 2.846943 2.555764 2.793840 3.480053 1.527969 8 H 3.816153 3.477399 3.783824 4.272874 2.148060 9 C 2.757282 3.041938 3.332403 4.054148 2.545598 10 H 2.319402 2.783714 2.867467 3.832350 2.853540 11 H 2.676712 3.153337 3.747142 4.006482 2.657334 12 C 4.245569 4.522062 4.669100 5.552838 3.891478 13 H 4.883696 5.064687 5.332537 6.025639 4.146695 14 H 4.700201 4.838395 4.746128 5.907285 4.265413 15 H 4.628548 5.116474 5.287392 6.135053 4.690576 16 O 3.276070 2.316103 2.621216 2.495942 1.414883 17 O 4.429208 3.602712 3.954783 3.821803 2.307909 18 H 4.762069 3.928656 4.052390 4.316749 2.674503 19 O 3.476785 3.021938 2.697037 3.967278 2.442581 20 O 4.518846 3.844210 3.497004 4.602716 3.033351 6 7 8 9 10 6 H 0.000000 7 C 2.115847 0.000000 8 H 2.412344 1.087960 0.000000 9 C 2.804278 1.512718 2.156807 0.000000 10 H 3.299578 2.131683 3.037451 1.090317 0.000000 11 H 2.486915 2.116470 2.577438 1.091133 1.750507 12 C 4.110321 2.528038 2.680188 1.520465 2.155866 13 H 4.186360 2.796600 2.511712 2.163967 3.064744 14 H 4.710998 2.791955 2.962260 2.163919 2.518955 15 H 4.816455 3.468383 3.706806 2.159029 2.484549 16 O 2.052484 2.441131 2.708872 3.789745 4.095370 17 O 2.531025 2.801615 2.476397 4.232466 4.830958 18 H 3.143639 2.715614 2.313927 4.207307 4.794077 19 O 3.356785 1.454011 2.044662 2.376430 2.534369 20 O 3.912521 2.287599 2.349512 3.507960 3.819708 11 12 13 14 15 11 H 0.000000 12 C 2.156192 0.000000 13 H 2.504243 1.089605 0.000000 14 H 3.065083 1.088352 1.762960 0.000000 15 H 2.498299 1.088029 1.761999 1.761278 0.000000 16 O 4.017542 4.966990 5.108590 5.153338 5.881145 17 O 4.419041 5.116963 4.961670 5.312116 6.114494 18 H 4.610979 4.895674 4.751904 4.904230 5.951341 19 O 3.307671 2.991558 3.456133 2.695479 3.938107 20 O 4.353914 3.922946 4.120429 3.516162 4.954017 16 17 18 19 20 16 O 0.000000 17 O 1.423527 0.000000 18 H 1.849871 0.966821 0.000000 19 O 2.835610 3.309839 2.851958 0.000000 20 O 2.825232 2.909709 2.147619 1.302646 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 0.052114 2.640013 0.622465 2 6 0 -0.780930 1.954346 0.760350 3 1 0 -0.719030 1.517480 1.754688 4 1 0 -1.706784 2.518200 0.682067 5 6 0 -0.756825 0.876433 -0.302227 6 1 0 -0.756076 1.323095 -1.301565 7 6 0 0.462665 -0.042048 -0.239556 8 1 0 0.398159 -0.778682 -1.037595 9 6 0 1.782319 0.695834 -0.288119 10 1 0 1.909993 1.251646 0.641163 11 1 0 1.719295 1.433806 -1.089365 12 6 0 2.968681 -0.227402 -0.516142 13 1 0 2.873376 -0.756910 -1.463653 14 1 0 3.045421 -0.967410 0.278219 15 1 0 3.896910 0.339749 -0.539339 16 8 0 -1.966259 0.166777 -0.113678 17 8 0 -2.076186 -0.829152 -1.124851 18 1 0 -1.731594 -1.591138 -0.639694 19 8 0 0.456054 -0.791839 1.006204 20 8 0 -0.293264 -1.854889 0.933172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1219774 1.2125863 0.9976622 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 514.2968675415 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 = 514.2844483861 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000543 -0.000642 0.003196 Ang= -0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.001851 0.001789 -0.009342 Ang= 1.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866001763 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000066844 0.000668131 0.000256373 2 6 0.000422706 0.001165540 -0.000019371 3 1 -0.000008185 -0.000018635 0.000752610 4 1 -0.000494433 0.000468328 0.000258857 5 6 -0.002394843 0.000266117 0.001414784 6 1 -0.000037829 0.000256067 -0.000846475 7 6 0.001502577 0.000390202 0.001877217 8 1 0.000319906 -0.000481193 -0.000268951 9 6 0.000772609 0.000292659 -0.001008072 10 1 0.000261329 0.000282176 0.000367573 11 1 0.000223262 0.000644551 -0.000358446 12 6 0.000529288 0.000383881 -0.000110247 13 1 0.000135921 -0.000429015 -0.000577106 14 1 0.000230757 -0.000547420 0.000420013 15 1 0.000809618 -0.000001109 -0.000024520 16 8 0.000328010 -0.000263952 -0.002978338 17 8 -0.001185150 0.001276948 0.001857268 18 1 0.000012560 -0.002378071 -0.000811378 19 8 -0.001924794 -0.001951509 -0.002117714 20 8 0.000563535 -0.000023696 0.001915922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002978338 RMS 0.001005421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004809310 RMS 0.001045908 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00321 0.00403 0.00406 0.00781 Eigenvalues --- 0.01173 0.03003 0.03515 0.03973 0.04202 Eigenvalues --- 0.04798 0.04829 0.05091 0.05497 0.05540 Eigenvalues --- 0.05622 0.05776 0.07578 0.07606 0.08388 Eigenvalues --- 0.12230 0.15068 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16045 0.16841 0.17376 Eigenvalues --- 0.19567 0.19755 0.21939 0.23127 0.28372 Eigenvalues --- 0.29217 0.29671 0.30545 0.31331 0.33642 Eigenvalues --- 0.33889 0.34019 0.34077 0.34187 0.34244 Eigenvalues --- 0.34297 0.34340 0.34454 0.34902 0.36461 Eigenvalues --- 0.37193 0.41915 0.51643 0.56950 RFO step: Lambda=-5.88156183D-04 EMin= 2.52963901D-03 Quartic linear search produced a step of 0.02655. Iteration 1 RMS(Cart)= 0.05024215 RMS(Int)= 0.00099799 Iteration 2 RMS(Cart)= 0.00133415 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00001112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05548 0.00034 -0.00005 -0.00075 -0.00080 2.05468 R2 2.05572 0.00069 -0.00004 0.00042 0.00037 2.05609 R3 2.05387 0.00064 -0.00005 0.00008 0.00002 2.05389 R4 2.86064 0.00250 -0.00007 0.00526 0.00519 2.86583 R5 2.06852 0.00088 -0.00004 0.00117 0.00113 2.06966 R6 2.88744 0.00360 -0.00006 0.00944 0.00938 2.89682 R7 2.67374 0.00115 -0.00008 -0.00052 -0.00061 2.67314 R8 2.05595 0.00051 -0.00004 0.00022 0.00018 2.05613 R9 2.85862 0.00293 -0.00007 0.00651 0.00644 2.86506 R10 2.74768 0.00084 -0.00013 -0.00167 -0.00180 2.74588 R11 2.06040 0.00049 -0.00005 -0.00025 -0.00030 2.06010 R12 2.06194 0.00069 -0.00005 0.00021 0.00015 2.06210 R13 2.87326 0.00173 -0.00008 0.00277 0.00269 2.87595 R14 2.05905 0.00070 -0.00005 0.00021 0.00016 2.05921 R15 2.05669 0.00069 -0.00005 0.00029 0.00024 2.05693 R16 2.05608 0.00069 -0.00005 0.00011 0.00006 2.05614 R17 2.69008 0.00012 -0.00023 -0.00692 -0.00715 2.68293 R18 1.82703 0.00146 -0.00009 -0.00048 -0.00057 1.82646 R19 2.46164 -0.00041 -0.00019 -0.00654 -0.00673 2.45491 A1 1.90228 -0.00037 0.00000 -0.00091 -0.00091 1.90137 A2 1.89257 -0.00051 0.00000 -0.00292 -0.00292 1.88965 A3 1.92590 0.00073 0.00001 0.00471 0.00471 1.93062 A4 1.89932 -0.00034 0.00001 -0.00246 -0.00245 1.89688 A5 1.93343 0.00022 -0.00002 0.00062 0.00060 1.93403 A6 1.90966 0.00024 0.00000 0.00077 0.00076 1.91043 A7 1.92867 -0.00020 -0.00003 -0.00406 -0.00408 1.92459 A8 1.99539 0.00043 -0.00005 0.00304 0.00295 1.99834 A9 1.82347 -0.00004 0.00003 0.00404 0.00403 1.82750 A10 1.85687 -0.00018 -0.00004 -0.00329 -0.00331 1.85356 A11 1.90383 -0.00034 0.00001 -0.00701 -0.00699 1.89684 A12 1.95547 0.00030 0.00008 0.00674 0.00679 1.96226 A13 1.90667 -0.00011 0.00002 -0.00230 -0.00227 1.90440 A14 1.98419 0.00089 -0.00002 0.00508 0.00502 1.98921 A15 1.91930 -0.00043 0.00002 0.00238 0.00235 1.92165 A16 1.93740 -0.00073 -0.00005 -0.00875 -0.00879 1.92861 A17 1.85359 -0.00002 -0.00002 -0.00297 -0.00297 1.85062 A18 1.85772 0.00034 0.00006 0.00634 0.00636 1.86409 A19 1.90017 -0.00012 -0.00002 -0.00053 -0.00055 1.89962 A20 1.87873 0.00003 0.00001 0.00232 0.00233 1.88106 A21 1.97068 0.00064 -0.00001 0.00281 0.00279 1.97347 A22 1.86278 0.00002 0.00000 -0.00182 -0.00182 1.86096 A23 1.92409 -0.00027 0.00000 -0.00190 -0.00190 1.92219 A24 1.92369 -0.00032 0.00002 -0.00104 -0.00103 1.92266 A25 1.93611 0.00017 -0.00002 0.00042 0.00041 1.93652 A26 1.93737 0.00015 -0.00002 0.00015 0.00013 1.93750 A27 1.93087 0.00051 0.00002 0.00358 0.00359 1.93447 A28 1.88645 -0.00021 0.00000 -0.00145 -0.00145 1.88500 A29 1.88535 -0.00032 0.00001 -0.00114 -0.00113 1.88422 A30 1.88581 -0.00035 0.00000 -0.00176 -0.00175 1.88406 A31 1.89891 0.00437 0.00015 0.01830 0.01845 1.91736 A32 1.73901 0.00371 0.00016 0.02488 0.02503 1.76405 A33 1.95563 0.00481 -0.00001 0.01806 0.01804 1.97367 D1 -0.97162 -0.00001 0.00009 0.01454 0.01462 -0.95700 D2 1.12244 -0.00010 -0.00002 0.00938 0.00936 1.13180 D3 -3.01707 0.00050 0.00007 0.02247 0.02255 -2.99452 D4 -3.07986 -0.00017 0.00009 0.01214 0.01223 -3.06763 D5 -0.98580 -0.00026 -0.00001 0.00699 0.00697 -0.97883 D6 1.15788 0.00034 0.00008 0.02008 0.02016 1.17804 D7 1.10936 -0.00004 0.00009 0.01430 0.01440 1.12376 D8 -3.07977 -0.00013 -0.00001 0.00915 0.00914 -3.07063 D9 -0.93609 0.00047 0.00008 0.02224 0.02232 -0.91377 D10 -3.13771 0.00006 0.00046 -0.05080 -0.05033 3.09514 D11 -0.96318 -0.00034 0.00040 -0.06038 -0.05997 -1.02315 D12 1.11763 0.00039 0.00047 -0.04725 -0.04677 1.07086 D13 -1.00397 -0.00005 0.00037 -0.05639 -0.05601 -1.05998 D14 1.17057 -0.00045 0.00031 -0.06596 -0.06566 1.10491 D15 -3.03181 0.00028 0.00038 -0.05284 -0.05245 -3.08426 D16 1.07515 -0.00041 0.00041 -0.06319 -0.06280 1.01235 D17 -3.03351 -0.00081 0.00034 -0.07277 -0.07244 -3.10594 D18 -0.95270 -0.00008 0.00041 -0.05964 -0.05923 -1.01193 D19 3.08237 -0.00081 0.00016 -0.03948 -0.03933 3.04304 D20 1.01988 -0.00040 0.00017 -0.03356 -0.03339 0.98649 D21 -1.03136 -0.00014 0.00017 -0.02908 -0.02890 -1.06026 D22 1.20747 0.00014 0.00007 0.01617 0.01625 1.22372 D23 -0.80554 0.00017 0.00007 0.01736 0.01744 -0.78810 D24 -2.93277 0.00015 0.00004 0.01527 0.01532 -2.91745 D25 -2.91780 0.00010 0.00003 0.01010 0.01014 -2.90766 D26 1.35237 0.00012 0.00004 0.01128 0.01132 1.36370 D27 -0.77486 0.00010 0.00001 0.00919 0.00921 -0.76565 D28 -0.90811 -0.00011 0.00002 0.00571 0.00572 -0.90239 D29 -2.92112 -0.00008 0.00002 0.00690 0.00690 -2.91422 D30 1.23483 -0.00011 -0.00001 0.00481 0.00479 1.23962 D31 1.45686 -0.00058 0.00007 -0.01150 -0.01144 1.44542 D32 -0.60409 -0.00021 0.00005 -0.00834 -0.00829 -0.61237 D33 -2.66976 0.00048 0.00009 0.00011 0.00020 -2.66956 D34 1.05476 0.00003 0.00003 0.00430 0.00433 1.05910 D35 -1.04295 0.00008 0.00005 0.00575 0.00580 -1.03715 D36 -3.13638 0.00008 0.00005 0.00550 0.00554 -3.13084 D37 -3.09887 0.00012 0.00000 0.00420 0.00419 -3.09468 D38 1.08660 0.00017 0.00002 0.00565 0.00566 1.09226 D39 -1.00683 0.00017 0.00001 0.00540 0.00540 -1.00143 D40 -1.04695 -0.00021 0.00001 0.00018 0.00019 -1.04676 D41 3.13852 -0.00016 0.00003 0.00163 0.00166 3.14018 D42 1.04508 -0.00017 0.00003 0.00137 0.00140 1.04648 D43 1.68198 0.00046 0.00239 0.06093 0.06333 1.74531 Item Value Threshold Converged? Maximum Force 0.004809 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.205353 0.001800 NO RMS Displacement 0.050413 0.001200 NO Predicted change in Energy=-3.077534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.005220 2.651407 0.650490 2 6 0 -0.816147 1.948431 0.766144 3 1 0 -0.769236 1.511114 1.761320 4 1 0 -1.749778 2.496568 0.670377 5 6 0 -0.751123 0.871253 -0.299372 6 1 0 -0.723105 1.324548 -1.295983 7 6 0 0.478983 -0.038971 -0.208775 8 1 0 0.413683 -0.803976 -0.979728 9 6 0 1.799864 0.699199 -0.303740 10 1 0 1.943269 1.282685 0.605885 11 1 0 1.723681 1.414198 -1.124546 12 6 0 2.986606 -0.227761 -0.524041 13 1 0 2.879368 -0.783576 -1.455165 14 1 0 3.076440 -0.946571 0.288384 15 1 0 3.914864 0.337512 -0.575780 16 8 0 -1.963436 0.155606 -0.161040 17 8 0 -2.076597 -0.806521 -1.198915 18 1 0 -1.803588 -1.610562 -0.737239 19 8 0 0.483825 -0.747220 1.059979 20 8 0 -0.260248 -1.812070 1.051703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087288 0.000000 3 H 1.770309 1.088036 0.000000 4 H 1.761928 1.086872 1.767127 0.000000 5 C 2.154818 1.516530 2.157823 2.139947 0.000000 6 H 2.465719 2.156445 3.063338 2.508837 1.095215 7 C 2.863725 2.564683 2.800373 3.488444 1.532931 8 H 3.842412 3.483719 3.777868 4.277500 2.150826 9 C 2.818229 3.090104 3.394695 4.096266 2.556786 10 H 2.373061 2.843110 2.957177 3.887964 2.872023 11 H 2.763069 3.211050 3.814742 4.056870 2.664650 12 C 4.307876 4.567419 4.727886 5.593026 3.902426 13 H 4.949102 5.104400 5.378075 6.058569 4.153887 14 H 4.744360 4.874579 4.795725 5.940834 4.277871 15 H 4.705652 5.174774 5.364716 6.188910 4.704542 16 O 3.280733 2.321672 2.637988 2.493393 1.414563 17 O 4.439766 3.611087 3.980403 3.809391 2.319694 18 H 4.833421 3.987685 4.130078 4.341981 2.731083 19 O 3.456503 3.007125 2.676212 3.957643 2.447935 20 O 4.489329 3.812078 3.436012 4.574765 3.044107 6 7 8 9 10 6 H 0.000000 7 C 2.118070 0.000000 8 H 2.433705 1.088056 0.000000 9 C 2.782262 1.516126 2.153600 0.000000 10 H 3.275424 2.134145 3.034462 1.090156 0.000000 11 H 2.454423 2.121228 2.580187 1.091215 1.749259 12 C 4.094816 2.534404 2.675745 1.521889 2.155628 13 H 4.177001 2.805311 2.511187 2.165578 3.064905 14 H 4.701568 2.796012 2.952748 2.165368 2.520807 15 H 4.796217 3.475875 3.704652 2.162880 2.485332 16 O 2.047667 2.450622 2.691048 3.805033 4.137731 17 O 2.526423 2.846138 2.499908 4.253878 4.876618 18 H 3.177185 2.821224 2.371849 4.302067 4.920751 19 O 3.361467 1.453058 2.041702 2.384076 2.541002 20 O 3.945154 2.297640 2.365829 3.519625 3.825148 11 12 13 14 15 11 H 0.000000 12 C 2.156760 0.000000 13 H 2.505021 1.089689 0.000000 14 H 3.065869 1.088481 1.762205 0.000000 15 H 2.502335 1.088060 1.761365 1.760285 0.000000 16 O 4.013381 4.978117 5.099958 5.178525 5.895720 17 O 4.402185 5.140665 4.962638 5.365208 6.131453 18 H 4.662704 4.990345 4.809303 5.030652 6.043323 19 O 3.313778 3.007136 3.473600 2.712333 3.952769 20 O 4.368162 3.941455 4.147213 3.530614 4.970007 16 17 18 19 20 16 O 0.000000 17 O 1.419745 0.000000 18 H 1.864647 0.966520 0.000000 19 O 2.880116 3.414949 3.034404 0.000000 20 O 2.871122 3.061949 2.371247 1.299084 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 -0.023301 2.627075 0.701991 2 6 0 -0.835759 1.912868 0.811612 3 1 0 -0.772797 1.454768 1.796499 4 1 0 -1.776208 2.452739 0.738218 5 6 0 -0.771481 0.859647 -0.277635 6 1 0 -0.759710 1.334568 -1.264451 7 6 0 0.469204 -0.038864 -0.220575 8 1 0 0.403224 -0.787764 -1.007126 9 6 0 1.780976 0.715521 -0.314357 10 1 0 1.928572 1.280820 0.606019 11 1 0 1.687788 1.447150 -1.118586 12 6 0 2.974918 -0.193502 -0.567977 13 1 0 2.862944 -0.730280 -1.509652 14 1 0 3.081701 -0.928611 0.227638 15 1 0 3.896452 0.382830 -0.617883 16 8 0 -1.974441 0.128027 -0.141230 17 8 0 -2.089235 -0.812712 -1.198353 18 1 0 -1.802410 -1.623483 -0.757284 19 8 0 0.496120 -0.774165 1.032417 20 8 0 -0.236620 -1.846631 1.009442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0861671 1.1783538 0.9973679 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6541537158 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6417399882 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.003042 -0.002334 -0.007382 Ang= -0.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865926081 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000766639 0.000185338 -0.000230961 2 6 -0.000262944 -0.000726441 0.000221491 3 1 0.000028490 -0.000054290 0.000557925 4 1 -0.000587931 0.000326857 -0.000081825 5 6 0.000892518 -0.000084757 -0.001637825 6 1 0.000205656 0.000211394 -0.000540589 7 6 -0.000984926 -0.000997919 0.000343422 8 1 -0.000532914 -0.000602546 -0.000809644 9 6 -0.000264971 0.000293750 0.000215892 10 1 0.000105371 0.000548570 0.000678271 11 1 -0.000122753 0.000320133 -0.000372562 12 6 -0.000250962 -0.000061365 0.000083036 13 1 -0.000001031 -0.000362249 -0.000582759 14 1 0.000092471 -0.000477451 0.000480891 15 1 0.000524833 0.000373553 -0.000015852 16 8 -0.001101345 -0.000351512 0.001963925 17 8 0.001266694 0.000248713 -0.000479367 18 1 0.000381553 0.000164328 0.000928600 19 8 0.001647899 0.002721695 0.001093728 20 8 -0.001802346 -0.001675801 -0.001815798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721695 RMS 0.000824666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004597191 RMS 0.000853115 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 Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 7.57D-05 DEPred=-3.08D-04 R=-2.46D-01 Trust test=-2.46D-01 RLast= 2.11D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57810. Iteration 1 RMS(Cart)= 0.02916402 RMS(Int)= 0.00032625 Iteration 2 RMS(Cart)= 0.00043940 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05468 0.00072 0.00046 0.00000 0.00046 2.05514 R2 2.05609 0.00053 -0.00022 0.00000 -0.00022 2.05587 R3 2.05389 0.00068 -0.00001 0.00000 -0.00001 2.05388 R4 2.86583 0.00014 -0.00300 0.00000 -0.00300 2.86283 R5 2.06966 0.00059 -0.00065 0.00000 -0.00065 2.06900 R6 2.89682 -0.00136 -0.00542 0.00000 -0.00542 2.89140 R7 2.67314 -0.00026 0.00035 0.00000 0.00035 2.67349 R8 2.05613 0.00103 -0.00010 0.00000 -0.00010 2.05602 R9 2.86506 0.00035 -0.00372 0.00000 -0.00372 2.86134 R10 2.74588 -0.00114 0.00104 0.00000 0.00104 2.74692 R11 2.06010 0.00087 0.00018 0.00000 0.00018 2.06027 R12 2.06210 0.00050 -0.00009 0.00000 -0.00009 2.06201 R13 2.87595 0.00061 -0.00156 0.00000 -0.00156 2.87440 R14 2.05921 0.00068 -0.00009 0.00000 -0.00009 2.05912 R15 2.05693 0.00068 -0.00014 0.00000 -0.00014 2.05679 R16 2.05614 0.00064 -0.00003 0.00000 -0.00003 2.05610 R17 2.68293 -0.00074 0.00413 0.00000 0.00413 2.68706 R18 1.82646 0.00041 0.00033 0.00000 0.00033 1.82679 R19 2.45491 0.00242 0.00389 0.00000 0.00389 2.45880 A1 1.90137 0.00003 0.00052 0.00000 0.00053 1.90190 A2 1.88965 0.00024 0.00169 0.00000 0.00169 1.89134 A3 1.93062 -0.00056 -0.00272 0.00000 -0.00272 1.92789 A4 1.89688 -0.00008 0.00141 0.00000 0.00141 1.89829 A5 1.93403 0.00034 -0.00035 0.00000 -0.00035 1.93368 A6 1.91043 0.00003 -0.00044 0.00000 -0.00044 1.90999 A7 1.92459 -0.00017 0.00236 0.00000 0.00236 1.92695 A8 1.99834 0.00093 -0.00171 0.00000 -0.00170 1.99664 A9 1.82750 0.00013 -0.00233 0.00000 -0.00232 1.82518 A10 1.85356 -0.00015 0.00191 0.00000 0.00191 1.85547 A11 1.89684 0.00093 0.00404 0.00000 0.00404 1.90088 A12 1.96226 -0.00163 -0.00392 0.00000 -0.00392 1.95834 A13 1.90440 -0.00014 0.00131 0.00000 0.00131 1.90571 A14 1.98921 -0.00008 -0.00290 0.00000 -0.00290 1.98632 A15 1.92165 -0.00068 -0.00136 0.00000 -0.00135 1.92030 A16 1.92861 0.00038 0.00508 0.00000 0.00508 1.93369 A17 1.85062 -0.00026 0.00172 0.00000 0.00171 1.85233 A18 1.86409 0.00077 -0.00368 0.00000 -0.00367 1.86042 A19 1.89962 0.00009 0.00032 0.00000 0.00031 1.89994 A20 1.88106 -0.00001 -0.00135 0.00000 -0.00135 1.87972 A21 1.97347 -0.00020 -0.00161 0.00000 -0.00161 1.97185 A22 1.86096 -0.00005 0.00105 0.00000 0.00105 1.86202 A23 1.92219 0.00005 0.00110 0.00000 0.00110 1.92329 A24 1.92266 0.00013 0.00060 0.00000 0.00060 1.92326 A25 1.93652 0.00010 -0.00024 0.00000 -0.00024 1.93628 A26 1.93750 0.00007 -0.00008 0.00000 -0.00008 1.93742 A27 1.93447 -0.00010 -0.00208 0.00000 -0.00208 1.93239 A28 1.88500 -0.00006 0.00084 0.00000 0.00084 1.88584 A29 1.88422 -0.00001 0.00066 0.00000 0.00066 1.88488 A30 1.88406 0.00000 0.00101 0.00000 0.00101 1.88507 A31 1.91736 -0.00354 -0.01067 0.00000 -0.01067 1.90669 A32 1.76405 -0.00168 -0.01447 0.00000 -0.01447 1.74958 A33 1.97367 -0.00460 -0.01043 0.00000 -0.01043 1.96324 D1 -0.95700 0.00019 -0.00845 0.00000 -0.00845 -0.96545 D2 1.13180 0.00050 -0.00541 0.00000 -0.00541 1.12639 D3 -2.99452 -0.00089 -0.01304 0.00000 -0.01304 -3.00756 D4 -3.06763 0.00030 -0.00707 0.00000 -0.00707 -3.07470 D5 -0.97883 0.00061 -0.00403 0.00000 -0.00403 -0.98286 D6 1.17804 -0.00078 -0.01165 0.00000 -0.01165 1.16638 D7 1.12376 0.00017 -0.00832 0.00000 -0.00832 1.11543 D8 -3.07063 0.00048 -0.00528 0.00000 -0.00528 -3.07592 D9 -0.91377 -0.00091 -0.01291 0.00000 -0.01291 -0.92667 D10 3.09514 -0.00010 0.02910 0.00000 0.02909 3.12424 D11 -1.02315 0.00023 0.03467 0.00000 0.03467 -0.98848 D12 1.07086 0.00068 0.02704 0.00000 0.02703 1.09790 D13 -1.05998 0.00015 0.03238 0.00000 0.03238 -1.02760 D14 1.10491 0.00048 0.03796 0.00000 0.03796 1.14287 D15 -3.08426 0.00093 0.03032 0.00000 0.03032 -3.05394 D16 1.01235 0.00028 0.03630 0.00000 0.03630 1.04865 D17 -3.10594 0.00061 0.04188 0.00000 0.04188 -3.06406 D18 -1.01193 0.00106 0.03424 0.00000 0.03424 -0.97768 D19 3.04304 0.00113 0.02274 0.00000 0.02274 3.06578 D20 0.98649 0.00082 0.01930 0.00000 0.01930 1.00580 D21 -1.06026 0.00139 0.01671 0.00000 0.01670 -1.04356 D22 1.22372 -0.00017 -0.00939 0.00000 -0.00940 1.21433 D23 -0.78810 -0.00015 -0.01008 0.00000 -0.01008 -0.79818 D24 -2.91745 -0.00018 -0.00886 0.00000 -0.00886 -2.92631 D25 -2.90766 -0.00012 -0.00586 0.00000 -0.00586 -2.91352 D26 1.36370 -0.00010 -0.00655 0.00000 -0.00655 1.35715 D27 -0.76565 -0.00013 -0.00532 0.00000 -0.00532 -0.77098 D28 -0.90239 0.00019 -0.00330 0.00000 -0.00330 -0.90569 D29 -2.91422 0.00022 -0.00399 0.00000 -0.00399 -2.91821 D30 1.23962 0.00018 -0.00277 0.00000 -0.00276 1.23685 D31 1.44542 -0.00017 0.00661 0.00000 0.00662 1.45203 D32 -0.61237 0.00050 0.00479 0.00000 0.00479 -0.60758 D33 -2.66956 -0.00019 -0.00012 0.00000 -0.00012 -2.66968 D34 1.05910 0.00001 -0.00250 0.00000 -0.00250 1.05659 D35 -1.03715 -0.00003 -0.00335 0.00000 -0.00335 -1.04050 D36 -3.13084 -0.00001 -0.00320 0.00000 -0.00320 -3.13404 D37 -3.09468 0.00001 -0.00242 0.00000 -0.00242 -3.09710 D38 1.09226 -0.00002 -0.00327 0.00000 -0.00327 1.08899 D39 -1.00143 0.00000 -0.00312 0.00000 -0.00312 -1.00455 D40 -1.04676 0.00006 -0.00011 0.00000 -0.00011 -1.04687 D41 3.14018 0.00002 -0.00096 0.00000 -0.00096 3.13922 D42 1.04648 0.00004 -0.00081 0.00000 -0.00081 1.04567 D43 1.74531 -0.00026 -0.03661 0.00000 -0.03661 1.70870 Item Value Threshold Converged? Maximum Force 0.004597 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.118651 0.001800 NO RMS Displacement 0.029154 0.001200 NO Predicted change in Energy=-9.333956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.026878 2.647786 0.624233 2 6 0 -0.800270 1.953643 0.753528 3 1 0 -0.745902 1.520361 1.749964 4 1 0 -1.730378 2.508755 0.663944 5 6 0 -0.754629 0.872163 -0.306366 6 1 0 -0.741153 1.317937 -1.306286 7 6 0 0.471036 -0.040190 -0.226074 8 1 0 0.409271 -0.791905 -1.010200 9 6 0 1.789883 0.700526 -0.294271 10 1 0 1.921211 1.271713 0.625044 11 1 0 1.721419 1.425779 -1.106654 12 6 0 2.978779 -0.222614 -0.513315 13 1 0 2.881417 -0.766904 -1.452243 14 1 0 3.060956 -0.950639 0.291578 15 1 0 3.905946 0.345664 -0.548787 16 8 0 -1.964482 0.158224 -0.138858 17 8 0 -2.071940 -0.827544 -1.157977 18 1 0 -1.757041 -1.605603 -0.678436 19 8 0 0.468245 -0.767977 1.032218 20 8 0 -0.276701 -1.833882 0.988915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087533 0.000000 3 H 1.770747 1.087922 0.000000 4 H 1.763195 1.086865 1.767925 0.000000 5 C 2.151652 1.514944 2.156090 2.138228 0.000000 6 H 2.466835 2.156490 3.062949 2.505677 1.094868 7 C 2.854035 2.559533 2.796601 3.483602 1.530063 8 H 3.827411 3.480196 3.781468 4.274952 2.149226 9 C 2.782743 3.062202 3.358754 4.071868 2.550323 10 H 2.341383 2.808558 2.905298 3.855631 2.861343 11 H 2.713069 3.177709 3.775829 4.027749 2.660407 12 C 4.271643 4.541167 4.694000 5.569783 3.896114 13 H 4.911238 5.081498 5.351929 6.039606 4.149748 14 H 4.718575 4.853588 4.767063 5.921397 4.270695 15 H 4.660785 5.141021 5.320137 6.157746 4.696481 16 O 3.278070 2.318462 2.628307 2.494853 1.414748 17 O 4.433873 3.606382 3.965748 3.816668 2.312911 18 H 4.792769 3.954006 4.085484 4.327891 2.698628 19 O 3.468241 3.015628 2.688084 3.963148 2.444849 20 O 4.506718 3.830780 3.471352 4.591000 3.037902 6 7 8 9 10 6 H 0.000000 7 C 2.116784 0.000000 8 H 2.421276 1.088001 0.000000 9 C 2.794909 1.514156 2.155458 0.000000 10 H 3.289431 2.132721 3.036200 1.090249 0.000000 11 H 2.473004 2.118477 2.578597 1.091167 1.749981 12 C 4.103657 2.530724 2.678314 1.521066 2.155766 13 H 4.182210 2.800275 2.511481 2.164647 3.064813 14 H 4.706978 2.793665 2.958253 2.164530 2.519736 15 H 4.807770 3.471546 3.705902 2.160654 2.484879 16 O 2.050452 2.445143 2.701237 3.796512 4.113637 17 O 2.529047 2.820479 2.485863 4.242012 4.850907 18 H 3.158054 2.760340 2.337750 4.248115 4.848458 19 O 3.358911 1.453609 2.043410 2.379664 2.537171 20 O 3.926529 2.291864 2.356424 3.512913 3.822034 11 12 13 14 15 11 H 0.000000 12 C 2.156433 0.000000 13 H 2.504573 1.089640 0.000000 14 H 3.065416 1.088406 1.762641 0.000000 15 H 2.500004 1.088042 1.761732 1.760859 0.000000 16 O 4.016116 4.972030 5.105250 5.164288 5.887707 17 O 4.412445 5.127504 4.962461 5.335071 6.122308 18 H 4.633824 4.936387 4.776765 4.958124 5.991132 19 O 3.310255 2.998146 3.463517 2.702603 3.944308 20 O 4.359964 3.930781 4.131756 3.522265 4.960795 16 17 18 19 20 16 O 0.000000 17 O 1.421932 0.000000 18 H 1.856142 0.966694 0.000000 19 O 2.854370 3.354556 2.929138 0.000000 20 O 2.844110 2.974012 2.241334 1.301143 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 0.020531 2.635247 0.655417 2 6 0 -0.804037 1.937463 0.781563 3 1 0 -0.741877 1.491874 1.772098 4 1 0 -1.736074 2.491317 0.705213 5 6 0 -0.762942 0.869461 -0.292092 6 1 0 -0.757312 1.327755 -1.286412 7 6 0 0.465449 -0.040745 -0.231503 8 1 0 0.400205 -0.782734 -1.024562 9 6 0 1.782003 0.704076 -0.299285 10 1 0 1.918160 1.264034 0.626215 11 1 0 1.706286 1.439273 -1.102030 12 6 0 2.971627 -0.213258 -0.537890 13 1 0 2.869237 -0.745990 -1.482892 14 1 0 3.061013 -0.951098 0.257239 15 1 0 3.897151 0.357746 -0.572475 16 8 0 -1.969897 0.150444 -0.125408 17 8 0 -2.081855 -0.822750 -1.156063 18 1 0 -1.761831 -1.605961 -0.688448 19 8 0 0.472936 -0.784238 1.017553 20 8 0 -0.269696 -1.851385 0.965904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1069181 1.1979547 0.9974239 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.1578179973 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.1453967045 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001159 -0.000965 -0.003099 Ang= -0.