Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224571/Gau-127351.inp" -scrdir="/scratch/7224571/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 127364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r016.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 -0.50821 2.72941 0.35416 6 -1.17261 1.93793 0.71733 1 -0.79484 1.58951 1.68402 1 -2.16809 2.36406 0.87611 6 -1.23384 0.80593 -0.309 1 -1.7538 1.16001 -1.21023 6 0.13146 0.25565 -0.75319 1 0.65337 1.07558 -1.26212 1 -0.03038 -0.53661 -1.49264 6 1.05066 -0.26555 0.35508 1 1.15486 0.465 1.1624 6 0.71875 -1.6479 0.89399 1 0.70844 -2.38652 0.08506 1 -0.27452 -1.63564 1.35034 1 1.4546 -1.95729 1.64374 8 -2.06887 -0.18715 0.31429 8 -2.34929 -1.22077 -0.67841 1 -3.32147 -1.16589 -0.7069 8 2.41857 -0.39634 -0.20786 8 2.98877 0.77701 -0.41668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0948 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5292 estimate D2E/DX2 ! ! R5 R(5,6) 1.0991 estimate D2E/DX2 ! ! R6 R(5,7) 1.5376 estimate D2E/DX2 ! ! R7 R(5,16) 1.4394 estimate D2E/DX2 ! ! R8 R(7,8) 1.0971 estimate D2E/DX2 ! ! R9 R(7,9) 1.0957 estimate D2E/DX2 ! ! R10 R(7,10) 1.5313 estimate D2E/DX2 ! ! R11 R(10,11) 1.0938 estimate D2E/DX2 ! ! R12 R(10,12) 1.5204 estimate D2E/DX2 ! ! R13 R(10,19) 1.485 estimate D2E/DX2 ! ! R14 R(12,13) 1.0955 estimate D2E/DX2 ! ! R15 R(12,14) 1.0932 estimate D2E/DX2 ! ! R16 R(12,15) 1.0951 estimate D2E/DX2 ! ! R17 R(16,17) 1.4603 estimate D2E/DX2 ! ! R18 R(17,18) 0.9741 estimate D2E/DX2 ! ! R19 R(19,20) 1.3212 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2655 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5716 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.6728 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0396 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.7672 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4371 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3169 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.0409 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.0823 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.3673 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.6308 estimate D2E/DX2 ! ! A12 A(7,5,16) 113.1595 estimate D2E/DX2 ! ! A13 A(5,7,8) 106.7951 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.8185 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.4713 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.3119 estimate D2E/DX2 ! ! A17 A(8,7,10) 107.7308 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.328 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.3493 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.7831 estimate D2E/DX2 ! ! A21 A(7,10,19) 107.973 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.4971 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.5298 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.797 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.6926 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.6422 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.6615 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.895 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.7473 estimate D2E/DX2 ! ! A30 A(14,12,15) 109.1412 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.7803 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.884 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.2882 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -68.2654 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 52.5901 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 176.9741 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 171.6576 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -67.4869 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 56.8971 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 51.3499 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 172.2054 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -63.4106 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -63.7787 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -179.3252 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 56.597 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 58.1364 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -57.4102 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 178.5121 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 176.7533 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 61.2067 estimate D2E/DX2 ! ! D18 D(16,5,7,10) -62.8711 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 171.5475 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 55.5982 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -62.8658 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -50.5315 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 78.2071 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -164.7355 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 69.3431 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -161.9184 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -44.8609 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -174.3476 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -45.609 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 71.4484 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 56.5512 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -62.3676 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 177.1893 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -174.7826 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 66.2986 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -54.1445 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -62.2674 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 178.8137 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 58.3707 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 71.818 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -46.8315 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -164.2191 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -120.4198 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 -0.508206 2.729405 0.354156 2 6 0 -1.172614 1.937932 0.717329 3 1 0 -0.794843 1.589510 1.684019 4 1 0 -2.168093 2.364064 0.876107 5 6 0 -1.233835 0.805933 -0.308996 6 1 0 -1.753798 1.160014 -1.210225 7 6 0 0.131460 0.255649 -0.753189 8 1 0 0.653372 1.075577 -1.262124 9 1 0 -0.030381 -0.536614 -1.492637 10 6 0 1.050664 -0.265552 0.355080 11 1 0 1.154859 0.464996 1.162401 12 6 0 0.718750 -1.647900 0.893991 13 1 0 0.708435 -2.386518 0.085057 14 1 0 -0.274515 -1.635643 1.350337 15 1 0 1.454604 -1.957287 1.643744 16 8 0 -2.068868 -0.187147 0.314294 17 8 0 -2.349287 -1.220766 -0.678407 18 1 0 -3.321470 -1.165888 -0.706904 19 8 0 2.418566 -0.396340 -0.207857 20 8 0 2.988773 0.777006 -0.416684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095337 0.000000 3 H 1.774840 1.094805 0.000000 4 H 1.777957 1.094430 1.771573 0.000000 5 C 2.160105 1.529220 2.186050 2.169119 0.000000 6 H 2.542002 2.158332 3.079076 2.444209 1.099067 7 C 2.784754 2.587104 2.928687 3.519654 1.537579 8 H 2.587812 2.827740 3.322832 3.767346 2.131364 9 H 3.782306 3.508849 3.898198 4.312156 2.156789 10 C 3.376365 3.151116 2.934830 4.188884 2.609217 11 H 2.923456 2.790118 2.310401 3.838025 2.826147 12 C 4.577952 4.057913 3.660045 4.942675 3.358729 13 H 5.265482 4.758044 4.541511 5.609653 3.757584 14 H 4.483373 3.738679 3.283854 4.450639 3.104025 15 H 5.242208 4.788867 4.200167 5.690982 4.321606 16 O 3.308101 2.341296 2.579883 2.614222 1.439437 17 O 4.478796 3.648289 3.986854 3.911566 2.342692 18 H 4.920733 4.034814 4.437632 4.036925 2.899074 19 O 4.318812 4.381937 4.224783 5.461891 3.846521 20 O 4.078593 4.466640 4.403279 5.548273 4.224080 6 7 8 9 10 6 H 0.000000 7 C 2.140317 0.000000 8 H 2.409210 1.097128 0.000000 9 H 2.434845 1.095745 1.766300 0.000000 10 C 3.513890 1.531289 2.138181 2.157821 0.000000 11 H 3.817419 2.181893 2.550023 3.075263 1.093766 12 C 4.292505 2.584881 3.474253 2.737179 1.520355 13 H 4.507575 2.831361 3.715378 2.541085 2.165301 14 H 4.069454 2.857730 3.877711 3.057772 2.150299 15 H 5.306274 3.520381 4.276015 3.749717 2.164669 16 O 2.058706 2.485363 3.389713 2.746371 3.120784 17 O 2.511086 2.887819 3.824902 2.551149 3.679701 18 H 2.849693 3.734386 4.596934 3.441603 4.588461 19 O 4.564603 2.439945 2.528622 2.769057 1.484978 20 O 4.823731 2.923916 2.501602 3.463894 2.332126 11 12 13 14 15 11 H 0.000000 12 C 2.174066 0.000000 13 H 3.080762 1.095462 0.000000 14 H 2.547767 1.093150 1.769446 0.000000 15 H 2.487769 1.095140 1.780593 1.783086 0.000000 16 O 3.396615 3.200103 3.550098 2.528088 4.161212 17 O 4.302256 3.473864 3.360286 2.931314 4.517127 18 H 5.117773 4.372480 4.284539 3.706325 5.381704 19 O 2.053403 2.381144 2.640295 3.349108 2.606569 20 O 2.440103 3.570860 3.931866 4.426318 3.751719 16 17 18 19 20 16 O 0.000000 17 O 1.460294 0.000000 18 H 1.889389 0.974148 0.000000 19 O 4.522551 4.861432 5.812853 0.000000 20 O 5.200351 5.705653 6.608951 1.321168 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 -0.508206 2.729405 0.354156 2 6 0 -1.172614 1.937932 0.717329 3 1 0 -0.794843 1.589510 1.684019 4 1 0 -2.168093 2.364064 0.876107 5 6 0 -1.233835 0.805933 -0.308996 6 1 0 -1.753798 1.160014 -1.210225 7 6 0 0.131460 0.255649 -0.753189 8 1 0 0.653372 1.075577 -1.262124 9 1 0 -0.030381 -0.536614 -1.492637 10 6 0 1.050664 -0.265552 0.355080 11 1 0 1.154859 0.464996 1.162401 12 6 0 0.718750 -1.647900 0.893991 13 1 0 0.708435 -2.386518 0.085057 14 1 0 -0.274515 -1.635643 1.350337 15 1 0 1.454604 -1.957287 1.643744 16 8 0 -2.068868 -0.187147 0.314294 17 8 0 -2.349287 -1.220766 -0.678407 18 1 0 -3.321470 -1.165888 -0.706904 19 8 0 2.418566 -0.396340 -0.207857 20 8 0 2.988773 0.777006 -0.416684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4198061 0.9623982 0.8049835 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 495.1242652124 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 = 495.1119003195 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-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) = -497.863589696 A.U. after 20 cycles NFock= 20 Conv=0.21D-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 -- -19.36603 -19.32397 -19.32146 -19.31962 -10.36031 Alpha occ. eigenvalues -- -10.35801 -10.29798 -10.29500 -10.28467 -1.28657 Alpha occ. eigenvalues -- -1.22956 -1.03151 -0.98435 -0.88812 -0.84382 Alpha occ. eigenvalues -- -0.80281 -0.72469 -0.67794 -0.62689 -0.61921 Alpha occ. eigenvalues -- -0.59728 -0.57905 -0.56081 -0.56045 -0.52480 Alpha occ. eigenvalues -- -0.51490 -0.49575 -0.48663 -0.48162 -0.46609 Alpha occ. eigenvalues -- -0.45651 -0.43933 -0.42480 -0.40832 -0.37010 Alpha occ. eigenvalues -- -0.36508 -0.35650 Alpha virt. eigenvalues -- 0.02562 0.03434 0.03660 0.04313 0.05336 Alpha virt. eigenvalues -- 0.05542 0.05859 0.06086 0.06973 0.07650 Alpha virt. eigenvalues -- 0.08264 0.08325 0.09972 0.10971 0.11296 Alpha virt. eigenvalues -- 0.11512 0.11864 0.12495 0.12944 0.13214 Alpha virt. eigenvalues -- 0.13447 0.14056 0.14360 0.14761 0.15134 Alpha virt. eigenvalues -- 0.15367 0.15731 0.16316 0.16837 0.17396 Alpha virt. eigenvalues -- 0.17532 0.18610 0.18882 0.20042 0.20402 Alpha virt. eigenvalues -- 0.20954 0.21465 0.22037 0.22481 0.23022 Alpha virt. eigenvalues -- 0.23289 0.23523 0.24456 0.24989 0.25568 Alpha virt. eigenvalues -- 0.25986 0.26942 0.27128 0.27414 0.27793 Alpha virt. eigenvalues -- 0.28600 0.28721 0.29465 0.30014 0.30123 Alpha virt. eigenvalues -- 0.30824 0.31445 0.31732 0.31991 0.32772 Alpha virt. eigenvalues -- 0.33222 0.34293 0.34319 0.35226 0.35466 Alpha virt. eigenvalues -- 0.36133 0.36398 0.36676 0.36959 0.38229 Alpha virt. eigenvalues -- 0.38443 0.39044 0.39428 0.39786 0.40186 Alpha virt. eigenvalues -- 0.40672 0.41103 0.41680 0.41799 0.42099 Alpha virt. eigenvalues -- 0.42435 0.42758 0.43753 0.44021 0.44344 Alpha virt. eigenvalues -- 0.45318 0.45791 0.46723 0.47154 0.47449 Alpha virt. eigenvalues -- 0.48401 0.48694 0.48914 0.49977 0.50380 Alpha virt. eigenvalues -- 0.50986 0.51346 0.51713 0.52180 0.52962 Alpha virt. eigenvalues -- 0.53502 0.54289 0.54701 0.55717 0.56240 Alpha virt. eigenvalues -- 0.56305 0.56729 0.57715 0.58146 0.58585 Alpha virt. eigenvalues -- 0.59327 0.59905 0.60396 0.60480 0.61307 Alpha virt. eigenvalues -- 0.61955 0.63402 0.63452 0.63953 0.65204 Alpha virt. eigenvalues -- 0.65842 0.66596 0.66867 0.67905 0.69215 Alpha virt. eigenvalues -- 0.69912 0.70753 0.71639 0.72555 0.73068 Alpha virt. eigenvalues -- 0.73904 0.75109 0.75621 0.75969 0.76381 Alpha virt. eigenvalues -- 0.77566 0.77720 0.78365 0.78982 0.79674 Alpha virt. eigenvalues -- 0.79963 0.81463 0.81816 0.82382 0.82738 Alpha virt. eigenvalues -- 0.83345 0.83821 0.85135 0.85371 0.86159 Alpha virt. eigenvalues -- 0.86544 0.86933 0.87399 0.87657 0.88444 Alpha virt. eigenvalues -- 0.89122 0.90257 0.90299 0.91110 0.91369 Alpha virt. eigenvalues -- 0.92538 0.93276 0.94132 0.94913 0.95220 Alpha virt. eigenvalues -- 0.96158 0.96500 0.97074 0.97566 0.97992 Alpha virt. eigenvalues -- 0.98148 0.99130 0.99433 1.00357 1.00911 Alpha virt. eigenvalues -- 1.01164 1.02221 1.03102 1.03433 1.03901 Alpha virt. eigenvalues -- 1.04600 1.05255 1.05527 1.06681 1.07049 Alpha virt. eigenvalues -- 1.08554 1.09119 1.09617 1.10558 1.10813 Alpha virt. eigenvalues -- 1.11624 1.12558 1.13025 1.14276 1.14553 Alpha virt. eigenvalues -- 1.15281 1.15611 1.15890 1.16939 1.18133 Alpha virt. eigenvalues -- 1.19914 1.20096 1.20391 1.21288 1.21699 Alpha virt. eigenvalues -- 1.22345 1.22862 1.23307 1.25174 1.26008 Alpha virt. eigenvalues -- 1.26940 1.27436 1.27799 1.29146 1.30569 Alpha virt. eigenvalues -- 1.30838 1.30899 1.32190 1.33365 1.34142 Alpha virt. eigenvalues -- 1.34891 1.36679 1.37278 1.38305 1.38820 Alpha virt. eigenvalues -- 1.39536 1.40017 1.40731 1.41642 1.42959 Alpha virt. eigenvalues -- 1.43701 1.44031 1.45107 1.46236 1.46542 Alpha virt. eigenvalues -- 1.46991 1.47839 1.48850 1.49505 1.50771 Alpha virt. eigenvalues -- 1.50902 1.51485 1.53615 1.54095 1.54959 Alpha virt. eigenvalues -- 1.55269 1.56050 1.56326 1.57656 1.58148 Alpha virt. eigenvalues -- 1.58449 1.59106 1.59972 1.60877 1.61757 Alpha virt. eigenvalues -- 1.62606 1.63469 1.63839 1.64400 1.64944 Alpha virt. eigenvalues -- 1.66040 1.66544 1.68314 1.68710 1.69179 Alpha virt. eigenvalues -- 1.69852 1.70715 1.71255 1.71474 1.72493 Alpha virt. eigenvalues -- 1.73252 1.74918 1.75542 1.76214 1.76548 Alpha virt. eigenvalues -- 1.77018 1.77754 1.79266 1.80539 1.81048 Alpha virt. eigenvalues -- 1.82086 1.82925 1.83553 1.84588 1.85463 Alpha virt. eigenvalues -- 1.86209 1.86844 1.87240 1.87916 1.89241 Alpha virt. eigenvalues -- 1.90096 1.91681 1.92565 1.94127 1.94612 Alpha virt. eigenvalues -- 1.94949 1.96092 1.97163 1.98505 1.99717 Alpha virt. eigenvalues -- 2.00200 2.00925 2.02987 2.04037 2.05192 Alpha virt. eigenvalues -- 2.05963 2.06551 2.07485 2.07879 2.08719 Alpha virt. eigenvalues -- 2.10768 2.11047 2.12387 2.13396 2.14458 Alpha virt. eigenvalues -- 2.14608 2.15615 2.15849 2.17758 2.18327 Alpha virt. eigenvalues -- 2.19974 2.20577 2.23212 2.23460 2.23736 Alpha virt. eigenvalues -- 2.25969 2.26534 2.27011 2.27638 2.29436 Alpha virt. eigenvalues -- 2.30628 2.31105 2.32227 2.33185 2.34035 Alpha virt. eigenvalues -- 2.35278 2.36579 2.38847 2.38862 2.39904 Alpha virt. eigenvalues -- 2.42685 2.43532 2.45170 2.45973 2.46984 Alpha virt. eigenvalues -- 2.48794 2.51350 2.52901 2.54165 2.54630 Alpha virt. eigenvalues -- 2.55705 2.57387 2.58040 2.60136 2.63919 Alpha virt. eigenvalues -- 2.65148 2.66543 2.68676 2.69810 2.71379 Alpha virt. eigenvalues -- 2.73329 2.73836 2.75297 2.78227 2.79829 Alpha virt. eigenvalues -- 2.81123 2.82188 2.84268 2.85863 2.87903 Alpha virt. eigenvalues -- 2.89097 2.92166 2.94913 2.95609 2.97898 Alpha virt. eigenvalues -- 2.99595 3.00895 3.04050 3.05370 3.06564 Alpha virt. eigenvalues -- 3.11433 3.14015 3.15946 3.17154 3.17965 Alpha virt. eigenvalues -- 3.21430 3.22904 3.23943 3.25107 3.27515 Alpha virt. eigenvalues -- 3.28328 3.29553 3.31001 3.33037 3.35301 Alpha virt. eigenvalues -- 3.36806 3.37734 3.38432 3.39954 3.42399 Alpha virt. eigenvalues -- 3.43755 3.44871 3.46915 3.47800 3.50432 Alpha virt. eigenvalues -- 3.50586 3.52024 3.53106 3.53747 3.54354 Alpha virt. eigenvalues -- 3.55780 3.56878 3.58704 3.60006 3.61976 Alpha virt. eigenvalues -- 3.63317 3.64217 3.65758 3.66365 3.67378 Alpha virt. eigenvalues -- 3.69887 3.71049 3.71475 3.72654 3.73208 Alpha virt. eigenvalues -- 3.75695 3.76458 3.77431 3.78356 3.79454 Alpha virt. eigenvalues -- 3.79676 3.81024 3.82605 3.83924 3.86061 Alpha virt. eigenvalues -- 3.88072 3.89367 3.89826 3.91184 3.92280 Alpha virt. eigenvalues -- 3.93972 3.96158 3.96227 3.97851 4.00648 Alpha virt. eigenvalues -- 4.02098 4.02726 4.02867 4.04055 4.05292 Alpha virt. eigenvalues -- 4.06344 4.07296 4.09386 4.11310 4.12311 Alpha virt. eigenvalues -- 4.13273 4.14105 4.14781 4.15191 4.16661 Alpha virt. eigenvalues -- 4.19151 4.20208 4.22183 4.22975 4.24782 Alpha virt. eigenvalues -- 4.25517 4.28424 4.31691 4.32064 4.33629 Alpha virt. eigenvalues -- 4.34937 4.37048 4.39113 4.39540 4.40512 Alpha virt. eigenvalues -- 4.42747 4.44518 4.46152 4.47116 4.47579 Alpha virt. eigenvalues -- 4.49133 4.50860 4.52606 4.54694 4.54988 Alpha virt. eigenvalues -- 4.58126 4.58979 4.60209 4.63872 4.64331 Alpha virt. eigenvalues -- 4.65723 4.66637 4.67791 4.68225 4.69053 Alpha virt. eigenvalues -- 4.70200 4.73342 4.74150 4.74998 4.76138 Alpha virt. eigenvalues -- 4.78762 4.81006 4.82101 4.83055 4.84726 Alpha virt. eigenvalues -- 4.87144 4.92629 4.92949 4.95605 4.97324 Alpha virt. eigenvalues -- 4.98279 4.99244 5.00199 5.02701 5.03984 Alpha virt. eigenvalues -- 5.04914 5.06151 5.06892 5.08684 5.10572 Alpha virt. eigenvalues -- 5.12558 5.14786 5.15450 5.16877 5.18124 Alpha virt. eigenvalues -- 5.21281 5.21685 5.23147 5.24388 5.25552 Alpha virt. eigenvalues -- 5.26797 5.28045 5.30017 5.31531 5.33907 Alpha virt. eigenvalues -- 5.34512 5.35611 5.39525 5.40159 5.45287 Alpha virt. eigenvalues -- 5.47578 5.49802 5.51709 5.55211 5.56044 Alpha virt. eigenvalues -- 5.59491 5.61425 5.62931 5.64547 5.67883 Alpha virt. eigenvalues -- 5.72512 5.78281 5.81235 5.84134 5.87317 Alpha virt. eigenvalues -- 5.88043 5.89278 5.92723 5.94157 5.95542 Alpha virt. eigenvalues -- 5.97596 6.00207 6.01932 6.05815 6.07460 Alpha virt. eigenvalues -- 6.15032 6.20363 6.21906 6.24750 6.27591 Alpha virt. eigenvalues -- 6.29162 6.32895 6.34157 6.40419 6.42542 Alpha virt. eigenvalues -- 6.43572 6.49267 6.49698 6.52356 6.55089 Alpha virt. eigenvalues -- 6.55758 6.58473 6.61256 6.61601 6.64951 Alpha virt. eigenvalues -- 6.65942 6.67250 6.70184 6.74927 6.77498 Alpha virt. eigenvalues -- 6.78031 6.79573 6.80918 6.85258 6.88559 Alpha virt. eigenvalues -- 6.88980 6.94732 6.95581 6.96078 6.99580 Alpha virt. eigenvalues -- 7.01230 7.07721 7.09641 7.11452 7.16257 Alpha virt. eigenvalues -- 7.18815 7.20892 7.22284 7.26446 7.30678 Alpha virt. eigenvalues -- 7.34298 7.44634 7.46896 7.54168 7.67853 Alpha virt. eigenvalues -- 7.79109 7.81066 7.93534 8.11983 8.30286 Alpha virt. eigenvalues -- 8.31657 13.30215 14.62265 14.94013 15.28592 Alpha virt. eigenvalues -- 17.23716 17.36590 17.45854 18.12050 18.85684 Beta occ. eigenvalues -- -19.35712 -19.32397 -19.32146 -19.30276 -10.36031 Beta occ. eigenvalues -- -10.35836 -10.29775 -10.29500 -10.28466 -1.25775 Beta occ. eigenvalues -- -1.22955 -1.03140 -0.95809 -0.88037 -0.83418 Beta occ. eigenvalues -- -0.80195 -0.72167 -0.67440 -0.62378 -0.60850 Beta occ. eigenvalues -- -0.59412 -0.55945 -0.55627 -0.54017 -0.51490 Beta occ. eigenvalues -- -0.50499 -0.48659 -0.48308 -0.47138 -0.46570 Beta occ. eigenvalues -- -0.45060 -0.43722 -0.41387 -0.40753 -0.36386 Beta occ. eigenvalues -- -0.34523 Beta virt. eigenvalues -- -0.03081 0.02570 0.03450 0.03676 0.04333 Beta virt. eigenvalues -- 0.05403 0.05554 0.05859 0.06144 0.07051 Beta virt. eigenvalues -- 0.07668 0.08313 0.08393 0.10010 0.11000 Beta virt. eigenvalues -- 0.11320 0.11532 0.11893 0.12544 0.12976 Beta virt. eigenvalues -- 0.13242 0.13505 0.14082 0.14464 0.14860 Beta virt. eigenvalues -- 0.15189 0.15651 0.15767 0.16378 0.16934 Beta virt. eigenvalues -- 0.17404 0.17553 0.18625 0.18956 0.20145 Beta virt. eigenvalues -- 0.20426 0.21134 0.21551 0.22371 0.22586 Beta virt. eigenvalues -- 0.23053 0.23517 0.24004 0.24491 0.25019 Beta virt. eigenvalues -- 0.25647 0.26150 0.27053 0.27202 0.27445 Beta virt. eigenvalues -- 0.27994 0.28832 0.28906 0.29542 0.30036 Beta virt. eigenvalues -- 0.30221 0.30869 0.31466 0.31751 0.32010 Beta virt. eigenvalues -- 0.32788 0.33278 0.34332 0.34389 0.35242 Beta virt. eigenvalues -- 0.35480 0.36161 0.36458 0.36689 0.36969 Beta virt. eigenvalues -- 0.38261 0.38454 0.39071 0.39446 0.39823 Beta virt. eigenvalues -- 0.40212 0.40742 0.41122 0.41691 0.41828 Beta virt. eigenvalues -- 0.42116 0.42483 0.42792 0.43763 0.44043 Beta virt. eigenvalues -- 0.44370 0.45393 0.45804 0.46721 0.47165 Beta virt. eigenvalues -- 0.47463 0.48445 0.48755 0.48945 0.49999 Beta virt. eigenvalues -- 0.50397 0.51014 0.51392 0.51716 0.52208 Beta virt. eigenvalues -- 0.52992 0.53537 0.54313 0.54718 0.55754 Beta virt. eigenvalues -- 0.56267 0.56331 0.56745 0.57724 0.58221 Beta virt. eigenvalues -- 0.58599 0.59347 0.59943 0.60415 0.60487 Beta virt. eigenvalues -- 0.61346 0.62023 0.63427 0.63556 0.63992 Beta virt. eigenvalues -- 0.65256 0.65947 0.66654 0.66992 0.67933 Beta virt. eigenvalues -- 0.69252 0.69947 0.70789 0.71706 0.72591 Beta virt. eigenvalues -- 0.73106 0.73938 0.75177 0.75642 0.76029 Beta virt. eigenvalues -- 0.76620 0.77747 0.78119 0.78444 0.79057 Beta virt. eigenvalues -- 0.79748 0.80039 0.81738 0.81886 0.82507 Beta virt. eigenvalues -- 0.82757 0.83441 0.84016 0.85151 0.85476 Beta virt. eigenvalues -- 0.86263 0.86628 0.86964 0.87498 0.87713 Beta virt. eigenvalues -- 0.88485 0.89234 0.90310 0.90367 0.91139 Beta virt. eigenvalues -- 0.91494 0.92567 0.93325 0.94158 0.94983 Beta virt. eigenvalues -- 0.95305 0.96228 0.96583 0.97100 0.97660 Beta virt. eigenvalues -- 0.98018 0.98267 0.99205 0.99540 1.00410 Beta virt. eigenvalues -- 1.00942 1.01251 1.02341 1.03200 1.03491 Beta virt. eigenvalues -- 1.04026 1.04627 1.05306 1.05727 1.06800 Beta virt. eigenvalues -- 1.07129 1.08599 1.09130 1.09724 1.10573 Beta virt. eigenvalues -- 1.10907 1.11643 1.12625 1.13115 1.14295 Beta virt. eigenvalues -- 1.14622 1.15340 1.15665 1.15965 1.17019 Beta virt. eigenvalues -- 1.18155 1.20029 1.20137 1.20481 1.21316 Beta virt. eigenvalues -- 1.21735 1.22384 1.22895 1.23354 1.25200 Beta virt. eigenvalues -- 1.26089 1.26965 1.27487 1.27805 1.29181 Beta virt. eigenvalues -- 1.30618 1.30887 1.30931 1.32341 1.33403 Beta virt. eigenvalues -- 1.34199 1.35180 1.36724 1.37305 1.38426 Beta virt. eigenvalues -- 1.38955 1.39560 1.40041 1.40809 1.41883 Beta virt. eigenvalues -- 1.43056 1.43830 1.44116 1.45125 1.46363 Beta virt. eigenvalues -- 1.46666 1.47037 1.47930 1.48903 1.49594 Beta virt. eigenvalues -- 1.50826 1.51048 1.51659 1.53677 1.54147 Beta virt. eigenvalues -- 1.54996 1.55375 1.56095 1.56366 1.57736 Beta virt. eigenvalues -- 1.58211 1.58511 1.59167 1.60044 1.60916 Beta virt. eigenvalues -- 1.61807 1.62640 1.63508 1.63874 1.64475 Beta virt. eigenvalues -- 1.65002 1.66084 1.66583 1.68365 1.68780 Beta virt. eigenvalues -- 1.69244 1.69971 1.70781 1.71320 1.71540 Beta virt. eigenvalues -- 1.72507 1.73306 1.75018 1.75617 1.76310 Beta virt. eigenvalues -- 1.76602 1.77116 1.77795 1.79294 1.80608 Beta virt. eigenvalues -- 1.81163 1.82144 1.82986 1.83665 1.84695 Beta virt. eigenvalues -- 1.85518 1.86239 1.86923 1.87319 1.87963 Beta virt. eigenvalues -- 1.89322 1.90176 1.91760 1.92641 1.94180 Beta virt. eigenvalues -- 1.94710 1.95061 1.96347 1.97438 1.98881 Beta virt. eigenvalues -- 1.99829 2.00329 2.01116 2.03021 2.04372 Beta virt. eigenvalues -- 2.05370 2.06141 2.06814 2.07598 2.08339 Beta virt. eigenvalues -- 2.08912 2.11353 2.11421 2.12546 2.13745 Beta virt. eigenvalues -- 2.14703 2.15374 2.15985 2.16247 2.18179 Beta virt. eigenvalues -- 2.18513 2.20291 2.21089 2.23525 2.23728 Beta virt. eigenvalues -- 2.24369 2.26112 2.26898 2.27209 2.27967 Beta virt. eigenvalues -- 2.29577 2.31021 2.31358 2.32433 2.33461 Beta virt. eigenvalues -- 2.34184 2.35499 2.36691 2.39033 2.39057 Beta virt. eigenvalues -- 2.40156 2.43018 2.43855 2.45416 2.46144 Beta virt. eigenvalues -- 2.47217 2.49135 2.51682 2.53228 2.54262 Beta virt. eigenvalues -- 2.54782 2.55752 2.57594 2.58247 2.60336 Beta virt. eigenvalues -- 2.64322 2.65598 2.66648 2.68796 2.70215 Beta virt. eigenvalues -- 2.71532 2.73578 2.74007 2.75426 2.78496 Beta virt. eigenvalues -- 2.79894 2.81533 2.82393 2.84508 2.86096 Beta virt. eigenvalues -- 2.88033 2.89503 2.92364 2.95055 2.95750 Beta virt. eigenvalues -- 2.98047 2.99768 3.01206 3.04213 3.06049 Beta virt. eigenvalues -- 3.06797 3.11521 3.14162 3.15999 3.17351 Beta virt. eigenvalues -- 3.18073 3.21476 3.23227 3.24195 3.25369 Beta virt. eigenvalues -- 3.28079 3.29105 3.29685 3.31292 3.33168 Beta virt. eigenvalues -- 3.35389 3.36844 3.37778 3.39217 3.40040 Beta virt. eigenvalues -- 3.42454 3.43837 3.44895 3.46941 3.47861 Beta virt. eigenvalues -- 3.50483 3.50692 3.52053 3.53206 3.53854 Beta virt. eigenvalues -- 3.54394 3.55793 3.56930 3.58767 3.60085 Beta virt. eigenvalues -- 3.62000 3.63348 3.64249 3.65797 3.66438 Beta virt. eigenvalues -- 3.67407 3.69931 3.71102 3.71489 3.72698 Beta virt. eigenvalues -- 3.73243 3.75706 3.76513 3.77464 3.78376 Beta virt. eigenvalues -- 3.79519 3.79694 3.81119 3.82653 3.83944 Beta virt. eigenvalues -- 3.86142 3.88123 3.89407 3.89993 3.91287 Beta virt. eigenvalues -- 3.92318 3.94009 3.96219 3.96259 3.97953 Beta virt. eigenvalues -- 4.00759 4.02202 4.02754 4.02887 4.04155 Beta virt. eigenvalues -- 4.05381 4.06382 4.07519 4.09434 4.11380 Beta virt. eigenvalues -- 4.12364 4.13309 4.14232 4.14844 4.15273 Beta virt. eigenvalues -- 4.16901 4.19355 4.20351 4.22205 4.23070 Beta virt. eigenvalues -- 4.24910 4.25627 4.28485 4.31899 4.32291 Beta virt. eigenvalues -- 4.33958 4.35585 4.37104 4.39359 4.39908 Beta virt. eigenvalues -- 4.41435 4.43796 4.44552 4.46234 4.47236 Beta virt. eigenvalues -- 4.48298 4.49256 4.51052 4.52848 4.54841 Beta virt. eigenvalues -- 4.55071 4.58271 4.59063 4.60444 4.63999 Beta virt. eigenvalues -- 4.64472 4.66227 4.66781 4.67837 4.68324 Beta virt. eigenvalues -- 4.69180 4.70477 4.73714 4.74254 4.75884 Beta virt. eigenvalues -- 4.76382 4.79182 4.81158 4.82212 4.83106 Beta virt. eigenvalues -- 4.85171 4.87298 4.92697 4.93105 4.95678 Beta virt. eigenvalues -- 4.97394 4.98336 4.99321 5.00281 5.02753 Beta virt. eigenvalues -- 5.04012 5.04974 5.06193 5.06943 5.08721 Beta virt. eigenvalues -- 5.10662 5.12624 5.14812 5.15514 5.16990 Beta virt. eigenvalues -- 5.18149 5.21328 5.21758 5.23184 5.24455 Beta virt. eigenvalues -- 5.25606 5.26818 5.28112 5.30047 5.31590 Beta virt. eigenvalues -- 5.33950 5.34598 5.35631 5.39548 5.40210 Beta virt. eigenvalues -- 5.45321 5.47608 5.49884 5.51742 5.55283 Beta virt. eigenvalues -- 5.56113 5.59546 5.61558 5.63005 5.64645 Beta virt. eigenvalues -- 5.67962 5.73084 5.78472 5.81393 5.84262 Beta virt. eigenvalues -- 5.87416 5.88835 5.89653 5.93018 5.94365 Beta virt. eigenvalues -- 5.96082 5.98429 6.01225 6.02256 6.06259 Beta virt. eigenvalues -- 6.07787 6.15058 6.22748 6.24351 6.27771 Beta virt. eigenvalues -- 6.28540 6.30757 6.33221 6.34732 6.40741 Beta virt. eigenvalues -- 6.42696 6.43962 6.50284 6.51610 6.54156 Beta virt. eigenvalues -- 6.55319 6.56233 6.58729 6.61877 6.62991 Beta virt. eigenvalues -- 6.66426 6.67022 6.68598 6.70278 6.75329 Beta virt. eigenvalues -- 6.79589 6.79875 6.82750 6.84015 6.85782 