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001884 0.001370 0.004282 Ang= 0.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866115966 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000285031 0.000459529 0.000045861 2 6 0.000136628 0.000349955 0.000091925 3 1 0.000007367 -0.000035703 0.000669916 4 1 -0.000534403 0.000411501 0.000116238 5 6 -0.000978686 0.000086856 0.000126663 6 1 0.000066232 0.000236214 -0.000719236 7 6 0.000441048 -0.000208494 0.001265922 8 1 -0.000055455 -0.000535846 -0.000505209 9 6 0.000313153 0.000290923 -0.000503756 10 1 0.000185675 0.000400541 0.000505128 11 1 0.000076777 0.000512052 -0.000367925 12 6 0.000197776 0.000195939 -0.000034001 13 1 0.000078043 -0.000400499 -0.000579691 14 1 0.000170733 -0.000518019 0.000445407 15 1 0.000688935 0.000157174 -0.000020410 16 8 -0.000243208 -0.000258976 -0.000942842 17 8 -0.000051432 0.000736434 0.001044876 18 1 0.000176844 -0.001233661 -0.000097554 19 8 -0.000445842 0.000019823 -0.000717163 20 8 -0.000515215 -0.000665745 0.000175850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265922 RMS 0.000480313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001829953 RMS 0.000502730 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 3 2 4 5 6 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00321 0.00355 0.00406 0.00418 0.00781 Eigenvalues --- 0.01298 0.03132 0.03508 0.03966 0.04205 Eigenvalues --- 0.04816 0.04936 0.05182 0.05496 0.05530 Eigenvalues --- 0.05616 0.05771 0.07592 0.07726 0.08399 Eigenvalues --- 0.12241 0.15034 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16019 0.16041 0.16968 0.17478 Eigenvalues --- 0.19578 0.19899 0.21936 0.26893 0.28572 Eigenvalues --- 0.29188 0.29689 0.29765 0.31624 0.33656 Eigenvalues --- 0.33883 0.34022 0.34084 0.34186 0.34244 Eigenvalues --- 0.34297 0.34339 0.34450 0.35135 0.36919 Eigenvalues --- 0.38671 0.42011 0.51417 0.58400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.25962422D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00115 -0.00115 Iteration 1 RMS(Cart)= 0.02821272 RMS(Int)= 0.00033950 Iteration 2 RMS(Cart)= 0.00036468 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05514 0.00050 0.00000 0.00101 0.00101 2.05615 R2 2.05587 0.00063 0.00000 0.00158 0.00158 2.05745 R3 2.05388 0.00066 0.00000 0.00158 0.00158 2.05546 R4 2.86283 0.00149 0.00000 0.00512 0.00511 2.86794 R5 2.06900 0.00075 0.00000 0.00213 0.00213 2.07113 R6 2.89140 0.00134 -0.00001 0.00559 0.00559 2.89699 R7 2.67349 0.00048 0.00000 0.00017 0.00018 2.67366 R8 2.05602 0.00074 0.00000 0.00186 0.00186 2.05788 R9 2.86134 0.00183 0.00000 0.00638 0.00638 2.86772 R10 2.74692 -0.00014 0.00000 -0.00072 -0.00072 2.74621 R11 2.06027 0.00066 0.00000 0.00155 0.00155 2.06183 R12 2.06201 0.00061 0.00000 0.00148 0.00148 2.06349 R13 2.87440 0.00126 0.00000 0.00406 0.00406 2.87845 R14 2.05912 0.00069 0.00000 0.00169 0.00169 2.06081 R15 2.05679 0.00069 0.00000 0.00170 0.00170 2.05849 R16 2.05610 0.00067 0.00000 0.00161 0.00161 2.05771 R17 2.68706 -0.00034 0.00000 -0.00297 -0.00296 2.68410 R18 1.82679 0.00100 0.00000 0.00116 0.00116 1.82795 R19 2.45880 0.00083 0.00000 -0.00055 -0.00054 2.45826 A1 1.90190 -0.00020 0.00000 -0.00094 -0.00094 1.90096 A2 1.89134 -0.00019 0.00000 -0.00172 -0.00172 1.88962 A3 1.92789 0.00018 0.00000 0.00181 0.00180 1.92970 A4 1.89829 -0.00023 0.00000 -0.00180 -0.00180 1.89649 A5 1.93368 0.00026 0.00000 0.00159 0.00159 1.93527 A6 1.90999 0.00015 0.00000 0.00092 0.00092 1.91091 A7 1.92695 -0.00023 0.00000 -0.00031 -0.00031 1.92664 A8 1.99664 0.00079 0.00000 0.00401 0.00401 2.00065 A9 1.82518 0.00006 0.00000 0.00176 0.00176 1.82694 A10 1.85547 -0.00020 0.00000 -0.00156 -0.00156 1.85391 A11 1.90088 0.00030 0.00000 0.00019 0.00018 1.90107 A12 1.95834 -0.00074 0.00000 -0.00417 -0.00418 1.95417 A13 1.90571 -0.00013 0.00000 -0.00395 -0.00395 1.90176 A14 1.98632 0.00051 0.00000 0.00496 0.00494 1.99126 A15 1.92030 -0.00068 0.00000 -0.00140 -0.00145 1.91886 A16 1.93369 -0.00026 0.00001 -0.00237 -0.00235 1.93134 A17 1.85233 -0.00017 0.00000 -0.00450 -0.00450 1.84783 A18 1.86042 0.00068 0.00000 0.00683 0.00682 1.86723 A19 1.89994 -0.00004 0.00000 0.00011 0.00011 1.90005 A20 1.87972 0.00001 0.00000 0.00135 0.00135 1.88107 A21 1.97185 0.00029 0.00000 0.00194 0.00194 1.97379 A22 1.86202 -0.00001 0.00000 -0.00158 -0.00158 1.86043 A23 1.92329 -0.00013 0.00000 -0.00130 -0.00130 1.92199 A24 1.92326 -0.00013 0.00000 -0.00066 -0.00066 1.92260 A25 1.93628 0.00014 0.00000 0.00080 0.00080 1.93709 A26 1.93742 0.00012 0.00000 0.00056 0.00056 1.93798 A27 1.93239 0.00025 0.00000 0.00213 0.00213 1.93451 A28 1.88584 -0.00014 0.00000 -0.00116 -0.00116 1.88468 A29 1.88488 -0.00019 0.00000 -0.00107 -0.00107 1.88381 A30 1.88507 -0.00020 0.00000 -0.00144 -0.00144 1.88364 A31 1.90669 0.00088 -0.00001 0.00433 0.00431 1.91100 A32 1.74958 0.00136 -0.00002 0.01146 0.01145 1.76102 A33 1.96324 0.00045 -0.00001 0.00621 0.00620 1.96944 D1 -0.96545 0.00010 -0.00001 0.00888 0.00887 -0.95658 D2 1.12639 0.00022 -0.00001 0.00939 0.00938 1.13577 D3 -3.00756 -0.00018 -0.00001 0.00784 0.00783 -2.99972 D4 -3.07470 0.00005 -0.00001 0.00780 0.00779 -3.06690 D5 -0.98286 0.00018 0.00000 0.00832 0.00831 -0.97455 D6 1.16638 -0.00023 -0.00001 0.00677 0.00676 1.17314 D7 1.11543 0.00007 -0.00001 0.00845 0.00844 1.12387 D8 -3.07592 0.00020 -0.00001 0.00896 0.00896 -3.06696 D9 -0.92667 -0.00021 -0.00001 0.00742 0.00740 -0.91927 D10 3.12424 -0.00002 0.00003 0.03399 0.03403 -3.12492 D11 -0.98848 -0.00009 0.00004 0.03142 0.03146 -0.95702 D12 1.09790 0.00064 0.00003 0.04249 0.04251 1.14041 D13 -1.02760 0.00005 0.00004 0.03501 0.03504 -0.99256 D14 1.14287 -0.00002 0.00004 0.03243 0.03248 1.17534 D15 -3.05394 0.00071 0.00003 0.04350 0.04353 -3.01041 D16 1.04865 -0.00011 0.00004 0.03192 0.03197 1.08062 D17 -3.06406 -0.00018 0.00005 0.02935 0.02940 -3.03466 D18 -0.97768 0.00054 0.00004 0.04041 0.04045 -0.93723 D19 3.06578 0.00016 0.00003 0.01106 0.01109 3.07687 D20 1.00580 0.00025 0.00002 0.01041 0.01043 1.01623 D21 -1.04356 0.00074 0.00002 0.01470 0.01472 -1.02884 D22 1.21433 -0.00001 -0.00001 0.00884 0.00884 1.22317 D23 -0.79818 0.00002 -0.00001 0.00993 0.00993 -0.78825 D24 -2.92631 -0.00002 -0.00001 0.00857 0.00857 -2.91774 D25 -2.91352 -0.00001 -0.00001 0.00547 0.00546 -2.90806 D26 1.35715 0.00002 -0.00001 0.00656 0.00655 1.36370 D27 -0.77098 -0.00001 -0.00001 0.00520 0.00519 -0.76578 D28 -0.90569 0.00004 0.00000 0.00275 0.00274 -0.90296 D29 -2.91821 0.00008 0.00000 0.00384 0.00383 -2.91438 D30 1.23685 0.00004 0.00000 0.00249 0.00247 1.23932 D31 1.45203 -0.00050 0.00001 -0.01585 -0.01584 1.43620 D32 -0.60758 0.00011 0.00001 -0.00789 -0.00789 -0.61547 D33 -2.66968 0.00016 0.00000 -0.00627 -0.00627 -2.67595 D34 1.05659 0.00002 0.00000 0.00423 0.00423 1.06082 D35 -1.04050 0.00004 0.00000 0.00478 0.00478 -1.03572 D36 -3.13404 0.00004 0.00000 0.00482 0.00481 -3.12923 D37 -3.09710 0.00008 0.00000 0.00478 0.00477 -3.09233 D38 1.08899 0.00009 0.00000 0.00533 0.00533 1.09432 D39 -1.00455 0.00009 0.00000 0.00537 0.00536 -0.99919 D40 -1.04687 -0.00010 0.00000 0.00165 0.00165 -1.04522 D41 3.13922 -0.00008 0.00000 0.00221 0.00221 3.14142 D42 1.04567 -0.00008 0.00000 0.00224 0.00224 1.04791 D43 1.70870 0.00009 -0.00004 -0.04757 -0.04761 1.66109 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.083289 0.001800 NO RMS Displacement 0.028162 0.001200 NO Predicted change in Energy=-8.919361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.019272 2.671660 0.590780 2 6 0 -0.799356 1.970739 0.740593 3 1 0 -0.726700 1.552219 1.743068 4 1 0 -1.735896 2.517834 0.658893 5 6 0 -0.760623 0.873952 -0.307650 6 1 0 -0.757643 1.307680 -1.314166 7 6 0 0.468111 -0.039580 -0.231363 8 1 0 0.410730 -0.777316 -1.030325 9 6 0 1.792961 0.698950 -0.278763 10 1 0 1.923481 1.249584 0.654084 11 1 0 1.731041 1.443999 -1.074645 12 6 0 2.982599 -0.222780 -0.514035 13 1 0 2.890549 -0.743612 -1.467725 14 1 0 3.058052 -0.972435 0.272677 15 1 0 3.913353 0.342162 -0.528990 16 8 0 -1.965764 0.156700 -0.120679 17 8 0 -2.076045 -0.851997 -1.114561 18 1 0 -1.715128 -1.614829 -0.641790 19 8 0 0.447567 -0.795349 1.009712 20 8 0 -0.308017 -1.852285 0.944841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088065 0.000000 3 H 1.771267 1.088758 0.000000 4 H 1.763211 1.087701 1.768142 0.000000 5 C 2.155729 1.517649 2.160242 2.141895 0.000000 6 H 2.468371 2.159496 3.067154 2.512849 1.095994 7 C 2.868484 2.567598 2.803530 3.491500 1.533019 8 H 3.831013 3.486011 3.796339 4.280126 2.149654 9 C 2.791713 3.062131 3.341341 4.079261 2.559736 10 H 2.377461 2.818048 2.881134 3.872921 2.875838 11 H 2.685320 3.158394 3.740549 4.022179 2.668637 12 C 4.287156 4.548495 4.690846 5.581301 3.906037 13 H 4.913834 5.085251 5.353926 6.046778 4.158527 14 H 4.755503 4.874508 4.781242 5.942481 4.281145 15 H 4.673790 5.145264 5.306277 6.169168 4.709336 16 O 3.282006 2.322291 2.637481 2.497104 1.414841 17 O 4.440124 3.611007 3.970773 3.823167 2.315241 18 H 4.785536 3.950433 4.085919 4.332564 2.686403 19 O 3.518394 3.046061 2.725397 3.983437 2.445758 20 O 4.549566 3.859877 3.521805 4.606359 3.034131 6 7 8 9 10 6 H 0.000000 7 C 2.118973 0.000000 8 H 2.406839 1.088984 0.000000 9 C 2.819254 1.517531 2.157491 0.000000 10 H 3.326531 2.136366 3.038745 1.091072 0.000000 11 H 2.503897 2.122998 2.584458 1.091952 1.750238 12 C 4.119700 2.536950 2.681151 1.523213 2.157333 13 H 4.188160 2.809352 2.518324 2.167790 3.067593 14 H 4.719801 2.798583 2.957059 2.167503 2.523904 15 H 4.833935 3.479080 3.711190 2.164711 2.486498 16 O 2.051517 2.444284 2.710640 3.800926 4.113499 17 O 2.538155 2.812969 2.489323 4.251259 4.851903 18 H 3.148004 2.723305 2.317685 4.218062 4.808703 19 O 3.357927 1.453230 2.040449 2.388134 2.546870 20 O 3.910326 2.296024 2.360812 3.524218 3.832194 11 12 13 14 15 11 H 0.000000 12 C 2.158433 0.000000 13 H 2.506914 1.090534 0.000000 14 H 3.068451 1.089307 1.763353 0.000000 15 H 2.504850 1.088892 1.762458 1.761356 0.000000 16 O 4.029089 4.978456 5.119460 5.164146 5.896196 17 O 4.446020 5.132877 4.980315 5.319576 6.135292 18 H 4.628161 4.901302 4.759564 4.902262 5.960062 19 O 3.317609 3.012645 3.479732 2.718311 3.958941 20 O 4.370534 3.951171 4.156976 3.543495 4.980736 16 17 18 19 20 16 O 0.000000 17 O 1.420364 0.000000 18 H 1.863515 0.967309 0.000000 19 O 2.829902 3.299146 2.841875 0.000000 20 O 2.814156 2.892687 2.133950 1.300856 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 0.034012 2.669332 0.604467 2 6 0 -0.788309 1.971817 0.749889 3 1 0 -0.718507 1.547452 1.750107 4 1 0 -1.721970 2.524154 0.670552 5 6 0 -0.754468 0.880595 -0.304315 6 1 0 -0.748554 1.319801 -1.308439 7 6 0 0.469507 -0.039641 -0.232199 8 1 0 0.408902 -0.772691 -1.035225 9 6 0 1.798163 0.692322 -0.274662 10 1 0 1.930851 1.237168 0.661273 11 1 0 1.740627 1.442022 -1.066495 12 6 0 2.983219 -0.234206 -0.514171 13 1 0 2.889168 -0.749334 -1.470760 14 1 0 3.054270 -0.988530 0.268476 15 1 0 3.916871 0.326021 -0.525406 16 8 0 -1.963406 0.168530 -0.122086 17 8 0 -2.078165 -0.834135 -1.121548 18 1 0 -1.721500 -1.601385 -0.652715 19 8 0 0.444210 -0.802071 1.004707 20 8 0 -0.316743 -1.854741 0.933541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1123991 1.2071825 0.9899637 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.2922675366 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2798804258 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001948 0.002931 0.004317 Ang= 0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866126103 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000234386 0.000017997 -0.000123451 2 6 0.000113393 -0.000521615 -0.000112842 3 1 -0.000005423 -0.000058166 0.000155313 4 1 -0.000161362 -0.000042023 -0.000040049 5 6 -0.000459350 0.000475699 -0.000062957 6 1 0.000218659 0.000111635 -0.000071751 7 6 0.000170058 -0.000395958 -0.000542699 8 1 0.000075511 0.000062280 -0.000375834 9 6 -0.000170181 -0.000391664 0.000406572 10 1 -0.000099894 0.000158859 0.000167143 11 1 -0.000238331 -0.000041431 -0.000060577 12 6 -0.000290686 -0.000081309 -0.000019677 13 1 -0.000012803 -0.000054360 -0.000103190 14 1 0.000005565 -0.000088223 0.000106919 15 1 0.000011052 0.000137285 0.000019740 16 8 0.000013074 -0.000701578 0.000163194 17 8 -0.000790001 0.001494982 -0.001675939 18 1 0.000265301 -0.000545261 0.001301609 19 8 0.001017559 0.000775767 0.000857128 20 8 0.000103473 -0.000312913 0.000011350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675939 RMS 0.000463845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422486 RMS 0.000413895 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 3 2 4 5 6 7 DE= -1.01D-05 DEPred=-8.92D-05 R= 1.14D-01 Trust test= 1.14D-01 RLast= 1.28D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00320 0.00400 0.00409 0.00453 0.00802 Eigenvalues --- 0.01580 0.02933 0.03495 0.03936 0.04182 Eigenvalues --- 0.04810 0.04988 0.05446 0.05494 0.05513 Eigenvalues --- 0.05598 0.05760 0.07603 0.08052 0.08457 Eigenvalues --- 0.12258 0.15771 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16489 0.17418 0.18466 Eigenvalues --- 0.19658 0.21719 0.22309 0.25968 0.27657 Eigenvalues --- 0.29161 0.29678 0.30471 0.31300 0.33658 Eigenvalues --- 0.33891 0.34023 0.34087 0.34189 0.34249 Eigenvalues --- 0.34298 0.34340 0.34445 0.35337 0.37121 Eigenvalues --- 0.38572 0.41872 0.51852 0.58538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.65721209D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49751 0.39879 0.10370 Iteration 1 RMS(Cart)= 0.01640036 RMS(Int)= 0.00017983 Iteration 2 RMS(Cart)= 0.00018017 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05615 0.00020 -0.00055 0.00107 0.00052 2.05666 R2 2.05745 0.00016 -0.00077 0.00115 0.00038 2.05783 R3 2.05546 0.00012 -0.00079 0.00116 0.00037 2.05583 R4 2.86794 -0.00053 -0.00226 0.00137 -0.00089 2.86706 R5 2.07113 0.00011 -0.00100 0.00131 0.00031 2.07144 R6 2.89699 0.00062 -0.00225 0.00262 0.00037 2.89736 R7 2.67366 0.00028 -0.00012 0.00044 0.00032 2.67398 R8 2.05788 0.00023 -0.00092 0.00153 0.00060 2.05849 R9 2.86772 -0.00089 -0.00282 0.00141 -0.00141 2.86631 R10 2.74621 0.00049 0.00025 0.00015 0.00040 2.74660 R11 2.06183 0.00021 -0.00080 0.00136 0.00056 2.06239 R12 2.06349 0.00003 -0.00074 0.00093 0.00020 2.06369 R13 2.87845 -0.00017 -0.00188 0.00177 -0.00011 2.87834 R14 2.06081 0.00012 -0.00084 0.00120 0.00036 2.06118 R15 2.05849 0.00014 -0.00084 0.00123 0.00039 2.05888 R16 2.05771 0.00008 -0.00080 0.00111 0.00031 2.05801 R17 2.68410 -0.00037 0.00106 -0.00143 -0.00037 2.68373 R18 1.82795 0.00117 -0.00062 0.00178 0.00116 1.82911 R19 2.45826 0.00019 -0.00013 0.00089 0.00076 2.45903 A1 1.90096 0.00007 0.00042 -0.00027 0.00015 1.90111 A2 1.88962 0.00017 0.00069 0.00004 0.00073 1.89035 A3 1.92970 -0.00021 -0.00062 -0.00048 -0.00110 1.92859 A4 1.89649 0.00002 0.00076 -0.00060 0.00016 1.89665 A5 1.93527 0.00006 -0.00076 0.00113 0.00037 1.93564 A6 1.91091 -0.00011 -0.00042 0.00015 -0.00027 1.91064 A7 1.92664 0.00038 -0.00009 0.00020 0.00011 1.92676 A8 2.00065 -0.00107 -0.00184 -0.00061 -0.00244 1.99821 A9 1.82694 -0.00021 -0.00064 0.00002 -0.00062 1.82632 A10 1.85391 0.00004 0.00059 -0.00086 -0.00028 1.85363 A11 1.90107 -0.00036 -0.00051 0.00121 0.00070 1.90176 A12 1.95417 0.00124 0.00250 0.00017 0.00268 1.95685 A13 1.90176 0.00010 0.00185 -0.00024 0.00161 1.90337 A14 1.99126 -0.00057 -0.00218 -0.00068 -0.00286 1.98840 A15 1.91886 0.00100 0.00087 0.00056 0.00143 1.92028 A16 1.93134 0.00021 0.00066 -0.00005 0.00060 1.93194 A17 1.84783 0.00030 0.00208 0.00141 0.00349 1.85132 A18 1.86723 -0.00098 -0.00304 -0.00083 -0.00387 1.86336 A19 1.90005 0.00002 -0.00009 0.00013 0.00004 1.90009 A20 1.88107 -0.00013 -0.00054 -0.00061 -0.00115 1.87992 A21 1.97379 -0.00017 -0.00080 0.00021 -0.00060 1.97319 A22 1.86043 -0.00002 0.00069 -0.00047 0.00022 1.86065 A23 1.92199 0.00012 0.00054 0.00028 0.00082 1.92281 A24 1.92260 0.00018 0.00027 0.00040 0.00067 1.92327 A25 1.93709 0.00003 -0.00038 0.00057 0.00019 1.93728 A26 1.93798 0.00001 -0.00027 0.00039 0.00012 1.93810 A27 1.93451 -0.00017 -0.00085 0.00013 -0.00072 1.93380 A28 1.88468 0.00000 0.00049 -0.00034 0.00015 1.88484 A29 1.88381 0.00006 0.00047 -0.00032 0.00015 1.88395 A30 1.88364 0.00006 0.00062 -0.00048 0.00013 1.88377 A31 1.91100 0.00035 -0.00106 -0.00006 -0.00112 1.90989 A32 1.76102 -0.00142 -0.00425 -0.00150 -0.00575 1.75527 A33 1.96944 0.00026 -0.00203 0.00025 -0.00178 1.96766 D1 -0.95658 0.00001 -0.00358 0.00299 -0.00059 -0.95717 D2 1.13577 -0.00039 -0.00415 0.00160 -0.00255 1.13322 D3 -2.99972 0.00036 -0.00258 0.00146 -0.00112 -3.00084 D4 -3.06690 0.00002 -0.00318 0.00290 -0.00028 -3.06718 D5 -0.97455 -0.00039 -0.00376 0.00151 -0.00225 -0.97680 D6 1.17314 0.00037 -0.00219 0.00137 -0.00081 1.17232 D7 1.12387 0.00002 -0.00338 0.00284 -0.00054 1.12334 D8 -3.06696 -0.00038 -0.00395 0.00145 -0.00250 -3.06946 D9 -0.91927 0.00037 -0.00238 0.00131 -0.00107 -0.92034 D10 -3.12492 0.00015 -0.02012 0.00147 -0.01865 3.13962 D11 -0.95702 0.00010 -0.01940 0.00073 -0.01867 -0.97569 D12 1.14041 -0.00082 -0.02417 -0.00039 -0.02456 1.11585 D13 -0.99256 -0.00001 -0.02097 0.00072 -0.02025 -1.01280 D14 1.17534 -0.00006 -0.02025 -0.00002 -0.02027 1.15507 D15 -3.01041 -0.00099 -0.02502 -0.00114 -0.02616 -3.03657 D16 1.08062 0.00026 -0.01983 0.00175 -0.01808 1.06254 D17 -3.03466 0.00022 -0.01912 0.00101 -0.01811 -3.05277 D18 -0.93723 -0.00071 -0.02388 -0.00012 -0.02399 -0.96123 D19 3.07687 -0.00012 -0.00793 0.00295 -0.00498 3.07189 D20 1.01623 -0.00028 -0.00724 0.00212 -0.00512 1.01111 D21 -1.02884 -0.00084 -0.00913 0.00232 -0.00681 -1.03565 D22 1.22317 0.00004 -0.00347 -0.00114 -0.00461 1.21856 D23 -0.78825 0.00012 -0.00394 -0.00033 -0.00428 -0.79253 D24 -2.91774 0.00010 -0.00339 -0.00055 -0.00394 -2.92168 D25 -2.90806 -0.00008 -0.00214 -0.00200 -0.00413 -2.91220 D26 1.36370 0.00000 -0.00261 -0.00119 -0.00380 1.35990 D27 -0.76578 -0.00002 -0.00206 -0.00140 -0.00346 -0.76925 D28 -0.90296 -0.00016 -0.00103 -0.00082 -0.00185 -0.90481 D29 -2.91438 -0.00008 -0.00151 -0.00001 -0.00152 -2.91590 D30 1.23932 -0.00010 -0.00095 -0.00023 -0.00118 1.23814 D31 1.43620 0.00069 0.00727 0.00822 0.01549 1.45169 D32 -0.61547 -0.00011 0.00347 0.00743 0.01090 -0.60458 D33 -2.67595 -0.00003 0.00316 0.00719 0.01035 -2.66559 D34 1.06082 -0.00004 -0.00186 0.00156 -0.00030 1.06052 D35 -1.03572 -0.00007 -0.00205 0.00136 -0.00070 -1.03642 D36 -3.12923 -0.00005 -0.00209 0.00162 -0.00047 -3.12970 D37 -3.09233 -0.00004 -0.00215 0.00208 -0.00007 -3.09240 D38 1.09432 -0.00007 -0.00234 0.00187 -0.00047 1.09385 D39 -0.99919 -0.00005 -0.00237 0.00214 -0.00023 -0.99943 D40 -1.04522 0.00012 -0.00082 0.00192 0.00110 -1.04413 D41 3.14142 0.00009 -0.00101 0.00171 0.00070 -3.14106 D42 1.04791 0.00011 -0.00104 0.00197 0.00093 1.04884 D43 1.66109 0.00056 0.02772 0.01075 0.03847 1.69956 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.069041 0.001800 NO RMS Displacement 0.016463 0.001200 NO Predicted change in Energy=-5.681599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.021088 2.661287 0.608791 2 6 0 -0.801540 1.962450 0.748042 3 1 0 -0.737674 1.536525 1.748211 4 1 0 -1.735899 2.513149 0.663051 5 6 0 -0.758335 0.873737 -0.307739 6 1 0 -0.746786 1.314901 -1.311133 7 6 0 0.469965 -0.040420 -0.228087 8 1 0 0.410370 -0.785963 -1.020045 9 6 0 1.792559 0.699771 -0.287255 10 1 0 1.923657 1.262725 0.638477 11 1 0 1.726414 1.434381 -1.092586 12 6 0 2.982969 -0.223056 -0.513775 13 1 0 2.889632 -0.756095 -1.460793 14 1 0 3.061727 -0.962642 0.282373 15 1 0 3.912565 0.343779 -0.538034 16 8 0 -1.966889 0.158635 -0.133729 17 8 0 -2.075347 -0.837659 -1.139968 18 1 0 -1.751663 -1.612371 -0.658383 19 8 0 0.459334 -0.780417 1.022825 20 8 0 -0.283602 -1.847423 0.969714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088339 0.000000 3 H 1.771747 1.088957 0.000000 4 H 1.764056 1.087897 1.768564 0.000000 5 C 2.154730 1.517180 2.160241 2.141433 0.000000 6 H 2.467487 2.159287 3.067374 2.512279 1.096156 7 C 2.863752 2.565354 2.801946 3.490083 1.533215 8 H 3.832516 3.485489 3.791463 4.280587 2.151245 9 C 2.790797 3.065216 3.353409 4.079392 2.556901 10 H 2.361487 2.815727 2.896404 3.867365 2.870490 11 H 2.703353 3.171328 3.761952 4.029096 2.665387 12 C 4.283961 4.548750 4.696369 5.580273 3.904198 13 H 4.918355 5.088633 5.358279 6.049315 4.158551 14 H 4.741824 4.868043 4.778071 5.936603 4.279415 15 H 4.672220 5.147511 5.317356 6.168786 4.706506 16 O 3.281259 2.321488 2.636522 2.496388 1.415010 17 O 4.437998 3.609402 3.970856 3.820212 2.314304 18 H 4.797137 3.957285 4.090894 4.332014 2.700071 19 O 3.494110 3.031275 2.706886 3.974426 2.447313 20 O 4.533384 3.851303 3.501906 4.606278 3.043349 6 7 8 9 10 6 H 0.000000 7 C 2.119048 0.000000 8 H 2.416065 1.089304 0.000000 9 C 2.806240 1.516785 2.157505 0.000000 10 H 3.306806 2.135963 3.039383 1.091368 0.000000 11 H 2.485711 2.121571 2.582085 1.092056 1.750699 12 C 4.112440 2.535776 2.681685 1.523154 2.158094 13 H 4.187476 2.808299 2.518311 2.168019 3.068497 14 H 4.715001 2.797909 2.959257 2.167690 2.524732 15 H 4.821858 3.477811 3.711337 2.164266 2.486844 16 O 2.052287 2.446791 2.707246 3.801295 4.117240 17 O 2.535328 2.818817 2.489145 4.248706 4.854535 18 H 3.163033 2.755325 2.342677 4.247969 4.843139 19 O 3.360422 1.453440 2.043464 2.384272 2.542910 20 O 3.926461 2.295180 2.359541 3.518325 3.828150 11 12 13 14 15 11 H 0.000000 12 C 2.158947 0.000000 13 H 2.507357 1.090727 0.000000 14 H 3.069087 1.089514 1.763776 0.000000 15 H 2.505234 1.089055 1.762839 1.761740 0.000000 16 O 4.023360 4.979078 5.116994 5.168886 5.896246 17 O 4.429199 5.133850 4.976002 5.331811 6.132961 18 H 4.644163 4.936380 4.787347 4.947312 5.993704 19 O 3.314481 3.006746 3.474953 2.711812 3.952834 20 O 4.366176 3.938247 4.143401 3.527960 4.968148 16 17 18 19 20 16 O 0.000000 17 O 1.420170 0.000000 18 H 1.859582 0.967922 0.000000 19 O 2.847103 3.332500 2.899502 0.000000 20 O 2.841709 2.946308 2.204801 1.301260 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 0.019838 2.653217 0.634611 2 6 0 -0.801775 1.952461 0.770161 3 1 0 -0.733503 1.516448 1.765681 4 1 0 -1.736818 2.503377 0.694630 5 6 0 -0.762271 0.874549 -0.296788 6 1 0 -0.755150 1.325882 -1.295691 7 6 0 0.466913 -0.039559 -0.231502 8 1 0 0.404499 -0.777065 -1.030734 9 6 0 1.788793 0.702066 -0.288621 10 1 0 1.923376 1.255682 0.642229 11 1 0 1.718860 1.444769 -1.086171 12 6 0 2.978824 -0.217629 -0.529418 13 1 0 2.881895 -0.741089 -1.481406 14 1 0 3.061336 -0.965205 0.258847 15 1 0 3.907962 0.350037 -0.551766 16 8 0 -1.969652 0.156920 -0.125052 17 8 0 -2.081661 -0.829181 -1.140897 18 1 0 -1.755507 -1.608527 -0.668543 19 8 0 0.461920 -0.792221 1.011866 20 8 0 -0.280570 -1.859124 0.950998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1048671 1.2001814 0.9921194 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.8087862372 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.7963794648 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.14D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001587 -0.001945 -0.003300 Ang= -0.