Beta virt. eigenvalues -- 6.89141 6.89923 6.95409 6.95886 6.99673 Beta virt. eigenvalues -- 7.00856 7.02443 7.07793 7.09773 7.15184 Beta virt. eigenvalues -- 7.18315 7.18933 7.21696 7.22493 7.29211 Beta virt. eigenvalues -- 7.30691 7.35914 7.46905 7.47768 7.54175 Beta virt. eigenvalues -- 7.67865 7.79986 7.81215 7.94754 8.11986 Beta virt. eigenvalues -- 8.31176 8.31757 13.33151 14.63062 14.94576 Beta virt. eigenvalues -- 15.28660 17.23718 17.36586 17.45860 18.12053 Beta virt. eigenvalues -- 18.85694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.335567 0.369830 0.001692 -0.016311 0.002716 0.008135 2 C 0.369830 6.043835 0.340519 0.462231 -0.132339 -0.148601 3 H 0.001692 0.340519 0.410167 -0.026177 -0.009813 -0.008837 4 H -0.016311 0.462231 -0.026177 0.470649 -0.039684 -0.057224 5 C 0.002716 -0.132339 -0.009813 -0.039684 5.572943 0.392018 6 H 0.008135 -0.148601 -0.008837 -0.057224 0.392018 0.688454 7 C 0.011668 0.044334 -0.025593 -0.028773 -0.093751 -0.056077 8 H -0.004909 0.050766 0.006356 0.004390 -0.045713 -0.044405 9 H 0.005118 0.008507 0.003952 0.000114 -0.147638 -0.061093 10 C -0.008764 -0.073110 -0.018506 0.017460 0.150777 0.003459 11 H 0.000501 0.014703 -0.011082 0.004357 -0.002598 -0.001037 12 C 0.001965 0.004276 0.001782 -0.001442 -0.010245 0.004622 13 H 0.000101 -0.001708 -0.001544 0.000235 0.012408 0.000412 14 H -0.000305 0.003265 0.001838 0.000596 -0.014481 -0.001670 15 H -0.000062 0.000246 0.001338 -0.000260 -0.000698 0.000720 16 O -0.003967 0.079897 0.022008 0.016045 -0.040964 -0.179993 17 O 0.000598 0.006989 -0.000628 -0.000661 -0.066820 0.028327 18 H 0.000260 -0.007873 -0.001574 -0.000779 -0.005961 0.013570 19 O -0.000053 0.003009 0.002949 -0.000219 -0.005907 -0.001312 20 O 0.001789 0.000619 -0.001747 -0.001417 0.003496 0.004630 7 8 9 10 11 12 1 H 0.011668 -0.004909 0.005118 -0.008764 0.000501 0.001965 2 C 0.044334 0.050766 0.008507 -0.073110 0.014703 0.004276 3 H -0.025593 0.006356 0.003952 -0.018506 -0.011082 0.001782 4 H -0.028773 0.004390 0.000114 0.017460 0.004357 -0.001442 5 C -0.093751 -0.045713 -0.147638 0.150777 -0.002598 -0.010245 6 H -0.056077 -0.044405 -0.061093 0.003459 -0.001037 0.004622 7 C 5.952534 0.337917 0.442021 -0.174872 -0.038160 0.020277 8 H 0.337917 0.670482 -0.111281 -0.111287 -0.028302 0.007890 9 H 0.442021 -0.111281 0.781044 -0.080288 0.020366 -0.036921 10 C -0.174872 -0.111287 -0.080288 5.899831 0.270693 -0.146286 11 H -0.038160 -0.028302 0.020366 0.270693 0.611297 -0.080522 12 C 0.020277 0.007890 -0.036921 -0.146286 -0.080522 6.037909 13 H -0.039797 0.001436 -0.027331 -0.003764 -0.010728 0.403179 14 H -0.003666 -0.000204 0.008829 0.012149 0.019920 0.318270 15 H 0.006965 0.003997 -0.008796 -0.041711 -0.051300 0.459444 16 O 0.029039 -0.006907 0.031049 -0.024651 0.007451 -0.026163 17 O -0.039904 0.024206 -0.063189 0.016804 -0.003642 0.002864 18 H 0.020683 -0.002193 0.004584 -0.001810 0.000155 0.001965 19 O 0.061425 0.018263 0.010367 -0.142238 -0.082323 0.045597 20 O 0.062457 -0.029901 -0.009009 -0.117121 0.045988 -0.012678 13 14 15 16 17 18 1 H 0.000101 -0.000305 -0.000062 -0.003967 0.000598 0.000260 2 C -0.001708 0.003265 0.000246 0.079897 0.006989 -0.007873 3 H -0.001544 0.001838 0.001338 0.022008 -0.000628 -0.001574 4 H 0.000235 0.000596 -0.000260 0.016045 -0.000661 -0.000779 5 C 0.012408 -0.014481 -0.000698 -0.040964 -0.066820 -0.005961 6 H 0.000412 -0.001670 0.000720 -0.179993 0.028327 0.013570 7 C -0.039797 -0.003666 0.006965 0.029039 -0.039904 0.020683 8 H 0.001436 -0.000204 0.003997 -0.006907 0.024206 -0.002193 9 H -0.027331 0.008829 -0.008796 0.031049 -0.063189 0.004584 10 C -0.003764 0.012149 -0.041711 -0.024651 0.016804 -0.001810 11 H -0.010728 0.019920 -0.051300 0.007451 -0.003642 0.000155 12 C 0.403179 0.318270 0.459444 -0.026163 0.002864 0.001965 13 H 0.401413 -0.004897 -0.001063 0.000782 -0.001398 0.000258 14 H -0.004897 0.350216 -0.037773 0.015795 -0.007006 -0.001056 15 H -0.001063 -0.037773 0.474362 -0.006109 0.006075 -0.000242 16 O 0.000782 0.015795 -0.006109 8.735971 -0.155860 0.013144 17 O -0.001398 -0.007006 0.006075 -0.155860 8.412235 0.135017 18 H 0.000258 -0.001056 -0.000242 0.013144 0.135017 0.676427 19 O 0.016377 -0.004529 0.029586 0.001914 -0.000198 -0.000134 20 O -0.003861 -0.001068 -0.005740 0.000168 -0.000466 0.000055 19 20 1 H -0.000053 0.001789 2 C 0.003009 0.000619 3 H 0.002949 -0.001747 4 H -0.000219 -0.001417 5 C -0.005907 0.003496 6 H -0.001312 0.004630 7 C 0.061425 0.062457 8 H 0.018263 -0.029901 9 H 0.010367 -0.009009 10 C -0.142238 -0.117121 11 H -0.082323 0.045988 12 C 0.045597 -0.012678 13 H 0.016377 -0.003861 14 H -0.004529 -0.001068 15 H 0.029586 -0.005740 16 O 0.001914 0.000168 17 O -0.000198 -0.000466 18 H -0.000134 0.000055 19 O 8.563256 -0.238676 20 O -0.238676 8.680061 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000822 0.000506 -0.000386 0.000194 0.000466 -0.000058 2 C 0.000506 0.001518 0.003546 -0.005190 -0.001773 0.004675 3 H -0.000386 0.003546 0.004675 -0.003869 -0.000153 0.002645 4 H 0.000194 -0.005190 -0.003869 0.006347 -0.000781 -0.005221 5 C 0.000466 -0.001773 -0.000153 -0.000781 0.003757 0.008864 6 H -0.000058 0.004675 0.002645 -0.005221 0.008864 0.024624 7 C -0.001402 0.005062 -0.000623 0.004827 0.015753 -0.010853 8 H -0.000278 -0.003043 -0.002017 0.001756 -0.005793 -0.009267 9 H -0.000037 -0.000959 -0.000407 0.000503 -0.008957 -0.006541 10 C 0.000802 -0.002700 -0.000115 -0.000901 -0.004330 -0.000761 11 H 0.000125 -0.001206 -0.001064 -0.000101 -0.003118 -0.000031 12 C -0.000195 -0.001321 -0.001010 0.000794 -0.001604 -0.001766 13 H -0.000018 -0.000196 0.000020 -0.000038 -0.001360 0.000046 14 H -0.000094 -0.000360 -0.000303 0.000182 -0.001027 -0.000663 15 H 0.000056 0.000392 0.000014 0.000037 0.001089 0.000018 16 O -0.000106 -0.000421 -0.000884 0.001459 -0.000818 -0.002938 17 O -0.000029 -0.000045 -0.000127 0.000164 -0.000169 -0.001146 18 H 0.000015 0.000066 0.000039 -0.000075 -0.000173 0.000425 19 O -0.000076 -0.000220 -0.000097 0.000077 -0.002583 -0.001329 20 O 0.000199 0.000498 0.000013 0.000049 0.004803 0.000939 7 8 9 10 11 12 1 H -0.001402 -0.000278 -0.000037 0.000802 0.000125 -0.000195 2 C 0.005062 -0.003043 -0.000959 -0.002700 -0.001206 -0.001321 3 H -0.000623 -0.002017 -0.000407 -0.000115 -0.001064 -0.001010 4 H 0.004827 0.001756 0.000503 -0.000901 -0.000101 0.000794 5 C 0.015753 -0.005793 -0.008957 -0.004330 -0.003118 -0.001604 6 H -0.010853 -0.009267 -0.006541 -0.000761 -0.000031 -0.001766 7 C 0.007460 -0.016382 -0.006129 0.017501 -0.001125 0.000213 8 H -0.016382 0.013656 0.006437 0.007428 0.004461 0.001880 9 H -0.006129 0.006437 0.017872 -0.004932 -0.000090 -0.000478 10 C 0.017501 0.007428 -0.004932 -0.023910 0.011227 -0.007758 11 H -0.001125 0.004461 -0.000090 0.011227 0.001368 -0.002940 12 C 0.000213 0.001880 -0.000478 -0.007758 -0.002940 0.013744 13 H 0.003203 0.000563 -0.000290 -0.001729 0.000608 0.001457 14 H -0.002200 0.000575 0.000739 0.003291 0.000030 -0.002380 15 H 0.000757 -0.000642 -0.000425 -0.008297 0.000618 0.002185 16 O 0.000128 0.000644 0.000137 0.001018 0.000124 0.000173 17 O 0.000101 0.000395 0.000589 0.000063 0.000106 -0.000002 18 H -0.000128 -0.000047 0.000044 -0.000104 -0.000025 -0.000033 19 O -0.011190 0.005147 0.013154 -0.019661 -0.004969 0.007950 20 O 0.005521 -0.011476 -0.005618 0.017889 -0.003283 -0.002320 13 14 15 16 17 18 1 H -0.000018 -0.000094 0.000056 -0.000106 -0.000029 0.000015 2 C -0.000196 -0.000360 0.000392 -0.000421 -0.000045 0.000066 3 H 0.000020 -0.000303 0.000014 -0.000884 -0.000127 0.000039 4 H -0.000038 0.000182 0.000037 0.001459 0.000164 -0.000075 5 C -0.001360 -0.001027 0.001089 -0.000818 -0.000169 -0.000173 6 H 0.000046 -0.000663 0.000018 -0.002938 -0.001146 0.000425 7 C 0.003203 -0.002200 0.000757 0.000128 0.000101 -0.000128 8 H 0.000563 0.000575 -0.000642 0.000644 0.000395 -0.000047 9 H -0.000290 0.000739 -0.000425 0.000137 0.000589 0.000044 10 C -0.001729 0.003291 -0.008297 0.001018 0.000063 -0.000104 11 H 0.000608 0.000030 0.000618 0.000124 0.000106 -0.000025 12 C 0.001457 -0.002380 0.002185 0.000173 -0.000002 -0.000033 13 H -0.003134 0.002301 -0.001963 0.000202 -0.000042 -0.000033 14 H 0.002301 -0.000510 -0.000721 0.000116 -0.000024 0.000057 15 H -0.001963 -0.000721 0.004433 0.000053 -0.000038 0.000003 16 O 0.000202 0.000116 0.000053 0.000799 0.000215 -0.000094 17 O -0.000042 -0.000024 -0.000038 0.000215 -0.000024 -0.000011 18 H -0.000033 0.000057 0.000003 -0.000094 -0.000011 0.000066 19 O -0.000612 -0.000016 0.003236 0.000100 0.000118 0.000011 20 O -0.000100 0.000101 -0.000084 -0.000118 -0.000033 0.000002 19 20 1 H -0.000076 0.000199 2 C -0.000220 0.000498 3 H -0.000097 0.000013 4 H 0.000077 0.000049 5 C -0.002583 0.004803 6 H -0.001329 0.000939 7 C -0.011190 0.005521 8 H 0.005147 -0.011476 9 H 0.013154 -0.005618 10 C -0.019661 0.017889 11 H -0.004969 -0.003283 12 C 0.007950 -0.002320 13 H -0.000612 -0.000100 14 H -0.000016 0.000101 15 H 0.003236 -0.000084 16 O 0.000100 -0.000118 17 O 0.000118 -0.000033 18 H 0.000011 0.000002 19 O 0.456039 -0.155297 20 O -0.155297 0.856349 Mulliken charges and spin densities: 1 2 1 H 0.294430 0.000508 2 C -1.069396 -0.001169 3 H 0.312899 -0.000104 4 H 0.196871 0.000213 5 C 0.482254 0.002092 6 H 0.415901 