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866172639 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005280 -0.000004951 -0.000022127 2 6 0.000037599 -0.000086991 -0.000024807 3 1 0.000003657 -0.000005652 -0.000027113 4 1 -0.000005972 -0.000017213 0.000001731 5 6 -0.000026920 0.000115232 0.000070202 6 1 0.000023724 -0.000013211 0.000029151 7 6 0.000081770 -0.000158516 -0.000035972 8 1 -0.000063427 0.000037765 0.000049002 9 6 0.000039668 0.000003199 0.000034157 10 1 0.000002680 -0.000022287 -0.000016117 11 1 0.000003595 -0.000013790 -0.000012220 12 6 -0.000097948 0.000014089 -0.000000886 13 1 -0.000013558 0.000016983 0.000013254 14 1 -0.000016306 0.000016026 -0.000005004 15 1 -0.000022994 0.000018679 0.000006417 16 8 0.000070831 0.000177318 0.000166338 17 8 -0.000019049 -0.000205442 -0.000038784 18 1 0.000119975 -0.000042952 -0.000049054 19 8 0.000151869 0.000255438 0.000002802 20 8 -0.000274475 -0.000083722 -0.000140968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274475 RMS 0.000082249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441272 RMS 0.000106342 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 3 2 4 5 6 7 8 DE= -4.65D-05 DEPred=-5.68D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 2.1213D-01 2.3839D-01 Trust test= 8.19D-01 RLast= 7.95D-02 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00320 0.00399 0.00408 0.00455 0.00874 Eigenvalues --- 0.01651 0.03100 0.03500 0.03977 0.04305 Eigenvalues --- 0.04813 0.04915 0.05480 0.05495 0.05516 Eigenvalues --- 0.05601 0.05764 0.07580 0.08101 0.08456 Eigenvalues --- 0.12250 0.15831 0.15994 0.16000 0.16000 Eigenvalues --- 0.16002 0.16042 0.16359 0.17402 0.18649 Eigenvalues --- 0.19691 0.21855 0.22346 0.27258 0.28568 Eigenvalues --- 0.29314 0.29827 0.30607 0.31324 0.33659 Eigenvalues --- 0.33893 0.34025 0.34089 0.34189 0.34252 Eigenvalues --- 0.34297 0.34337 0.34430 0.35261 0.37453 Eigenvalues --- 0.38751 0.42150 0.51072 0.58659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.31922578D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.72056 0.18655 0.11435 -0.02147 Iteration 1 RMS(Cart)= 0.00307202 RMS(Int)= 0.00000949 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 0.00000 -0.00023 0.00029 0.00007 2.05673 R2 2.05783 -0.00002 -0.00026 0.00026 0.00000 2.05783 R3 2.05583 0.00000 -0.00025 0.00028 0.00003 2.05586 R4 2.86706 -0.00014 -0.00029 -0.00009 -0.00039 2.86667 R5 2.07144 -0.00003 -0.00030 0.00026 -0.00004 2.07140 R6 2.89736 -0.00022 -0.00074 0.00056 -0.00018 2.89718 R7 2.67398 -0.00010 -0.00010 0.00015 0.00005 2.67403 R8 2.05849 -0.00006 -0.00034 0.00025 -0.00010 2.05839 R9 2.86631 -0.00007 -0.00028 -0.00007 -0.00035 2.86596 R10 2.74660 -0.00020 -0.00002 -0.00015 -0.00017 2.74644 R11 2.06239 -0.00002 -0.00030 0.00029 -0.00001 2.06238 R12 2.06369 0.00000 -0.00019 0.00022 0.00003 2.06372 R13 2.87834 -0.00016 -0.00038 -0.00001 -0.00039 2.87795 R14 2.06118 -0.00002 -0.00026 0.00026 0.00000 2.06117 R15 2.05888 -0.00001 -0.00027 0.00028 0.00001 2.05890 R16 2.05801 -0.00001 -0.00024 0.00025 0.00002 2.05803 R17 2.68373 0.00023 0.00047 0.00016 0.00062 2.68435 R18 1.82911 0.00005 -0.00042 0.00082 0.00040 1.82950 R19 2.45903 0.00023 -0.00008 0.00047 0.00039 2.45942 A1 1.90111 0.00002 0.00006 0.00008 0.00013 1.90124 A2 1.89035 0.00002 -0.00001 0.00014 0.00014 1.89049 A3 1.92859 -0.00003 0.00008 -0.00018 -0.00009 1.92850 A4 1.89665 0.00001 0.00015 -0.00014 0.00002 1.89667 A5 1.93564 -0.00002 -0.00026 0.00019 -0.00006 1.93558 A6 1.91064 -0.00001 -0.00002 -0.00010 -0.00012 1.91052 A7 1.92676 -0.00005 0.00005 0.00026 0.00031 1.92707 A8 1.99821 0.00012 0.00027 -0.00047 -0.00020 1.99801 A9 1.82632 0.00014 -0.00004 0.00025 0.00021 1.82653 A10 1.85363 0.00003 0.00026 -0.00017 0.00010 1.85373 A11 1.90176 0.00010 -0.00013 0.00061 0.00049 1.90225 A12 1.95685 -0.00033 -0.00045 -0.00042 -0.00086 1.95598 A13 1.90337 -0.00005 -0.00006 -0.00017 -0.00022 1.90315 A14 1.98840 0.00013 0.00028 -0.00006 0.00022 1.98862 A15 1.92028 -0.00026 -0.00029 -0.00060 -0.00089 1.91939 A16 1.93194 0.00000 0.00016 0.00037 0.00053 1.93246 A17 1.85132 0.00001 -0.00052 0.00078 0.00026 1.85158 A18 1.86336 0.00016 0.00037 -0.00027 0.00010 1.86346 A19 1.90009 0.00002 -0.00002 0.00007 0.00005 1.90015 A20 1.87992 0.00002 0.00017 -0.00029 -0.00012 1.87980 A21 1.97319 -0.00006 -0.00005 -0.00022 -0.00027 1.97292 A22 1.86065 0.00000 0.00011 0.00006 0.00017 1.86082 A23 1.92281 0.00001 -0.00008 0.00022 0.00013 1.92294 A24 1.92327 0.00001 -0.00011 0.00017 0.00005 1.92333 A25 1.93728 -0.00001 -0.00013 0.00012 -0.00001 1.93726 A26 1.93810 -0.00002 -0.00009 0.00003 -0.00006 1.93804 A27 1.93380 -0.00003 -0.00004 -0.00021 -0.00025 1.93355 A28 1.88484 0.00002 0.00008 0.00003 0.00011 1.88495 A29 1.88395 0.00002 0.00007 0.00005 0.00012 1.88408 A30 1.88377 0.00002 0.00012 -0.00002 0.00009 1.88387 A31 1.90989 -0.00019 -0.00032 0.00050 0.00018 1.91007 A32 1.75527 0.00009 0.00023 -0.00029 -0.00005 1.75522 A33 1.96766 -0.00044 -0.00030 -0.00067 -0.00098 1.96668 D1 -0.95717 0.00003 -0.00084 0.00232 0.00148 -0.95569 D2 1.13322 0.00011 -0.00027 0.00197 0.00170 1.13491 D3 -3.00084 -0.00013 -0.00069 0.00134 0.00064 -3.00020 D4 -3.06718 0.00003 -0.00080 0.00221 0.00141 -3.06577 D5 -0.97680 0.00011 -0.00023 0.00186 0.00163 -0.97517 D6 1.17232 -0.00013 -0.00065 0.00123 0.00058 1.17290 D7 1.12334 0.00003 -0.00081 0.00232 0.00151 1.12485 D8 -3.06946 0.00012 -0.00025 0.00198 0.00173 -3.06773 D9 -0.92034 -0.00013 -0.00067 0.00134 0.00068 -0.91967 D10 3.13962 -0.00005 0.00267 -0.00187 0.00080 3.14042 D11 -0.97569 0.00001 0.00304 -0.00156 0.00148 -0.97421 D12 1.11585 0.00011 0.00349 -0.00238 0.00112 1.11697 D13 -1.01280 -0.00002 0.00310 -0.00196 0.00114 -1.01166 D14 1.15507 0.00004 0.00346 -0.00164 0.00182 1.15689 D15 -3.03657 0.00014 0.00392 -0.00246 0.00146 -3.03511 D16 1.06254 -0.00006 0.00286 -0.00155 0.00131 1.06385 D17 -3.05277 -0.00001 0.00323 -0.00124 0.00199 -3.05078 D18 -0.96123 0.00010 0.00368 -0.00205 0.00163 -0.95960 D19 3.07189 0.00009 0.00085 0.00156 0.00241 3.07430 D20 1.01111 0.00003 0.00088 0.00083 0.00170 1.01281 D21 -1.03565 0.00013 0.00089 0.00089 0.00179 -1.03386 D22 1.21856 -0.00005 0.00026 -0.00102 -0.00075 1.21781 D23 -0.79253 -0.00007 0.00006 -0.00097 -0.00092 -0.79345 D24 -2.92168 -0.00006 0.00011 -0.00084 -0.00072 -2.92240 D25 -2.91220 -0.00001 0.00052 -0.00099 -0.00047 -2.91267 D26 1.35990 -0.00003 0.00031 -0.00095 -0.00063 1.35926 D27 -0.76925 -0.00002 0.00037 -0.00081 -0.00044 -0.76969 D28 -0.90481 0.00009 0.00019 -0.00003 0.00016 -0.90465 D29 -2.91590 0.00007 -0.00002 0.00001 0.00000 -2.91590 D30 1.23814 0.00008 0.00004 0.00015 0.00019 1.23833 D31 1.45169 -0.00019 -0.00272 -0.00523 -0.00794 1.44375 D32 -0.60458 -0.00001 -0.00221 -0.00516 -0.00737 -0.61194 D33 -2.66559 -0.00009 -0.00231 -0.00584 -0.00815 -2.67374 D34 1.06052 0.00000 -0.00036 0.00042 0.00006 1.06058 D35 -1.03642 0.00000 -0.00032 0.00028 -0.00004 -1.03646 D36 -3.12970 0.00000 -0.00039 0.00043 0.00004 -3.12966 D37 -3.09240 0.00000 -0.00048 0.00052 0.00004 -3.09236 D38 1.09385 -0.00001 -0.00043 0.00038 -0.00006 1.09379 D39 -0.99943 0.00000 -0.00050 0.00052 0.00002 -0.99941 D40 -1.04413 0.00001 -0.00046 0.00082 0.00036 -1.04376 D41 -3.14106 0.00001 -0.00042 0.00069 0.00027 -3.14080 D42 1.04884 0.00001 -0.00049 0.00083 0.00035 1.04919 D43 1.69956 -0.00021 -0.00711 0.00005 -0.00706 1.69250 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.017710 0.001800 NO RMS Displacement 0.003070 0.001200 NO Predicted change in Energy=-3.597172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.020965 2.661867 0.607236 2 6 0 -0.800691 1.962132 0.747985 3 1 0 -0.734456 1.535913 1.747876 4 1 0 -1.735877 2.511756 0.664918 5 6 0 -0.758396 0.873924 -0.308061 6 1 0 -0.747774 1.315109 -1.311435 7 6 0 0.469895 -0.040173 -0.229413 8 1 0 0.410020 -0.784885 -1.022060 9 6 0 1.792436 0.699847 -0.287155 10 1 0 1.923049 1.262088 0.639074 11 1 0 1.726808 1.434943 -1.092107 12 6 0 2.982482 -0.223111 -0.513648 13 1 0 2.889532 -0.755332 -1.461163 14 1 0 3.060472 -0.963298 0.282026 15 1 0 3.912173 0.343631 -0.536833 16 8 0 -1.966183 0.157808 -0.132670 17 8 0 -2.073997 -0.840564 -1.137382 18 1 0 -1.743104 -1.612889 -0.656442 19 8 0 0.458164 -0.780971 1.020911 20 8 0 -0.292974 -1.842500 0.968302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088374 0.000000 3 H 1.771862 1.088959 0.000000 4 H 1.764186 1.087915 1.768591 0.000000 5 C 2.154509 1.516977 2.160018 2.141179 0.000000 6 H 2.466984 2.159317 3.067297 2.512823 1.096137 7 C 2.864007 2.564941 2.800746 3.489641 1.533121 8 H 3.832241 3.484966 3.790577 4.280025 2.150963 9 C 2.790621 3.064178 3.350454 4.079025 2.556850 10 H 2.361846 2.814371 2.892534 3.866533 2.870171 11 H 2.702408 3.170508 3.759457 4.029497 2.665654 12 C 4.283697 4.547462 4.693004 5.579555 3.903835 13 H 4.917743 5.087504 5.355467 6.048842 4.158305 14 H 4.741960 4.866604 4.774542 5.935282 4.278708 15 H 4.671682 5.146007 5.313435 6.168098 4.706141 16 O 3.281238 2.321532 2.636812 2.496048 1.415038 17 O 4.438421 3.609851 3.970734 3.821081 2.314746 18 H 4.793992 3.954913 4.088162 4.331136 2.697269 19 O 3.495054 3.030482 2.705323 3.972732 2.446399 20 O 4.529707 3.844677 3.495185 4.597125 3.037216 6 7 8 9 10 6 H 0.000000 7 C 2.119027 0.000000 8 H 2.415409 1.089253 0.000000 9 C 2.807197 1.516600 2.157681 0.000000 10 H 3.307656 2.135839 3.039527 1.091364 0.000000 11 H 2.487171 2.121329 2.581952 1.092071 1.750821 12 C 4.113076 2.535222 2.681723 1.522945 2.158005 13 H 4.187975 2.807722 2.518266 2.167824 3.068399 14 H 4.715187 2.797288 2.959286 2.167472 2.524590 15 H 4.822746 3.477224 3.711344 2.163912 2.486551 16 O 2.052644 2.446023 2.706663 3.800642 4.115962 17 O 2.536944 2.817165 2.487315 4.247947 4.853176 18 H 3.161150 2.748301 2.335639 4.240892 4.835756 19 O 3.359713 1.453352 2.043543 2.384144 2.542789 20 O 3.921038 2.294532 2.360994 3.519749 3.828526 11 12 13 14 15 11 H 0.000000 12 C 2.158813 0.000000 13 H 2.507077 1.090726 0.000000 14 H 3.068951 1.089521 1.763853 0.000000 15 H 2.505017 1.089063 1.762924 1.761813 0.000000 16 O 4.023652 4.977904 5.116315 5.166828 5.895163 17 O 4.430136 5.132083 4.974808 5.328466 6.131656 18 H 4.638898 4.927783 4.779570 4.937311 5.985352 19 O 3.314299 3.006371 3.474608 2.711310 3.952401 20 O 4.366513 3.942995 4.148804 3.534059 4.972712 16 17 18 19 20 16 O 0.000000 17 O 1.420499 0.000000 18 H 1.859965 0.968132 0.000000 19 O 2.844207 3.327705 2.889842 0.000000 20 O 2.830725 2.934250 2.189839 1.301469 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 0.024931 2.654550 0.629574 2 6 0 -0.797171 1.954627 0.766737 3 1 0 -0.728350 1.519534 1.762623 4 1 0 -1.731912 2.506126 0.691450 5 6 0 -0.759567 0.875712 -0.298977 6 1 0 -0.751523 1.325704 -1.298456 7 6 0 0.467799 -0.040572 -0.232239 8 1 0 0.404495 -0.778198 -1.031221 9 6 0 1.791094 0.698280 -0.287617 10 1 0 1.925321 1.252177 0.643112 11 1 0 1.723884 1.440519 -1.085854 12 6 0 2.979250 -0.224129 -0.525965 13 1 0 2.882656 -0.747867 -1.477832 14 1 0 3.058787 -0.971392 0.262913 15 1 0 3.909584 0.341637 -0.547078 16 8 0 -1.967710 0.159584 -0.126107 17 8 0 -2.079939 -0.829764 -1.139227 18 1 0 -1.748526 -1.606707 -0.666147 19 8 0 0.459038 -0.792340 1.011545 20 8 0 -0.293612 -1.852428 0.951950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1084278 1.2011804 0.9929745 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.0070233690 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.9946196578 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000814 0.000546 0.001098 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866176056 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000022585 -0.000006630 -0.000007825 2 6 0.000010545 -0.000014232 0.000002404 3 1 -0.000000835 0.000010438 -0.000023524 4 1 0.000010794 -0.000004430 0.000012678 5 6 -0.000079313 -0.000013021 -0.000006790 6 1 -0.000008586 -0.000007566 0.000014819 7 6 0.000048582 -0.000039311 0.000095464 8 1 0.000007283 0.000020808 0.000021476 9 6 -0.000004359 0.000006959 0.000000091 10 1 0.000000344 -0.000017271 -0.000023868 11 1 0.000010123 -0.000008835 0.000005135 12 6 0.000007719 0.000008997 -0.000002145 13 1 -0.000001536 0.000013392 0.000016780 14 1 -0.000002004 0.000014659 -0.000015853 15 1 -0.000006474 -0.000014572 -0.000002031 16 8 0.000010190 0.000055114 -0.000056128 17 8 -0.000018171 -0.000006575 0.000029223 18 1 0.000031341 0.000058829 0.000007336 19 8 0.000039467 0.000051789 -0.000101878 20 8 -0.000032524 -0.000108542 0.000034639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108542 RMS 0.000033134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119968 RMS 0.000029942 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -3.42D-06 DEPred=-3.60D-06 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 3.5676D-01 5.1005D-02 Trust test= 9.50D-01 RLast= 1.70D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00320 0.00384 0.00409 0.00456 0.00990 Eigenvalues --- 0.01430 0.03111 0.03501 0.03998 0.04289 Eigenvalues --- 0.04815 0.04989 0.05484 0.05518 0.05526 Eigenvalues --- 0.05603 0.05767 0.07574 0.08163 0.08435 Eigenvalues --- 0.12249 0.15786 0.15997 0.16000 0.16001 Eigenvalues --- 0.16006 0.16071 0.16317 0.17371 0.18682 Eigenvalues --- 0.19942 0.21911 0.22131 0.27233 0.28916 Eigenvalues --- 0.29256 0.29734 0.31182 0.32537 0.33670 Eigenvalues --- 0.33893 0.34024 0.34093 0.34191 0.34254 Eigenvalues --- 0.34295 0.34342 0.34439 0.36363 0.37948 Eigenvalues --- 0.41042 0.41814 0.50608 0.58182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.01985250D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.72521 0.19439 0.06822 0.02798 -0.01580 Iteration 1 RMS(Cart)= 0.00146851 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05673 -0.00002 -0.00006 0.00003 -0.00004 2.05669 R2 2.05783 -0.00003 -0.00005 0.00000 -0.00005 2.05778 R3 2.05586 -0.00001 -0.00006 0.00004 -0.00002 2.05584 R4 2.86667 -0.00003 0.00007 -0.00016 -0.00010 2.86657 R5 2.07140 -0.00002 -0.00005 0.00002 -0.00003 2.07136 R6 2.89718 0.00010 -0.00013 0.00047 0.00034 2.89751 R7 2.67403 -0.00008 -0.00004 -0.00007 -0.00011 2.67393 R8 2.05839 -0.00003 -0.00005 -0.00003 -0.00007 2.05832 R9 2.86596 0.00001 0.00007 -0.00010 -0.00002 2.86594 R10 2.74644 -0.00003 0.00004 -0.00013 -0.00009 2.74635 R11 2.06238 -0.00003 -0.00006 0.00000 -0.00006 2.06232 R12 2.06372 -0.00001 -0.00004 0.00002 -0.00002 2.06369 R13 2.87795 -0.00002 0.00004 -0.00012 -0.00008 2.87787 R14 2.06117 -0.00002 -0.00005 0.00000 -0.00005 2.06113 R15 2.05890 -0.00002 -0.00006 0.00002 -0.00004 2.05886 R16 2.05803 -0.00001 -0.00005 0.00002 -0.00003 2.05800 R17 2.68435 -0.00006 -0.00004 -0.00007 -0.00011 2.68424 R18 1.82950 -0.00003 -0.00021 0.00025 0.00004 1.82954 R19 2.45942 0.00011 -0.00010 0.00022 0.00012 2.45954 A1 1.90124 0.00001 -0.00003 0.00009 0.00006 1.90130 A2 1.89049 -0.00001 -0.00005 0.00001 -0.00004 1.89045 A3 1.92850 -0.00001 0.00005 -0.00006 -0.00001 1.92849 A4 1.89667 -0.00001 0.00003 -0.00007 -0.00004 1.89662 A5 1.93558 0.00000 -0.00004 0.00005 0.00001 1.93559 A6 1.91052 0.00001 0.00004 -0.00002 0.00002 1.91054 A7 1.92707 0.00000 -0.00005 -0.00004 -0.00009 1.92697 A8 1.99801 0.00000 0.00018 -0.00022 -0.00004 1.99796 A9 1.82653 -0.00002 -0.00007 0.00006 0.00000 1.82652 A10 1.85373 -0.00001 0.00004 -0.00015 -0.00011 1.85362 A11 1.90225 -0.00001 -0.00013 0.00001 -0.00012 1.90214 A12 1.95598 0.00004 0.00001 0.00035 0.00036 1.95634 A13 1.90315 0.00000 0.00000 -0.00002 -0.00002 1.90313 A14 1.98862 -0.00005 0.00006 -0.00018 -0.00012 1.98850 A15 1.91939 0.00007 0.00013 0.00028 0.00041 1.91980 A16 1.93246 0.00001 -0.00008 -0.00008 -0.00017 1.93230 A17 1.85158 -0.00003 -0.00027 0.00017 -0.00010 1.85148 A18 1.86346 -0.00001 0.00014 -0.00014 0.00001 1.86347 A19 1.90015 0.00000 -0.00001 0.00000 -0.00001 1.90014 A20 1.87980 0.00000 0.00009 -0.00006 0.00002 1.87982 A21 1.97292 0.00001 0.00007 -0.00004 0.00003 1.97295 A22 1.86082 0.00000 -0.00003 0.00005 0.00002 1.86084 A23 1.92294 -0.00001 -0.00007 0.00005 -0.00002 1.92292 A24 1.92333 -0.00001 -0.00005 0.00001 -0.00004 1.92329 A25 1.93726 -0.00001 -0.00002 -0.00001 -0.00003 1.93723 A26 1.93804 0.00000 0.00000 -0.00002 -0.00003 1.93802 A27 1.93355 0.00001 0.00007 -0.00001 0.00006 1.93361 A28 1.88495 0.00000 -0.00002 0.00002 0.00001 1.88496 A29 1.88408 0.00000 -0.00002 0.00003 0.00000 1.88408 A30 1.88387 0.00000 0.00000 -0.00001 -0.00001 1.88385 A31 1.91007 -0.00004 -0.00018 0.00036 0.00018 1.91025 A32 1.75522 -0.00008 0.00011 -0.00037 -0.00027 1.75495 A33 1.96668 0.00012 0.00017 0.00017 0.00034 1.96702 D1 -0.95569 0.00000 -0.00060 0.00171 0.00111 -0.95458 D2 1.13491 -0.00001 -0.00046 0.00133 0.00087 1.13579 D3 -3.00020 0.00002 -0.00039 0.00168 0.00130 -2.99891 D4 -3.06577 0.00000 -0.00057 0.00161 0.00104 -3.06474 D5 -0.97517 -0.00001 -0.00043 0.00123 0.00079 -0.97437 D6 1.17290 0.00002 -0.00036 0.00158 0.00122 1.17412 D7 1.12485 0.00000 -0.00061 0.00168 0.00107 1.12592 D8 -3.06773 -0.00001 -0.00047 0.00130 0.00083 -3.06690 D9 -0.91967 0.00002 -0.00039 0.00165 0.00125 -0.91841 D10 3.14042 0.00002 0.00132 0.00072 0.00205 -3.14072 D11 -0.97421 0.00000 0.00126 0.00046 0.00172 -0.97249 D12 1.11697 0.00000 0.00158 0.00037 0.00195 1.11892 D13 -1.01166 0.00001 0.00140 0.00043 0.00183 -1.00984 D14 1.15689 0.00000 0.00133 0.00017 0.00150 1.15839 D15 -3.03511 0.00000 0.00165 0.00007 0.00172 -3.03339 D16 1.06385 0.00002 0.00128 0.00054 0.00181 1.06567 D17 -3.05078 0.00000 0.00121 0.00028 0.00149 -3.04929 D18 -0.95960 0.00001 0.00153 0.00018 0.00171 -0.95788 D19 3.07430 0.00001 -0.00004 0.00065 0.00062 3.07492 D20 1.01281 0.00002 0.00012 0.00066 0.00078 1.01359 D21 -1.03386 0.00001 0.00014 0.00064 0.00078 -1.03309 D22 1.21781 0.00002 0.00032 -0.00023 0.00010 1.21790 D23 -0.79345 0.00002 0.00032 -0.00025 0.00007 -0.79338 D24 -2.92240 0.00002 0.00027 -0.00019 0.00008 -2.92232 D25 -2.91267 0.00000 0.00030 -0.00046 -0.00016 -2.91282 D26 1.35926 0.00000 0.00030 -0.00048 -0.00018 1.35908 D27 -0.76969 0.00000 0.00025 -0.00042 -0.00017 -0.76986 D28 -0.90465 -0.00003 0.00002 -0.00037 -0.00035 -0.90500 D29 -2.91590 -0.00003 0.00001 -0.00039 -0.00038 -2.91628 D30 1.23833 -0.00003 -0.00003 -0.00034 -0.00037 1.23796 D31 1.44375 0.00003 0.00123 -0.00041 0.00083 1.44457 D32 -0.61194 0.00001 0.00132 -0.00063 0.00069 -0.61125 D33 -2.67374 0.00001 0.00148 -0.00055 0.00093 -2.67281 D34 1.06058 0.00000 -0.00008 0.00014 0.00006 1.06063 D35 -1.03646 0.00000 -0.00004 0.00013 0.00009 -1.03637 D36 -3.12966 0.00000 -0.00008 0.00016 0.00008 -3.12958 D37 -3.09236 0.00000 -0.00010 0.00015 0.00005 -3.09231 D38 1.09379 0.00000 -0.00006 0.00014 0.00007 1.09387 D39 -0.99941 0.00000 -0.00010 0.00017 0.00007 -0.99934 D40 -1.04376 -0.00001 -0.00021 0.00024 0.00003 -1.04373 D41 -3.14080 0.00000 -0.00017 0.00023 0.00006 -3.14074 D42 1.04919 0.00000 -0.00021 0.00027 0.00006 1.04924 D43 1.69250 -0.00007 -0.00115 -0.00289 -0.00404 1.68846 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004655 0.001800 NO RMS Displacement 0.001468 0.001200 NO Predicted change in Energy=-4.455560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.020967 2.662709 0.604881 2 6 0 -0.800186 1.962720 0.747140 3 1 0 -0.732570 1.537200 1.747205 4 1 0 -1.735687 2.511907 0.664891 5 6 0 -0.758752 0.873881 -0.308217 6 1 0 -0.748462 1.314526 -1.311812 7 6 0 0.469607 -0.040437 -0.229729 8 1 0 0.410168 -0.784324 -1.023131 9 6 0 1.792105 0.699716 -0.286401 10 1 0 1.922337 1.261187 0.640309 11 1 0 1.726746 1.435444 -1.090780 12 6 0 2.982295 -0.222914 -0.513198 13 1 0 2.889743 -0.754310 -1.461185 14 1 0 3.059996 -0.963762 0.281860 15 1 0 3.911965 0.343869 -0.535517 16 8 0 -1.966756 0.158455 -0.131979 17 8 0 -2.075206 -0.841055 -1.135406 18 1 0 -1.741009 -1.612022 -0.654531 19 8 0 0.457685 -0.782620 1.019719 20 8 0 -0.292444 -1.844876 0.965839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088354 0.000000 3 H 1.771861 1.088931 0.000000 4 H 1.764136 1.087903 1.768530 0.000000 5 C 2.154441 1.516926 2.159963 2.141138 0.000000 6 H 2.466441 2.159193 3.067152 2.513104 1.096119 7 C 2.864411 2.565012 2.800436 3.489718 1.533299 8 H 3.831963 3.484978 3.790790 4.280100 2.151074 9 C 2.790100 3.063227 3.348271 4.078518 2.556889 10 H 2.362356 2.813484 2.889626 3.866011 2.870182 11 H 2.700209 3.168810 3.756694 4.028597 2.665606 12 C 4.283268 4.546714 4.691231 5.579113 3.903897 13 H 4.916760 5.086701 5.354059 6.048387 4.158348 14 H 4.742502 4.866393 4.773427 5.935113 4.278780 15 H 4.670909 5.144924 5.310985 6.167442 4.706184 16 O 3.281050 2.321445 2.637325 2.495422 1.414980 17 O 4.438344 3.609821 3.970921 3.820824 2.314800 18 H 4.792077 3.953303 4.086916 4.329860 2.695269 19 O 3.497585 3.032067 2.706937 3.973750 2.446860 20 O 4.532861 3.847520 3.498954 4.599464 3.038470 6 7 8 9 10 6 H 0.000000 7 C 2.119085 0.000000 8 H 2.414732 1.089214 0.000000 9 C 2.807835 1.516588 2.157521 0.000000 10 H 3.308593 2.135794 3.039376 1.091330 0.000000 11 H 2.487997 2.121328 2.581729 1.092060 1.750797 12 C 4.113399 2.535203 2.681613 1.522904 2.157927 13 H 4.187951 2.807696 2.518151 2.167745 3.068287 14 H 4.715372 2.797207 2.959187 2.167400 2.524510 15 H 4.823316 3.477214 3.711221 2.163906 2.486495 16 O 2.052498 2.446422 2.707906 3.800770 4.115519 17 O 2.537302 2.817324 2.488556 4.248633 4.853137 18 H 3.159406 2.745389 2.334205 4.238225 4.832395 19 O 3.359887 1.453305 2.043403 2.384102 2.542893 20 O 3.921410 2.294799 2.361024 3.519715 3.828688 11 12 13 14 15 11 H 0.000000 12 C 2.158740 0.000000 13 H 2.506948 1.090701 0.000000 14 H 3.068857 1.089499 1.763820 0.000000 15 H 2.505001 1.089048 1.762894 1.761776 0.000000 16 O 4.023923 4.978341 5.117179 5.167095 5.895471 17 O 4.431623 5.132987 4.976382 5.328602 6.132709 18 H 4.637099 4.925363 4.778099 4.934240 5.982958 19 O 3.314291 3.006120 3.474276 2.710954 3.952187 20 O 4.366613 3.942363 4.148023 3.533136 4.972095 16 17 18 19 20 16 O 0.000000 17 O 1.420439 0.000000 18 H 1.859734 0.968152 0.000000 19 O 2.844283 3.326186 2.885355 0.000000 20 O 2.832288 2.932767 2.185900 1.301532 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 0.025140 2.655679 0.627668 2 6 0 -0.796451 1.955469 0.766257 3 1 0 -0.726234 1.520946 1.762264 4 1 0 -1.731507 2.506531 0.691868 5 6 0 -0.759717 0.876053 -0.298908 6 1 0 -0.752021 1.325634 -1.298554 7 6 0 0.467719 -0.040457 -0.232463 8 1 0 0.404842 -0.777150 -1.032286 9 6 0 1.790972 0.698529 -0.286692 10 1 0 1.924829 1.251535 0.644580 11 1 0 1.724021 1.441496 -1.084258 12 6 0 2.979270 -0.223516 -0.525473 13 1 0 2.883064 -0.746305 -1.477872 14 1 0 3.058527 -0.971534 0.262687 15 1 0 3.909584 0.342288 -0.545661 16 8 0 -1.968070 0.160583 -0.125257 17 8 0 -2.080943 -0.829786 -1.137224 18 1 0 -1.746217 -1.605433 -0.664311 19 8 0 0.458780 -0.793758 1.010337 20 8 0 -0.292865 -1.854557 0.949338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1084306 1.2016625 0.9924529 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.0024634854 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.9900587511 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000218 -0.000078 0.000012 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866176390 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011518 -0.000000345 -0.000001053 2 6 0.000010767 -0.000004521 0.000014703 3 1 0.000000931 0.000004913 0.000001435 4 1 0.000002691 -0.000002172 0.000007713 5 6 -0.000054377 -0.000007944 -0.000010491 6 1 0.000014012 -0.000006310 -0.000002865 7 6 -0.000019294 -0.000027619 0.000025016 8 1 -0.000000095 -0.000002744 -0.000001967 9 6 0.000001451 0.000012986 0.000004407 10 1 -0.000000423 -0.000002308 -0.000007230 11 1 0.000000753 -0.000002852 0.000001955 12 6 0.000008677 -0.000002468 -0.000002272 13 1 0.000001001 0.000002220 0.000002186 14 1 0.000002493 0.000003017 -0.000007053 15 1 -0.000002407 -0.000005496 -0.000002482 16 8 0.000024230 0.000037763 0.000008388 17 8 0.000021724 -0.000005234 0.000009127 18 1 -0.000010091 -0.000004178 -0.000018914 19 8 0.000013305 0.000014143 -0.000027959 20 8 -0.000003831 -0.000000851 0.000007358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054377 RMS 0.000013272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045595 RMS 0.000009051 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -3.34D-07 DEPred=-4.46D-07 R= 7.50D-01 Trust test= 7.50D-01 RLast= 7.71D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00319 0.00356 0.00409 0.00523 0.00984 Eigenvalues --- 0.01748 0.03132 0.03502 0.03991 0.04281 Eigenvalues --- 0.04818 0.04971 0.05486 0.05517 0.05580 Eigenvalues --- 0.05601 0.05765 0.07592 0.08131 0.08434 Eigenvalues --- 0.12250 0.15889 0.15997 0.16000 0.16001 Eigenvalues --- 0.16014 0.16065 0.16734 0.17520 0.18703 Eigenvalues --- 0.19968 0.21932 0.22145 0.27088 0.28348 Eigenvalues --- 0.29238 0.29722 0.30994 0.31840 0.33665 Eigenvalues --- 0.33887 0.34024 0.34089 0.34188 0.34250 Eigenvalues --- 0.34296 0.34339 0.34425 0.35475 0.37611 Eigenvalues --- 0.40684 0.41295 0.50501 0.58180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.85677541D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88448 0.11637 0.00153 -0.00115 -0.00124 Iteration 1 RMS(Cart)= 0.00045400 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05669 -0.00001 0.00001 -0.00003 -0.00002 2.05667 R2 2.05778 0.00000 0.00001 -0.00002 -0.00001 2.05777 R3 2.05584 0.00000 0.00001 -0.00001 -0.00001 2.05583 R4 2.86657 0.00001 0.00001 0.00000 0.00002 2.86659 R5 2.07136 0.00000 0.00001 0.00000 0.00000 2.07137 R6 2.89751 0.00001 -0.00003 0.00008 0.00005 2.89756 R7 2.67393 -0.00005 0.00001 -0.00014 -0.00013 2.67380 R8 2.05832 0.00000 0.00001 0.00000 0.00001 2.05833 R9 2.86594 0.00001 0.00001 0.00003 0.00004 2.86598 R10 2.74635 -0.00002 0.00001 -0.00012 -0.00011 2.74624 R11 2.06232 -0.00001 0.00001 -0.00003 -0.00002 2.06230 R12 2.06369 0.00000 0.00000 -0.00002 -0.00001 2.06368 R13 2.87787 0.00001 0.00001 0.00001 0.00002 2.87789 R14 2.06113 0.00000 0.00001 -0.00002 -0.00001 2.06111 R15 2.05886 -0.00001 0.00001 -0.00002 -0.00002 2.05884 R16 2.05800 0.00000 0.00001 -0.00002 -0.00001 2.05799 R17 2.68424 0.00001 0.00001 -0.00003 -0.00002 2.68422 R18 1.82954 -0.00001 0.00000 -0.00002 -0.00002 1.82952 R19 2.45954 0.00000 -0.00001 0.00003 0.00001 2.45955 A1 1.90130 0.00000 -0.00001 0.00003 0.00002 1.90132 A2 1.89045 0.00000 0.00000 -0.00004 -0.00004 1.89041 A3 1.92849 0.00000 0.00000 -0.00001 -0.00001 1.92848 A4 1.89662 -0.00001 0.00000 -0.00004 -0.00004 1.89658 A5 1.93559 0.00001 0.00000 0.00006 0.00006 1.93565 A6 1.91054 0.00000 0.00000 0.00001 0.00001 1.91054 A7 1.92697 0.00001 0.00001 0.00008 0.00009 1.92707 A8 1.99796 0.00000 0.00000 -0.00001 -0.00001 1.99795 A9 1.82652 0.00000 0.00000 0.00002 0.00002 1.82654 A10 1.85362 -0.00001 0.00001 -0.00011 -0.00010 1.85352 A11 1.90214 0.00000 0.00002 0.00001 0.00003 1.90217 A12 1.95634 0.00000 -0.00004 0.00001 -0.00003 1.95631 A13 1.90313 0.00000 0.00000 -0.00001 -0.00001 1.90312 A14 1.98850 -0.00001 0.00001 -0.00006 -0.00005 1.98845 A15 1.91980 0.00001 -0.00005 0.00011 0.00006 1.91986 A16 1.93230 0.00000 0.00002 -0.00003 -0.00001 1.93229 A17 1.85148 0.00000 0.00001 -0.00001 0.00001 1.85149 A18 1.86347 -0.00001 0.00000 0.00000 