0.001659 7 C -0.488727 0.010494 8 H 0.259398 -0.006005 9 H 0.229593 0.004611 10 C 0.573234 -0.015980 11 H 0.314262 0.000716 12 C -0.995783 0.006588 13 H 0.259488 -0.001114 14 H 0.345778 -0.000903 15 H 0.171020 0.000721 16 O -0.508648 -0.000211 17 O -0.293343 0.000061 18 H 0.155503 0.000005 19 O -0.277155 0.289783 20 O -0.377579 0.708034 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.265196 -0.000552 5 C 0.898155 0.003751 7 C 0.000264 0.009100 10 C 0.887496 -0.015264 12 C -0.219497 0.005292 16 O -0.508648 -0.000211 17 O -0.137840 0.000066 19 O -0.277155 0.289783 20 O -0.377579 0.708034 Electronic spatial extent (au): = 1466.5837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5215 Y= 0.5285 Z= 0.2859 Tot= 3.5724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7569 YY= -53.3820 ZZ= -53.5085 XY= -2.1000 XZ= 4.9822 YZ= -0.0498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5411 YY= 1.8338 ZZ= 1.7073 XY= -2.1000 XZ= 4.9822 YZ= -0.0498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.3705 YYY= -1.6254 ZZZ= -2.6118 XYY= -4.1342 XXY= -13.2177 XXZ= -3.9756 XZZ= 1.4105 YZZ= -1.1296 YYZ= -1.0878 XYZ= -1.8667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9149 YYYY= -489.1164 ZZZZ= -209.7451 XXXY= 44.8953 XXXZ= 59.0667 YYYX= 11.9966 YYYZ= 2.1058 ZZZX= 1.7369 ZZZY= 1.3119 XXYY= -253.3365 XXZZ= -211.6039 YYZZ= -114.6583 XXYZ= 10.7885 YYXZ= 1.9833 ZZXY= 5.1108 N-N= 4.951119003195D+02 E-N=-2.157090518878D+03 KE= 4.946842143981D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01340 0.00478 0.00447 2 C(13) -0.00004 -0.04175 -0.01490 -0.01393 3 H(1) 0.00003 0.14520 0.05181 0.04843 4 H(1) 0.00007 0.31711 0.11315 0.10578 5 C(13) -0.00067 -0.75374 -0.26895 -0.25142 6 H(1) 0.00036 1.60936 0.57426 0.53682 7 C(13) 0.00364 4.09761 1.46213 1.36682 8 H(1) -0.00043 -1.92759 -0.68781 -0.64298 9 H(1) -0.00019 -0.82702 -0.29510 -0.27587 10 C(13) -0.00984 -11.06476 -3.94818 -3.69081 11 H(1) 0.00286 12.79770 4.56654 4.26885 12 C(13) 0.00048 0.53708 0.19164 0.17915 13 H(1) -0.00014 -0.60444 -0.21568 -0.20162 14 H(1) -0.00039 -1.75325 -0.62560 -0.58482 15 H(1) -0.00009 -0.39354 -0.14043 -0.13127 16 O(17) 0.00009 -0.05408 -0.01930 -0.01804 17 O(17) 0.00004 -0.02357 -0.00841 -0.00786 18 H(1) 0.00000 0.00748 0.00267 0.00250 19 O(17) 0.04039 -24.48682 -8.73751 -8.16793 20 O(17) 0.03826 -23.19436 -8.27633 -7.73681 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001847 -0.000068 -0.001779 2 Atom 0.002358 -0.001045 -0.001313 3 Atom 0.001833 -0.001283 -0.000549 4 Atom 0.001238 -0.000508 -0.000729 5 Atom 0.005462 -0.002559 -0.002903 6 Atom 0.002464 -0.001332 -0.001131 7 Atom 0.005791 -0.004381 -0.001409 8 Atom 0.012948 -0.005911 -0.007037 9 Atom 0.005445 -0.003691 -0.001753 10 Atom 0.013051 -0.006072 -0.006979 11 Atom 0.006515 -0.007867 0.001352 12 Atom 0.002531 0.000779 -0.003310 13 Atom 0.000585 0.003131 -0.003716 14 Atom 0.001806 -0.000915 -0.000891 15 Atom -0.002275 0.001428 0.000846 16 Atom 0.001359 -0.000650 -0.000709 17 Atom 0.001693 -0.000606 -0.001087 18 Atom 0.001090 -0.000483 -0.000607 19 Atom -0.446354 -0.861250 1.307604 20 Atom -0.871728 -1.512848 2.384576 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002585 -0.000846 0.000603 2 Atom -0.001628 -0.000949 0.000460 3 Atom -0.001244 -0.001985 0.000697 4 Atom -0.000864 -0.000553 0.000242 5 Atom -0.001304 -0.000228 0.000032 6 Atom -0.000779 0.000677 -0.000199 7 Atom -0.008262 0.010946 -0.012639 8 Atom -0.004623 0.007116 -0.003008 9 Atom 0.002697 0.004906 0.001713 10 Atom 0.002387 -0.007337 -0.003303 11 Atom -0.001870 -0.014500 0.001224 12 Atom 0.007298 -0.003604 -0.002719 13 Atom 0.005889 -0.000968 -0.001346 14 Atom 0.002547 -0.002344 -0.001361 15 Atom 0.003682 -0.003417 -0.005701 16 Atom 0.000446 -0.000477 -0.000598 17 Atom 0.000774 0.000157 -0.000023 18 Atom 0.000418 0.000094 0.000014 19 Atom -0.031899 0.814864 -0.037676 20 Atom -0.058196 1.561824 -0.096616 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -1.053 -0.376 -0.351 0.0845 -0.1948 0.9772 1 H(1) Bbb -0.0019 -0.996 -0.355 -0.332 0.5846 0.8039 0.1096 Bcc 0.0038 2.048 0.731 0.683 0.8069 -0.5620 -0.1818 Baa -0.0017 -0.232 -0.083 -0.077 0.2674 0.8885 -0.3729 2 C(13) Bbb -0.0015 -0.205 -0.073 -0.068 0.3361 0.2766 0.9003 Bcc 0.0033 0.437 0.156 0.146 0.9031 -0.3661 -0.2247 Baa -0.0017 -0.917 -0.327 -0.306 0.3153 0.9485 -0.0302 3 H(1) Bbb -0.0017 -0.892 -0.318 -0.298 0.4555 -0.1234 0.8816 Bcc 0.0034 1.809 0.646 0.604 0.8325 -0.2917 -0.4710 Baa -0.0009 -0.472 -0.168 -0.157 -0.0145 -0.5641 0.8256 4 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 0.4399 0.7379 0.5119 Bcc 0.0017 0.929 0.331 0.310 0.8979 -0.3706 -0.2374 Baa -0.0029 -0.390 -0.139 -0.130 0.0305 0.0208 0.9993 5 C(13) Bbb -0.0028 -0.371 -0.132 -0.124 0.1558 0.9875 -0.0253 Bcc 0.0057 0.762 0.272 0.254 0.9873 -0.1565 -0.0269 Baa -0.0015 -0.802 -0.286 -0.267 0.1455 0.9576 0.2487 6 H(1) Bbb -0.0012 -0.663 -0.236 -0.221 -0.2189 -0.2140 0.9520 Bcc 0.0027 1.464 0.523 0.488 0.9648 -0.1930 0.1785 Baa -0.0157 -2.108 -0.752 -0.703 -0.0773 0.7169 0.6929 7 C(13) Bbb -0.0059 -0.797 -0.284 -0.266 0.7528 0.4976 -0.4309 Bcc 0.0216 2.904 1.036 0.969 0.6537 -0.4883 0.5781 Baa -0.0100 -5.347 -1.908 -1.784 -0.1850 0.4364 0.8806 8 H(1) Bbb -0.0065 -3.451 -1.231 -1.151 0.3388 0.8694 -0.3597 Bcc 0.0165 8.799 3.140 2.935 0.9225 -0.2318 0.3087 Baa -0.0047 -2.507 -0.895 -0.836 0.0639 0.8128 -0.5790 9 H(1) Bbb -0.0040 -2.158 -0.770 -0.720 -0.5037 0.5272 0.6844 Bcc 0.0087 4.665 1.665 1.556 0.8615 0.2479 0.4431 Baa -0.0107 -1.440 -0.514 -0.480 0.2115 0.4907 0.8453 10 C(13) Bbb -0.0052 -0.700 -0.250 -0.234 -0.2838 0.8584 -0.4273 Bcc 0.0159 2.140 0.764 0.714 0.9353 0.1495 -0.3208 Baa -0.0108 -5.773 -2.060 -1.926 0.6447 0.0937 0.7587 11 H(1) Bbb -0.0080 -4.283 -1.528 -1.429 0.0029 0.9922 -0.1250 Bcc 0.0188 10.055 3.588 3.354 0.7644 -0.0828 -0.6394 Baa -0.0058 -0.779 -0.278 -0.260 0.6984 -0.6497 0.3003 12 C(13) Bbb -0.0047 -0.626 -0.223 -0.209 0.0138 0.4317 0.9019 Bcc 0.0105 1.406 0.502 0.469 0.7156 0.6257 -0.3105 Baa -0.0042 -2.241 -0.800 -0.748 0.7029 -0.6265 -0.3367 13 H(1) Bbb -0.0039 -2.088 -0.745 -0.697 0.3465 -0.1117 0.9314 Bcc 0.0081 4.330 1.545 1.444 0.6211 0.7714 -0.1386 Baa -0.0024 -1.306 -0.466 -0.436 -0.5619 0.8166 -0.1322 14 H(1) Bbb -0.0022 -1.179 -0.421 -0.393 0.2976 0.3487 0.8887 Bcc 0.0047 2.485 0.887 0.829 0.7718 0.4600 -0.4389 Baa -0.0046 -2.455 -0.876 -0.819 -0.4308 0.7449 0.5094 15 H(1) Bbb -0.0045 -2.385 -0.851 -0.795 0.8065 0.0646 0.5877 Bcc 0.0091 4.839 1.727 1.614 0.4048 0.6641 -0.6286 Baa -0.0013 0.093 0.033 0.031 0.0168 0.6826 0.7306 16 O(17) Bbb -0.0003 0.024 0.009 0.008 -0.3593 0.6860 -0.6327 Bcc 0.0016 -0.117 -0.042 -0.039 0.9331 0.2518 -0.2568 Baa -0.0011 0.080 0.029 0.027 -0.1150 0.2203 0.9686 17 O(17) Bbb -0.0008 0.060 0.021 0.020 -0.2709 0.9312 -0.2440 Bcc 0.0019 -0.140 -0.050 -0.047 0.9557 0.2905 0.0474 Baa -0.0006 -0.328 -0.117 -0.110 -0.1248 0.2952 0.9473 18 H(1) Bbb -0.0006 -0.312 -0.111 -0.104 -0.2128 0.9245 -0.3161 Bcc 0.0012 0.640 0.228 0.213 0.9691 0.2410 0.0525 Baa -0.8647 62.569 22.326 20.871 0.1556 0.9870 -0.0413 19 O(17) Bbb -0.7639 55.277 19.724 18.438 0.9176 -0.1599 -0.3639 Bcc 1.6286 -117.846 -42.050 -39.309 0.3657 -0.0188 0.9305 Baa -1.5273 110.512 39.434 36.863 0.5140 0.8377 -0.1845 20 O(17) Bbb -1.4880 107.673 38.420 35.916 0.7724 -0.5456 -0.3251 Bcc 3.0153 -218.185 -77.854 -72.779 0.3730 -0.0246 0.9275 --------------------------------------------------------------------------------- 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 -0.002122898 -0.003181426 0.001023826 2 6 0.000492517 -0.000570384 -0.001197569 3 1 -0.001053527 0.000342099 -0.003508597 4 1 0.003544083 -0.001899611 -0.000888340 5 6 -0.002303168 -0.003435749 0.003015090 6 1 0.001949645 -0.000999827 0.002848598 7 6 -0.000394802 0.000222388 0.001226515 8 1 -0.001651335 -0.002584630 0.002115394 9 1 0.000463962 0.002308160 0.002679045 10 6 0.004902051 -0.000283536 -0.002892668 11 1 -0.001080463 -0.001885947 -0.002119186 12 6 0.000004620 0.001039690 -0.000512065 13 1 -0.000034583 0.003059247 0.002255053 14 1 0.003143984 0.000653461 -0.001695958 15 1 -0.002620140 0.001570449 -0.002826269 16 8 0.001806210 -0.006422802 -0.014266210 17 8 -0.007580452 0.012831114 0.011127817 18 1 0.011857236 -0.000150261 0.000317889 19 8 0.001257085 0.017495225 -0.000388388 20 8 -0.010580022 -0.018107662 0.003686022 ------------------------------------------------------------------- Cartesian Forces: Max 0.018107662 RMS 0.005322125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021230828 RMS 0.003942804 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 --- 0.00269 0.00352 0.00379 0.00497 0.00497 Eigenvalues --- 0.00568 0.01170 0.03174 0.03677 0.03959 Eigenvalues --- 0.04665 0.04758 0.04984 0.05507 0.05663 Eigenvalues --- 0.05692 0.05799 0.07732 0.08118 0.08900 Eigenvalues --- 0.12620 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16980 0.17056 Eigenvalues --- 0.19068 0.19917 0.22027 0.25000 0.25000 Eigenvalues --- 0.28734 0.29305 0.29496 0.30332 0.33785 Eigenvalues --- 0.34002 0.34006 0.34157 0.34189 0.34203 Eigenvalues --- 0.34225 0.34263 0.34306 0.34381 0.34451 Eigenvalues --- 0.36928 0.39663 0.52538 0.61641 RFO step: Lambda=-3.80483670D-03 EMin= 2.68844330D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04125557 RMS(Int)= 0.00045757 Iteration 2 RMS(Cart)= 0.00045477 RMS(Int)= 0.00001607 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06989 -0.00393 0.00000 -0.01135 -0.01135 2.05853 R2 2.06888 -0.00357 0.00000 -0.01031 -0.01031 2.05857 R3 2.06817 -0.00409 0.00000 -0.01180 -0.01180 2.05638 R4 2.88981 -0.00697 0.00000 -0.02331 -0.02331 2.86649 R5 2.07694 -0.00358 0.00000 -0.01048 -0.01048 2.06646 R6 2.90560 -0.00754 0.00000 -0.02591 -0.02591 2.87970 R7 2.72014 -0.00907 0.00000 -0.02265 -0.02265 2.69749 R8 2.07327 -0.00370 0.00000 -0.01076 -0.01076 2.06251 R9 2.07066 -0.00355 0.00000 -0.01027 -0.01027 2.06039 R10 2.89372 -0.00746 0.00000 -0.02513 -0.02513 2.86859 R11 2.06692 -0.00293 0.00000 -0.00842 -0.00842 2.05850 R12 2.87305 -0.00684 0.00000 -0.02227 -0.02227 2.85078 R13 2.80620 -0.00978 0.00000 -0.02846 -0.02846 2.77775 R14 2.07012 -0.00373 0.00000 -0.01078 -0.01078 2.05934 R15 2.06575 -0.00356 0.00000 -0.01021 -0.01021 2.05554 R16 2.06951 -0.00414 0.00000 -0.01196 -0.01196 2.05755 R17 2.75956 -0.01758 0.00000 -0.04711 -0.04711 2.71244 R18 1.84087 -0.01185 0.00000 -0.02240 -0.02240 1.81848 R19 2.49665 -0.02123 0.00000 -0.03423 -0.03423 2.46241 A1 1.88959 0.00061 0.00000 0.00237 0.00235 1.89194 A2 1.89493 0.00052 0.00000 0.00473 0.00473 1.89966 A3 1.91415 -0.00036 0.00000 -0.00212 -0.00212 1.91203 A4 1.88565 0.00073 0.00000 0.00431 0.00430 1.88995 A5 1.95071 -0.00113 0.00000 -0.00767 -0.00768 1.94303 A6 1.92749 -0.00030 0.00000 -0.00113 -0.00113 1.92636 A7 1.90794 0.00058 0.00000 0.00607 0.00608 1.91402 A8 2.00784 -0.00163 0.00000 -0.01131 -0.01134 1.99651 A9 1.81658 0.00074 0.00000 0.00029 0.00021 1.81679 A10 1.87391 0.00045 0.00000 0.00332 0.00335 1.87726 A11 1.87851 0.00006 0.00000 0.00724 0.00724 1.88575 A12 1.97500 -0.00010 0.00000 -0.00425 -0.00429 1.97071 A13 1.86393 0.00103 0.00000 0.00483 0.00482 1.86874 A14 1.89924 0.00091 0.00000 0.00254 0.00250 1.90174 A15 2.03281 -0.00312 0.00000 -0.01594 -0.01596 2.01685 A16 1.87295 -0.00023 0.00000 0.00637 0.00634 1.87929 A17 1.88026 0.00068 0.00000 0.00188 0.00188 1.88214 A18 1.90813 0.00089 0.00000 0.00205 0.00202 1.91016 A19 1.94341 0.00031 0.00000 -0.00170 -0.00173 1.94168 A20 2.02080 -0.00153 0.00000 -0.01036 -0.01037 2.01042 A21 1.88448 0.00005 0.00000 0.00016 0.00018 1.88466 A22 1.94599 0.00041 0.00000 0.00077 0.00071 1.94670 A23 1.82439 0.00010 0.00000 0.00866 0.00865 1.83304 A24 1.82905 0.00084 0.00000 0.00501 0.00500 1.83405 A25 1.93195 -0.00077 0.00000 -0.00476 -0.00477 1.92718 A26 1.91362 -0.00087 0.00000 -0.00591 -0.00593 1.90769 A27 1.93141 -0.00023 0.00000 -0.00068 -0.00069 1.93072 A28 1.88312 0.00066 0.00000 0.00265 0.00263 1.88575 A29 1.89800 0.00067 0.00000 0.00529 0.00529 1.90329 A30 1.90487 0.00058 0.00000 0.00369 0.00369 1.90856 A31 1.88112 -0.00240 0.00000 -0.00946 -0.00946 1.87166 A32 1.74330 -0.00066 0.00000 -0.00401 -0.00401 1.73930 A33 1.95980 -0.00404 0.00000 -0.01591 -0.01591 1.94389 D1 -1.19146 0.00009 0.00000 -0.00241 -0.00240 -1.19385 D2 0.91787 0.00000 0.00000 -0.00130 -0.00130 0.91657 D3 3.08878 -0.00060 0.00000 -0.01352 -0.01351 3.07527 D4 2.99599 0.00030 0.00000 0.00097 0.00098 2.99697 D5 -1.17787 0.00020 0.00000 0.00209 0.00207 -1.17579 D6 0.99304 -0.00040 0.00000 -0.01014 -0.01014 0.98290 D7 0.89623 0.00032 0.00000 0.00139 0.00140 0.89762 D8 3.00555 0.00023 0.00000 0.00250 0.00249 3.00804 D9 -1.10672 -0.00037 0.00000 -0.00972 -0.00972 -1.11644 D10 -1.11315 0.00022 0.00000 -0.00471 -0.00469 -1.11783 D11 -3.12982 -0.00051 0.00000 -0.01593 -0.01592 3.13745 D12 0.98780 -0.00013 0.00000 -0.00887 -0.00886 0.97894 D13 1.01467 0.00023 0.00000 -0.00189 -0.00188 1.01279 D14 -1.00200 -0.00050 0.00000 -0.01311 -0.01311 -1.01511 D15 3.11562 -0.00012 0.00000 -0.00605 -0.00606 3.10957 D16 3.08493 0.00053 0.00000 0.00675 0.00674 3.09166 D17 1.06826 -0.00019 0.00000 -0.00448 -0.00450 1.06376 D18 -1.09731 0.00018 0.00000 0.00259 0.00256 -1.09475 D19 2.99407 0.00115 0.00000 0.02695 0.02697 3.02103 D20 0.97037 0.00011 0.00000 0.01678 0.01677 0.98714 D21 -1.09722 -0.00042 0.00000 0.01042 0.01041 -1.08681 D22 -0.88194 0.00011 0.00000 -0.00819 -0.00820 -0.89015 D23 1.36497 -0.00038 0.00000 -0.01789 -0.01788 1.34709 D24 -2.87518 -0.00020 0.00000 -0.01775 -0.01775 -2.89293 D25 1.21026 -0.00009 0.00000 -0.01095 -0.01095 1.19931 D26 -2.82601 -0.00057 0.00000 -0.02064 -0.02063 -2.84664 D27 -0.78297 -0.00040 0.00000 -0.02051 -0.02050 -0.80347 D28 -3.04294 0.00049 0.00000 -0.00128 -0.00130 -3.04424 D29 -0.79603 0.00000 0.00000 -0.01098 -0.01097 -0.80700 D30 1.24701 0.00018 0.00000 -0.01084 -0.01084 1.23617 D31 0.98701 -0.00005 0.00000 -0.00175 -0.00175 0.98526 D32 -1.08852 0.00016 0.00000 0.00163 0.00162 -1.08690 D33 3.09254 0.00014 0.00000 0.00130 0.00130 3.09383 D34 -3.05053 -0.00058 0.00000 -0.01268 -0.01267 -3.06320 D35 1.15713 -0.00037 0.00000 -0.00930 -0.00931 1.14782 D36 -0.94500 -0.00040 0.00000 -0.00963 -0.00963 -0.95463 D37 -1.08677 0.00017 0.00000 0.00044 0.00045 -1.08632 D38 3.12089 0.00037 0.00000 0.00382 0.00382 3.12471 D39 1.01876 0.00035 0.00000 0.00349 0.00350 1.02226 D40 1.25346 0.00039 0.00000 -0.01591 -0.01590 1.23756 D41 -0.81736 -0.00005 0.00000 -0.01845 -0.01843 -0.83580 D42 -2.86616 -0.00091 0.00000 -0.02520 -0.02521 -2.89138 D43 -2.10172 0.00068 0.00000 0.07790 0.07790 -2.02382 Item Value Threshold Converged? Maximum Force 0.021231 0.000450 NO RMS Force 0.003943 0.000300 NO Maximum Displacement 0.147388 0.001800 NO RMS Displacement 0.041285 0.001200 NO Predicted change in Energy=-1.943707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.490292 2.689101 0.359962 2 6 0 -1.149799 1.901883 0.723249 3 1 0 -0.759812 1.537611 1.672933 4 1 0 -2.137281 2.323949 0.899010 5 6 0 -1.226458 0.789217 -0.304870 6 1 0 -1.754556 1.145271 -1.193762 7 6 0 0.127508 0.256031 -0.757273 8 1 0 0.641443 1.075014 -1.263601 9 1 0 -0.030445 -0.537718 -1.487886 10 6 0 1.035387 -0.249198 0.349434 11 1 0 1.134525 0.487322 1.145870 12 6 0 0.685563 -1.611379 0.895203 13 1 0 0.668757 -2.349327 0.093508 14 1 0 -0.305745 -1.576154 1.341590 15 1 0 1.409312 -1.920474 1.647637 16 8 0 -2.035244 -0.206909 0.320603 17 8 0 -2.288600 -1.225508 -0.658445 18 1 0 -3.243476 -1.137759 -0.739234 19 8 0 2.388829 -0.395339 -0.205092 20 8 0 2.933955 0.764795 -0.439346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089330 0.000000 3 H 1.767050 1.089350 0.000000 4 H 1.771011 1.088187 1.764853 0.000000 5 C 2.143246 1.516883 2.165539 2.152749 0.000000 6 H 2.528998 2.147819 3.059639 2.432171 1.093522 7 C 2.747676 2.555834 2.887159 3.485516 1.523870 8 H 2.553832 2.799970 3.286449 3.736045 2.118939 9 H 3.746780 3.477603 3.850941 4.280790 2.142599 10 C 3.310802 3.089000 2.857809 4.121763 2.573395 11 H 2.847018 2.719876 2.229218 3.760166 2.787477 12 C 4.490351 3.967509 3.551071 4.843063 3.295278 13 H 5.176886 4.666530 4.432119 5.510189 3.687954 14 H 4.380645 3.632012 3.164095 4.331420 3.025479 15 H 5.149251 4.691903 4.082167 5.581566 4.254643 16 O 3.282575 2.322314 2.549289 2.598116 1.427452 17 O 4.426650 3.603682 3.925219 3.879073 2.304838 18 H 4.840776 3.970109 4.375471 3.986343 2.823166 19 O 4.257041 4.319831 4.144541 5.394371 3.805710 20 O 4.008406 4.395639 4.324683 5.471708 4.162658 6 7 8 9 10 6 H 0.000000 7 C 2.126837 0.000000 8 H 2.398046 1.091435 0.000000 9 H 2.427245 1.090313 1.761432 0.000000 10 C 3.479910 1.517992 2.123820 2.143592 0.000000 11 H 3.775389 2.165533 2.528648 3.056883 1.089311 12 C 4.232857 2.555254 3.446605 2.710079 1.508568 13 H 4.443166 2.793683 3.683558 2.504320 2.147198 14 H 3.991644 2.819545 3.835737 3.026561 2.131623 15 H 5.242366 3.487662 4.247102 3.717044 2.149026 16 O 2.049507 2.460412 3.364177 2.720163 3.071057 17 O 2.488446 2.835895 3.774092 2.502057 3.608031 18 H 2.763278 3.647808 4.501546 3.353221 4.503710 19 O 4.529745 2.417180 2.517089 2.742028 1.469920 20 O 4.764036 2.869855 2.455859 3.403476 2.292361 11 12 13 14 15 11 H 0.000000 12 C 2.160774 0.000000 13 H 3.061206 1.089755 0.000000 14 H 2.524008 1.087747 1.762147 0.000000 15 H 2.474825 1.088811 1.774163 1.775849 0.000000 16 O 3.348202 3.115364 3.457333 2.430723 4.069679 17 O 4.231681 3.377627 3.251825 2.838099 4.413110 18 H 5.036010 4.281711 4.179345 3.626608 5.287554 19 O 2.043886 2.364428 2.620282 3.323745 2.591929 20 O 2.414094 3.533057 3.887520 4.375778 3.727024 16 17 18 19 20 16 O 0.000000 17 O 1.435364 0.000000 18 H 1.857299 0.962296 0.000000 19 O 4.459180 4.772112 5.706080 0.000000 20 O 5.120027 5.593245 6.470726 1.303054 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 -0.473961 2.695483 0.357935 2 6 0 -1.140865 1.912459 0.716756 3 1 0 -0.759046 1.545059 1.668551 4 1 0 -2.126563 2.340980 0.886816 5 6 0 -1.218710 0.800916 -0.312488 6 1 0 -1.739056 1.160982 -1.204331 7 6 0 0.134388 0.258998 -0.757043 8 1 0 0.656801 1.074835 -1.259761 9 1 0 -0.024424 -0.533265 -1.489082 10 6 0 1.032194 -0.252889 0.354810 11 1 0 1.131416 0.482499 1.152280 12 6 0 0.670038 -1.613026 0.897625 13 1 0 0.653168 -2.350387 0.095391 14 1 0 -0.323690 -1.571466 1.338046 15 1 0 1.387163 -1.927357 1.654220 16 8 0 -2.037859 -0.190168 0.307486 17 8 0 -2.292064 -1.206500 -0.673696 18 1 0 -3.245831 -1.112357 -0.760190 19 8 0 2.387957 -0.407709 -0.191633 20 