0.00000 1.86347 A19 1.90014 0.00000 0.00000 0.00000 0.00001 1.90014 A20 1.87982 0.00000 0.00000 -0.00001 -0.00001 1.87981 A21 1.97295 0.00001 0.00000 0.00004 0.00004 1.97299 A22 1.86084 0.00000 0.00000 -0.00001 -0.00001 1.86083 A23 1.92292 0.00000 0.00000 0.00000 0.00000 1.92292 A24 1.92329 0.00000 0.00001 -0.00003 -0.00002 1.92326 A25 1.93723 0.00000 0.00001 0.00000 0.00000 1.93723 A26 1.93802 0.00000 0.00000 0.00001 0.00001 1.93803 A27 1.93361 0.00000 -0.00001 0.00003 0.00003 1.93364 A28 1.88496 0.00000 0.00000 -0.00001 -0.00001 1.88495 A29 1.88408 0.00000 0.00000 -0.00002 -0.00002 1.88406 A30 1.88385 0.00000 0.00000 -0.00002 -0.00002 1.88383 A31 1.91025 -0.00004 -0.00002 -0.00013 -0.00014 1.91011 A32 1.75495 0.00004 0.00003 0.00012 0.00015 1.75510 A33 1.96702 0.00002 -0.00004 0.00006 0.00002 1.96704 D1 -0.95458 0.00001 -0.00012 0.00091 0.00079 -0.95378 D2 1.13579 0.00000 -0.00009 0.00082 0.00073 1.13652 D3 -2.99891 0.00000 -0.00014 0.00085 0.00070 -2.99820 D4 -3.06474 0.00000 -0.00011 0.00084 0.00073 -3.06400 D5 -0.97437 0.00000 -0.00009 0.00076 0.00067 -0.97370 D6 1.17412 0.00000 -0.00013 0.00078 0.00064 1.17476 D7 1.12592 0.00000 -0.00011 0.00086 0.00074 1.12666 D8 -3.06690 0.00000 -0.00009 0.00077 0.00068 -3.06622 D9 -0.91841 0.00000 -0.00014 0.00079 0.00065 -0.91776 D10 -3.14072 0.00000 -0.00024 -0.00034 -0.00058 -3.14130 D11 -0.97249 0.00000 -0.00020 -0.00043 -0.00064 -0.97313 D12 1.11892 -0.00001 -0.00023 -0.00039 -0.00062 1.11829 D13 -1.00984 0.00000 -0.00021 -0.00032 -0.00054 -1.01038 D14 1.15839 0.00000 -0.00018 -0.00041 -0.00059 1.15780 D15 -3.03339 -0.00001 -0.00021 -0.00037 -0.00058 -3.03397 D16 1.06567 0.00000 -0.00021 -0.00037 -0.00058 1.06509 D17 -3.04929 -0.00001 -0.00018 -0.00045 -0.00063 -3.04992 D18 -0.95788 -0.00001 -0.00020 -0.00041 -0.00062 -0.95850 D19 3.07492 0.00000 -0.00007 0.00036 0.00029 3.07521 D20 1.01359 -0.00001 -0.00009 0.00025 0.00016 1.01375 D21 -1.03309 0.00000 -0.00009 0.00036 0.00027 -1.03281 D22 1.21790 0.00000 -0.00001 -0.00010 -0.00011 1.21779 D23 -0.79338 0.00000 -0.00001 -0.00009 -0.00009 -0.79348 D24 -2.92232 0.00000 -0.00001 -0.00007 -0.00008 -2.92240 D25 -2.91282 0.00000 0.00001 -0.00018 -0.00016 -2.91298 D26 1.35908 0.00000 0.00002 -0.00017 -0.00015 1.35893 D27 -0.76986 0.00000 0.00002 -0.00015 -0.00013 -0.76999 D28 -0.90500 0.00000 0.00004 -0.00020 -0.00016 -0.90515 D29 -2.91628 0.00000 0.00005 -0.00019 -0.00014 -2.91642 D30 1.23796 0.00000 0.00004 -0.00017 -0.00013 1.23784 D31 1.44457 0.00000 -0.00008 -0.00029 -0.00037 1.44420 D32 -0.61125 -0.00001 -0.00007 -0.00033 -0.00040 -0.61165 D33 -2.67281 -0.00001 -0.00010 -0.00030 -0.00040 -2.67321 D34 1.06063 0.00000 0.00000 -0.00004 -0.00004 1.06060 D35 -1.03637 0.00000 -0.00001 -0.00003 -0.00004 -1.03641 D36 -3.12958 0.00000 0.00000 -0.00004 -0.00004 -3.12962 D37 -3.09231 0.00000 0.00000 0.00000 0.00000 -3.09231 D38 1.09387 0.00000 0.00000 0.00000 0.00000 1.09386 D39 -0.99934 0.00000 0.00000 0.00000 0.00000 -0.99934 D40 -1.04373 0.00000 0.00000 -0.00003 -0.00003 -1.04376 D41 -3.14074 0.00000 0.00000 -0.00003 -0.00003 -3.14077 D42 1.04924 0.00000 0.00000 -0.00003 -0.00003 1.04921 D43 1.68846 0.00001 0.00049 -0.00004 0.00046 1.68892 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-3.897165D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5333 -DE/DX = 0.0 ! ! R7 R(5,16) 1.415 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0892 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5166 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4533 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0913 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5229 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,15) 1.089 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4204 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9682 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3015 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9366 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3148 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4942 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6685 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9012 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4656 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4075 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.4749 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.6521 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.2045 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.9843 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.0901 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.0412 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.9326 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.9965 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.7124 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.0822 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.769 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.8697 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.7058 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.0418 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6183 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.1751 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.1963 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9951 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0401 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7875 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0001 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9499 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9368 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.4494 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.5514 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.702 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -54.6932 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.0759 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.8247 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.5964 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.8273 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 67.2721 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 64.5103 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.7206 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -52.6212 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -179.9498 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -55.7196 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) 64.1092 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -57.8594 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.3708 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -173.8004 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 61.0583 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -174.7115 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -54.8827 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 176.1797 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 58.0745 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -59.1915 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 69.7808 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -45.4574 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -167.4367 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -166.8923 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 77.8695 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -44.1098 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -51.8525 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -167.0907 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 70.93 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 82.7678 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -35.0221 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -153.1409 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.7699 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.3797 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -179.3115 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.1764 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 62.674 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.2578 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.8013 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -179.951 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 60.1173 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 96.7417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.020967 2.662709 0.604881 2 6 0 -0.800186 1.962720 0.747140 3 1 0 -0.732570 1.537200 1.747205 4 1 0 -1.735687 2.511907 0.664891 5 6 0 -0.758752 0.873881 -0.308217 6 1 0 -0.748462 1.314526 -1.311812 7 6 0 0.469607 -0.040437 -0.229729 8 1 0 0.410168 -0.784324 -1.023131 9 6 0 1.792105 0.699716 -0.286401 10 1 0 1.922337 1.261187 0.640309 11 1 0 1.726746 1.435444 -1.090780 12 6 0 2.982295 -0.222914 -0.513198 13 1 0 2.889743 -0.754310 -1.461185 14 1 0 3.059996 -0.963762 0.281860 15 1 0 3.911965 0.343869 -0.535517 16 8 0 -1.966756 0.158455 -0.131979 17 8 0 -2.075206 -0.841055 -1.135406 18 1 0 -1.741009 -1.612022 -0.654531 19 8 0 0.457685 -0.782620 1.019719 20 8 0 -0.292444 -1.844876 0.965839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088354 0.000000 3 H 1.771861 1.088931 0.000000 4 H 1.764136 1.087903 1.768530 0.000000 5 C 2.154441 1.516926 2.159963 2.141138 0.000000 6 H 2.466441 2.159193 3.067152 2.513104 1.096119 7 C 2.864411 2.565012 2.800436 3.489718 1.533299 8 H 3.831963 3.484978 3.790790 4.280100 2.151074 9 C 2.790100 3.063227 3.348271 4.078518 2.556889 10 H 2.362356 2.813484 2.889626 3.866011 2.870182 11 H 2.700209 3.168810 3.756694 4.028597 2.665606 12 C 4.283268 4.546714 4.691231 5.579113 3.903897 13 H 4.916760 5.086701 5.354059 6.048387 4.158348 14 H 4.742502 4.866393 4.773427 5.935113 4.278780 15 H 4.670909 5.144924 5.310985 6.167442 4.706184 16 O 3.281050 2.321445 2.637325 2.495422 1.414980 17 O 4.438344 3.609821 3.970921 3.820824 2.314800 18 H 4.792077 3.953303 4.086916 4.329860 2.695269 19 O 3.497585 3.032067 2.706937 3.973750 2.446860 20 O 4.532861 3.847520 3.498954 4.599464 3.038470 6 7 8 9 10 6 H 0.000000 7 C 2.119085 0.000000 8 H 2.414732 1.089214 0.000000 9 C 2.807835 1.516588 2.157521 0.000000 10 H 3.308593 2.135794 3.039376 1.091330 0.000000 11 H 2.487997 2.121328 2.581729 1.092060 1.750797 12 C 4.113399 2.535203 2.681613 1.522904 2.157927 13 H 4.187951 2.807696 2.518151 2.167745 3.068287 14 H 4.715372 2.797207 2.959187 2.167400 2.524510 15 H 4.823316 3.477214 3.711221 2.163906 2.486495 16 O 2.052498 2.446422 2.707906 3.800770 4.115519 17 O 2.537302 2.817324 2.488556 4.248633 4.853137 18 H 3.159406 2.745389 2.334205 4.238225 4.832395 19 O 3.359887 1.453305 2.043403 2.384102 2.542893 20 O 3.921410 2.294799 2.361024 3.519715 3.828688 11 12 13 14 15 11 H 0.000000 12 C 2.158740 0.000000 13 H 2.506948 1.090701 0.000000 14 H 3.068857 1.089499 1.763820 0.000000 15 H 2.505001 1.089048 1.762894 1.761776 0.000000 16 O 4.023923 4.978341 5.117179 5.167095 5.895471 17 O 4.431623 5.132987 4.976382 5.328602 6.132709 18 H 4.637099 4.925363 4.778099 4.934240 5.982958 19 O 3.314291 3.006120 3.474276 2.710954 3.952187 20 O 4.366613 3.942363 4.148023 3.533136 4.972095 16 17 18 19 20 16 O 0.000000 17 O 1.420439 0.000000 18 H 1.859734 0.968152 0.000000 19 O 2.844283 3.326186 2.885355 0.000000 20 O 2.832288 2.932767 2.185900 1.301532 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 0.025140 2.655679 0.627668 2 6 0 -0.796451 1.955469 0.766257 3 1 0 -0.726234 1.520946 1.762264 4 1 0 -1.731507 2.506531 0.691868 5 6 0 -0.759717 0.876053 -0.298908 6 1 0 -0.752021 1.325634 -1.298554 7 6 0 0.467719 -0.040457 -0.232463 8 1 0 0.404842 -0.777150 -1.032286 9 6 0 1.790972 0.698529 -0.286692 10 1 0 1.924829 1.251535 0.644580 11 1 0 1.724021 1.441496 -1.084258 12 6 0 2.979270 -0.223516 -0.525473 13 1 0 2.883064 -0.746305 -1.477872 14 1 0 3.058527 -0.971534 0.262687 15 1 0 3.909584 0.342288 -0.545661 16 8 0 -1.968070 0.160583 -0.125257 17 8 0 -2.080943 -0.829786 -1.137224 18 1 0 -1.746217 -1.605433 -0.664311 19 8 0 0.458780 -0.793758 1.010337 20 8 0 -0.292865 -1.854557 0.949338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1084306 1.2016625 0.9924529 ********************************************************************** 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 -- -19.38339 -19.33409 -19.31714 -19.30603 -10.36221 Alpha occ. eigenvalues -- -10.35910 -10.30996 -10.29112 -10.28972 -1.31880 Alpha occ. eigenvalues -- -1.24017 -1.03091 -0.99789 -0.89749 -0.85973 Alpha occ. eigenvalues -- -0.79848 -0.73203 -0.69337 -0.65230 -0.62971 Alpha occ. eigenvalues -- -0.61844 -0.58171 -0.56202 -0.55339 -0.54183 Alpha occ. eigenvalues -- -0.53685 -0.50620 -0.48936 -0.47888 -0.46614 Alpha occ. eigenvalues -- -0.45196 -0.44596 -0.43940 -0.38976 -0.38799 Alpha occ. eigenvalues -- -0.37519 -0.35448 Alpha virt. eigenvalues -- 0.02585 0.03358 0.03693 0.04250 0.05361 Alpha virt. eigenvalues -- 0.05573 0.05889 0.06035 0.06711 0.07928 Alpha virt. eigenvalues -- 0.08366 0.09775 0.10711 0.10789 0.11307 Alpha virt. eigenvalues -- 0.11533 0.11783 0.12169 0.12483 0.12707 Alpha virt. eigenvalues -- 0.13383 0.13868 0.14235 0.14796 0.14864 Alpha virt. eigenvalues -- 0.15394 0.15458 0.16457 0.16717 0.17978 Alpha virt. eigenvalues -- 0.18273 0.19281 0.19929 0.20165 0.21012 Alpha virt. eigenvalues -- 0.21175 0.22083 0.22434 0.22649 0.23233 Alpha virt. eigenvalues -- 0.23525 0.23881 0.24411 0.25285 0.25348 Alpha virt. eigenvalues -- 0.25817 0.26004 0.27046 0.27424 0.27898 Alpha virt. eigenvalues -- 0.28289 0.28856 0.29096 0.29594 0.30318 Alpha virt. eigenvalues -- 0.31040 0.31230 0.31997 0.32587 0.32741 Alpha virt. eigenvalues -- 0.33196 0.33892 0.34675 0.35269 0.35956 Alpha virt. eigenvalues -- 0.36296 0.36785 0.37747 0.38175 0.38269 Alpha virt. eigenvalues -- 0.38333 0.39029 0.39601 0.39838 0.39976 Alpha virt. eigenvalues -- 0.40465 0.40919 0.41511 0.42007 0.42333 Alpha virt. eigenvalues -- 0.43239 0.43421 0.43872 0.44388 0.45065 Alpha virt. eigenvalues -- 0.45399 0.45678 0.46024 0.46222 0.47016 Alpha virt. eigenvalues -- 0.47305 0.47869 0.49229 0.49350 0.49775 Alpha virt. eigenvalues -- 0.50605 0.50886 0.51517 0.52263 0.52691 Alpha virt. eigenvalues -- 0.53203 0.53712 0.54319 0.55020 0.55558 Alpha virt. eigenvalues -- 0.55817 0.56362 0.57119 0.57260 0.57464 Alpha virt. eigenvalues -- 0.58581 0.59522 0.60462 0.60798 0.61106 Alpha virt. eigenvalues -- 0.61471 0.63062 0.63493 0.64149 0.64402 Alpha virt. eigenvalues -- 0.65419 0.66942 0.67448 0.68246 0.69246 Alpha virt. eigenvalues -- 0.69799 0.71150 0.72007 0.72324 0.73419 Alpha virt. eigenvalues -- 0.73708 0.75115 0.75790 0.76325 0.77081 Alpha virt. eigenvalues -- 0.77861 0.78220 0.78931 0.79825 0.80818 Alpha virt. eigenvalues -- 0.81018 0.81357 0.82141 0.82327 0.83275 Alpha virt. eigenvalues -- 0.83539 0.84158 0.85252 0.85657 0.86265 Alpha virt. eigenvalues -- 0.87031 0.87182 0.87935 0.88440 0.89326 Alpha virt. eigenvalues -- 0.90266 0.90696 0.91417 0.91680 0.92760 Alpha virt. eigenvalues -- 0.93102 0.93354 0.93545 0.93685 0.94607 Alpha virt. eigenvalues -- 0.95885 0.96814 0.97133 0.97733 0.98877 Alpha virt. eigenvalues -- 0.99324 0.99607 1.00270 1.00779 1.01380 Alpha virt. eigenvalues -- 1.02063 1.02640 1.02870 1.04112 1.04673 Alpha virt. eigenvalues -- 1.05069 1.06297 1.07041 1.07110 1.08299 Alpha virt. eigenvalues -- 1.08795 1.09169 1.10288 1.10373 1.11194 Alpha virt. eigenvalues -- 1.11461 1.12567 1.13462 1.14206 1.15624 Alpha virt. eigenvalues -- 1.16141 1.16806 1.17331 1.18105 1.18707 Alpha virt. eigenvalues -- 1.19457 1.19842 1.20263 1.21356 1.21989 Alpha virt. eigenvalues -- 1.23094 1.23712 1.24571 1.24787 1.25495 Alpha virt. eigenvalues -- 1.26662 1.27810 1.28414 1.28676 1.30412 Alpha virt. eigenvalues -- 1.30449 1.32398 1.33009 1.33283 1.33922 Alpha virt. eigenvalues -- 1.34686 1.35754 1.37341 1.37712 1.38060 Alpha virt. eigenvalues -- 1.39903 1.40663 1.41335 1.41795 1.43445 Alpha virt. eigenvalues -- 1.43993 1.44613 1.45344 1.45998 1.47050 Alpha virt. eigenvalues -- 1.48029 1.49114 1.49702 1.50277 1.50612 Alpha virt. eigenvalues -- 1.51546 1.51803 1.52621 1.53209 1.54342 Alpha virt. eigenvalues -- 1.54847 1.55692 1.56759 1.57010 1.57398 Alpha virt. eigenvalues -- 1.58083 1.58969 1.59967 1.60514 1.61336 Alpha virt. eigenvalues -- 1.62213 1.62816 1.63229 1.64052 1.64544 Alpha virt. eigenvalues -- 1.65812 1.65982 1.66784 1.68097 1.68678 Alpha virt. eigenvalues -- 1.70058 1.70287 1.70893 1.71697 1.72575 Alpha virt. eigenvalues -- 1.73326 1.74136 1.74999 1.75607 1.76147 Alpha virt. eigenvalues -- 1.77370 1.78270 1.79298 1.80627 1.80900 Alpha virt. eigenvalues -- 1.83033 1.83598 1.84295 1.84925 1.85115 Alpha virt. eigenvalues -- 1.86140 1.87279 1.87995 1.88497 1.89453 Alpha virt. eigenvalues -- 1.90581 1.91822 1.92136 1.93372 1.94570 Alpha virt. eigenvalues -- 1.96535 1.97499 1.97934 1.98408 2.01001 Alpha virt. eigenvalues -- 2.01742 2.01821 2.03031 2.04670 2.05109 Alpha virt. eigenvalues -- 2.06078 2.07059 2.08487 2.10490 2.10977 Alpha virt. eigenvalues -- 2.12572 2.13791 2.14472 2.15054 2.15772 Alpha virt. eigenvalues -- 2.16733 2.17975 2.18282 2.19218 2.19466 Alpha virt. eigenvalues -- 2.20918 2.21866 2.22592 2.23014 2.24827 Alpha virt. eigenvalues -- 2.25534 2.27261 2.28005 2.29693 2.30627 Alpha virt. eigenvalues -- 2.31980 2.32387 2.34121 2.35126 2.37097 Alpha virt. eigenvalues -- 2.37693 2.38309 2.39681 2.41663 2.43805 Alpha virt. eigenvalues -- 2.44510 2.44920 2.48402 2.49218 2.50300 Alpha virt. eigenvalues -- 2.52235 2.53084 2.53338 2.55970 2.56795 Alpha virt. eigenvalues -- 2.59029 2.62063 2.62966 2.63204 2.66164 Alpha virt. eigenvalues -- 2.66639 2.71091 2.72612 2.73704 2.74623 Alpha virt. eigenvalues -- 2.77305 2.79574 2.80674 2.81516 2.81886 Alpha virt. eigenvalues -- 2.83407 2.85165 2.86648 2.90035 2.90917 Alpha virt. eigenvalues -- 2.93557 2.96429 2.99132 3.00449 3.01049 Alpha virt. eigenvalues -- 3.04327 3.04584 3.07742 3.08593 3.09343 Alpha virt. eigenvalues -- 3.15363 3.16750 3.18407 3.19885 3.21219 Alpha virt. eigenvalues -- 3.22231 3.24400 3.24765 3.25669 3.29158 Alpha virt. eigenvalues -- 3.31048 3.31850 3.33281 3.33869 3.34856 Alpha virt. eigenvalues -- 3.36562 3.38181 3.40061 3.41339 3.41780 Alpha virt. eigenvalues -- 3.42712 3.44495 3.47417 3.48380 3.48959 Alpha virt. eigenvalues -- 3.50140 3.51099 3.52259 3.53305 3.55001 Alpha virt. eigenvalues -- 3.55514 3.56932 3.58446 3.58920 3.60257 Alpha virt. eigenvalues -- 3.61846 3.61938 3.63455 3.66079 3.66814 Alpha virt. eigenvalues -- 3.68685 3.69443 3.71523 3.71891 3.72982 Alpha virt. eigenvalues -- 3.74167 3.75845 3.77018 3.78427 3.79578 Alpha virt. eigenvalues -- 3.80811 3.81321 3.84022 3.85370 3.86368 Alpha virt. eigenvalues -- 3.88586 3.90667 3.91948 3.93155 3.94430 Alpha virt. eigenvalues -- 3.96301 3.96548 3.97520 4.00405 4.00874 Alpha virt. eigenvalues -- 4.04342 4.04924 4.05376 4.06282 4.06967 Alpha virt. eigenvalues -- 4.07480 4.08554 4.09028 4.12640 4.13729 Alpha virt. eigenvalues -- 4.14436 4.16174 4.17907 4.18525 4.19252 Alpha virt. eigenvalues -- 4.21241 4.21272 4.23372 4.24569 4.24770 Alpha virt. eigenvalues -- 4.27026 4.29099 4.31589 4.33645 4.36082 Alpha virt. eigenvalues -- 4.37168 4.38116 4.40530 4.41280 4.42841 Alpha virt. eigenvalues -- 4.43895 4.46580 4.47481 4.48590 4.51100 Alpha virt. eigenvalues -- 4.52191 4.53998 4.55198 4.56727 4.58629 Alpha virt. eigenvalues -- 4.59760 4.60084 4.60871 4.62832 4.64372 Alpha virt. eigenvalues -- 4.65983 4.67820 4.69545 4.71031 4.71995 Alpha virt. eigenvalues -- 4.72877 4.74859 4.78024 4.79916 4.80813 Alpha virt. eigenvalues -- 4.82381 4.85953 4.86315 4.87676 4.88667 Alpha virt. eigenvalues -- 4.90549 4.93081 4.94489 4.95537 4.97744 Alpha virt. eigenvalues -- 4.99105 4.99837 5.00789 5.02777 5.04147 Alpha virt. eigenvalues -- 5.06015 5.07293 5.09514 5.10229 5.11102 Alpha virt. eigenvalues -- 5.13287 5.16427 5.17051 5.19014 5.19433 Alpha virt. eigenvalues -- 5.20969 5.21411 5.23189 5.25637 5.27247 Alpha virt. eigenvalues -- 5.28688 5.29533 5.31656 5.34641 5.38604 Alpha virt. eigenvalues -- 5.39314 5.41351 5.44043 5.45586 5.47096 Alpha virt. eigenvalues -- 5.49972 5.52247 5.54129 5.56256 5.57591 Alpha virt. eigenvalues -- 5.63035 5.64611 5.66024 5.70297 5.70763 Alpha virt. eigenvalues -- 5.76170 5.78175 5.84943 5.85811 5.86747 Alpha virt. eigenvalues -- 5.90801 5.93911 5.94452 5.96474 5.99161 Alpha virt. eigenvalues -- 5.99866 6.01598 6.02907 6.06787 6.11878 Alpha virt. eigenvalues -- 6.17606 6.24547 6.25910 6.28610 6.31060 Alpha virt. eigenvalues -- 6.35581 6.38136 6.40599 6.43793 6.44525 Alpha virt. eigenvalues -- 6.48015 6.49599 6.51309 6.54077 6.55300 Alpha virt. eigenvalues -- 6.55968 6.58641 6.62246 6.64400 6.65694 Alpha virt. eigenvalues -- 6.67799 6.68148 6.71823 6.73153 6.79432 Alpha virt. eigenvalues -- 6.80945 6.81833 6.86258 6.93125 6.95490 Alpha virt. eigenvalues -- 6.97033 6.99663 7.01598 7.03267 7.04101 Alpha virt. eigenvalues -- 7.06098 7.09531 7.12148 7.15916 7.18202 Alpha virt. eigenvalues -- 7.24666 7.26327 7.30289 7.34411 7.43260 Alpha virt. eigenvalues -- 7.44407 7.44779 7.49947 7.64657 7.77384 Alpha virt. eigenvalues -- 7.80825 7.85639 7.96148 8.26420 8.38072 Alpha virt. eigenvalues -- 8.41931 13.71841 15.15776 15.57290 15.70734 Alpha virt. eigenvalues -- 17.42794 17.66360 17.90124 18.13396 18.98184 Beta occ. eigenvalues -- -19.37437 -19.31743 -19.31694 -19.30605 -10.36253 Beta occ. eigenvalues -- -10.35878 -10.30991 -10.29112 -10.28972 -1.29075 Beta occ. eigenvalues -- -1.23958 -1.02731 -0.97561 -0.88412 -0.85876 Beta occ. eigenvalues -- -0.79367 -0.73149 -0.68688 -0.64730 -0.61351 Beta occ. eigenvalues -- -0.60243 -0.57637 -0.55208 -0.54415 -0.53745 Beta occ. eigenvalues -- -0.50493 -0.49994 -0.48754 -0.47615 -0.46463 Beta occ. eigenvalues -- -0.45072 -0.44266 -0.43163 -0.38676 -0.36618 Beta occ. eigenvalues -- -0.35834 Beta virt. eigenvalues -- -0.04260 0.02593 0.03378 0.03707 0.04285 Beta virt. eigenvalues -- 0.05381 0.05579 0.05908 0.06055 0.06732 Beta virt. eigenvalues -- 0.07975 0.08384 0.09795 0.10751 0.10816 Beta virt. eigenvalues -- 0.11388 0.11563 0.11824 0.12197 0.12521 Beta virt. eigenvalues -- 0.12786 0.13421 0.14074 0.14330 0.14808 Beta virt. eigenvalues -- 0.15004 0.15411 0.15516 0.16503 0.16854 Beta virt. eigenvalues -- 0.18248 0.18331 0.19323 0.20040 0.20198 Beta virt. eigenvalues -- 0.21135 0.21294 0.22166 0.22583 0.22693 Beta virt. eigenvalues -- 0.23370 0.23886 0.23941 0.24775 0.25321 Beta virt. eigenvalues -- 0.25470 0.25904 0.26115 0.27103 0.27469 Beta virt. eigenvalues -- 0.27934 0.28341 0.28962 0.29208 0.29755 Beta virt. eigenvalues -- 0.30383 0.31084 0.31387 0.32045 0.32674 Beta virt. eigenvalues -- 0.32782 0.33221 0.33941 0.34763 0.35311 Beta virt. eigenvalues -- 0.36003 0.36391 0.36838 0.37781 0.38231 Beta virt. eigenvalues -- 0.38312 0.38359 0.39066 0.39647 0.39865 Beta virt. eigenvalues -- 0.40013 0.40527 0.40933 0.41547 0.42023 Beta virt. eigenvalues -- 0.42391 0.43262 0.43481 0.43896 0.44441 Beta virt. eigenvalues -- 0.45090 0.45409 0.45728 0.46046 0.46251 Beta virt. eigenvalues -- 0.47064 0.47400 0.47883 0.49293 0.49416 Beta virt. eigenvalues -- 0.49824 0.50621 0.51006 0.51553 0.52280 Beta virt. eigenvalues -- 0.52718 0.53214 0.53766 0.54369 0.55057 Beta virt. eigenvalues -- 0.55629 0.55849 0.56389 0.57140 0.57296 Beta virt. eigenvalues -- 0.57525 0.58621 0.59542 0.60495 0.60835 Beta virt. eigenvalues -- 0.61173 0.61538 0.63157 0.63524 0.64212 Beta virt. eigenvalues -- 0.64422 0.65451 0.66983 0.67522 0.68405 Beta virt. eigenvalues -- 0.69286 0.69854 0.71220 0.72029 0.72435 Beta virt. eigenvalues -- 0.73537 0.73897 0.75182 0.75885 0.76374 Beta virt. eigenvalues -- 0.77206 0.77904 0.78237 0.78995 0.79935 Beta virt. eigenvalues -- 0.80852 0.81074 0.81517 0.82183 0.82364 Beta virt. eigenvalues -- 0.83391 0.83643 0.84319 0.85392 0.85694 Beta virt. eigenvalues -- 0.86412 0.87113 0.87314 0.87981 0.88507 Beta virt. eigenvalues -- 0.89389 0.90326 0.90739 0.91521 0.91717 Beta virt. eigenvalues -- 0.92850 0.93145 0.93453 0.93654 0.93751 Beta virt. eigenvalues -- 0.94663 0.95903 0.96860 0.97245 0.97833 Beta virt. eigenvalues -- 0.99048 0.99396 0.99659 1.00286 1.00817 Beta virt. eigenvalues -- 1.01519 1.02133 1.02677 1.02999 1.04155 Beta virt. eigenvalues -- 1.04735 1.05129 1.06395 1.07077 1.07282 Beta virt. eigenvalues -- 1.08332 1.08862 1.09248 1.10317 1.10397 Beta virt. eigenvalues -- 1.11227 1.11528 1.12646 1.13489 1.14289 Beta virt. eigenvalues -- 1.15704 1.16169 1.16861 1.17349 1.18218 Beta virt. eigenvalues -- 1.18801 1.19501 1.19981 1.20288 1.21390 Beta virt. eigenvalues -- 1.22041 1.23132 1.23774 1.24641 1.24876 Beta virt. eigenvalues -- 1.25553 1.26833 1.27867 1.28487 1.28719 Beta virt. eigenvalues -- 1.30464 1.30497 1.32447 1.33129 1.33298 Beta virt. eigenvalues -- 1.33969 1.34743 1.35782 1.37372 1.37748 Beta virt. eigenvalues -- 1.38099 1.39936 1.40707 1.41441 1.42022 Beta virt. eigenvalues -- 1.43511 1.44182 1.44660 1.45557 1.46063 Beta virt. eigenvalues -- 1.47110 1.48114 1.49174 1.49844 1.50390 Beta virt. eigenvalues -- 1.50819 1.51583 1.51887 1.52735 1.53252 Beta virt. eigenvalues -- 1.54437 1.54890 1.55768 1.56781 1.57038 Beta virt. eigenvalues -- 1.57422 1.58150 1.59029 1.60004 1.60571 Beta virt. eigenvalues -- 1.61411 1.62292 1.62861 1.63323 1.64130 Beta virt. eigenvalues -- 1.64577 1.65866 1.66051 1.66931 1.68174 Beta virt. eigenvalues -- 1.68791 1.70238 1.70352 1.70961 1.71799 Beta virt. eigenvalues -- 1.72659 1.73409 1.74180 1.75040 1.75694 Beta virt. eigenvalues -- 1.76282 1.77448 1.78502 1.79387 1.80677 Beta virt. eigenvalues -- 1.81200 1.83098 1.83637 1.84393 1.84962 Beta virt. eigenvalues -- 1.85199 1.86235 1.87393 1.88066 1.88556 Beta virt. eigenvalues -- 1.89525 1.90670 1.91871 1.92171 1.93414 Beta virt. eigenvalues -- 1.94708 1.96603 1.97740 1.98074 1.98515 Beta virt. eigenvalues -- 2.01143 2.01836 2.01873 2.03226 2.04874 Beta virt. eigenvalues -- 2.05437 2.06406 2.07348 2.08711 2.10582 Beta virt. eigenvalues -- 2.11335 2.12836 2.13935 2.14714 2.15150 Beta virt. eigenvalues -- 2.16003 2.17515 2.18191 2.18871 2.19490 Beta virt. eigenvalues -- 2.19643 2.21155 2.22482 2.22787 2.23335 Beta virt. eigenvalues -- 2.25267 2.25799 2.27587 2.28344 2.29798 Beta virt. eigenvalues -- 2.30793 2.32163 2.32743 2.34532 2.35264 Beta virt. eigenvalues -- 2.37373 2.37909 2.38517 2.39936 2.41998 Beta virt. eigenvalues -- 2.44112 2.44773 2.45234 2.48642 2.49551 Beta virt. eigenvalues -- 2.50665 2.52355 2.53369 2.53765 2.56242 Beta virt. eigenvalues -- 2.57024 2.59340 2.62426 2.63117 2.63708 Beta virt. eigenvalues -- 2.66371 2.66837 2.71357 2.72883 2.73839 Beta virt. eigenvalues -- 2.74848 2.77492 2.79750 2.81022 2.81675 Beta virt. eigenvalues -- 2.82035 2.83546 2.85466 2.87038 2.90184 Beta virt. eigenvalues -- 2.91108 2.93892 2.96751 2.99291 3.00712 Beta virt. eigenvalues -- 3.01275 3.04431 3.04950 3.07806 3.08744 Beta virt. eigenvalues -- 3.09543 3.15650 3.17056 3.18555 3.20004 Beta virt. eigenvalues -- 3.21333 3.22664 3.24439 3.24865 3.25867 Beta virt. eigenvalues -- 3.29272 3.31127 3.31913 3.33778 3.34014 Beta virt. eigenvalues -- 3.34958 3.36734 3.38864 3.40155 3.41651 Beta virt. eigenvalues -- 3.42006 3.43011 3.44658 3.47453 3.48489 Beta virt. eigenvalues -- 3.49001 3.50210 3.51189 3.52383 3.53364 Beta virt. eigenvalues -- 3.55160 3.55552 3.56994 3.58477 3.59044 Beta virt. eigenvalues -- 3.60323 3.61953 3.62033 3.63511 3.66106 Beta virt. eigenvalues -- 3.66834 3.68766 3.69545 3.71581 3.71961 Beta virt. eigenvalues -- 3.73032 3.74209 3.75872 3.77067 3.78460 Beta virt. eigenvalues -- 3.79625 3.80855 3.81378 3.84104 3.85399 Beta virt. eigenvalues -- 3.86456 3.88628 3.90719 3.92008 3.93242 Beta virt. eigenvalues -- 3.94477 3.96360 3.96627 3.97596 4.00467 Beta virt. eigenvalues -- 4.00954 4.04422 4.04979 4.05425 4.06362 Beta virt. eigenvalues -- 4.07077 4.07569 4.08666 4.09197 4.12768 Beta virt. eigenvalues -- 4.13868 4.14473 4.16361 4.17943 4.18653 Beta virt. eigenvalues -- 4.19373 4.21293 4.21537 4.23437 4.24687 Beta virt. eigenvalues -- 4.24983 4.27070 4.29254 4.31677 4.33745 Beta virt. eigenvalues -- 4.36144 4.37321 4.38253 4.40576 4.41638 Beta virt. eigenvalues -- 4.43414 4.44402 4.46847 4.47606 4.48748 Beta virt. eigenvalues -- 4.51166 4.52244 4.54175 4.55911 4.57103 Beta virt. eigenvalues -- 4.59213 4.59886 4.60332 4.61078 4.62921 Beta virt. eigenvalues -- 4.64621 4.66745 4.67895 4.69879 4.71299 Beta virt. eigenvalues -- 4.72411 4.73332 4.74993 4.78393 4.80072 Beta virt. eigenvalues -- 4.81073 4.82532 4.86198 4.86568 4.87873 Beta virt. eigenvalues -- 4.88806 4.90624 4.93375 4.94717 4.95625 Beta virt. eigenvalues -- 4.97871 4.99231 4.99945 5.00926 5.02901 Beta virt. eigenvalues -- 5.04303 5.06091 5.07372 5.09617 5.10343 Beta virt. eigenvalues -- 5.11210 5.13395 5.16490 5.17096 5.19073 Beta virt. eigenvalues -- 5.19517 5.21060 5.21526 5.23339 5.25869 Beta virt. eigenvalues -- 5.27318 5.28744 5.29598 5.31699 5.34727 Beta virt. eigenvalues -- 5.38657 5.39372 5.41377 5.44122 5.45673 Beta virt. eigenvalues -- 5.47142 5.50009 5.52312 5.54222 5.56297 Beta virt. eigenvalues -- 5.57640 5.63084 5.64676 5.66069 5.70341 Beta virt. eigenvalues -- 5.70851 5.76428 5.78294 5.85483 5.86440 Beta virt. eigenvalues -- 5.86805 5.91512 5.94095 5.95009 5.96841 Beta virt. eigenvalues -- 5.99280 6.00689 6.02746 6.03129 6.06888 Beta virt. eigenvalues -- 6.12212 6.17809 6.26092 6.27379 6.30570 Beta virt. eigenvalues -- 6.31282 6.36597 6.40271 6.42675 6.45321 Beta virt. eigenvalues -- 6.46319 6.48126 6.49851 6.51945 6.55381 Beta virt. eigenvalues -- 6.55728 6.56563 6.58779 6.62329 6.64945 Beta virt. eigenvalues -- 6.66038 6.69225 6.69489 6.72272 6.74876 Beta virt. eigenvalues -- 6.80541 6.82490 6.85501 6.90299 6.93969 Beta virt. eigenvalues -- 6.96091 6.97840 7.00964 7.02050 7.03858 Beta virt. eigenvalues -- 7.06304 7.07999 7.09988 7.13006 7.17084 Beta virt. eigenvalues -- 7.20801 7.26146 7.27357 7.31913 7.35668 Beta virt. eigenvalues -- 7.44571 7.45081 7.45399 7.52238 7.64704 Beta virt. eigenvalues -- 7.77475 7.80928 7.86569 7.97363 8.26444 Beta virt. eigenvalues -- 8.38836 8.42186 13.74634 15.15819 15.57476 Beta virt. eigenvalues -- 15.71934 17.42799 17.66401 17.90121 18.13400 Beta virt. eigenvalues -- 18.98191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392499 0.314229 -0.005569 -0.019644 0.036268 -0.009982 2 C 0.314229 6.182964 0.358468 0.506335 -0.272899 -0.107249 3 H -0.005569 0.358468 0.381815 0.006595 0.049263 0.000055 4 H -0.019644 0.506335 0.006595 0.434936 -0.057754 -0.030883 5 C 0.036268 -0.272899 0.049263 -0.057754 6.089686 0.408300 6 H -0.009982 -0.107249 0.000055 -0.030883 0.408300 0.524188 7 C -0.011688 0.053515 -0.071872 -0.015037 -0.315981 -0.046568 8 H 0.006812 0.021882 -0.003504 -0.002280 -0.165483 -0.031363 9 C 0.010061 -0.060962 -0.004989 -0.005364 -0.016924 -0.013977 10 H -0.011791 -0.016879 -0.013203 -0.001093 -0.068001 -0.003951 11 H 0.004382 -0.003896 -0.001282 -0.000428 -0.002564 -0.008343 12 C -0.001272 -0.005178 0.002375 -0.000597 -0.001202 0.002939 13 H -0.000295 0.001012 0.000290 0.000210 0.010335 0.000274 14 H 0.000039 0.000809 0.000346 -0.000127 0.003967 0.000809 15 H -0.000548 -0.000263 0.000041 0.000045 0.002154 -0.000019 16 O -0.006642 0.036927 0.005827 0.024704 -0.154695 -0.038732 17 O 0.001727 -0.018513 -0.004247 -0.004986 -0.033483 0.001458 18 H 0.000195 0.001193 0.000415 -0.001130 0.005778 0.010297 19 O -0.002377 0.011705 0.015522 0.006486 0.106972 0.010389 20 O 0.002037 -0.009566 0.005950 -0.001223 0.010150 -0.001465 7 8 9 10 11 12 1 H -0.011688 0.006812 0.010061 -0.011791 0.004382 -0.001272 2 C 0.053515 0.021882 -0.060962 -0.016879 -0.003896 -0.005178 3 H -0.071872 -0.003504 -0.004989 -0.013203 -0.001282 0.002375 4 H -0.015037 -0.002280 -0.005364 -0.001093 -0.000428 -0.000597 5 C -0.315981 -0.165483 -0.016924 -0.068001 -0.002564 -0.001202 6 H -0.046568 -0.031363 -0.013977 -0.003951 -0.008343 0.002939 7 C 5.875889 0.357024 -0.279902 -0.051318 -0.048985 0.050362 8 H 0.357024 0.618811 -0.114755 -0.009844 0.020674 0.001075 9 C -0.279902 -0.114755 6.287190 0.490829 0.389514 -0.088985 10 H -0.051318 -0.009844 0.490829 0.547670 -0.028369 -0.055283 11 H -0.048985 0.020674 0.389514 -0.028369 0.400435 -0.029321 12 C 0.050362 0.001075 -0.088985 -0.055283 -0.029321 5.972247 13 H 0.001018 -0.012908 0.003365 -0.004322 -0.007728 0.384826 14 H -0.007574 0.000652 0.004641 -0.005692 0.000420 0.376071 15 H -0.018536 -0.008559 -0.045402 -0.003856 -0.011559 0.445963 16 O 0.008987 0.028445 -0.000621 0.007057 0.001304 -0.002516 17 O 0.027108 -0.037099 -0.009917 0.000422 -0.001879 0.002497 18 H 0.018550 -0.015756 -0.004609 -0.000397 -0.000869 0.000202 19 O -0.175917 -0.077066 0.066355 0.020384 0.007291 -0.016499 20 O -0.123476 0.033174 -0.005590 -0.004899 -0.000515 0.003460 13 14 15 16 17 18 1 H -0.000295 0.000039 -0.000548 -0.006642 0.001727 0.000195 2 C 0.001012 0.000809 -0.000263 0.036927 -0.018513 0.001193 3 H 0.000290 0.000346 0.000041 0.005827 -0.004247 0.000415 4 H 0.000210 -0.000127 0.000045 0.024704 -0.004986 -0.001130 5 C 0.010335 0.003967 0.002154 -0.154695 -0.033483 0.005778 6 H 0.000274 0.000809 -0.000019 -0.038732 0.001458 0.010297 7 C 0.001018 -0.007574 -0.018536 0.008987 0.027108 0.018550 8 H -0.012908 0.000652 -0.008559 0.028445 -0.037099 -0.015756 9 C 0.003365 0.004641 -0.045402 -0.000621 -0.009917 -0.004609 10 H -0.004322 -0.005692 -0.003856 0.007057 0.000422 -0.000397 11 H -0.007728 0.000420 -0.011559 0.001304 -0.001879 -0.000869 12 C 0.384826 0.376071 0.445963 -0.002516 0.002497 0.000202 13 H 0.361655 0.010614 0.003816 -0.000536 0.001264 -0.000105 14 H 0.010614 0.356570 -0.014893 -0.000367 0.000357 0.000139 15 H 0.003816 -0.014893 0.393883 -0.000354 0.000295 0.000185 16 O -0.000536 -0.000367 -0.000354 8.779098 -0.230076 0.026430 17 O 0.001264 0.000357 0.000295 -0.230076 8.556813 0.169005 18 H -0.000105 0.000139 0.000185 0.026430 0.169005 0.535287 19 O -0.002987 -0.010110 0.000857 -0.015110 0.001187 -0.009712 20 O -0.003015 0.003788 -0.001039 -0.010014 -0.002007 0.002061 19 20 1 H -0.002377 0.002037 2 C 0.011705 -0.009566 3 H 0.015522 0.005950 4 H 0.006486 -0.001223 5 C 0.106972 0.010150 6 H 0.010389 -0.001465 7 C -0.175917 -0.123476 8 H -0.077066 0.033174 9 C 0.066355 -0.005590 10 H 0.020384 -0.004899 11 H 0.007291 -0.000515 12 C -0.016499 0.003460 13 H -0.002987 -0.003015 14 H -0.010110 0.003788 15 H 0.000857 -0.001039 16 O -0.015110 -0.010014 17 O 0.001187 -0.002007 18 H -0.009712 0.002061 19 O 8.630377 -0.287176 20 O -0.287176 8.787547 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000038 -0.002140 -0.000116 -0.000834 -0.003728 0.001141 2 C -0.002140 0.003959 -0.002618 -0.000215 -0.009233 0.000043 3 H -0.000116 -0.002618 -0.001276 -0.002572 -0.003183 0.000878 4 H -0.000834 -0.000215 -0.002572 0.004734 -0.007822 -0.001183 5 C -0.003728 -0.009233 -0.003183 -0.007822 0.002181 0.015059 6 H 0.001141 0.000043 0.000878 -0.001183 0.015059 0.002467 7 C 0.004661 -0.001430 0.007834 0.004927 0.036491 -0.007269 8 H 0.000022 0.003759 0.000503 0.000874 -0.022421 -0.006006 9 C 0.000962 0.003584 0.000828 0.001135 0.010852 0.001527 10 H 0.000918 0.003058 0.001538 0.000313 0.007591 -0.000879 11 H -0.000782 0.000748 -0.000213 0.000357 -0.002183 -0.001380 12 C 0.000066 -0.000417 -0.000082 0.000036 -0.002301 0.000177 13 H -0.000062 -0.000104 -0.000056 0.000015 0.000004 0.000198 14 H -0.000014 -0.000101 -0.000018 -0.000038 -0.000113 0.000014 15 H -0.000007 0.000203 -0.000030 0.000059 0.000761 0.000197 16 O 0.000392 0.000080 0.001133 -0.000479 0.001441 -0.000973 17 O -0.000002 -0.000170 -0.000105 0.000192 -0.002411 -0.000542 18 H -0.000039 -0.000174 -0.000065 -0.000055 0.003527 0.000457 19 O -0.001051 0.004874 -0.004449 0.001544 -0.037661 -0.001392 20 O 0.000082 -0.003246 0.000433 -0.001009 0.012454 0.001219 7 8 9 10 11 12 1 H 0.004661 0.000022 0.000962 0.000918 -0.000782 0.000066 2 C -0.001430 0.003759 0.003584 0.003058 0.000748 -0.000417 3 H 0.007834 0.000503 0.000828 0.001538 -0.000213 -0.000082 4 H 0.004927 0.000874 0.001135 0.000313 0.000357 0.000036 5 C 0.036491 -0.022421 0.010852 0.007591 -0.002183 -0.002301 6 H -0.007269 -0.006006 0.001527 -0.000879 -0.001380 0.000177 7 C -0.035451 0.002346 -0.027777 0.014323 0.008114 -0.012000 8 H 0.002346 0.071387 -0.028197 0.001331 0.006010 -0.001737 9 C -0.027777 -0.028197 0.036309 -0.020130 -0.013434 0.014503 10 H 0.014323 0.001331 -0.020130 -0.012273 0.005432 0.001762 11 H 0.008114 0.006010 -0.013434 0.005432 0.005714 -0.003266 12 C -0.012000 -0.001737 0.014503 0.001762 -0.003266 0.003421 13 H -0.005273 -0.004896 0.005597 0.000923 -0.000904 -0.000874 14 H 0.003394 0.001871 -0.002029 0.001804 0.000575 -0.000485 15 H -0.014339 -0.003474 0.007803 -0.002664 -0.003630 -0.000225 16 O -0.002786 -0.000014 -0.000559 -0.000552 -0.000107 0.000142 17 O 0.002058 0.000842 0.000130 0.000120 0.000042 0.000023 18 H -0.001577 -0.002417 0.000158 0.000102 -0.000070 -0.000062 19 O 0.025351 -0.021198 0.021271 -0.004811 -0.000380 0.000259 20 O -0.010082 0.009794 -0.006588 0.000229 -0.000137 0.000638 13 14 15 16 17 18 1 H -0.000062 -0.000014 -0.000007 0.000392 -0.000002 -0.000039 2 C -0.000104 -0.000101 0.000203 0.000080 -0.000170 -0.000174 3 H -0.000056 -0.000018 -0.000030 0.001133 -0.000105 -0.000065 4 H 0.000015 -0.000038 0.000059 -0.000479 0.000192 -0.000055 5 C 0.000004 -0.000113 0.000761 0.001441 -0.002411 0.003527 6 H 0.000198 0.000014 0.000197 -0.000973 -0.000542 0.000457 7 C -0.005273 0.003394 -0.014339 -0.002786 0.002058 -0.001577 8 H -0.004896 0.001871 -0.003474 -0.000014 0.000842 -0.002417 9 C 0.005597 -0.002029 0.007803 -0.000559 0.000130 0.000158 10 H 0.000923 0.001804 -0.002664 -0.000552 0.000120 0.000102 11 H -0.000904 0.000575 -0.003630 -0.000107 0.000042 -0.000070 12 C -0.000874 -0.000485 -0.000225 0.000142 0.000023 -0.000062 13 H 0.001287 -0.001490 0.002692 0.000020 -0.000030 0.000002 14 H -0.001490 0.002624 -0.004509 0.000007 0.000003 0.000012 15 H 0.002692 -0.004509 0.015185 0.000010 -0.000009 -0.000014 16 O 0.000020 0.000007 0.000010 0.007923 -0.000029 -0.000343 17 O -0.000030 0.000003 -0.000009 -0.000029 -0.000745 -0.000410 18 H 0.000002 0.000012 -0.000014 -0.000343 -0.000410 0.000872 19 O 0.003837 -0.001366 0.003437 0.003567 0.000290 -0.000978 20 O -0.000601 0.000741 -0.000683 -0.002306 -0.000822 0.000897 19 20 1 H -0.001051 0.000082 2 C 0.004874 -0.003246 3 H -0.004449 0.000433 4 H 0.001544 -0.001009 5 C -0.037661 0.012454 6 H -0.001392 0.001219 7 C 0.025351 -0.010082 8 H -0.021198 0.009794 9 C 0.021271 -0.006588 10 H -0.004811 0.000229 11 H -0.000380 -0.000137 12 C 0.000259 0.000638 13 H 0.003837 -0.000601 14 H -0.001366 0.000741 15 H 0.003437 -0.000683 16 O 0.003567 -0.002306 17 O 0.000290 -0.000822 18 H -0.000978 0.000897 19 O 0.461088 -0.156777 20 O -0.156777 0.848143 Mulliken charges and spin densities: 1 2 1 H 0.301560 -0.000495 2 C -0.993635 0.000460 3 H 0.277706 -0.001635 4 H 0.161235 -0.000021 5 C 0.366113 -0.000695 6 H 0.333823 0.003752 7 C 0.774401 -0.008485 8 H 0.390068 0.008380 9 C -0.599960 0.005947 10 H 0.212536 -0.001866 11 H 0.321718 0.000507 12 C -1.041162 -0.000423 13 H 0.253218 0.000284 14 H 0.279542 0.000882 15 H 0.257788 0.000761 16 O -0.459116 0.006567 17 O -0.419924 -0.001575 18 H 0.262840 -0.000177 19 O -0.280572 0.295454 20 O -0.398181 0.692379 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.253133 -0.001692 5 C 0.699937 0.003058 7 C 1.164470 -0.000105 9 C -0.065705 0.004587 12 C -0.250614 0.001505 16 O -0.459116 0.006567 17 O -0.157084 -0.001752 19 O -0.280572 0.295454 20 O -0.398181 0.692379 Electronic spatial extent (au): = 1319.6460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9166 Y= 1.9851 Z= -0.9428 Tot= 3.6518 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4387 YY= -52.4392 ZZ= -56.8659 XY= 0.3103 XZ= -2.5840 YZ= 2.2555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5241 YY= 3.4754 ZZ= -0.9513 XY= 0.3103 XZ= -2.5840 YZ= 2.2555 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1034 YYY= -8.6282 ZZZ= 2.5006 XYY= -9.7334 XXY= -2.2587 XXZ= 6.1053 XZZ= -0.6999 YZZ= 0.6711 YYZ= -4.8234 XYZ= 0.1788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -979.1287 YYYY= -470.4270 ZZZZ= -244.6739 XXXY= 10.1893 XXXZ= -4.3165 YYYX= 13.1239 YYYZ= 5.9670 ZZZX= 2.5185 ZZZY= -3.3134 XXYY= -222.6365 XXZZ= -207.8275 YYZZ= -122.0446 XXYZ= -5.4138 YYXZ= 6.3198 ZZXY= -1.8920 N-N= 5.129900587511D+02 E-N=-2.192644252562D+03 KE= 4.950175281664D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.07940 0.02833 0.02649 2 C(13) 0.00001 0.01079 0.00385 0.00360 3 H(1) -0.00002 -0.09503 -0.03391 -0.03170 4 H(1) -0.00001 -0.03469 -0.01238 -0.01157 5 C(13) 0.01008 11.33029 4.04293 3.77938 6 H(1) 0.00132 5.88392 2.09953 1.96266 7 C(13) -0.01013 -11.39070 -4.06449 -3.79953 8 H(1) 0.00211 9.42204 3.36202 3.14285 9 C(13) 0.00163 1.82766 0.65215 0.60964 10 H(1) -0.00018 -0.81456 -0.29066 -0.27171 11 H(1) -0.00022 -0.98411 -0.35116 -0.32827 12 C(13) -0.00025 -0.27832 -0.09931 -0.09284 13 H(1) 0.00012 0.53792 0.19194 0.17943 14 H(1) 0.00006 0.24966 0.08909 0.08328 15 H(1) -0.00002 -0.08120 -0.02898 -0.02709 16 O(17) 0.00079 -0.47941 -0.17106 -0.15991 17 O(17) 0.00021 -0.12670 -0.04521 -0.04226 18 H(1) 0.00020 0.90310 0.32225 0.30124 19 O(17) 0.04157 -25.20170 -8.99259 -8.40638 20 O(17) 0.04124 -24.99770 -8.91980 -8.33834 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002219 0.004384 -0.002166 2 Atom -0.002906 0.006048 -0.003142 3 Atom -0.003578 0.007315 -0.003737 4 Atom -0.000926 0.002694 -0.001768 5 Atom 0.005608 0.006055 -0.011663 6 Atom -0.003006 0.001063 0.001943 7 Atom -0.004651 0.001069 0.003582 8 Atom -0.008787 -0.006749 0.015536 9 Atom 0.000473 0.003479 -0.003952 10 Atom 0.000112 0.004258 -0.004369 11 Atom -0.001047 0.001218 -0.000171 12 Atom 0.003004 -0.002793 -0.000211 13 Atom 0.001464 -0.002164 0.000700 14 Atom 0.008475 -0.004337 -0.004137 15 Atom 0.001952 -0.000905 -0.001047 16 Atom -0.000388 0.004691 -0.004303 17 Atom 0.000168 -0.005465 0.005297 18 Atom 0.002648 -0.010110 0.007462 19 Atom 0.691565 -0.123000 -0.568565 20 Atom 1.309624 -0.232679 -1.076945 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000017 0.000145 -0.000458 2 Atom -0.002681 0.000210 -0.001214 3 Atom -0.003775 -0.001082 0.003539 4 Atom -0.002095 0.000061 -0.000188 5 Atom -0.020209 0.009971 -0.011586 6 Atom -0.001317 0.000546 -0.004395 7 Atom 0.001507 -0.000928 -0.015332 8 Atom 0.002422 -0.003830 -0.008887 9 Atom 0.008710 -0.003704 -0.004843 10 Atom 0.006223 -0.001018 -0.001199 11 Atom 0.002201 -0.001674 -0.002991 12 Atom 0.002772 -0.003563 -0.001969 13 Atom 0.000943 -0.003591 -0.000637 14 Atom 0.001316 -0.003398 -0.000394 15 Atom 0.001574 -0.001420 -0.000656 16 Atom -0.026161 0.022797 -0.022655 17 Atom 0.001297 0.002070 -0.001960 18 Atom -0.000411 0.014777 -0.000317 19 Atom -1.062791 -0.605066 0.376431 20 Atom -1.903449 -1.045753 0.711197 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.256 -0.448 -0.419 0.7321 -0.0481 -0.6795 1 H(1) Bbb -0.0021 -1.100 -0.392 -0.367 0.6812 0.0502 0.7304 Bcc 0.0044 2.356 0.841 0.786 0.0010 0.9976 -0.0695 Baa -0.0037 -0.494 -0.176 -0.165 0.9126 0.2876 0.2906 2 C(13) Bbb -0.0033 -0.437 -0.156 -0.146 -0.3129 0.0337 0.9492 Bcc 0.0069 0.931 0.332 0.311 -0.2632 0.9572 -0.1207 Baa -0.0048 -2.554 -0.911 -0.852 -0.5303 -0.3861 0.7548 3 H(1) Bbb -0.0047 -2.529 -0.903 -0.844 0.7977 0.0741 0.5984 Bcc 0.0095 5.084 1.814 1.696 -0.2870 0.9195 0.2687 Baa -0.0019 -1.008 -0.360 -0.336 0.8882 0.4142 0.1989 4 H(1) Bbb -0.0018 -0.945 -0.337 -0.315 -0.1957 -0.0505 0.9794 Bcc 0.0037 1.953 0.697 0.651 -0.4157 0.9088 -0.0362 Baa -0.0174 -2.333 -0.833 -0.778 0.0025 0.4448 0.8956 5 C(13) Bbb -0.0141 -1.885 -0.673 -0.629 0.7535 0.5879 -0.2941 Bcc 0.0314 4.219 1.505 1.407 -0.6574 0.6756 -0.3337 Baa -0.0037 -1.959 -0.699 -0.653 0.7743 0.5326 0.3416 6 H(1) Bbb -0.0024 -1.298 -0.463 -0.433 0.6169 -0.5154 -0.5948 Bcc 0.0061 3.256 1.162 1.086 0.1407 -0.6713 0.7277 Baa -0.0131 -1.756 -0.627 -0.586 -0.0574 0.7364 0.6742 7 C(13) Bbb -0.0048 -0.638 -0.228 -0.213 0.9955 -0.0089 0.0945 Bcc 0.0178 2.394 0.854 0.798 -0.0756 -0.6765 0.7325 Baa -0.0107 -5.707 -2.036 -1.904 -0.6312 0.7579 0.1646 8 H(1) Bbb -0.0086 -4.612 -1.646 -1.538 0.7599 0.5619 0.3269 Bcc 0.0193 10.319 3.682 3.442 -0.1553 -0.3314 0.9306 Baa -0.0070 -0.933 -0.333 -0.311 -0.6603 0.6895 0.2976 9 C(13) Bbb -0.0061 -0.812 -0.290 -0.271 0.4483 0.0440 0.8928 Bcc 0.0130 1.745 0.623 0.582 0.6025 0.7230 -0.3381 Baa -0.0046 -2.464 -0.879 -0.822 0.4295 -0.1816 0.8846 10 H(1) Bbb -0.0043 -2.300 -0.821 -0.767 0.6908 -0.5648 -0.4514 Bcc 0.0089 4.764 1.700 1.589 0.5817 0.8050 -0.1171 Baa -0.0026 -1.366 -0.487 -0.456 -0.2103 0.6792 0.7032 11 H(1) Bbb -0.0023 -1.240 -0.442 -0.414 0.8816 -0.1791 0.4367 Bcc 0.0049 2.606 0.930 0.869 0.4225 0.7117 -0.5611 Baa -0.0040 -0.542 -0.194 -0.181 -0.2357 0.9359 0.2619 12 C(13) Bbb -0.0025 -0.335 -0.120 -0.112 0.5712 -0.0847 0.8165 Bcc 0.0065 0.878 0.313 0.293 0.7863 0.3420 -0.5146 Baa -0.0026 -1.396 -0.498 -0.466 0.6376 -0.4873 0.5967 13 H(1) Bbb -0.0023 -1.204 -0.430 -0.402 0.2261 0.8588 0.4597 Bcc 0.0049 2.600 0.928 0.867 0.7364 0.1583 -0.6577 Baa -0.0050 -2.668 -0.952 -0.890 0.2325 0.1127 0.9660 14 H(1) Bbb -0.0045 -2.383 -0.850 -0.795 -0.1231 0.9887 -0.0857 Bcc 0.0095 5.052 1.803 1.685 0.9648 0.0990 -0.2438 Baa -0.0016 -0.873 -0.311 -0.291 0.0275 0.6343 0.7726 15 H(1) Bbb -0.0016 -0.846 -0.302 -0.282 -0.5132 0.6722 -0.5337 Bcc 0.0032 1.719 0.613 0.573 0.8578 0.3818 -0.3440 Baa -0.0255 1.843 0.658 0.615 0.7752 0.2306 -0.5881 16 O(17) Bbb -0.0226 1.638 0.585 0.546 0.2460 0.7472 0.6173 Bcc 0.0481 -3.481 -1.242 -1.161 -0.5818 0.6233 -0.5225 Baa -0.0062 0.452 0.161 0.151 -0.2575 0.9440 0.2064 17 O(17) Bbb 0.0000 -0.003 -0.001 -0.001 0.9194 0.3051 -0.2482 Bcc 0.0062 -0.449 -0.160 -0.150 0.2973 -0.1259 0.9464 Baa -0.0102 -5.424 -1.935 -1.809 0.3121 0.9179 -0.2451 18 H(1) Bbb -0.0099 -5.267 -1.879 -1.757 0.6950 -0.3965 -0.5998 Bcc 0.0200 10.690 3.815 3.566 0.6477 -0.0168 0.7617 Baa -0.8676 62.780 22.401 20.941 0.6172 0.6864 0.3847 19 O(17) Bbb -0.7832 56.671 20.222 18.904 0.0034 -0.4912 0.8710 Bcc 1.6508 -119.451 -42.623 -39.845 0.7868 -0.5363 -0.3055 Baa -1.5158 109.686 39.139 36.587 0.5274 0.8426 -0.1089 20 O(17) Bbb -1.4700 106.369 37.955 35.481 0.3086 -0.0706 0.9486 Bcc 2.9859 -216.055 -77.094 -72.068 0.7916 -0.5338 -0.2972 --------------------------------------------------------------------------------- 1\1\GINC-NODE371\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\15-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.0209670 293,2.6627086102,0.6048814638\C,-0.8001858706,1.9627198924,0.747139570 5\H,-0.7325704197,1.5372002173,1.7472050747\H,-1.7356869193,2.51190686 52,0.6648914759\C,-0.7587516136,0.8738809138,-0.3082171043\H,-0.748461 5062,1.3145256287,-1.3118119725\C,0.4696074489,-0.0404374263,-0.229728 9741\H,0.4101684402,-0.7843244386,-1.0231312449\C,1.7921053626,0.69971 58002,-0.2864008871\H,1.922337173,1.2611874787,0.6403087269\H,1.726745 9574,1.4354440252,-1.0907802975\C,2.9822954071,-0.2229142421,-0.513197 9525\H,2.889743496,-0.7543102207,-1.4611854199\H,3.059996351,-0.963761 5051,0.2818596803\H,3.911964509,0.3438692994,-0.5355173683\O,-1.966756 166,0.1584551236,-0.1319788011\O,-2.07520595,-0.8410552843,-1.13540555 68\H,-1.7410090539,-1.6120217033,-0.65453062\O,0.457685491,-0.78261953 03,1.0197185207\O,-0.2924441662,-1.8448755041,0.9658386861\\Version=EM 64L-G09RevD.01\State=2-A\HF=-497.8661764\S2=0.754623\S2-1=0.\S2A=0.750 014\RMSD=5.530e-09\RMSF=1.327e-05\Dipole=1.1476529,0.7791068,-0.374263 1\Quadrupole=-1.8650522,2.6141037,-0.7490515,0.2026568,-1.9287749,1.64 54692\PG=C01 [X(C5H11O4)]\\@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 2 days 22 hours 50 minutes 49.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 15:51:41 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-r10.