8 0 2.942185 0.748909 -0.421885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4772386 0.9942427 0.8336304 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 501.6845580028 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 = 501.6720069358 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001061 0.001513 0.001991 Ang= 0.31 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) = -497.865417574 A.U. after 16 cycles NFock= 16 Conv=0.92D-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 -0.000053575 0.000161041 0.000367193 2 6 0.000179091 0.001323324 -0.000556787 3 1 -0.000370847 0.000141939 -0.000034674 4 1 0.000116528 0.000221910 0.000250321 5 6 -0.000807401 -0.000327026 0.003183789 6 1 -0.000452363 0.000312712 -0.000128986 7 6 -0.000065672 0.000522148 -0.000776812 8 1 -0.000221121 -0.000119489 -0.000069846 9 1 0.000450357 0.000080906 -0.000039389 10 6 0.003219226 -0.002314389 -0.001478725 11 1 0.000277886 -0.000103932 -0.000058603 12 6 -0.000771406 -0.000457097 0.001080776 13 1 -0.000126275 -0.000050173 0.000060083 14 1 0.000574772 -0.000483104 0.000146301 15 1 -0.000031936 -0.000242575 0.000009246 16 8 0.000842478 -0.002374428 -0.006232035 17 8 -0.002687806 0.003068507 0.005038341 18 1 0.000390729 -0.001700870 -0.001534124 19 8 -0.000656007 0.006240423 0.000775698 20 8 0.000193344 -0.003899827 -0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.006240423 RMS 0.001748252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005996649 RMS 0.001230596 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= -1.83D-03 DEPred=-1.94D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4294D-01 Trust test= 9.40D-01 RLast= 1.48D-01 DXMaxT set to 4.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00354 0.00379 0.00495 0.00502 Eigenvalues --- 0.00569 0.01175 0.03270 0.03746 0.04073 Eigenvalues --- 0.04740 0.04836 0.05067 0.05564 0.05687 Eigenvalues --- 0.05712 0.05856 0.07664 0.08007 0.08735 Eigenvalues --- 0.12507 0.15703 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16171 0.16871 0.16891 Eigenvalues --- 0.19110 0.19733 0.22224 0.24039 0.25076 Eigenvalues --- 0.28877 0.29369 0.29980 0.31077 0.33744 Eigenvalues --- 0.33998 0.34085 0.34166 0.34195 0.34215 Eigenvalues --- 0.34251 0.34290 0.34370 0.34422 0.35421 Eigenvalues --- 0.37199 0.40829 0.52369 0.58728 RFO step: Lambda=-6.76457047D-04 EMin= 2.68128168D-03 Quartic linear search produced a step of -0.05545. Iteration 1 RMS(Cart)= 0.04010980 RMS(Int)= 0.00048913 Iteration 2 RMS(Cart)= 0.00063931 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05853 -0.00004 0.00063 -0.00275 -0.00212 2.05641 R2 2.05857 -0.00021 0.00057 -0.00298 -0.00241 2.05616 R3 2.05638 0.00002 0.00065 -0.00269 -0.00204 2.05434 R4 2.86649 0.00137 0.00129 -0.00108 0.00021 2.86671 R5 2.06646 0.00043 0.00058 -0.00126 -0.00068 2.06578 R6 2.87970 0.00292 0.00144 0.00351 0.00495 2.88464 R7 2.69749 0.00033 0.00126 -0.00450 -0.00324 2.69425 R8 2.06251 -0.00016 0.00060 -0.00296 -0.00236 2.06016 R9 2.06039 -0.00010 0.00057 -0.00266 -0.00209 2.05830 R10 2.86859 0.00243 0.00139 0.00194 0.00334 2.87193 R11 2.05850 -0.00009 0.00047 -0.00220 -0.00174 2.05676 R12 2.85078 0.00167 0.00124 -0.00002 0.00121 2.85199 R13 2.77775 -0.00095 0.00158 -0.00927 -0.00769 2.77005 R14 2.05934 -0.00001 0.00060 -0.00254 -0.00194 2.05740 R15 2.05554 -0.00048 0.00057 -0.00369 -0.00312 2.05242 R16 2.05755 0.00005 0.00066 -0.00264 -0.00198 2.05558 R17 2.71244 -0.00295 0.00261 -0.01852 -0.01590 2.69654 R18 1.81848 -0.00041 0.00124 -0.00595 -0.00471 1.81377 R19 2.46241 -0.00339 0.00190 -0.01314 -0.01124 2.45117 A1 1.89194 -0.00021 -0.00013 -0.00010 -0.00023 1.89171 A2 1.89966 -0.00037 -0.00026 -0.00042 -0.00069 1.89897 A3 1.91203 0.00052 0.00012 0.00321 0.00333 1.91535 A4 1.88995 -0.00034 -0.00024 -0.00222 -0.00246 1.88749 A5 1.94303 0.00002 0.00043 -0.00204 -0.00161 1.94142 A6 1.92636 0.00036 0.00006 0.00151 0.00157 1.92793 A7 1.91402 -0.00026 -0.00034 -0.00748 -0.00782 1.90620 A8 1.99651 -0.00022 0.00063 0.00022 0.00075 1.99726 A9 1.81679 0.00018 -0.00001 0.00746 0.00738 1.82417 A10 1.87726 -0.00016 -0.00019 -0.00521 -0.00539 1.87187 A11 1.88575 -0.00064 -0.00040 -0.00724 -0.00759 1.87815 A12 1.97071 0.00106 0.00024 0.01161 0.01181 1.98252 A13 1.86874 -0.00120 -0.00027 -0.00637 -0.00660 1.86214 A14 1.90174 -0.00070 -0.00014 0.00265 0.00246 1.90421 A15 2.01685 0.00345 0.00089 0.01286 0.01373 2.03058 A16 1.87929 0.00039 -0.00035 -0.00330 -0.00366 1.87563 A17 1.88214 -0.00095 -0.00010 -0.00574 -0.00582 1.87632 A18 1.91016 -0.00114 -0.00011 -0.00132 -0.00151 1.90865 A19 1.94168 -0.00013 0.00010 -0.00167 -0.00157 1.94011 A20 2.01042 0.00069 0.00058 0.00330 0.00386 2.01428 A21 1.88466 -0.00006 -0.00001 0.00196 0.00192 1.88659 A22 1.94670 -0.00034 -0.00004 -0.00284 -0.00287 1.94383 A23 1.83304 -0.00024 -0.00048 -0.00454 -0.00501 1.82802 A24 1.83405 0.00003 -0.00028 0.00358 0.00329 1.83734 A25 1.92718 -0.00001 0.00026 -0.00124 -0.00098 1.92620 A26 1.90769 0.00074 0.00033 0.00327 0.00360 1.91129 A27 1.93072 0.00016 0.00004 0.00047 0.00051 1.93123 A28 1.88575 -0.00030 -0.00015 -0.00056 -0.00071 1.88505 A29 1.90329 -0.00016 -0.00029 -0.00032 -0.00062 1.90268 A30 1.90856 -0.00045 -0.00020 -0.00167 -0.00187 1.90669 A31 1.87166 0.00600 0.00052 0.02037 0.02089 1.89255 A32 1.73930 0.00416 0.00022 0.02348 0.02370 1.76300 A33 1.94389 0.00477 0.00088 0.01423 0.01511 1.95900 D1 -1.19385 -0.00014 0.00013 -0.01545 -0.01533 -1.20918 D2 0.91657 -0.00069 0.00007 -0.02760 -0.02753 0.88904 D3 3.07527 0.00062 0.00075 -0.00761 -0.00685 3.06842 D4 2.99697 -0.00023 -0.00005 -0.01613 -0.01619 2.98077 D5 -1.17579 -0.00078 -0.00012 -0.02828 -0.02839 -1.20419 D6 0.98290 0.00053 0.00056 -0.00828 -0.00772 0.97519 D7 0.89762 -0.00005 -0.00008 -0.01300 -0.01309 0.88453 D8 3.00804 -0.00060 -0.00014 -0.02516 -0.02529 2.98275 D9 -1.11644 0.00071 0.00054 -0.00516 -0.00461 -1.12105 D10 -1.11783 0.00015 0.00026 -0.02778 -0.02751 -1.14535 D11 3.13745 0.00069 0.00088 -0.02186 -0.02095 3.11650 D12 0.97894 0.00024 0.00049 -0.03163 -0.03115 0.94779 D13 1.01279 -0.00045 0.00010 -0.04103 -0.04091 0.97188 D14 -1.01511 0.00009 0.00073 -0.03510 -0.03435 -1.04946 D15 3.10957 -0.00036 0.00034 -0.04488 -0.04456 3.06501 D16 3.09166 -0.00071 -0.00037 -0.04650 -0.04688 3.04478 D17 1.06376 -0.00018 0.00025 -0.04057 -0.04032 1.02344 D18 -1.09475 -0.00062 -0.00014 -0.05035 -0.05052 -1.14527 D19 3.02103 -0.00046 -0.00150 -0.01166 -0.01321 3.00783 D20 0.98714 0.00004 -0.00093 -0.00357 -0.00451 0.98264 D21 -1.08681 0.00002 -0.00058 0.00067 0.00015 -1.08666 D22 -0.89015 0.00014 0.00045 0.00664 0.00711 -0.88304 D23 1.34709 0.00014 0.00099 0.00400 0.00499 1.35208 D24 -2.89293 0.00054 0.00098 0.01186 0.01285 -2.88007 D25 1.19931 0.00012 0.00061 0.00254 0.00314 1.20245 D26 -2.84664 0.00012 0.00114 -0.00011 0.00102 -2.84562 D27 -0.80347 0.00052 0.00114 0.00775 0.00888 -0.79459 D28 -3.04424 -0.00056 0.00007 -0.00532 -0.00524 -3.04948 D29 -0.80700 -0.00056 0.00061 -0.00796 -0.00736 -0.81436 D30 1.23617 -0.00016 0.00060 -0.00010 0.00050 1.23667 D31 0.98526 0.00005 0.00010 -0.01270 -0.01260 0.97266 D32 -1.08690 -0.00004 -0.00009 -0.01328 -0.01337 -1.10027 D33 3.09383 -0.00005 -0.00007 -0.01362 -0.01368 3.08015 D34 -3.06320 0.00015 0.00070 -0.01476 -0.01406 -3.07726 D35 1.14782 0.00006 0.00052 -0.01534 -0.01483 1.13299 D36 -0.95463 0.00004 0.00053 -0.01568 -0.01514 -0.96977 D37 -1.08632 -0.00028 -0.00003 -0.01944 -0.01947 -1.10579 D38 3.12471 -0.00036 -0.00021 -0.02002 -0.02024 3.10447 D39 1.02226 -0.00038 -0.00019 -0.02035 -0.02055 1.00170 D40 1.23756 -0.00033 0.00088 -0.00551 -0.00463 1.23293 D41 -0.83580 -0.00003 0.00102 -0.00217 -0.00115 -0.83695 D42 -2.89138 0.00045 0.00140 0.00146 0.00286 -2.88851 D43 -2.02382 0.00005 -0.00432 0.03653 0.03221 -1.99161 Item Value Threshold Converged? Maximum Force 0.005997 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.139084 0.001800 NO RMS Displacement 0.040044 0.001200 NO Predicted change in Energy=-3.505126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.466962 2.658927 0.397482 2 6 0 -1.155585 1.886505 0.734166 3 1 0 -0.802927 1.505359 1.690338 4 1 0 -2.134801 2.332904 0.888013 5 6 0 -1.233288 0.781923 -0.302721 6 1 0 -1.741669 1.159844 -1.193638 7 6 0 0.121596 0.239697 -0.750429 8 1 0 0.628132 1.053106 -1.270329 9 1 0 -0.035652 -0.561384 -1.471476 10 6 0 1.049832 -0.247840 0.349729 11 1 0 1.153874 0.498249 1.135302 12 6 0 0.720314 -1.605455 0.920706 13 1 0 0.684094 -2.351107 0.128228 14 1 0 -0.256089 -1.572120 1.395182 15 1 0 1.465566 -1.904157 1.654605 16 8 0 -2.075587 -0.204767 0.288634 17 8 0 -2.352471 -1.206474 -0.689169 18 1 0 -3.296617 -1.085961 -0.812834 19 8 0 2.395116 -0.383280 -0.216468 20 8 0 2.936699 0.766460 -0.475831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088207 0.000000 3 H 1.764956 1.088074 0.000000 4 H 1.768784 1.087108 1.761375 0.000000 5 C 2.144920 1.516995 2.163528 2.153164 0.000000 6 H 2.530571 2.141952 3.052529 2.421548 1.093165 7 C 2.741674 2.558748 2.900687 3.486737 1.526487 8 H 2.561149 2.809662 3.319339 3.732307 2.115346 9 H 3.748257 3.480125 3.854504 4.283750 2.145878 10 C 3.279061 3.093070 2.881606 4.134231 2.588192 11 H 2.800004 2.724293 2.269671 3.773923 2.801236 12 C 4.457392 