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.0209670293,2.6627086102,0.6048814638 C,0,-0.8001858706,1.9627198924,0.7471395705 H,0,-0.7325704197,1.5372002173,1.7472050747 H,0,-1.7356869193,2.5119068652,0.6648914759 C,0,-0.7587516136,0.8738809138,-0.3082171043 H,0,-0.7484615062,1.3145256287,-1.3118119725 C,0,0.4696074489,-0.0404374263,-0.2297289741 H,0,0.4101684402,-0.7843244386,-1.0231312449 C,0,1.7921053626,0.6997158002,-0.2864008871 H,0,1.922337173,1.2611874787,0.6403087269 H,0,1.7267459574,1.4354440252,-1.0907802975 C,0,2.9822954071,-0.2229142421,-0.5131979525 H,0,2.889743496,-0.7543102207,-1.4611854199 H,0,3.059996351,-0.9637615051,0.2818596803 H,0,3.911964509,0.3438692994,-0.5355173683 O,0,-1.966756166,0.1584551236,-0.1319788011 O,0,-2.07520595,-0.8410552843,-1.1354055568 H,0,-1.7410090539,-1.6120217033,-0.65453062 O,0,0.457685491,-0.7826195303,1.0197185207 O,0,-0.2924441662,-1.8448755041,0.9658386861 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5169 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5333 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.415 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5166 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4533 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0921 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5229 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4204 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9682 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3015 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.9366 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3148 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4942 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6685 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9012 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.4656 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.4075 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.4749 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.6521 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.2045 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.9843 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.0901 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.0412 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.9326 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.9965 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.7124 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.0822 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.769 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.8697 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.7058 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.0418 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6183 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.1751 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.1963 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9951 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.0401 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.7875 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.0001 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9499 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9368 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.4494 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 100.5514 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.702 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -54.6932 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 65.0759 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -171.8247 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -175.5964 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.8273 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 67.2721 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 64.5103 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -175.7206 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -52.6212 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -179.9498 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -55.7196 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) 64.1092 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -57.8594 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 66.3708 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -173.8004 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 61.0583 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -174.7115 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -54.8827 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 176.1797 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 58.0745 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -59.1915 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 69.7808 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -45.4574 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -167.4367 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -166.8923 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 77.8695 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -44.1098 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -51.8525 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -167.0907 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 70.93 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 82.7678 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -35.0221 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -153.1409 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.7699 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -59.3797 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -179.3115 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.1764 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 62.674 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -57.2578 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -59.8013 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -179.951 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 60.1173 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 96.7417 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 0.020967 2.662709 0.604881 2 6 0 -0.800186 1.962720 0.747140 3 1 0 -0.732570 1.537200 1.747205 4 1 0 -1.735687 2.511907 0.664891 5 6 0 -0.758752 0.873881 -0.308217 6 1 0 -0.748462 1.314526 -1.311812 7 6 0 0.469607 -0.040437 -0.229729 8 1 0 0.410168 -0.784324 -1.023131 9 6 0 1.792105 0.699716 -0.286401 10 1 0 1.922337 1.261187 0.640309 11 1 0 1.726746 1.435444 -1.090780 12 6 0 2.982295 -0.222914 -0.513198 13 1 0 2.889743 -0.754310 -1.461185 14 1 0 3.059996 -0.963762 0.281860 15 1 0 3.911965 0.343869 -0.535517 16 8 0 -1.966756 0.158455 -0.131979 17 8 0 -2.075206 -0.841055 -1.135406 18 1 0 -1.741009 -1.612022 -0.654531 19 8 0 0.457685 -0.782620 1.019719 20 8 0 -0.292444 -1.844876 0.965839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088354 0.000000 3 H 1.771861 1.088931 0.000000 4 H 1.764136 1.087903 1.768530 0.000000 5 C 2.154441 1.516926 2.159963 2.141138 0.000000 6 H 2.466441 2.159193 3.067152 2.513104 1.096119 7 C 2.864411 2.565012 2.800436 3.489718 1.533299 8 H 3.831963 3.484978 3.790790 4.280100 2.151074 9 C 2.790100 3.063227 3.348271 4.078518 2.556889 10 H 2.362356 2.813484 2.889626 3.866011 2.870182 11 H 2.700209 3.168810 3.756694 4.028597 2.665606 12 C 4.283268 4.546714 4.691231 5.579113 3.903897 13 H 4.916760 5.086701 5.354059 6.048387 4.158348 14 H 4.742502 4.866393 4.773427 5.935113 4.278780 15 H 4.670909 5.144924 5.310985 6.167442 4.706184 16 O 3.281050 2.321445 2.637325 2.495422 1.414980 17 O 4.438344 3.609821 3.970921 3.820824 2.314800 18 H 4.792077 3.953303 4.086916 4.329860 2.695269 19 O 3.497585 3.032067 2.706937 3.973750 2.446860 20 O 4.532861 3.847520 3.498954 4.599464 3.038470 6 7 8 9 10 6 H 0.000000 7 C 2.119085 0.000000 8 H 2.414732 1.089214 0.000000 9 C 2.807835 1.516588 2.157521 0.000000 10 H 3.308593 2.135794 3.039376 1.091330 0.000000 11 H 2.487997 2.121328 2.581729 1.092060 1.750797 12 C 4.113399 2.535203 2.681613 1.522904 2.157927 13 H 4.187951 2.807696 2.518151 2.167745 3.068287 14 H 4.715372 2.797207 2.959187 2.167400 2.524510 15 H 4.823316 3.477214 3.711221 2.163906 2.486495 16 O 2.052498 2.446422 2.707906 3.800770 4.115519 17 O 2.537302 2.817324 2.488556 4.248633 4.853137 18 H 3.159406 2.745389 2.334205 4.238225 4.832395 19 O 3.359887 1.453305 2.043403 2.384102 2.542893 20 O 3.921410 2.294799 2.361024 3.519715 3.828688 11 12 13 14 15 11 H 0.000000 12 C 2.158740 0.000000 13 H 2.506948 1.090701 0.000000 14 H 3.068857 1.089499 1.763820 0.000000 15 H 2.505001 1.089048 1.762894 1.761776 0.000000 16 O 4.023923 4.978341 5.117179 5.167095 5.895471 17 O 4.431623 5.132987 4.976382 5.328602 6.132709 18 H 4.637099 4.925363 4.778099 4.934240 5.982958 19 O 3.314291 3.006120 3.474276 2.710954 3.952187 20 O 4.366613 3.942363 4.148023 3.533136 4.972095 16 17 18 19 20 16 O 0.000000 17 O 1.420439 0.000000 18 H 1.859734 0.968152 0.000000 19 O 2.844283 3.326186 2.885355 0.000000 20 O 2.832288 2.932767 2.185900 1.301532 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 0.025140 2.655679 0.627668 2 6 0 -0.796451 1.955469 0.766257 3 1 0 -0.726234 1.520946 1.762264 4 1 0 -1.731507 2.506531 0.691868 5 6 0 -0.759717 0.876053 -0.298908 6 1 0 -0.752021 1.325634 -1.298554 7 6 0 0.467719 -0.040457 -0.232463 8 1 0 0.404842 -0.777150 -1.032286 9 6 0 1.790972 0.698529 -0.286692 10 1 0 1.924829 1.251535 0.644580 11 1 0 1.724021 1.441496 -1.084258 12 6 0 2.979270 -0.223516 -0.525473 13 1 0 2.883064 -0.746305 -1.477872 14 1 0 3.058527 -0.971534 0.262687 15 1 0 3.909584 0.342288 -0.545661 16 8 0 -1.968070 0.160583 -0.125257 17 8 0 -2.080943 -0.829786 -1.137224 18 1 0 -1.746217 -1.605433 -0.664311 19 8 0 0.458780 -0.793758 1.010337 20 8 0 -0.292865 -1.854557 0.949338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1084306 1.2016625 0.9924529 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.0024634854 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.9900587511 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866176390 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.82928720D+02 **** Warning!!: The largest beta MO coefficient is 0.82952644D+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= 6.61D+01 1.38D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.54D+00 4.32D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.95D-01 1.33D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-02 1.67D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-04 9.46D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-06 7.21D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-08 1.19D-05. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-10 1.10D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.43D-12 8.25D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-14 9.25D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.98D-15 4.91D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 7.54D-15 5.58D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.90D-15 5.02D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 4.26D-15 4.10D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 4.27D-15 3.79D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 3.34D-15 4.17D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 3.55D-15 3.28D-09. 2 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-15 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 492 with 63 vectors. Isotropic polarizability for W= 0.000000 82.72 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 -- -19.38339 -19.33409 -19.31714 -19.30603 -10.36221 Alpha occ. eigenvalues -- -10.35910 -10.30996 -10.29112 -10.28972 -1.31880 Alpha occ. eigenvalues -- -1.24017 -1.03091 -0.99789 -0.89749 -0.85973 Alpha occ. eigenvalues -- -0.79848 -0.73203 -0.69337 -0.65230 -0.62971 Alpha occ. eigenvalues -- -0.61844 -0.58171 -0.56202 -0.55339 -0.54183 Alpha occ. eigenvalues -- -0.53685 -0.50620 -0.48936 -0.47888 -0.46614 Alpha occ. eigenvalues -- -0.45196 -0.44596 -0.43940 -0.38976 -0.38799 Alpha occ. eigenvalues -- -0.37519 -0.35448 Alpha virt. eigenvalues -- 0.02585 0.03358 0.03693 0.04250 0.05361 Alpha virt. eigenvalues -- 0.05573 0.05889 0.06035 0.06711 0.07928 Alpha virt. eigenvalues -- 0.08366 0.09775 0.10711 0.10789 0.11307 Alpha virt. eigenvalues -- 0.11533 0.11783 0.12169 0.12483 0.12707 Alpha virt. eigenvalues -- 0.13383 0.13868 0.14235 0.14796 0.14864 Alpha virt. eigenvalues -- 0.15394 0.15458 0.16457 0.16717 0.17978 Alpha virt. eigenvalues -- 0.18273 0.19281 0.19929 0.20165 0.21012 Alpha virt. eigenvalues -- 0.21175 0.22083 0.22434 0.22649 0.23233 Alpha virt. eigenvalues -- 0.23525 0.23881 0.24411 0.25285 0.25348 Alpha virt. eigenvalues -- 0.25817 0.26004 0.27046 0.27424 0.27898 Alpha virt. eigenvalues -- 0.28289 0.28856 0.29096 0.29594 0.30318 Alpha virt. eigenvalues -- 0.31040 0.31230 0.31997 0.32587 0.32741 Alpha virt. eigenvalues -- 0.33196 0.33892 0.34675 0.35269 0.35956 Alpha virt. eigenvalues -- 0.36296 0.36785 0.37747 0.38175 0.38269 Alpha virt. eigenvalues -- 0.38333 0.39029 0.39601 0.39838 0.39976 Alpha virt. eigenvalues -- 0.40465 0.40919 0.41511 0.42007 0.42333 Alpha virt. eigenvalues -- 0.43239 0.43421 0.43872 0.44388 0.45065 Alpha virt. eigenvalues -- 0.45399 0.45678 0.46024 0.46222 0.47016 Alpha virt. eigenvalues -- 0.47305 0.47869 0.49229 0.49350 0.49775 Alpha virt. eigenvalues -- 0.50605 0.50886 0.51517 0.52263 0.52691 Alpha virt. eigenvalues -- 0.53203 0.53712 0.54319 0.55020 0.55558 Alpha virt. eigenvalues -- 0.55817 0.56362 0.57119 0.57260 0.57464 Alpha virt. eigenvalues -- 0.58581 0.59522 0.60462 0.60798 0.61106 Alpha virt. eigenvalues -- 0.61471 0.63062 0.63493 0.64149 0.64402 Alpha virt. eigenvalues -- 0.65419 0.66942 0.67448 0.68246 0.69246 Alpha virt. eigenvalues -- 0.69799 0.71150 0.72007 0.72324 0.73419 Alpha virt. eigenvalues -- 0.73708 0.75115 0.75790 0.76325 0.77081 Alpha virt. eigenvalues -- 0.77861 0.78220 0.78931 0.79825 0.80818 Alpha virt. eigenvalues -- 0.81018 0.81357 0.82141 0.82327 0.83275 Alpha virt. eigenvalues -- 0.83539 0.84158 0.85252 0.85657 0.86265 Alpha virt. eigenvalues -- 0.87031 0.87182 0.87935 0.88440 0.89326 Alpha virt. eigenvalues -- 0.90266 0.90696 0.91417 0.91680 0.92760 Alpha virt. eigenvalues -- 0.93102 0.93354 0.93545 0.93685 0.94607 Alpha virt. eigenvalues -- 0.95885 0.96814 0.97133 0.97733 0.98877 Alpha virt. eigenvalues -- 0.99324 0.99607 1.00270 1.00779 1.01380 Alpha virt. eigenvalues -- 1.02063 1.02640 1.02870 1.04112 1.04673 Alpha virt. eigenvalues -- 1.05069 1.06297 1.07041 1.07110 1.08299 Alpha virt. eigenvalues -- 1.08795 1.09169 1.10288 1.10373 1.11194 Alpha virt. eigenvalues -- 1.11461 1.12567 1.13462 1.14206 1.15624 Alpha virt. eigenvalues -- 1.16141 1.16806 1.17331 1.18105 1.18707 Alpha virt. eigenvalues -- 1.19457 1.19842 1.20263 1.21356 1.21989 Alpha virt. eigenvalues -- 1.23094 1.23712 1.24571 1.24787 1.25495 Alpha virt. eigenvalues -- 1.26662 1.27810 1.28414 1.28676 1.30412 Alpha virt. eigenvalues -- 1.30449 1.32398 1.33009 1.33283 1.33922 Alpha virt. eigenvalues -- 1.34686 1.35754 1.37341 1.37712 1.38060 Alpha virt. eigenvalues -- 1.39903 1.40663 1.41335 1.41795 1.43445 Alpha virt. eigenvalues -- 1.43993 1.44613 1.45344 1.45998 1.47050 Alpha virt. eigenvalues -- 1.48029 1.49114 1.49702 1.50277 1.50612 Alpha virt. eigenvalues -- 1.51546 1.51803 1.52621 1.53209 1.54342 Alpha virt. eigenvalues -- 1.54847 1.55692 1.56759 1.57010 1.57398 Alpha virt. eigenvalues -- 1.58083 1.58969 1.59967 1.60514 1.61336 Alpha virt. eigenvalues -- 1.62213 1.62816 1.63229 1.64052 1.64544 Alpha virt. eigenvalues -- 1.65812 1.65982 1.66784 1.68097 1.68678 Alpha virt. eigenvalues -- 1.70058 1.70287 1.70893 1.71697 1.72575 Alpha virt. eigenvalues -- 1.73326 1.74136 1.74999 1.75607 1.76147 Alpha virt. eigenvalues -- 1.77370 1.78270 1.79298 1.80627 1.80900 Alpha virt. eigenvalues -- 1.83033 1.83598 1.84295 1.84925 1.85115 Alpha virt. eigenvalues -- 1.86140 1.87279 1.87995 1.88497 1.89453 Alpha virt. eigenvalues -- 1.90581 1.91822 1.92136 1.93372 1.94570 Alpha virt. eigenvalues -- 1.96535 1.97499 1.97934 1.98408 2.01001 Alpha virt. eigenvalues -- 2.01742 2.01821 2.03031 2.04670 2.05109 Alpha virt. eigenvalues -- 2.06078 2.07059 2.08487 2.10490 2.10977 Alpha virt. eigenvalues -- 2.12572 2.13791 2.14472 2.15054 2.15772 Alpha virt. eigenvalues -- 2.16733 2.17975 2.18282 2.19218 2.19466 Alpha virt. eigenvalues -- 2.20918 2.21866 2.22592 2.23014 2.24827 Alpha virt. eigenvalues -- 2.25534 2.27261 2.28005 2.29693 2.30627 Alpha virt. eigenvalues -- 2.31980 2.32387 2.34121 2.35126 2.37097 Alpha virt. eigenvalues -- 2.37693 2.38309 2.39681 2.41663 2.43805 Alpha virt. eigenvalues -- 2.44510 2.44920 2.48402 2.49218 2.50300 Alpha virt. eigenvalues -- 2.52235 2.53084 2.53338 2.55970 2.56795 Alpha virt. eigenvalues -- 2.59029 2.62063 2.62966 2.63204 2.66164 Alpha virt. eigenvalues -- 2.66639 2.71091 2.72612 2.73704 2.74623 Alpha virt. eigenvalues -- 2.77305 2.79574 2.80674 2.81516 2.81886 Alpha virt. eigenvalues -- 2.83407 2.85165 2.86648 2.90035 2.90917 Alpha virt. eigenvalues -- 2.93557 2.96429 2.99132 3.00449 3.01049 Alpha virt. eigenvalues -- 3.04327 3.04584 3.07742 3.08593 3.09343 Alpha virt. eigenvalues -- 3.15363 3.16750 3.18407 3.19885 3.21219 Alpha virt. eigenvalues -- 3.22231 3.24400 3.24765 3.25669 3.29158 Alpha virt. eigenvalues -- 3.31048 3.31850 3.33281 3.33869 3.34856 Alpha virt. eigenvalues -- 3.36562 3.38181 3.40061 3.41339 3.41780 Alpha virt. eigenvalues -- 3.42712 3.44495 3.47417 3.48380 3.48959 Alpha virt. eigenvalues -- 3.50140 3.51099 3.52259 3.53305 3.55001 Alpha virt. eigenvalues -- 3.55514 3.56932 3.58446 3.58920 3.60257 Alpha virt. eigenvalues -- 3.61846 3.61938 3.63455 3.66079 3.66814 Alpha virt. eigenvalues -- 3.68685 3.69443 3.71523 3.71891 3.72982 Alpha virt. eigenvalues -- 3.74167 3.75845 3.77018 3.78427 3.79578 Alpha virt. eigenvalues -- 3.80811 3.81321 3.84022 3.85370 3.86368 Alpha virt. eigenvalues -- 3.88586 3.90667 3.91948 3.93155 3.94430 Alpha virt. eigenvalues -- 3.96301 3.96548 3.97520 4.00405 4.00874 Alpha virt. eigenvalues -- 4.04342 4.04924 4.05376 4.06282 4.06967 Alpha virt. eigenvalues -- 4.07480 4.08554 4.09028 4.12640 4.13729 Alpha virt. eigenvalues -- 4.14436 4.16174 4.17907 4.18525 4.19252 Alpha virt. eigenvalues -- 4.21241 4.21272 4.23372 4.24569 4.24770 Alpha virt. eigenvalues -- 4.27026 4.29099 4.31589 4.33645 4.36082 Alpha virt. eigenvalues -- 4.37168 4.38116 4.40530 4.41280 4.42841 Alpha virt. eigenvalues -- 4.43895 4.46580 4.47481 4.48590 4.51100 Alpha virt. eigenvalues -- 4.52191 4.53998 4.55198 4.56727 4.58629 Alpha virt. eigenvalues -- 4.59760 4.60084 4.60871 4.62832 4.64372 Alpha virt. eigenvalues -- 4.65983 4.67820 4.69545 4.71031 4.71995 Alpha virt. eigenvalues -- 4.72877 4.74859 4.78024 4.79916 4.80813 Alpha virt. eigenvalues -- 4.82381 4.85953 4.86315 4.87676 4.88667 Alpha virt. eigenvalues -- 4.90549 4.93081 4.94489 4.95537 4.97744 Alpha virt. eigenvalues -- 4.99105 4.99837 5.00789 5.02777 5.04147 Alpha virt. eigenvalues -- 5.06015 5.07293 5.09514 5.10229 5.11102 Alpha virt. eigenvalues -- 5.13287 5.16427 5.17051 5.19014 5.19433 Alpha virt. eigenvalues -- 5.20969 5.21411 5.23189 5.25637 5.27247 Alpha virt. eigenvalues -- 5.28688 5.29533 5.31656 5.34641 5.38604 Alpha virt. eigenvalues -- 5.39314 5.41351 5.44043 5.45586 5.47096 Alpha virt. eigenvalues -- 5.49972 5.52247 5.54129 5.56256 5.57591 Alpha virt. eigenvalues -- 5.63035 5.64611 5.66024 5.70297 5.70763 Alpha virt. eigenvalues -- 5.76170 5.78175 5.84943 5.85811 5.86747 Alpha virt. eigenvalues -- 5.90801 5.93911 5.94452 5.96474 5.99161 Alpha virt. eigenvalues -- 5.99866 6.01598 6.02907 6.06787 6.11878 Alpha virt. eigenvalues -- 6.17606 6.24547 6.25910 6.28610 6.31060 Alpha virt. eigenvalues -- 6.35581 6.38136 6.40599 6.43793 6.44525 Alpha virt. eigenvalues -- 6.48015 6.49599 6.51309 6.54077 6.55300 Alpha virt. eigenvalues -- 6.55968 6.58641 6.62246 6.64400 6.65694 Alpha virt. eigenvalues -- 6.67799 6.68148 6.71823 6.73153 6.79432 Alpha virt. eigenvalues -- 6.80945 6.81833 6.86258 6.93125 6.95490 Alpha virt. eigenvalues -- 6.97033 6.99663 7.01598 7.03267 7.04101 Alpha virt. eigenvalues -- 7.06098 7.09531 7.12148 7.15916 7.18202 Alpha virt. eigenvalues -- 7.24666 7.26327 7.30289 7.34411 7.43260 Alpha virt. eigenvalues -- 7.44407 7.44779 7.49947 7.64657 7.77384 Alpha virt. eigenvalues -- 7.80825 7.85639 7.96148 8.26420 8.38072 Alpha virt. eigenvalues -- 8.41931 13.71841 15.15776 15.57290 15.70734 Alpha virt. eigenvalues -- 17.42794 17.66360 17.90124 18.13396 18.98184 Beta occ. eigenvalues -- -19.37437 -19.31743 -19.31694 -19.30605 -10.36253 Beta occ. eigenvalues -- -10.35878 -10.30991 -10.29112 -10.28972 -1.29075 Beta occ. eigenvalues -- -1.23958 -1.02731 -0.97561 -0.88412 -0.85876 Beta occ. eigenvalues -- -0.79367 -0.73149 -0.68688 -0.64730 -0.61351 Beta occ. eigenvalues -- -0.60243 -0.57637 -0.55208 -0.54415 -0.53745 Beta occ. eigenvalues -- -0.50493 -0.49994 -0.48754 -0.47615 -0.46463 Beta occ. eigenvalues -- -0.45072 -0.44266 -0.43163 -0.38676 -0.36618 Beta occ. eigenvalues -- -0.35834 Beta virt. eigenvalues -- -0.04260 0.02593 0.03378 0.03707 0.04285 Beta virt. eigenvalues -- 0.05381 0.05579 0.05908 0.06055 0.06732 Beta virt. eigenvalues -- 0.07975 0.08384 0.09795 0.10751 0.10816 Beta virt. eigenvalues -- 0.11388 0.11563 0.11824 0.12197 0.12521 Beta virt. eigenvalues -- 0.12786 0.13421 0.14074 0.14330 0.14808 Beta virt. eigenvalues -- 0.15004 0.15411 0.15516 0.16503 0.16854 Beta virt. eigenvalues -- 0.18248 0.18331 0.19323 0.20040 0.20198 Beta virt. eigenvalues -- 0.21135 0.21294 0.22166 0.22583 0.22693 Beta virt. eigenvalues -- 0.23370 0.23886 0.23941 0.24775 0.25321 Beta virt. eigenvalues -- 0.25470 0.25904 0.26115 0.27103 0.27469 Beta virt. eigenvalues -- 0.27934 0.28341 0.28962 0.29208 0.29755 Beta virt. eigenvalues -- 0.30383 0.31084 0.31387 0.32045 0.32674 Beta virt. eigenvalues -- 0.32782 0.33221 0.33941 0.34763 0.35311 Beta virt. eigenvalues -- 0.36003 0.36391 0.36838 0.37781 0.38231 Beta virt. eigenvalues -- 0.38312 0.38359 0.39066 0.39647 0.39865 Beta virt. eigenvalues -- 0.40013 0.40527 0.40933 0.41547 0.42023 Beta virt. eigenvalues -- 0.42391 0.43262 0.43481 0.43896 0.44441 Beta virt. eigenvalues -- 0.45090 0.45409 0.45728 0.46046 0.46251 Beta virt. eigenvalues -- 0.47064 0.47400 0.47883 0.49293 0.49416 Beta virt. eigenvalues -- 0.49824 0.50621 0.51006 0.51553 0.52280 Beta virt. eigenvalues -- 0.52718 0.53214 0.53766 0.54369 0.55057 Beta virt. eigenvalues -- 0.55629 0.55849 0.56389 0.57140 0.57296 Beta virt. eigenvalues -- 0.57525 0.58621 0.59542 0.60495 0.60835 Beta virt. eigenvalues -- 0.61173 0.61538 0.63157 0.63524 0.64212 Beta virt. eigenvalues -- 0.64422 0.65451 0.66983 0.67522 0.68405 Beta virt. eigenvalues -- 0.69286 0.69854 0.71220 0.72029 0.72435 Beta virt. eigenvalues -- 0.73537 0.73897 0.75182 0.75885 0.76374 Beta virt. eigenvalues -- 0.77206 0.77904 0.78237 0.78995 0.79935 Beta virt. eigenvalues -- 0.80852 0.81074 0.81517 0.82183 0.82364 Beta virt. eigenvalues -- 0.83391 0.83643 0.84319 0.85392 0.85694 Beta virt. eigenvalues -- 0.86412 0.87113 0.87314 0.87981 0.88507 Beta virt. eigenvalues -- 0.89389 0.90326 0.90739 0.91521 0.91717 Beta virt. eigenvalues -- 0.92850 0.93145 0.93453 0.93654 0.93751 Beta virt. eigenvalues -- 0.94663 0.95903 0.96860 0.97245 0.97833 Beta virt. eigenvalues -- 0.99048 0.99396 0.99659 1.00286 1.00817 Beta virt. eigenvalues -- 1.01519 1.02133 1.02677 1.02999 1.04155 Beta virt. eigenvalues -- 1.04735 1.05129 1.06395 1.07077 1.07282 Beta virt. eigenvalues -- 1.08332 1.08862 1.09248 1.10317 1.10397 Beta virt. eigenvalues -- 1.11227 1.11528 1.12646 1.13489 1.14289 Beta virt. eigenvalues -- 1.15704 1.16169 1.16861 1.17349 1.18218 Beta virt. eigenvalues -- 1.18801 1.19501 1.19981 1.20288 1.21390 Beta virt. eigenvalues -- 1.22041 1.23132 1.23774 1.24641 1.24876 Beta virt. eigenvalues -- 1.25553 1.26833 1.27867 1.28487 1.28719 Beta virt. eigenvalues -- 1.30464 1.30497 1.32447 1.33129 1.33298 Beta virt. eigenvalues -- 1.33969 1.34743 1.35782 1.37372 1.37748 Beta virt. eigenvalues -- 1.38099 1.39936 1.40707 1.41441 1.42022 Beta virt. eigenvalues -- 1.43511 1.44182 1.44660 1.45557 1.46063 Beta virt. eigenvalues -- 1.47110 1.48114 1.49174 1.49844 1.50390 Beta virt. eigenvalues -- 1.50819 1.51583 1.51887 1.52735 1.53252 Beta virt. eigenvalues -- 1.54437 1.54890 1.55768 1.56781 1.57038 Beta virt. eigenvalues -- 1.57422 1.58150 1.59029 1.60004 1.60571 Beta virt. eigenvalues -- 1.61411 1.62292 1.62861 1.63323 1.64130 Beta virt. eigenvalues -- 1.64577 1.65866 1.66051 1.66931 1.68174 Beta virt. eigenvalues -- 1.68791 1.70238 1.70352 1.70961 1.71799 Beta virt. eigenvalues -- 1.72659 1.73409 1.74180 1.75040 1.75694 Beta virt. eigenvalues -- 1.76282 1.77448 1.78502 1.79387 1.80677 Beta virt. eigenvalues -- 1.81200 1.83098 1.83637 1.84393 1.84962 Beta virt. eigenvalues -- 1.85199 1.86235 1.87393 1.88066 1.88556 Beta virt. eigenvalues -- 1.89525 1.90670 1.91871 1.92171 1.93414 Beta virt. eigenvalues -- 1.94708 1.96603 1.97740 1.98074 1.98515 Beta virt. eigenvalues -- 2.01143 2.01836 2.01873 2.03226 2.04874 Beta virt. eigenvalues -- 2.05437 2.06406 2.07348 2.08711 2.10582 Beta virt. eigenvalues -- 2.11335 2.12836 2.13935 2.14714 2.15150 Beta virt. eigenvalues -- 2.16003 2.17515 2.18191 2.18871 2.19490 Beta virt. eigenvalues -- 2.19643 2.21155 2.22482 2.22787 2.23335 Beta virt. eigenvalues -- 2.25267 2.25799 2.27587 2.28344 2.29798 Beta virt. eigenvalues -- 2.30793 2.32163 2.32743 2.34532 2.35264 Beta virt. eigenvalues -- 2.37373 2.37909 2.38517 2.39936 2.41998 Beta virt. eigenvalues -- 2.44112 2.44773 2.45234 2.48642 2.49551 Beta virt. eigenvalues -- 2.50665 2.52355 2.53369 2.53765 2.56242 Beta virt. eigenvalues -- 2.57024 2.59340 2.62426 2.63117 2.63708 Beta virt. eigenvalues -- 2.66371 2.66837 2.71357 2.72883 2.73839 Beta virt. eigenvalues -- 2.74848 2.77492 2.79750 2.81022 2.81675 Beta virt. eigenvalues -- 2.82035 2.83546 2.85466 2.87038 2.90184 Beta virt. eigenvalues -- 2.91108 2.93892 2.96751 2.99291 3.00712 Beta virt. eigenvalues -- 3.01275 3.04431 3.04950 3.07806 3.08744 Beta virt. eigenvalues -- 3.09543 3.15650 3.17056 3.18555 3.20004 Beta virt. eigenvalues -- 3.21333 3.22664 3.24439 3.24865 3.25867 Beta virt. eigenvalues -- 3.29272 3.31127 3.31913 3.33778 3.34014 Beta virt. eigenvalues -- 3.34958 3.36734 3.38864 3.40155 3.41651 Beta virt. eigenvalues -- 3.42006 3.43011 3.44658 3.47453 3.48489 Beta virt. eigenvalues -- 3.49001 3.50210 3.51189 3.52383 3.53364 Beta virt. eigenvalues -- 3.55160 3.55552 3.56994 3.58477 3.59044 Beta virt. eigenvalues -- 3.60323 3.61953 3.62033 3.63511 3.66106 Beta virt. eigenvalues -- 3.66834 3.68766 3.69545 3.71581 3.71961 Beta virt. eigenvalues -- 3.73032 3.74209 3.75872 3.77067 3.78460 Beta virt. eigenvalues -- 3.79625 3.80855 3.81378 3.84104 3.85399 Beta virt. eigenvalues -- 3.86456 3.88628 3.90719 3.92008 3.93242 Beta virt. eigenvalues -- 3.94477 3.96360 3.96627 3.97596 4.00467 Beta virt. eigenvalues -- 4.00954 4.04422 4.04979 4.05425 4.06362 Beta virt. eigenvalues -- 4.07077 4.07569 4.08666 4.09197 4.12768 Beta virt. eigenvalues -- 4.13868 4.14473 4.16361 4.17943 4.18653 Beta virt. eigenvalues -- 4.19373 4.21293 4.21537 4.23437 4.24687 Beta virt. eigenvalues -- 4.24983 4.27070 4.29254 4.31677 4.33745 Beta virt. eigenvalues -- 4.36144 4.37321 4.38253 4.40576 4.41638 Beta virt. eigenvalues -- 4.43414 4.44402 4.46847 4.47606 4.48748 Beta virt. eigenvalues -- 4.51166 4.52244 4.54175 4.55911 4.57103 Beta virt. eigenvalues -- 4.59213 4.59886 4.60332 4.61078 4.62921 Beta virt. eigenvalues -- 4.64621 4.66745 4.67895 4.69879 4.71299 Beta virt. eigenvalues -- 4.72411 4.73332 4.74993 4.78393 4.80072 Beta virt. eigenvalues -- 4.81073 4.82532 4.86198 4.86568 4.87873 Beta virt. eigenvalues -- 4.88806 4.90624 4.93375 4.94717 4.95625 Beta virt. eigenvalues -- 4.97871 4.99231 4.99945 5.00926 5.02901 Beta virt. eigenvalues -- 5.04303 5.06091 5.07372 5.09617 5.10343 Beta virt. eigenvalues -- 5.11210 5.13395 5.16490 5.17096 5.19073 Beta virt. eigenvalues -- 5.19517 5.21060 5.21526 5.23339 5.25869 Beta virt. eigenvalues -- 5.27318 5.28744 5.29598 5.31699 5.34727 Beta virt. eigenvalues -- 5.38657 5.39372 5.41377 5.44122 5.45673 Beta virt. eigenvalues -- 5.47142 5.50009 5.52312 5.54222 5.56297 Beta virt. eigenvalues -- 5.57640 5.63084 5.64676 5.66069 5.70341 Beta virt. eigenvalues -- 5.70851 5.76428 5.78294 5.85483 5.86440 Beta virt. eigenvalues -- 5.86805 5.91512 5.94095 5.95009 5.96841 Beta virt. eigenvalues -- 5.99280 6.00689 6.02746 6.03129 6.06888 Beta virt. eigenvalues -- 6.12212 6.17809 6.26092 6.27379 6.30570 Beta virt. eigenvalues -- 6.31282 6.36597 6.40271 6.42675 6.45321 Beta virt. eigenvalues -- 6.46319 6.48126 6.49851 6.51945 6.55381 Beta virt. eigenvalues -- 6.55728 6.56563 6.58779 6.62329 6.64945 Beta virt. eigenvalues -- 6.66038 6.69225 6.69489 6.72272 6.74876 Beta virt. eigenvalues -- 6.80541 6.82490 6.85501 6.90299 6.93969 Beta virt. eigenvalues -- 6.96091 6.97840 7.00964 7.02050 7.03858 Beta virt. eigenvalues -- 7.06304 7.07999 7.09988 7.13006 7.17084 Beta virt. eigenvalues -- 7.20801 7.26146 7.27357 7.31913 7.35668 Beta virt. eigenvalues -- 7.44571 7.45081 7.45399 7.52238 7.64704 Beta virt. eigenvalues -- 7.77475 7.80928 7.86569 7.97363 8.26444 Beta virt. eigenvalues -- 8.38836 8.42186 13.74634 15.15819 15.57476 Beta virt. eigenvalues -- 15.71934 17.42799 17.66401 17.90121 18.13400 Beta virt. eigenvalues -- 18.98191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392499 0.314229 -0.005569 -0.019644 0.036268 -0.009982 2 C 0.314229 6.182964 0.358468 0.506335 -0.272899 -0.107249 3 H -0.005569 0.358468 0.381815 0.006595 0.049263 0.000055 4 H -0.019644 0.506335 0.006595 0.434936 -0.057754 -0.030883 5 C 0.036268 -0.272899 0.049263 -0.057754 6.089687 0.408300 6 H -0.009982 -0.107249 0.000055 -0.030883 0.408300 0.524188 7 C -0.011688 0.053515 -0.071872 -0.015037 -0.315982 -0.046568 8 H 0.006812 0.021882 -0.003504 -0.002280 -0.165483 -0.031363 9 C 0.010061 -0.060962 -0.004989 -0.005364 -0.016924 -0.013977 10 H -0.011791 -0.016879 -0.013203 -0.001093 -0.068001 -0.003951 11 H 0.004382 -0.003896 -0.001282 -0.000428 -0.002564 -0.008343 12 C -0.001272 -0.005178 0.002375 -0.000597 -0.001202 0.002939 13 H -0.000295 0.001012 0.000290 0.000210 0.010335 0.000274 14 H 0.000039 0.000809 0.000346 -0.000127 0.003967 0.000809 15 H -0.000548 -0.000263 0.000041 0.000045 0.002154 -0.000019 16 O -0.006642 0.036927 0.005827 0.024704 -0.154695 -0.038732 17 O 0.001727 -0.018513 -0.004247 -0.004986 -0.033483 0.001458 18 H 0.000195 0.001193 0.000415 -0.001130 0.005778 0.010297 19 O -0.002377 0.011705 0.015522 0.006486 0.106972 0.010389 20 O 0.002037 -0.009566 0.005950 -0.001223 0.010150 -0.001465 7 8 9 10 11 12 1 H -0.011688 0.006812 0.010061 -0.011791 0.004382 -0.001272 2 C 0.053515 0.021882 -0.060962 -0.016879 -0.003896 -0.005178 3 H -0.071872 -0.003504 -0.004989 -0.013203 -0.001282 0.002375 4 H -0.015037 -0.002280 -0.005364 -0.001093 -0.000428 -0.000597 5 C -0.315982 -0.165483 -0.016924 -0.068001 -0.002564 -0.001202 6 H -0.046568 -0.031363 -0.013977 -0.003951 -0.008343 0.002939 7 C 5.875889 0.357024 -0.279902 -0.051318 -0.048985 0.050362 8 H 0.357024 0.618811 -0.114755 -0.009844 0.020674 0.001075 9 C -0.279902 -0.114755 6.287190 0.490829 0.389514 -0.088985 10 H -0.051318 -0.009844 0.490829 0.547670 -0.028369 -0.055283 11 H -0.048985 0.020674 0.389514 -0.028369 0.400435 -0.029321 12 C 0.050362 0.001075 -0.088985 -0.055283 -0.029321 5.972247 13 H 0.001018 -0.012908 0.003365 -0.004322 -0.007728 0.384826 14 H -0.007574 0.000652 0.004641 -0.005692 0.000420 0.376071 15 H -0.018536 -0.008559 -0.045402 -0.003856 -0.011559 0.445963 16 O 0.008987 0.028445 -0.000621 0.007057 0.001304 -0.002516 17 O 0.027108 -0.037099 -0.009917 0.000422 -0.001879 0.002497 18 H 0.018550 -0.015756 -0.004609 -0.000397 -0.000869 0.000202 19 O -0.175917 -0.077066 0.066355 0.020384 0.007291 -0.016499 20 O -0.123477 0.033174 -0.005590 -0.004899 -0.000515 0.003460 13 14 15 16 17 18 1 H -0.000295 0.000039 -0.000548 -0.006642 0.001727 0.000195 2 C 0.001012 0.000809 -0.000263 0.036927 -0.018513 0.001193 3 H 0.000290 0.000346 0.000041 0.005827 -0.004247 0.000415 4 H 0.000210 -0.000127 0.000045 0.024704 -0.004986 -0.001130 5 C 0.010335 0.003967 0.002154 -0.154695 -0.033483 0.005778 6 H 0.000274 0.000809 -0.000019 -0.038732 0.001458 0.010297 7 C 0.001018 -0.007574 -0.018536 0.008987 0.027108 0.018550 8 H -0.012908 0.000652 -0.008559 0.028445 -0.037099 -0.015756 9 C 0.003365 0.004641 -0.045402 -0.000621 -0.009917 -0.004609 10 H -0.004322 -0.005692 -0.003856 0.007057 0.000422 -0.000397 11 H -0.007728 0.000420 -0.011559 0.001304 -0.001879 -0.000869 12 C 0.384826 0.376071 0.445963 -0.002516 0.002497 0.000202 13 H 0.361655 0.010614 0.003816 -0.000536 0.001264 -0.000105 14 H 0.010614 0.356570 -0.014893 -0.000367 0.000357 0.000139 15 H 0.003816 -0.014893 0.393883 -0.000354 0.000295 0.000185 16 O -0.000536 -0.000367 -0.000354 8.779098 -0.230076 0.026430 17 O 0.001264 0.000357 0.000295 -0.230076 8.556813 0.169005 18 H -0.000105 0.000139 0.000185 0.026430 0.169005 0.535287 19 O -0.002987 -0.010110 0.000857 -0.015110 0.001187 -0.009712 20 O -0.003015 0.003788 -0.001039 -0.010014 -0.002007 0.002061 19 20 1 H -0.002377 0.002037 2 C 0.011705 -0.009566 3 H 0.015522 0.005950 4 H 0.006486 -0.001223 5 C 0.106972 0.010150 6 H 0.010389 -0.001465 7 C -0.175917 -0.123477 8 H -0.077066 0.033174 9 C 0.066355 -0.005590 10 H 0.020384 -0.004899 11 H 0.007291 -0.000515 12 C -0.016499 0.003460 13 H -0.002987 -0.003015 14 H -0.010110 0.003788 15 H 0.000857 -0.001039 16 O -0.015110 -0.010014 17 O 0.001187 -0.002007 18 H -0.009712 0.002061 19 O 8.630377 -0.287176 20 O -0.287176 8.787548 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000038 -0.002140 -0.000116 -0.000834 -0.003728 0.001141 2 C -0.002140 0.003959 -0.002618 -0.000215 -0.009233 0.000043 3 H -0.000116 -0.002618 -0.001276 -0.002572 -0.003183 0.000878 4 H -0.000834 -0.000215 -0.002572 0.004734 -0.007822 -0.001183 5 C -0.003728 -0.009233 -0.003183 -0.007822 0.002181 0.015059 6 H 0.001141 0.000043 0.000878 -0.001183 0.015059 0.002467 7 C 0.004661 -0.001430 0.007834 0.004927 0.036491 -0.007269 8 H 0.000022 0.003759 0.000503 0.000874 -0.022421 -0.006006 9 C 0.000962 0.003584 0.000828 0.001135 0.010852 0.001527 10 H 0.000918 0.003058 0.001538 0.000313 0.007591 -0.000879 11 H -0.000782 0.000748 -0.000213 0.000357 -0.002183 -0.001380 12 C 0.000066 -0.000417 -0.000082 0.000036 -0.002301 0.000177 13 H -0.000062 -0.000104 -0.000056 0.000015 0.000004 0.000198 14 H -0.000014 -0.000101 -0.000018 -0.000038 -0.000113 0.000014 15 H -0.000007 0.000203 -0.000030 0.000059 0.000761 0.000197 16 O 0.000392 0.000080 0.001133 -0.000479 0.001441 -0.000973 17 O -0.000002 -0.000170 -0.000105 0.000192 -0.002411 -0.000542 18 H -0.000039 -0.000174 -0.000065 -0.000055 0.003527 0.000457 19 O -0.001051 0.004874 -0.004449 0.001544 -0.037661 -0.001392 20 O 0.000082 -0.003246 0.000433 -0.001009 0.012454 0.001219 7 8 9 10 11 12 1 H 0.004661 0.000022 0.000962 0.000918 -0.000782 0.000066 2 C -0.001430 0.003759 0.003584 0.003058 0.000748 -0.000417 3 H 0.007834 0.000503 0.000828 0.001538 -0.000213 -0.000082 4 H 0.004927 0.000874 0.001135 0.000313 0.000357 0.000036 5 C 0.036491 -0.022421 0.010852 0.007591 -0.002183 -0.002301 6 H -0.007269 -0.006006 0.001527 -0.000879 -0.001380 0.000177 7 C -0.035451 0.002346 -0.027777 0.014323 0.008114 -0.012000 8 H 0.002346 0.071387 -0.028197 0.001331 0.006010 -0.001737 9 C -0.027777 -0.028197 0.036309 -0.020130 -0.013434 0.014503 10 H 0.014323 0.001331 -0.020130 -0.012273 0.005432 0.001762 11 H 0.008114 0.006010 -0.013434 0.005432 0.005714 -0.003266 12 C -0.012000 -0.001737 0.014503 0.001762 -0.003266 0.003421 13 H -0.005273 -0.004896 0.005597 0.000923 -0.000904 -0.000874 14 H 0.003394 0.001871 -0.002029 0.001804 0.000575 -0.000485 15 H -0.014339 -0.003474 0.007803 -0.002664 -0.003630 -0.000225 16 O -0.002786 -0.000014 -0.000559 -0.000552 -0.000107 0.000142 17 O 0.002058 0.000842 0.000130 0.000120 0.000042 0.000023 18 H -0.001577 -0.002417 0.000158 0.000102 -0.000070 -0.000062 19 O 0.025351 -0.021198 0.021271 -0.004811 -0.000380 0.000259 20 O -0.010082 0.009794 -0.006588 0.000229 -0.000137 0.000638 13 14 15 16 17 18 1 H -0.000062 -0.000014 -0.000007 0.000392 -0.000002 -0.000039 2 C -0.000104 -0.000101 0.000203 0.000080 -0.000170 -0.000174 3 H -0.000056 -0.000018 -0.000030 0.001133 -0.000105 -0.000065 4 H 0.000015 -0.000038 0.000059 -0.000479 0.000192 -0.000055 5 C 0.000004 -0.000113 0.000761 0.001441 -0.002411 0.003527 6 H 0.000198 0.000014 0.000197 -0.000973 -0.000542 0.000457 7 C -0.005273 0.003394 -0.014339 -0.002786 0.002058 -0.001577 8 H -0.004896 0.001871 -0.003474 -0.000014 0.000842 -0.002417 9 C 0.005597 -0.002029 0.007803 -0.000559 0.000130 0.000158 10 H 0.000923 0.001804 -0.002664 -0.000552 0.000120 0.000102 11 H -0.000904 0.000575 -0.003630 -0.000107 0.000042 -0.000070 12 C -0.000874 -0.000485 -0.000225 0.000142 0.000023 -0.000062 13 H 0.001287 -0.001490 0.002692 0.000020 -0.000030 0.000002 14 H -0.001490 0.002624 -0.004509 0.000007 0.000003 0.000012 15 H 0.002692 -0.004509 0.015185 0.000010 -0.000009 -0.000014 16 O 0.000020 0.000007 0.000010 0.007923 -0.000029 -0.000343 17 O -0.000030 0.000003 -0.000009 -0.000029 -0.000745 -0.000410 18 H 0.000002 0.000012 -0.000014 -0.000343 -0.000410 0.000872 19 O 0.003837 -0.001366 0.003437 0.003567 0.000290 -0.000978 20 O -0.000601 0.000741 -0.000683 -0.002306 -0.000822 0.000897 19 20 1 H -0.001051 0.000082 2 C 0.004874 -0.003246 3 H -0.004449 0.000433 4 H 0.001544 -0.001009 5 C -0.037661 0.012454 6 H -0.001392 0.001219 7 C 0.025351 -0.010082 8 H -0.021198 0.009794 9 C 0.021271 -0.006588 10 H -0.004811 0.000229 11 H -0.000380 -0.000137 12 C 0.000259 0.000638 13 H 0.003837 -0.000601 14 H -0.001366 0.000741 15 H 0.003437 -0.000683 16 O 0.003567 -0.002306 17 O 0.000290 -0.000822 18 H -0.000978 0.000897 19 O 0.461088 -0.156777 20 O -0.156777 0.848144 Mulliken charges and spin densities: 1 2 1 H 0.301560 -0.000495 2 C -0.993635 0.000460 3 H 0.277706 -0.001635 4 H 0.161235 -0.000021 5 C 0.366113 -0.000695 6 H 0.333823 0.003752 7 C 0.774401 -0.008485 8 H 0.390068 0.008380 9 C -0.599960 0.005947 10 H 0.212537 -0.001866 11 H 0.321718 0.000507 12 C -1.041162 -0.000423 13 H 0.253218 0.000284 14 H 0.279542 0.000882 15 H 0.257788 0.000761 16 O -0.459116 0.006567 17 O -0.419924 -0.001575 18 H 0.262840 -0.000177 19 O -0.280572 0.295454 20 O -0.398181 0.692379 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.253133 -0.001692 5 C 0.699937 0.003058 7 C 1.164469 -0.000105 9 C -0.065705 0.004587 12 C -0.250614 0.001505 16 O -0.459116 0.006567 17 O -0.157084 -0.001752 19 O -0.280572 0.295454 20 O -0.398181 0.692379 APT charges: 1 1 H 0.007643 2 C -0.007006 3 H 0.019367 4 H 0.014918 5 C 0.426196 6 H -0.049232 7 C 0.278425 8 H -0.008012 9 C 0.075784 10 H -0.010146 11 H -0.013675 12 C 0.053498 13 H -0.014272 14 H 0.001910 15 H -0.016622 16 O -0.336004 17 O -0.310154 18 H 0.284009 19 O -0.286746 20 O -0.109880 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.034922 5 C 0.376964 7 C 0.270413 9 C 0.051962 12 C 0.024513 16 O -0.336004 17 O -0.026144 19 O -0.286746 20 O -0.109880 Electronic spatial extent (au): = 1319.6460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9166 Y= 1.9851 Z= -0.9428 Tot= 3.6518 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4387 YY= -52.4392 ZZ= -56.8659 XY= 0.3103 XZ= -2.5840 YZ= 2.2555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5241 YY= 3.4754 ZZ= -0.9513 XY= 0.3103 XZ= -2.5840 YZ= 2.2555 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1034 YYY= -8.6282 ZZZ= 2.5006 XYY= -9.7334 XXY= -2.2587 XXZ= 6.1053 XZZ= -0.6999 YZZ= 0.6711 YYZ= -4.8234 XYZ= 0.1788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -979.1287 YYYY= -470.4270 ZZZZ= -244.6739 XXXY= 10.1894 XXXZ= -4.3164 YYYX= 13.1239 YYYZ= 5.9670 ZZZX= 2.5185 ZZZY= -3.3134 XXYY= -222.6365 XXZZ= -207.8275 YYZZ= -122.0446 XXYZ= -5.4138 YYXZ= 6.3198 ZZXY= -1.8920 N-N= 5.129900587511D+02 E-N=-2.192644248844D+03 KE= 4.950175260151D+02 Exact polarizability: 87.323 3.856 87.862 -0.969 1.183 72.975 Approx polarizability: 84.849 6.395 94.284 0.607 1.266 84.085 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.07940 0.02833 0.02649 2 C(13) 0.00001 0.01079 0.00385 0.00360 3 H(1) -0.00002 -0.09503 -0.03391 -0.03170 4 H(1) -0.00001 -0.03469 -0.01238 -0.01157 5 C(13) 0.01008 11.33029 4.04293 3.77938 6 H(1) 0.00132 5.88391 2.09952 1.96266 7 C(13) -0.01013 -11.39069 -4.06448 -3.79952 8 H(1) 0.00211 9.42206 3.36202 3.14286 9 C(13) 0.00163 1.82764 0.65215 0.60964 10 H(1) -0.00018 -0.81456 -0.29065 -0.27171 11 H(1) -0.00022 -0.98411 -0.35115 -0.32826 12 C(13) -0.00025 -0.27832 -0.09931 -0.09284 13 H(1) 0.00012 0.53792 0.19194 0.17943 14 H(1) 0.00006 0.24966 0.08909 0.08328 15 H(1) -0.00002 -0.08121 -0.02898 -0.02709 16 O(17) 0.00079 -0.47938 -0.17105 -0.15990 17 O(17) 0.00021 -0.12670 -0.04521 -0.04226 18 H(1) 0.00020 0.90310 0.32225 0.30124 19 O(17) 0.04157 -25.20168 -8.99258 -8.40637 20 O(17) 0.04124 -24.99771 -8.91980 -8.33834 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002219 0.004384 -0.002166 2 Atom -0.002906 0.006048 -0.003142 3 Atom -0.003578 0.007315 -0.003737 4 Atom -0.000926 0.002694 -0.001768 5 Atom 0.005608 0.006055 -0.011663 6 Atom -0.003006 0.001063 0.001943 7 Atom -0.004651 0.001069 0.003582 8 Atom -0.008787 -0.006749 0.015536 9 Atom 0.000473 0.003479 -0.003952 10 Atom 0.000112 0.004258 -0.004369 11 Atom -0.001047 0.001218 -0.000171 12 Atom 0.003004 -0.002793 -0.000211 13 Atom 0.001464 -0.002164 0.000700 14 Atom 0.008475 -0.004337 -0.004137 15 Atom 0.001952 -0.000905 -0.001047 16 Atom -0.000388 0.004691 -0.004303 17 Atom 0.000168 -0.005465 0.005297 18 Atom 0.002648 -0.010110 0.007462 19 Atom 0.691564 -0.122999 -0.568565 20 Atom 1.309624 -0.232679 -1.076945 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000017 0.000145 -0.000458 2 Atom -0.002681 0.000210 -0.001214 3 Atom -0.003775 -0.001082 0.003539 4 Atom -0.002095 0.000061 -0.000188 5 Atom -0.020209 0.009971 -0.011586 6 Atom -0.001317 0.000546 -0.004395 7 Atom 0.001507 -0.000928 -0.015332 8 Atom 0.002422 -0.003830 -0.008887 9 Atom 0.008710 -0.003704 -0.004843 10 Atom 0.006223 -0.001018 -0.001199 11 Atom 0.002201 -0.001674 -0.002991 12 Atom 0.002772 -0.003563 -0.001969 13 Atom 0.000943 -0.003591 -0.000637 14 Atom 0.001316 -0.003397 -0.000394 15 Atom 0.001574 -0.001420 -0.000656 16 Atom -0.026160 0.022797 -0.022655 17 Atom 0.001297 0.002070 -0.001960 18 Atom -0.000411 0.014777 -0.000317 19 Atom -1.062791 -0.605066 0.376432 20 Atom -1.903449 -1.045754 0.711197 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.256 -0.448 -0.419 0.7321 -0.0481 -0.6795 1 H(1) Bbb -0.0021 -1.100 -0.392 -0.367 0.6812 0.0502 0.7304 Bcc 0.0044 2.356 0.841 0.786 0.0010 0.9976 -0.0695 Baa -0.0037 -0.494 -0.176 -0.165 0.9126 0.2876 0.2906 2 C(13) Bbb -0.0033 -0.437 -0.156 -0.146 -0.3129 0.0337 0.9492 Bcc 0.0069 0.931 0.332 0.311 -0.2632 0.9572 -0.1207 Baa -0.0048 -2.554 -0.911 -0.852 -0.5303 -0.3861 0.7548 3 H(1) Bbb -0.0047 -2.529 -0.903 -0.844 0.7977 0.0741 0.5984 Bcc 0.0095 5.084 1.814 1.696 -0.2870 0.9195 0.2687 Baa -0.0019 -1.008 -0.360 -0.336 0.8882 0.4142 0.1989 4 H(1) Bbb -0.0018 -0.945 -0.337 -0.315 -0.1957 -0.0505 0.9794 Bcc 0.0037 1.953 0.697 0.651 -0.4157 0.9088 -0.0362 Baa -0.0174 -2.333 -0.833 -0.778 0.0025 0.4448 0.8956 5 C(13) Bbb -0.0141 -1.885 -0.673 -0.629 0.7535 0.5879 -0.2941 Bcc 0.0314 4.219 1.505 1.407 -0.6574 0.6756 -0.3337 Baa -0.0037 -1.959 -0.699 -0.653 0.7743 0.5326 0.3416 6 H(1) Bbb -0.0024 -1.298 -0.463 -0.433 0.6169 -0.5154 -0.5948 Bcc 0.0061 3.256 1.162 1.086 0.1407 -0.6713 0.7277 Baa -0.0131 -1.756 -0.627 -0.586 -0.0574 0.7364 0.6742 7 C(13) Bbb -0.0048 -0.638 -0.228 -0.213 0.9955 -0.0089 0.0945 Bcc 0.0178 2.394 0.854 0.798 -0.0756 -0.6765 0.7325 Baa -0.0107 -5.707 -2.036 -1.904 -0.6312 0.7579 0.1646 8 H(1) Bbb -0.0086 -4.612 -1.646 -1.538 0.7599 0.5619 0.3269 Bcc 0.0193 10.319 3.682 3.442 -0.1553 -0.3314 0.9306 Baa -0.0070 -0.933 -0.333 -0.311 -0.6603 0.6895 0.2976 9 C(13) Bbb -0.0061 -0.812 -0.290 -0.271 0.4483 0.0440 0.8928 Bcc 0.0130 1.745 0.623 0.582 0.6025 0.7230 -0.3381 Baa -0.0046 -2.464 -0.879 -0.822 0.4295 -0.1816 0.8846 10 H(1) Bbb -0.0043 -2.300 -0.821 -0.767 0.6908 -0.5648 -0.4514 Bcc 0.0089 4.764 1.700 1.589 0.5817 0.8050 -0.1171 Baa -0.0026 -1.366 -0.487 -0.456 -0.2103 0.6792 0.7032 11 H(1) Bbb -0.0023 -1.240 -0.442 -0.414 0.8816 -0.1791 0.4367 Bcc 0.0049 2.606 0.930 0.869 0.4225 0.7117 -0.5611 Baa -0.0040 -0.542 -0.194 -0.181 -0.2357 0.9359 0.2619 12 C(13) Bbb -0.0025 -0.335 -0.120 -0.112 0.5712 -0.0847 0.8165 Bcc 0.0065 0.878 0.313 0.293 0.7863 0.3420 -0.5146 Baa -0.0026 -1.396 -0.498 -0.466 0.6376 -0.4873 0.5967 13 H(1) Bbb -0.0023 -1.204 -0.430 -0.402 0.2261 0.8588 0.4597 Bcc 0.0049 2.600 0.928 0.867 0.7364 0.1583 -0.6577 Baa -0.0050 -2.668 -0.952 -0.890 0.2325 0.1127 0.9660 14 H(1) Bbb -0.0045 -2.383 -0.850 -0.795 -0.1231 0.9887 -0.0857 Bcc 0.0095 5.052 1.803 1.685 0.9648 0.0990 -0.2438 Baa -0.0016 -0.873 -0.311 -0.291 0.0275 0.6343 0.7726 15 H(1) Bbb -0.0016 -0.846 -0.302 -0.282 -0.5132 0.6722 -0.5337 Bcc 0.0032 1.719 0.613 0.573 0.8578 0.3818 -0.3440 Baa -0.0255 1.843 0.658 0.615 0.7752 0.2307 -0.5881 16 O(17) Bbb -0.0226 1.638 0.585 0.546 0.2460 0.7472 0.6174 Bcc 0.0481 -3.481 -1.242 -1.161 -0.5818 0.6233 -0.5225 Baa -0.0062 0.452 0.161 0.151 -0.2575 0.9440 0.2065 17 O(17) Bbb 0.0000 -0.003 -0.001 -0.001 0.9194 0.3051 -0.2482 Bcc 0.0062 -0.449 -0.160 -0.150 0.2973 -0.1259 0.9464 Baa -0.0102 -5.424 -1.935 -1.809 0.3121 0.9179 -0.2451 18 H(1) Bbb -0.0099 -5.267 -1.879 -1.757 0.6950 -0.3965 -0.5998 Bcc 0.0200 10.690 3.815 3.566 0.6477 -0.0168 0.7617 Baa -0.8676 62.780 22.401 20.941 0.6172 0.6864 0.3847 19 O(17) Bbb -0.7832 56.671 20.222 18.904 0.0034 -0.4912 0.8710 Bcc 1.6508 -119.451 -42.623 -39.845 0.7868 -0.5363 -0.3055 Baa -1.5158 109.686 39.139 36.587 0.5274 0.8426 -0.1089 20 O(17) Bbb -1.4700 106.369 37.955 35.481 0.3086 -0.0706 0.9486 Bcc 2.9859 -216.055 -77.094 -72.068 0.7916 -0.5338 -0.2972 --------------------------------------------------------------------------------- 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 --- 0.0002 0.0003 0.0008 1.9438 6.3560 17.0002 Low frequencies --- 79.5880 103.6991 123.1624 Diagonal vibrational polarizability: 26.3374980 7.4047671 7.7724145 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 -- 79.5796 103.6981 123.1585 Red. masses -- 4.6245 2.1192 5.7912 Frc consts -- 0.0173 0.0134 0.0518 IR Inten -- 0.8587 1.3545 1.4313 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.15 -0.35 -0.06 -0.02 0.14 0.00 -0.02 -0.05 2 6 0.07 0.12 -0.16 -0.03 -0.06 0.11 0.10 -0.12 0.05 3 1 0.23 0.23 -0.12 0.01 -0.14 0.08 0.31 -0.16 0.02 4 1 0.03 0.05 -0.09 -0.06 -0.09 0.18 0.03 -0.22 0.23 5 6 -0.02 0.01 -0.05 -0.02 0.02 0.03 0.03 -0.06 -0.01 6 1 -0.11 -0.09 -0.09 -0.04 0.09 0.06 -0.02 -0.02 0.01 7 6 -0.01 0.01 -0.07 -0.02 0.02 -0.04 0.05 -0.06 -0.10 8 1 0.02 0.05 -0.10 -0.08 0.01 -0.02 0.07 -0.01 -0.15 9 6 -0.01 0.03 0.02 -0.01 0.00 -0.16 0.00 0.04 -0.06 10 1 -0.13 0.12 -0.02 -0.03 0.24 -0.30 -0.11 0.11 -0.09 11 1 0.07 -0.05 -0.06 0.02 -0.22 -0.36 -0.03 -0.02 -0.11 12 6 0.04 0.03 0.25 -0.02 -0.09 0.13 0.13 0.17 0.09 13 1 0.15 -0.10 0.31 -0.03 -0.41 0.31 0.25 0.05 0.15 14 1 -0.03 0.13 0.35 -0.02 0.17 0.38 0.22 0.28 0.18 15 1 0.02 0.05 0.28 -0.02 -0.10 -0.06 0.05 0.31 0.05 16 8 0.00 0.01 0.14 -0.02 -0.01 -0.01 0.02 -0.04 0.03 17 8 -0.14 -0.01 0.17 0.00 0.04 -0.06 -0.04 -0.05 0.06 18 1 -0.02 0.01 0.12 -0.04 0.01 -0.08 0.01 -0.03 0.07 19 8 -0.03 -0.05 -0.10 0.05 0.06 -0.02 0.11 -0.12 -0.14 20 8 0.10 -0.13 -0.22 0.08 0.03 0.02 -0.37 0.21 0.04 4 5 6 A A A Frequencies -- 164.3469 206.1645 210.0831 Red. masses -- 4.5512 1.5944 2.1752 Frc consts -- 0.0724 0.0399 0.0566 IR Inten -- 5.6219 2.8128 1.6762 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.06 0.15 -0.07 0.03 -0.07 -0.10 0.14 -0.18 2 6 -0.08 0.03 0.08 -0.02 -0.03 0.00 0.12 -0.07 0.05 3 1 -0.10 -0.04 0.05 0.10 -0.03 -0.01 0.56 -0.12 0.00 4 1 -0.08 0.02 0.10 -0.06 -0.10 0.07 -0.04 -0.28 0.42 5 6 -0.02 0.11 0.01 -0.02 -0.02 -0.01 0.01 0.02 -0.05 6 1 -0.04 0.17 0.03 -0.10 -0.02 -0.01 0.08 0.09 -0.02 7 6 -0.01 0.13 -0.05 0.02 0.03 -0.04 -0.04 -0.04 -0.04 8 1 -0.03 0.18 -0.10 0.03 0.02 -0.03 -0.04 -0.07 -0.01 9 6 0.04 0.02 0.01 0.03 0.01 0.01 -0.06 -0.01 -0.01 10 1 0.08 -0.04 0.04 0.01 -0.05 0.05 -0.11 -0.02 0.01 11 1 0.15 0.05 0.04 0.10 0.06 0.05 -0.06 0.01 0.01 12 6 -0.10 -0.16 0.00 -0.02 -0.06 0.03 -0.02 0.05 0.02 13 1 -0.14 -0.06 -0.05 0.21 0.31 -0.19 0.14 0.21 -0.09 14 1 -0.28 -0.25 -0.06 -0.38 -0.37 -0.22 -0.13 -0.09 -0.10 15 1 0.01 -0.33 0.11 0.07 -0.19 0.55 -0.02 0.06 0.27 16 8 0.02 0.01 -0.01 0.02 -0.08 0.05 -0.06 0.12 -0.12 17 8 0.24 -0.20 0.17 -0.08 0.03 -0.04 0.03 -0.05 0.04 18 1 0.39 -0.04 0.34 -0.06 -0.03 -0.15 -0.03 0.02 0.20 19 8 -0.04 0.04 -0.10 0.05 0.06 -0.03 -0.05 0.02 0.01 20 8 -0.09 0.08 -0.14 0.02 0.07 0.02 0.06 -0.06 0.06 7 8 9 A A A Frequencies -- 219.6844 265.8081 277.8517 Red. masses -- 1.5190 5.1983 2.3939 Frc consts -- 0.0432 0.2164 0.1089 IR Inten -- 1.0582 3.2596 1.6209 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.29 -0.39 0.30 -0.33 0.30 -0.26 0.13 -0.05 2 6 0.03 0.04 -0.02 0.12 -0.17 0.07 -0.09 -0.06 0.00 3 1 0.55 0.15 -0.01 -0.07 -0.40 -0.01 0.13 -0.11 -0.03 4 1 -0.18 -0.27 0.28 0.26 0.05 0.09 -0.22 -0.27 0.15 5 6 -0.01 -0.01 0.02 0.03 -0.02 -0.09 0.01 0.00 -0.05 6 1 -0.07 -0.05 0.01 -0.08 0.05 -0.06 0.06 0.02 -0.04 7 6 0.00 0.02 0.03 0.03 0.03 -0.04 0.06 0.04 0.00 8 1 0.01 0.01 0.04 0.08 -0.10 0.07 0.12 0.06 -0.02 9 6 0.00 0.01 0.02 0.07 -0.02 0.00 0.10 0.02 0.14 10 1 0.02 0.02 0.01 0.07 -0.04 0.01 0.11 -0.16 0.24 11 1 -0.02 0.00 0.01 0.07 0.01 0.02 0.17 0.15 0.26 12 6 -0.03 -0.02 -0.03 0.11 0.03 -0.03 0.01 -0.07 -0.02 13 1 -0.17 -0.13 0.04 0.07 -0.06 0.02 -0.28 -0.24 0.11 14 1 0.07 0.07 0.05 0.24 0.11 0.03 0.21 0.07 0.10 15 1 -0.03 -0.03 -0.23 0.06 0.11 -0.16 0.03 -0.11 -0.39 16 8 0.04 -0.09 0.06 0.08 -0.09 0.04 -0.03 0.05 -0.08 17 8 0.06 0.03 -0.06 -0.11 -0.06 0.04 -0.17 -0.04 0.03 18 1 0.07 -0.02 -0.15 0.00 -0.07 -0.06 -0.10 0.00 0.07 19 8 -0.05 0.02 0.03 -0.31 0.25 0.09 0.09 0.02 -0.02 20 8 -0.03 0.01 -0.03 0.00 0.05 -0.12 0.04 0.05 -0.01 10 11 12 A A A Frequencies -- 310.9911 380.9675 430.6836 Red. masses -- 2.3583 3.5300 3.7163 Frc consts -- 0.1344 0.3019 0.4061 IR Inten -- 0.4239 8.3120 4.9253 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 -0.27 0.01 -0.10 0.07 0.07 0.26 -0.12 -0.24 2 6 0.19 -0.04 -0.02 -0.08 0.03 0.02 0.10 0.11 0.04 3 1 0.05 -0.08 -0.03 -0.09 -0.02 -0.01 0.22 0.26 0.10 4 1 0.35 0.25 -0.02 -0.10 0.00 0.03 0.24 0.37 0.15 5 6 -0.04 -0.03 -0.03 -0.06 0.08 -0.04 -0.18 0.01 0.12 6 1 -0.08 -0.03 -0.03 -0.20 0.13 -0.02 -0.18 0.01 0.12 7 6 -0.03 0.02 -0.05 -0.09 -0.01 -0.20 -0.05 0.06 0.05 8 1 0.06 0.04 -0.08 -0.17 0.04 -0.24 -0.10 0.07 0.04 9 6 -0.08 0.08 0.10 0.01 -0.14 0.07 0.08 -0.08 0.01 10 1 -0.11 -0.10 0.21 -0.12 -0.43 0.26 0.15 -0.10 0.02 11 1 -0.01 0.20 0.22 0.16 0.12 0.30 0.14 -0.05 0.04 12 6 -0.18 0.00 0.04 0.12 -0.01 0.01 0.17 -0.04 -0.01 13 1 -0.38 -0.13 0.13 0.15 -0.08 0.04 0.27 -0.02 -0.03 14 1 -0.12 0.10 0.13 0.36 0.06 0.05 0.28 -0.04 -0.03 15 1 -0.13 -0.09 -0.19 0.00 0.19 -0.12 0.09 0.10 0.02 16 8 -0.01 -0.05 0.01 0.03 -0.02 0.08 -0.24 -0.05 -0.04 17 8 0.02 -0.01 -0.04 0.08 0.06 0.00 -0.01 -0.10 -0.08 18 1 0.03 -0.03 -0.06 -0.10 -0.01 0.01 0.12 -0.03 -0.05 19 8 0.06 0.01 -0.06 -0.07 0.04 -0.17 0.05 0.03 0.01 20 8 0.03 0.03 0.05 0.05 -0.05 0.18 0.02 0.06 -0.06 13 14 15 A A A Frequencies -- 515.0209 526.8057 559.3500 Red. masses -- 2.7026 1.3922 3.5764 Frc consts -- 0.4224 0.2276 0.6593 IR Inten -- 17.9055 115.3268 3.6079 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.09 -0.03 0.02 0.01 0.04 0.04 -0.20 -0.07 2 6 -0.03 -0.13 -0.08 0.01 0.02 0.02 -0.01 -0.13 -0.09 3 1 -0.05 -0.17 -0.10 0.02 -0.02 -0.01 0.03 -0.25 -0.15 4 1 -0.06 -0.18 -0.07 0.02 0.04 0.06 0.03 -0.04 0.06 5 6 -0.05 -0.09 -0.03 -0.01 0.05 -0.03 -0.13 -0.04 -0.07 6 1 -0.06 -0.19 -0.08 -0.01 0.06 -0.02 -0.23 -0.13 -0.11 7 6 -0.02 -0.09 0.01 0.00 0.04 -0.01 0.07 0.10 0.00 8 1 0.05 -0.17 0.08 0.06 0.07 -0.04 0.25 0.12 -0.04 9 6 -0.06 -0.09 0.02 0.03 0.04 -0.01 0.17 0.19 -0.02 10 1 -0.09 -0.16 0.07 0.05 0.08 -0.04 0.27 0.31 -0.11 11 1 -0.05 -0.02 0.08 0.02 0.00 -0.05 0.16 0.06 -0.14 12 6 0.00 -0.01 0.01 0.01 0.00 -0.01 0.06 -0.02 -0.02 13 1 0.05 -0.01 0.00 -0.01 0.00 0.00 -0.09 -0.02 0.00 14 1 0.09 -0.01 0.00 -0.03 0.00 0.00 -0.12 -0.04 -0.01 15 1 -0.06 0.09 0.00 0.03 -0.04 0.00 0.21 -0.26 -0.05 16 8 -0.10 0.08 0.06 0.02 -0.01 -0.02 -0.14 0.04 0.07 17 8 0.09 0.12 0.06 -0.07 -0.02 0.00 0.11 0.09 0.02 18 1 0.73 0.25 -0.17 0.88 0.17 -0.35 -0.31 0.01 0.17 19 8 0.06 0.06 0.04 -0.03 -0.04 -0.01 -0.06 -0.07 0.00 20 8 0.03 0.09 -0.09 -0.01 -0.06 0.08 -0.04 -0.11 0.08 16 17 18 A A A Frequencies -- 661.4098 766.9396 842.7030 Red. masses -- 3.0361 1.4418 2.4907 Frc consts -- 0.7825 0.4997 1.0421 IR Inten -- 15.4817 0.8431 0.4486 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.11 -0.15 0.00 -0.03 -0.03 -0.03 0.27 0.40 2 6 0.01 0.02 0.05 0.01 -0.02 -0.01 0.00 0.16 0.09 3 1 -0.12 0.48 0.26 0.00 0.02 0.01 -0.05 -0.14 -0.04 4 1 -0.05 -0.12 -0.37 0.01 -0.01 -0.04 -0.05 0.10 0.25 5 6 0.10 -0.17 0.20 0.01 -0.02 0.02 -0.02 0.05 -0.13 6 1 0.14 -0.04 0.26 0.04 -0.02 0.02 -0.19 -0.05 -0.17 7 6 0.10 -0.12 -0.12 0.00 0.00 0.05 0.12 -0.17 -0.11 8 1 0.18 -0.09 -0.16 0.10 0.12 -0.07 0.26 -0.33 0.02 9 6 0.06 0.09 -0.03 -0.01 -0.04 0.12 0.02 0.01 0.03 10 1 -0.04 -0.04 0.06 -0.02 0.47 -0.19 -0.23 0.15 -0.02 11 1 0.05 0.17 0.05 -0.04 -0.49 -0.31 0.00 -0.13 -0.09 12 6 -0.01 0.01 0.00 -0.01 -0.01 0.03 0.00 0.03 0.03 13 1 -0.12 -0.05 0.04 -0.22 0.27 -0.11 -0.31 0.15 -0.01 14 1 -0.18 0.05 0.05 0.28 -0.23 -0.21 -0.02 -0.11 -0.10 15 1 0.10 -0.18 -0.03 -0.07 0.09 -0.14 0.10 -0.16 -0.14 16 8 -0.09 0.03 -0.02 0.00 0.00 0.00 -0.08 -0.01 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 18 1 0.16 0.05 -0.03 0.00 0.00 0.00 -0.03 -0.02 0.00 19 8 -0.11 0.08 -0.09 -0.02 0.03 -0.11 0.02 -0.01 0.07 20 8 0.01 0.00 0.03 0.02 0.01 0.02 0.00 0.01 -0.02 19 20 21 A A A Frequencies -- 918.2661 936.2018 967.2461 Red. masses -- 2.0186 2.2232 1.8543 Frc consts -- 1.0029 1.1481 1.0221 IR Inten -- 9.3262 17.8514 5.6159 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.21 0.38 -0.14 0.33 0.30 0.04 -0.09 -0.08 2 6 0.03 0.06 -0.02 0.11 -0.03 -0.05 -0.04 0.02 0.03 3 1 -0.04 -0.30 -0.17 -0.21 -0.10 -0.06 0.06 0.06 0.04 4 1 -0.07 -0.10 0.15 -0.11 -0.44 -0.35 0.03 0.15 0.12 5 6 0.07 0.01 -0.02 0.13 0.04 0.03 -0.03 -0.03 -0.02 6 1 0.12 -0.32 -0.16 -0.01 0.02 0.03 -0.09 0.00 -0.01 7 6 0.01 -0.04 0.18 -0.03 0.13 -0.08 0.16 0.03 -0.02 8 1 0.04 0.09 0.04 -0.10 0.12 -0.05 0.37 0.06 -0.06 9 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.06 -0.10 -0.01 10 1 0.27 -0.07 0.01 -0.02 -0.02 -0.01 0.34 -0.12 -0.04 11 1 -0.31 0.06 0.09 0.28 -0.02 -0.04 0.10 -0.11 -0.02 12 6 0.00 0.01 -0.05 -0.05 -0.01 0.02 -0.17 0.02 -0.01 13 1 0.23 -0.22 0.06 0.03 0.12 -0.05 0.26 -0.01 -0.03 14 1 -0.21 0.19 0.15 0.21 -0.06 -0.05 0.06 0.16 0.10 15 1 0.03 -0.03 0.16 -0.21 0.25 -0.02 -0.44 0.47 0.18 16 8 -0.07 0.00 0.05 -0.11 0.00 0.08 -0.01 0.00 -0.02 17 8 0.00 -0.04 -0.04 0.00 -0.06 -0.06 0.00 0.02 0.02 18 1 0.00 -0.03 -0.03 0.01 -0.03 -0.02 -0.03 0.01 0.03 19 8 -0.03 0.04 -0.14 0.01 -0.03 0.07 -0.01 0.00 0.00 20 8 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 22 23 24 A A A Frequencies -- 1028.4227 1050.0885 1066.1479 Red. masses -- 4.6258 1.5415 2.5494 Frc consts -- 2.8826 1.0015 1.7073 IR Inten -- 3.1122 2.2020 0.5823 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.33 -0.46 0.10 -0.15 0.03 -0.05 0.02 -0.12 2 6 -0.07 -0.12 -0.03 -0.06 0.02 -0.05 0.04 -0.07 -0.04 3 1 0.09 0.13 0.06 0.13 -0.24 -0.17 -0.06 0.07 0.03 4 1 0.06 0.10 -0.12 0.01 0.18 0.31 0.00 -0.16 -0.27 5 6 -0.04 0.11 0.01 0.04 -0.02 0.07 0.02 0.18 0.00 6 1 -0.12 0.41 0.15 0.19 -0.29 -0.05 -0.08 0.44 0.13 7 6 0.07 -0.06 0.01 -0.03 -0.03 0.02 0.03 -0.05 0.04 8 1 0.04 -0.04 0.00 -0.42 -0.03 0.05 -0.19 -0.05 0.05 9 6 0.02 -0.06 0.02 0.11 -0.03 -0.07 0.11 -0.14 0.01 10 1 0.04 -0.01 -0.01 -0.04 -0.15 0.02 0.11 -0.06 -0.04 11 1 -0.21 -0.09 0.00 0.42 0.06 -0.01 -0.14 -0.18 -0.01 12 6 -0.01 0.05 -0.01 -0.06 0.07 0.07 -0.04 0.15 0.00 13 1 -0.07 -0.05 0.05 -0.31 0.24 0.00 -0.30 0.02 0.10 14 1 -0.21 0.09 0.05 0.01 -0.07 -0.08 -0.43 0.16 0.06 15 1 0.09 -0.12 0.03 -0.03 0.03 -0.12 0.18 -0.23 0.01 16 8 0.06 0.24 0.24 0.01 0.02 0.01 -0.08 -0.12 -0.05 17 8 -0.02 -0.20 -0.22 0.00 -0.01 -0.01 0.01 0.06 0.07 18 1 0.08 0.02 0.09 0.04 0.00 -0.02 -0.03 -0.03 -0.06 19 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.00 -0.02 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1111.0565 1156.5122 1185.6317 Red. masses -- 2.2109 2.4850 2.2876 Frc consts -- 1.6080 1.9583 1.8946 IR Inten -- 11.4325 9.6862 0.2060 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.20 0.00 0.04 -0.18 -0.19 0.07 -0.05 0.08 2 6 -0.07 0.00 -0.09 -0.05 -0.05 -0.04 -0.02 0.03 -0.08 3 1 0.17 -0.30 -0.24 0.11 -0.03 -0.05 0.04 -0.27 -0.20 4 1 0.02 0.19 0.30 0.05 0.13 0.02 -0.04 0.02 0.16 5 6 0.09 0.04 0.12 0.08 0.18 0.00 0.01 0.03 0.10 6 1 0.07 -0.08 0.07 0.18 0.40 0.11 0.09 0.15 0.15 7 6 0.16 0.10 -0.08 0.06 -0.14 0.08 -0.12 -0.12 -0.13 8 1 0.03 0.29 -0.25 0.03 -0.19 0.14 -0.17 -0.08 -0.17 9 6 -0.12 -0.06 0.02 -0.04 0.15 -0.06 0.07 0.08 0.15 10 1 -0.36 -0.01 0.02 -0.10 -0.04 0.07 0.35 0.35 -0.06 11 1 -0.42 -0.07 0.02 0.12 0.27 0.04 0.10 -0.21 -0.13 12 6 0.06 -0.01 -0.02 -0.01 -0.12 0.04 -0.04 -0.02 -0.09 13 1 -0.02 -0.09 0.03 0.19 0.10 -0.11 0.33 -0.23 0.00 14 1 -0.09 -0.02 0.00 0.43 -0.17 -0.06 -0.07 0.23 0.15 15 1 0.13 -0.14 -0.01 -0.23 0.25 -0.05 -0.08 0.08 0.21 16 8 -0.05 -0.03 -0.01 -0.07 -0.06 0.02 0.02 -0.01 -0.01 17 8 0.00 0.01 0.01 0.01 0.01 0.02 -0.01 0.00 0.00 18 1 -0.01 -0.01 -0.01 -0.03 -0.06 -0.08 0.02 -0.01 -0.02 19 8 -0.02 -0.01 0.04 0.00 0.02 -0.04 0.00 -0.03 0.06 20 8 0.00 0.00 0.01 -0.01 -0.02 0.00 0.02 0.04 -0.02 28 29 30 A A A Frequencies -- 1208.9092 1278.5497 1297.7596 Red. masses -- 2.3839 9.7529 1.2923 Frc consts -- 2.0527 9.3934 1.2823 IR Inten -- 13.9376 8.8534 2.1544 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.21 -0.28 0.00 0.00 -0.02 0.06 -0.06 0.05 2 6 -0.09 -0.03 0.11 0.00 0.00 0.00 -0.02 0.03 -0.03 3 1 0.20 0.36 0.26 0.00 -0.02 0.00 0.06 -0.09 -0.08 4 1 0.13 0.33 0.00 0.01 0.02 0.00 -0.04 0.02 0.10 5 6 0.20 -0.01 -0.17 0.01 0.00 0.02 0.03 -0.03 0.00 6 1 0.36 -0.24 -0.27 -0.02 -0.13 -0.03 0.34 0.32 0.16 7 6 -0.08 0.04 -0.03 -0.01 0.00 -0.04 -0.10 0.01 -0.01 8 1 -0.18 0.07 -0.05 -0.17 -0.04 0.01 0.68 0.00 -0.06 9 6 0.00 0.00 0.05 0.01 -0.02 0.10 -0.05 -0.04 -0.04 10 1 0.03 0.13 -0.03 -0.31 0.17 0.03 0.33 -0.12 -0.04 11 1 0.07 -0.10 -0.04 0.17 -0.22 -0.10 0.16 0.02 0.01 12 6 0.01 0.01 -0.04 -0.01 0.01 -0.08 0.03 0.04 0.03 13 1 0.06 -0.10 0.02 0.14 -0.20 0.02 -0.12 0.04 0.04 14 1 -0.10 0.09 0.05 -0.14 0.18 0.10 -0.06 -0.08 -0.07 15 1 0.04 -0.04 0.07 0.01 -0.02 0.16 0.11 -0.11 -0.09 16 8 -0.10 -0.03 0.06 0.00 0.01 -0.01 -0.01 -0.01 0.02 17 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.06 -0.10 0.00 -0.01 -0.02 -0.03 -0.03 -0.03 19 8 0.00 -0.02 0.02 0.31 0.45 0.02 0.02 0.02 0.01 20 8 0.01 0.02 0.00 -0.30 -0.42 -0.03 -0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1317.8452 1355.7474 1365.4173 Red. masses -- 1.1996 1.3770 1.2846 Frc consts -- 1.2275 1.4912 1.4111 IR Inten -- 0.9254 6.0635 10.8897 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 -0.02 0.06 -0.03 0.15 -0.08 0.16 0.14 2 6 -0.01 0.00 0.01 -0.03 0.03 -0.03 0.03 0.00 -0.02 3 1 0.03 0.03 0.02 0.10 0.00 -0.04 -0.11 0.10 0.03 4 1 -0.01 -0.01 -0.04 -0.01 0.08 0.15 0.03 0.04 0.16 5 6 0.02 0.01 0.00 0.07 -0.10 -0.02 -0.09 -0.07 -0.06 6 1 -0.16 -0.13 -0.07 -0.24 0.39 0.20 0.66 0.38 0.13 7 6 -0.03 -0.04 -0.04 -0.02 0.09 -0.02 0.04 -0.01 0.01 8 1 -0.16 0.20 -0.27 -0.14 -0.45 0.49 -0.28 0.25 -0.21 9 6 0.02 0.02 -0.03 0.05 0.00 0.01 0.05 0.00 -0.01 10 1 0.57 -0.07 -0.05 0.00 0.06 -0.02 -0.16 0.01 0.02 11 1 -0.57 0.11 0.10 -0.39 0.02 0.06 -0.22 0.01 0.02 12 6 0.00 -0.02 0.08 0.00 -0.02 0.01 -0.01 -0.02 0.00 13 1 -0.10 0.18 -0.02 -0.04 0.07 -0.03 -0.01 0.04 -0.03 14 1 0.13 -0.15 -0.07 0.01 0.01 0.04 0.01 0.02 0.03 15 1 -0.03 0.04 -0.13 -0.06 0.07 0.00 -0.06 0.07 0.01 16 8 0.00 0.00 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.04 19 8 0.02 0.03 0.03 0.00 0.00 -0.03 0.00 0.01 0.02 20 8 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1395.4571 1412.4246 1426.3661 Red. masses -- 1.2676 1.5076 1.3387 Frc consts -- 1.4543 1.7720 1.6047 IR Inten -- 6.5114 1.3545 23.5546 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.07 -0.26 -0.01 0.03 -0.01 -0.21 0.24 0.32 2 6 0.01 0.01 0.04 0.01 0.00 0.00 0.00 -0.10 -0.08 3 1 -0.06 -0.21 -0.06 -0.06 0.01 0.01 -0.01 0.40 0.15 4 1 -0.05 -0.13 -0.21 -0.01 -0.04 0.01 0.19 0.27 0.28 5 6 -0.06 0.07 0.04 -0.04 -0.01 -0.01 -0.01 0.06 0.05 6 1 0.54 -0.33 -0.14 0.24 0.01 0.00 0.09 -0.21 -0.07 7 6 -0.01 0.04 -0.07 0.12 0.03 -0.04 -0.03 0.01 -0.03 8 1 0.18 -0.34 0.28 -0.44 -0.26 0.26 0.19 -0.15 0.11 9 6 0.05 -0.01 0.00 -0.15 0.00 0.03 0.03 -0.01 0.00 10 1 -0.05 0.04 -0.01 0.60 0.00 -0.08 -0.03 0.03 -0.02 11 1 -0.33 0.02 0.05 0.27 -0.03 -0.02 -0.12 0.03 0.04 12 6 0.00 -0.02 0.01 0.01 0.04 0.01 -0.06 0.04 0.02 13 1 -0.05 0.09 -0.04 0.04 -0.14 0.10 0.25 -0.08 0.04 14 1 -0.03 0.03 0.06 0.07 -0.14 -0.15 0.22 -0.08 -0.12 15 1 -0.07 0.09 -0.01 0.13 -0.15 -0.01 0.11 -0.23 -0.06 16 8 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.01 0.02 0.04 0.02 0.02 0.02 0.02 0.12 0.17 19 8 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1428.0590 1446.4166 1485.0811 Red. masses -- 1.2861 1.1291 1.0730 Frc consts -- 1.5453 1.3917 1.3943 IR Inten -- 16.1657 48.6226 3.7308 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.12 -0.19 0.08 -0.08 -0.02 -0.10 0.10 -0.08 2 6 0.00 0.05 0.04 -0.01 0.02 0.01 0.00 0.00 0.01 3 1 0.00 -0.24 -0.09 0.07 -0.05 -0.02 0.01 -0.14 -0.05 4 1 -0.09 -0.13 -0.16 -0.05 -0.07 -0.07 0.08 0.12 -0.08 5 6 0.01 -0.03 -0.02 0.02 -0.01 -0.02 0.00 -0.01 0.00 6 1 0.00 0.10 0.04 0.02 0.07 0.02 -0.03 0.03 0.02 7 6 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 8 1 -0.03 0.06 -0.03 -0.04 0.06 -0.05 0.00 0.03 -0.04 9 6 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.01 10 1 -0.17 -0.03 0.04 -0.02 -0.01 0.01 -0.04 0.55 -0.36 11 1 -0.12 -0.02 -0.01 0.02 0.00 -0.01 0.09 0.46 0.46 12 6 -0.11 0.07 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.46 -0.18 0.08 -0.01 0.00 0.00 -0.05 -0.13 0.08 14 1 0.43 -0.14 -0.21 0.00 0.01 0.01 0.00 -0.09 -0.09 15 1 0.20 -0.43 -0.07 0.00 0.01 0.01 -0.04 0.06 0.06 16 8 -0.01 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 -0.02 0.02 -0.05 0.00 0.00 0.00 18 1 -0.01 -0.05 -0.07 0.15 0.58 0.76 0.00 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.0657 1507.2505 1509.6235 Red. masses -- 1.0545 1.0455 1.0476 Frc consts -- 1.3962 1.3994 1.4066 IR Inten -- 4.1283 8.1201 4.2411 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 -0.33 0.46 -0.02 0.02 -0.04 -0.21 0.25 0.22 2 6 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.03 -0.02 0.03 3 1 0.43 0.32 0.09 -0.06 -0.01 0.00 0.55 -0.23 -0.12 4 1 -0.21 -0.34 -0.16 0.01 0.02 0.04 0.22 0.33 -0.54 5 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 6 1 0.09 -0.06 -0.04 0.00 -0.01 0.00 0.03 0.04 0.04 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 -0.01 0.00 -0.01 0.04 0.00 0.00 -0.02 0.01 0.00 9 6 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.01 0.00 10 1 -0.05 0.12 -0.07 0.00 -0.12 0.07 0.03 -0.11 0.07 11 1 0.01 0.09 0.09 -0.10 -0.04 -0.07 0.00 -0.09 -0.09 12 6 0.00 0.00 -0.01 0.01 0.02 -0.04 0.00 0.00 0.00 13 1 -0.04 -0.04 0.02 -0.47 -0.34 0.22 -0.02 0.01 -0.01 14 1 0.05 -0.01 -0.02 0.34 -0.13 -0.19 0.01 0.02 0.01 15 1 -0.01 0.00 0.08 -0.03 0.09 0.62 0.01 -0.01 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.05 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1512.4121 3023.6068 3053.7938 Red. masses -- 1.0507 1.0837 1.0367 Frc consts -- 1.4161 5.8374 5.6961 IR Inten -- 7.1050 24.5799 19.6284 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 -0.02 0.03 0.02 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.01 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 4 1 0.01 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 -0.08 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 -0.41 0.90 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 -0.01 -0.04 -0.04 0.00 0.00 0.00 9 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 0.05 -0.07 0.00 0.01 0.02 -0.01 -0.03 -0.05 11 1 0.06 0.07 0.07 -0.01 0.05 -0.05 0.00 -0.02 0.02 12 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.03 -0.03 -0.02 13 1 -0.15 0.41 -0.24 0.00 0.00 0.00 0.07 0.32 0.59 14 1 0.40 0.43 0.37 0.00 0.00 0.00 -0.03 0.36 -0.39 15 1 0.19 -0.34 0.29 0.00 0.00 0.00 -0.42 -0.27 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3059.4804 3070.5403 3096.3324 Red. masses -- 1.0608 1.0357 1.0982 Frc consts -- 5.8503 5.7532 6.2035 IR Inten -- 16.8568 11.6403 1.2649 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.05 0.01 0.42 0.35 -0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 3 1 0.00 0.02 -0.04 0.04 -0.25 0.56 0.00 -0.02 0.04 4 1 0.04 -0.02 0.00 -0.47 0.27 -0.04 -0.04 0.02 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 8 1 0.00 -0.03 -0.04 0.00 0.00 0.00 -0.02 -0.29 -0.31 9 6 0.00 -0.07 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.08 10 1 0.08 0.31 0.55 0.00 0.01 0.02 0.08 0.32 0.54 11 1 -0.04 0.50 -0.56 -0.01 0.07 -0.08 0.03 -0.39 0.41 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 13 1 0.00 0.01 0.01 0.00 0.00 0.01 -0.02 -0.09 -0.16 14 1 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.16 -0.16 15 1 -0.08 -0.06 0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3111.3961 3129.3065 3136.8582 Red. masses -- 1.0894 1.1016 1.1026 Frc consts -- 6.2137 6.3559 6.3925 IR Inten -- 7.6685 30.8652 21.1281 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 4 1 -0.02 0.01 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.05 0.00 -0.01 0.01 0.00 0.00 -0.01 7 6 0.00 -0.05 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.05 0.60 0.64 0.01 0.11 0.12 0.00 0.00 0.00 9 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 -0.01 0.01 10 1 0.04 0.15 0.24 0.04 0.16 0.26 -0.01 -0.03 -0.04 11 1 0.01 -0.13 0.14 0.01 -0.14 0.15 -0.01 0.10 -0.11 12 6 0.01 0.00 0.03 -0.04 -0.02 -0.07 -0.04 -0.07 0.04 13 1 -0.02 -0.10 -0.18 0.06 0.32 0.59 -0.01 -0.03 -0.01 14 1 -0.01 0.12 -0.12 0.02 -0.28 0.27 -0.06 0.47 -0.50 15 1 -0.11 -0.07 0.01 0.40 0.25 -0.02 0.60 0.36 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3151.9346 3153.6066 3739.9142 Red. masses -- 1.1029 1.1026 1.0674 Frc consts -- 6.4556 6.4609 8.7966 IR Inten -- 11.6944 11.8057 62.1312 Atom AN X Y Z X Y Z X Y Z 1 1 -0.50 -0.41 0.08 0.37 0.33 -0.07 0.00 0.00 0.00 2 6 0.02 0.06 -0.06 -0.09 0.02 -0.02 0.00 0.00 0.00 3 1 0.05 -0.29 0.67 0.00 -0.10 0.24 0.00 0.00 0.00 4 1 0.15 -0.07 0.00 0.70 -0.42 0.06 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.06 0.00 -0.01 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 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 -0.03 0.01 0.02 0.03 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.80 -0.49 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 -- 855.964241501.870271818.46530 X 0.99960 -0.01001 -0.02662 Y 0.01180 0.99761 0.06815 Z 0.02587 -0.06844 0.99732 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10119 0.05767 0.04763 Rotational constants (GHZ): 2.10843 1.20166 0.99245 Zero-point vibrational energy 438060.4 (Joules/Mol) 104.69894 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.50 149.20 177.20 236.46 296.62 (Kelvin) 302.26 316.08 382.44 399.77 447.45 548.13 619.66 741.00 757.95 804.78 951.62 1103.45 1212.46 1321.18 1346.98 1391.65 1479.67 1510.84 1533.95 1598.56 1663.96 1705.86 1739.35 1839.55 1867.18 1896.08 1950.62 1964.53 2007.75 2032.16 2052.22 2054.66 2081.07 2136.70 2156.82 2168.59 2172.01 2176.02 4350.29 4393.72 4401.90 4417.82 4454.93 4476.60 4502.37 4513.23 4534.93 4537.33 5380.90 Zero-point correction= 0.166848 (Hartree/Particle) Thermal correction to Energy= 0.177354 Thermal correction to Enthalpy= 0.178298 Thermal correction to Gibbs Free Energy= 0.130728 Sum of electronic and zero-point Energies= -497.699328 Sum of electronic and thermal Energies= -497.688823 Sum of electronic and thermal Enthalpies= -497.687878 Sum of electronic and thermal Free Energies= -497.735448 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.291 37.692 100.119 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.237 Vibrational 109.514 31.730 28.890 Vibration 1 0.600 1.963 3.901 Vibration 2 0.605 1.946 3.384 Vibration 3 0.610 1.930 3.050 Vibration 4 0.623 1.886 2.499 Vibration 5 0.641 1.831 2.077 Vibration 6 0.642 1.825 2.043 Vibration 7 0.647 1.811 1.962 Vibration 8 0.672 1.736 1.623 Vibration 9 0.679 1.714 1.547 Vibration 10 0.700 1.653 1.357 Vibration 11 0.751 1.511 1.035 Vibration 12 0.792 1.403 0.856 Vibration 13 0.870 1.217 0.622 Vibration 14 0.882 1.191 0.594 Vibration 15 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.740074D-60 -60.130725 -138.456111 Total V=0 0.411187D+17 16.614040 38.255240 Vib (Bot) 0.109579D-73 -73.960271 -170.299817 Vib (Bot) 1 0.258806D+01 0.412975 0.950910 Vib (Bot) 2 0.197765D+01 0.296149 0.681909 Vib (Bot) 3 0.165808D+01 0.219605 0.505658 Vib (Bot) 4 0.122845D+01 0.089357 0.205753 Vib (Bot) 5 0.964856D+00 -0.015538 -0.035777 Vib (Bot) 6 0.945386D+00 -0.024391 -0.056162 Vib (Bot) 7 0.900519D+00 -0.045507 -0.104784 Vib (Bot) 8 0.728616D+00 -0.137502 -0.316609 Vib (Bot) 9 0.692740D+00 -0.159430 -0.367100 Vib (Bot) 10 0.607683D+00 -0.216323 -0.498102 Vib (Bot) 11 0.474275D+00 -0.323970 -0.745969 Vib (Bot) 12 0.404347D+00 -0.393245 -0.905481 Vib (Bot) 13 0.314841D+00 -0.501909 -1.155688 Vib (Bot) 14 0.304485D+00 -0.516434 -1.189134 Vib (Bot) 15 0.278038D+00 -0.555895 -1.279996 Vib (V=0) 0.608827D+03 2.784494 6.411534 Vib (V=0) 1 0.313592D+01 0.496365 1.142922 Vib (V=0) 2 0.253988D+01 0.404813 0.932115 Vib (V=0) 3 0.223183D+01 0.348660 0.802820 Vib (V=0) 4 0.182631D+01 0.261574 0.602296 Vib (V=0) 5 0.158671D+01 0.200499 0.461665 Vib (V=0) 6 0.156946D+01 0.195752 0.450735 Vib (V=0) 7 0.153002D+01 0.184696 0.425279 Vib (V=0) 8 0.138367D+01 0.141034 0.324743 Vib (V=0) 9 0.135434D+01 0.131726 0.303311 Vib (V=0) 10 0.128694D+01 0.109559 0.252269 Vib (V=0) 11 0.118916D+01 0.075239 0.173244 Vib (V=0) 12 0.114304D+01 0.058060 0.133689 Vib (V=0) 13 0.109087D+01 0.037772 0.086973 Vib (V=0) 14 0.108542D+01 0.035596 0.081963 Vib (V=0) 15 0.107211D+01 0.030238 0.069625 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.547322D+06 5.738243 13.212793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011514 -0.000000345 -0.000001054 2 6 0.000010753 -0.000004494 0.000014725 3 1 0.000000933 0.000004911 0.000001425 4 1 0.000002698 -0.000002179 0.000007712 5 6 -0.000054396 -0.000007956 -0.000010464 6 1 0.000014020 -0.000006293 -0.000002895 7 6 -0.000019309 -0.000027606 0.000025023 8 1 -0.000000093 -0.000002748 -0.000001993 9 6 0.000001474 0.000012947 0.000004408 10 1 -0.000000421 -0.000002300 -0.000007218 11 1 0.000000748 -0.000002835 0.000001937 12 6 0.000008676 -0.000002478 -0.000002262 13 1 0.000000999 0.000002222 0.000002188 14 1 0.000002491 0.000003027 -0.000007060 15 1 -0.000002407 -0.000005496 -0.000002482 16 8 0.000024228 0.000037777 0.000008390 17 8 0.000021716 -0.000005254 0.000009114 18 1 -0.000010086 -0.000004174 -0.000018914 19 8 0.000013313 0.000014099 -0.000027935 20 8 -0.000003823 -0.000000825 0.000007354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054396 RMS 0.000013271 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045589 RMS 0.000009050 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 --- 0.00205 0.00228 0.00333 0.00601 0.00850 Eigenvalues --- 0.01875 0.03377 0.03576 0.03832 0.03925 Eigenvalues --- 0.04180 0.04484 0.04563 0.04579 0.04593 Eigenvalues --- 0.05540 0.06128 0.06813 0.06996 0.07440 Eigenvalues --- 0.10673 0.12342 0.12442 0.13565 0.13981 Eigenvalues --- 0.14919 0.15877 0.16832 0.18499 0.19528 Eigenvalues --- 0.20172 0.21083 0.22617 0.24940 0.28473 Eigenvalues --- 0.29357 0.29920 0.31320 0.32284 0.33295 Eigenvalues --- 0.33502 0.33894 0.34157 0.34250 0.34489 Eigenvalues --- 0.34612 0.34801 0.34869 0.35150 0.36474 Eigenvalues --- 0.40580 0.46701 0.50498 0.54653 Angle between quadratic step and forces= 75.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056063 RMS(Int)= 0.00000020 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 2.05669 -0.00001 0.00000 -0.00002 -0.00002 2.05667 R2 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R3 2.05584 0.00000 0.00000 0.00000 0.00000 2.05584 R4 2.86657 0.00001 0.00000 0.00004 0.00004 2.86662 R5 2.07136 0.00000 0.00000 0.00001 0.00001 2.07137 R6 2.89751 0.00001 0.00000 0.00005 0.00005 2.89757 R7 2.67393 -0.00005 0.00000 -0.00015 -0.00015 2.67378 R8 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R9 2.86594 0.00001 0.00000 0.00006 0.00006 2.86600 R10 2.74635 -0.00002 0.00000 -0.00017 -0.00017 2.74618 R11 2.06232 -0.00001 0.00000 -0.00002 -0.00002 2.06229 R12 2.06369 0.00000 0.00000 -0.00001 -0.00001 2.06368 R13 2.87787 0.00001 0.00000 0.00003 0.00003 2.87790 R14 2.06113 0.00000 0.00000 -0.00001 -0.00001 2.06111 R15 2.05886 -0.00001 0.00000 -0.00002 -0.00002 2.05884 R16 2.05800 0.00000 0.00000 -0.00001 -0.00001 2.05799 R17 2.68424 0.00001 0.00000 0.00002 0.00002 2.68426 R18 1.82954 -0.00001 0.00000 -0.00003 -0.00003 1.82951 R19 2.45954 0.00000 0.00000 0.00003 0.00003 2.45957 A1 1.90130 0.00000 0.00000 0.00004 0.00004 1.90134 A2 1.89045 0.00000 0.00000 -0.00006 -0.00006 1.89039 A3 1.92849 0.00000 0.00000 -0.00001 -0.00001 1.92848 A4 1.89662 -0.00001 0.00000 -0.00005 -0.00005 1.89658 A5 1.93559 0.00001 0.00000 0.00009 0.00009 1.93568 A6 1.91054 0.00000 0.00000 -0.00002 -0.00002 1.91052 A7 1.92697 0.00001 0.00000 0.00008 0.00008 1.92706 A8 1.99796 0.00000 0.00000 -0.00009 -0.00009 1.99788 A9 1.82652 0.00000 0.00000 0.00003 0.00003 1.82656 A10 1.85362 -0.00001 0.00000 -0.00013 -0.00013 1.85349 A11 1.90214 0.00000 0.00000 0.00007 0.00007 1.90221 A12 1.95634 0.00000 0.00000 0.00004 0.00004 1.95638 A13 1.90313 0.00000 0.00000 0.00001 0.00001 1.90314 A14 1.98850 -0.00001 0.00000 -0.00014 -0.00014 1.98836 A15 1.91980 0.00001 0.00000 0.00009 0.00009 1.91989 A16 1.93230 0.00000 0.00000 -0.00002 -0.00002 1.93228 A17 1.85148 0.00000 0.00000 0.00006 0.00006 1.85155 A18 1.86347 -0.00001 0.00000 0.00000 0.00000 1.86348 A19 1.90014 0.00000 0.00000 0.00002 0.00002 1.90016 A20 1.87982 0.00000 0.00000 -0.00003 -0.00003 1.87979 A21 1.97295 0.00001 0.00000 0.00005 0.00005 1.97300 A22 1.86084 0.00000 0.00000 0.00000 0.00000 1.86084 A23 1.92292 0.00000 0.00000 0.00001 0.00001 1.92293 A24 1.92329 0.00000 0.00000 -0.00004 -0.00004 1.92324 A25 1.93723 0.00000 0.00000 0.00000 0.00000 1.93723 A26 1.93802 0.00000 0.00000 0.00003 0.00003 1.93805 A27 1.93361 0.00000 0.00000 0.00001 0.00001 1.93362 A28 1.88496 0.00000 0.00000 -0.00001 -0.00001 1.88495 A29 1.88408 0.00000 0.00000 -0.00002 -0.00002 1.88406 A30 1.88385 0.00000 0.00000 -0.00002 -0.00002 1.88383 A31 1.91025 -0.00004 0.00000 -0.00010 -0.00010 1.91016 A32 1.75495 0.00004 0.00000 0.00012 0.00012 1.75507 A33 1.96702 0.00002 0.00000 0.00000 0.00000 1.96703 D1 -0.95458 0.00001 0.00000 0.00143 0.00143 -0.95315 D2 1.13579 0.00000 0.00000 0.00127 0.00127 1.13705 D3 -2.99891 0.00000 0.00000 0.00129 0.00129 -2.99762 D4 -3.06474 0.00000 0.00000 0.00133 0.00133 -3.06341 D5 -0.97437 0.00000 0.00000 0.00116 0.00116 -0.97321 D6 1.17412 0.00000 0.00000 0.00118 0.00118 1.17530 D7 1.12592 0.00000 0.00000 0.00134 0.00134 1.12726 D8 -3.06690 0.00000 0.00000 0.00118 0.00118 -3.06572 D9 -0.91841 0.00000 0.00000 0.00120 0.00120 -0.91721 D10 -3.14072 0.00000 0.00000 -0.00042 -0.00042 -3.14114 D11 -0.97249 0.00000 0.00000 -0.00053 -0.00053 -0.97302 D12 1.11892 -0.00001 0.00000 -0.00056 -0.00056 1.11836 D13 -1.00984 0.00000 0.00000 -0.00046 -0.00046 -1.01030 D14 1.15839 0.00000 0.00000 -0.00057 -0.00057 1.15782 D15 -3.03339 -0.00001 0.00000 -0.00060 -0.00060 -3.03398 D16 1.06567 0.00000 0.00000 -0.00043 -0.00043 1.06524 D17 -3.04929 -0.00001 0.00000 -0.00054 -0.00054 -3.04983 D18 -0.95788 -0.00001 0.00000 -0.00057 -0.00057 -0.95845 D19 3.07492 0.00000 0.00000 0.00018 0.00018 3.07510 D20 1.01359 -0.00001 0.00000 0.00003 0.00003 1.01362 D21 -1.03309 0.00000 0.00000 0.00012 0.00012 -1.03297 D22 1.21790 0.00000 0.00000 -0.00027 -0.00027 1.21764 D23 -0.79338 0.00000 0.00000 -0.00026 -0.00026 -0.79364 D24 -2.92232 0.00000 0.00000 -0.00021 -0.00021 -2.92253 D25 -2.91282 0.00000 0.00000 -0.00037 -0.00037 -2.91319 D26 1.35908 0.00000 0.00000 -0.00036 -0.00036 1.35872 D27 -0.76986 0.00000 0.00000 -0.00031 -0.00031 -0.77017 D28 -0.90500 0.00000 0.00000 -0.00030 -0.00030 -0.90530 D29 -2.91628 0.00000 0.00000 -0.00029 -0.00029 -2.91657 D30 1.23796 0.00000 0.00000 -0.00024 -0.00024 1.23772 D31 1.44457 0.00000 0.00000 -0.00050 -0.00050 1.44407 D32 -0.61125 -0.00001 0.00000 -0.00060 -0.00060 -0.61185 D33 -2.67281 -0.00001 0.00000 -0.00061 -0.00061 -2.67343 D34 1.06063 0.00000 0.00000 -0.00014 -0.00014 1.06049 D35 -1.03637 0.00000 0.00000 -0.00015 -0.00015 -1.03652 D36 -3.12958 0.00000 0.00000 -0.00016 -0.00016 -3.12973 D37 -3.09231 0.00000 0.00000 -0.00008 -0.00008 -3.09239 D38 1.09387 0.00000 0.00000 -0.00009 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 20:09:46 2017.