3.968322 3.548206 4.864506 3.318570 13 H 5.147609 4.659286 4.418569 5.519366 3.698372 14 H 4.352199 3.634298 3.139590 4.363025 3.062566 15 H 5.112412 4.699655 4.095380 5.612752 4.281350 16 O 3.286376 2.327729 2.551268 2.608167 1.425737 17 O 4.435908 3.609008 3.926472 3.880989 2.314225 18 H 4.847267 3.976529 4.381701 3.991408 2.829582 19 O 4.221783 4.320082 4.174967 5.396080 3.811883 20 O 3.991117 4.411959 4.384411 5.480321 4.173607 6 7 8 9 10 6 H 0.000000 7 C 2.124820 0.000000 8 H 2.373443 1.090187 0.000000 9 H 2.439326 1.089204 1.757170 0.000000 10 C 3.486550 1.519757 2.120114 2.143216 0.000000 11 H 3.774367 2.165278 2.524150 3.055010 1.088393 12 C 4.263647 2.560419 3.446314 2.717371 1.509210 13 H 4.467487 2.792975 3.680729 2.506032 2.146290 14 H 4.046303 2.833545 3.844296 3.047607 2.133569 15 H 5.271332 3.490924 4.242869 3.718746 2.149167 16 O 2.042252 2.470792 3.364923 2.717811 3.126313 17 O 2.495402 2.866387 3.785161 2.528991 3.684285 18 H 2.757991 3.666803 4.493168 3.367920 4.576638 19 O 4.522067 2.417046 2.509196 2.741423 1.465849 20 O 4.749434 2.877097 2.458226 3.404313 2.295784 11 12 13 14 15 11 H 0.000000 12 C 2.158610 0.000000 13 H 3.058386 1.088729 0.000000 14 H 2.518325 1.086095 1.759528 0.000000 15 H 2.477575 1.087764 1.772086 1.772468 0.000000 16 O 3.411818 3.190377 3.499764 2.530746 4.158553 17 O 4.304560 3.491832 3.346499 2.978764 4.534031 18 H 5.109973 4.405765 4.281618 3.788997 5.425503 19 O 2.035941 2.364707 2.630353 3.322596 2.584191 20 O 2.417881 3.533930 3.893371 4.377618 3.719568 16 17 18 19 20 16 O 0.000000 17 O 1.426948 0.000000 18 H 1.865650 0.959806 0.000000 19 O 4.502686 4.841558 5.765869 0.000000 20 O 5.162431 5.649186 6.511471 1.297106 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 -0.443359 2.663419 0.407098 2 6 0 -1.137321 1.894864 0.741663 3 1 0 -0.788557 1.510245 1.697872 4 1 0 -2.113971 2.347165 0.894575 5 6 0 -1.220286 0.792176 -0.296831 6 1 0 -1.724892 1.174456 -1.188035 7 6 0 0.131890 0.242096 -0.743145 8 1 0 0.644313 1.053019 -1.261154 9 1 0 -0.029221 -0.557022 -1.465515 10 6 0 1.055328 -0.252700 0.357810 11 1 0 1.162789 0.491674 1.144549 12 6 0 0.716439 -1.608992 0.926441 13 1 0 0.676813 -2.353344 0.132904 14 1 0 -0.260483 -1.570192 1.399431 15 1 0 1.458653 -1.913324 1.661104 16 8 0 -2.069661 -0.190022 0.291873 17 8 0 -2.351254 -1.188673 -0.687710 18 1 0 -3.294432 -1.062099 -0.812693 19 8 0 2.400631 -0.395784 -0.206459 20 8 0 2.949791 0.750896 -0.463425 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4838774 0.9716015 0.8233516 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 500.1435909370 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 = 500.1310903930 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000867 -0.002869 0.000043 Ang= -0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865664494 A.U. after 16 cycles NFock= 16 Conv=0.64D-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 0.000460171 0.000403028 -0.000205368 2 6 -0.000152285 -0.000249715 0.000020811 3 1 0.000231689 -0.000256439 0.000858445 4 1 -0.000612019 0.000364108 0.000184617 5 6 -0.000636771 -0.000304643 -0.000530928 6 1 -0.000094133 0.000431006 -0.001013097 7 6 -0.000352312 0.000147814 0.000336777 8 1 0.000254076 0.000608974 -0.000481620 9 1 -0.000216910 -0.000589537 -0.000519471 10 6 0.000828763 0.000026534 -0.000212233 11 1 -0.000317263 0.000660069 0.000702707 12 6 -0.000110057 0.000263824 -0.000420998 13 1 -0.000136148 -0.000648458 -0.000387215 14 1 -0.001074515 0.000096902 0.000419108 15 1 0.000405506 -0.000293237 0.000527279 16 8 0.000505346 -0.001240394 0.000466267 17 8 0.002666924 0.000279369 0.000911583 18 1 -0.002119850 0.000491204 -0.000393946 19 8 -0.000176879 -0.001342458 0.000055031 20 8 0.000646668 0.001152051 -0.000317750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666924 RMS 0.000690133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002197286 RMS 0.000546983 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.47D-04 DEPred=-3.51D-04 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 7.4493D-01 4.5454D-01 Trust test= 7.04D-01 RLast= 1.52D-01 DXMaxT set to 4.55D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00352 0.00381 0.00471 0.00507 Eigenvalues --- 0.00569 0.01179 0.03258 0.03647 0.04213 Eigenvalues --- 0.04733 0.04853 0.05240 0.05572 0.05681 Eigenvalues --- 0.05694 0.05839 0.07735 0.08035 0.08881 Eigenvalues --- 0.12609 0.15115 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16062 0.16963 0.17225 Eigenvalues --- 0.19016 0.20130 0.22523 0.24746 0.25880 Eigenvalues --- 0.29089 0.29485 0.29882 0.30404 0.33803 Eigenvalues --- 0.34026 0.34157 0.34171 0.34196 0.34215 Eigenvalues --- 0.34283 0.34290 0.34398 0.34486 0.36473 Eigenvalues --- 0.37224 0.40770 0.54034 0.59659 RFO step: Lambda=-1.44466225D-04 EMin= 2.79189454D-03 Quartic linear search produced a step of -0.21170. Iteration 1 RMS(Cart)= 0.02946444 RMS(Int)= 0.00031308 Iteration 2 RMS(Cart)= 0.00049865 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05641 0.00064 0.00045 0.00057 0.00102 2.05744 R2 2.05616 0.00092 0.00051 0.00107 0.00158 2.05774 R3 2.05434 0.00073 0.00043 0.00080 0.00124 2.05557 R4 2.86671 0.00077 -0.00005 0.00223 0.00218 2.86889 R5 2.06578 0.00102 0.00014 0.00208 0.00222 2.06800 R6 2.88464 -0.00016 -0.00105 0.00185 0.00080 2.88544 R7 2.69425 0.00011 0.00069 -0.00108 -0.00039 2.69386 R8 2.06016 0.00080 0.00050 0.00084 0.00134 2.06150 R9 2.05830 0.00081 0.00044 0.00096 0.00141 2.05970 R10 2.87193 0.00033 -0.00071 0.00245 0.00174 2.87367 R11 2.05676 0.00093 0.00037 0.00137 0.00173 2.05850 R12 2.85199 0.00077 -0.00026 0.00260 0.00234 2.85434 R13 2.77005 0.00055 0.00163 -0.00195 -0.00033 2.76973 R14 2.05740 0.00073 0.00041 0.00085 0.00127 2.05866 R15 2.05242 0.00115 0.00066 0.00126 0.00193 2.05435 R16 2.05558 0.00071 0.00042 0.00081 0.00122 2.05680 R17 2.69654 -0.00100 0.00337 -0.00876 -0.00539 2.69115 R18 1.81377 0.00220 0.00100 0.00128 0.00228 1.81605 R19 2.45117 0.00136 0.00238 -0.00303 -0.00065 2.45052 A1 1.89171 -0.00002 0.00005 -0.00035 -0.00030 1.89140 A2 1.89897 -0.00001 0.00015 -0.00032 -0.00017 1.89880 A3 1.91535 -0.00010 -0.00070 0.00092 0.00021 1.91557 A4 1.88749 -0.00013 0.00052 -0.00162 -0.00110 1.88639 A5 1.94142 0.00010 0.00034 -0.00022 0.00012 1.94154 A6 1.92793 0.00016 -0.00033 0.00152 0.00119 1.92912 A7 1.90620 -0.00006 0.00165 -0.00038 0.00128 1.90748 A8 1.99726 0.00064 -0.00016 0.00083 0.00069 1.99795 A9 1.82417 -0.00005 -0.00156 0.00070 -0.00085 1.82332 A10 1.87187 -0.00013 0.00114 -0.00173 -0.00058 1.87129 A11 1.87815 0.00064 0.00161 0.00310 0.00470 1.88285 A12 1.98252 -0.00100 -0.00250 -0.00225 -0.00474 1.97778 A13 1.86214 0.00056 0.00140 0.00209 0.00348 1.86562 A14 1.90421 0.00020 -0.00052 -0.00239 -0.00292 1.90129 A15 2.03058 -0.00148 -0.00291 0.00030 -0.00261 2.02797 A16 1.87563 -0.00022 0.00078 -0.00055 0.00024 1.87586 A17 1.87632 0.00062 0.00123 0.00328 0.00451 1.88083 A18 1.90865 0.00040 0.00032 -0.00256 -0.00224 1.90641 A19 1.94011 0.00020 0.00033 -0.00203 -0.00172 1.93839 A20 2.01428 -0.00110 -0.00082 -0.00384 -0.00467 2.00962 A21 1.88659 0.00044 -0.00041 0.00387 0.00347 1.89006 A22 1.94383 0.00022 0.00061 -0.00286 -0.00227 1.94156 A23 1.82802 -0.00002 0.00106 0.00214 0.00321 1.83123 A24 1.83734 0.00039 -0.00070 0.00402 0.00334 1.84068 A25 1.92620 0.00032 0.00021 0.00130 0.00150 1.92770 A26 1.91129 -0.00023 -0.00076 0.00015 -0.00061 1.91068 A27 1.93123 0.00018 -0.00011 0.00129 0.00118 1.93241 A28 1.88505 -0.00011 0.00015 -0.00125 -0.00110 1.88394 A29 1.90268 -0.00017 0.00013 -0.00045 -0.00032 1.90236 A30 1.90669 -0.00001 0.00040 -0.00112 -0.00072 1.90596 A31 1.89255 -0.00093 -0.00442 0.00625 0.00183 1.89438 A32 1.76300 -0.00015 -0.00502 0.00956 0.00454 1.76754 A33 1.95900 0.00026 -0.00320 0.00743 0.00423 1.96323 D1 -1.20918 0.00011 0.00325 -0.00869 -0.00544 -1.21463 D2 0.88904 0.00034 0.00583 -0.01063 -0.00480 0.88424 D3 3.06842 -0.00057 0.00145 -0.01244 -0.01099 3.05743 D4 2.98077 0.00014 0.00343 -0.00871 -0.00528 2.97549 D5 -1.20419 0.00036 0.00601 -0.01065 -0.00464 -1.20883 D6 0.97519 -0.00054 0.00163 -0.01246 -0.01083 0.96436 D7 0.88453 0.00013 0.00277 -0.00754 -0.00477 0.87976 D8 2.98275 0.00035 0.00535 -0.00948 -0.00413 2.97863 D9 -1.12105 -0.00055 0.00098 -0.01129 -0.01032 -1.13137 D10 -1.14535 -0.00017 0.00582 0.00893 0.01475 -1.13059 D11 3.11650 -0.00030 0.00443 0.00966 0.01410 3.13060 D12 0.94779 0.00011 0.00660 0.01488 0.02148 0.96927 D13 0.97188 0.00008 0.00866 0.00774 0.01640 0.98827 D14 -1.04946 -0.00006 0.00727 0.00847 0.01574 -1.03372 D15 3.06501 0.00036 0.00943 0.01369 0.02312 3.08813 D16 3.04478 0.00019 0.00992 0.00910 0.01903 3.06381 D17 1.02344 0.00005 0.00854 0.00983 0.01837 1.04182 D18 -1.14527 0.00047 0.01070 0.01506 0.02576 -1.11952 D19 3.00783 0.00018 0.00280 0.00821 0.01102 3.01884 D20 0.98264 -0.00001 0.00095 0.00693 0.00788 0.99052 D21 -1.08666 0.00032 -0.00003 0.00835 0.00832 -1.07834 D22 -0.88304 -0.00015 -0.00150 -0.03242 -0.03393 -0.91697 D23 1.35208 -0.00061 -0.00106 -0.04159 -0.04264 1.30944 D24 -2.88007 -0.00048 -0.00272 -0.03613 -0.03885 -2.91892 D25 1.20245 0.00008 -0.00066 -0.02709 -0.02775 1.17470 D26 -2.84562 -0.00038 -0.00022 -0.03625 -0.03646 -2.88208 D27 -0.79459 -0.00025 -0.00188 -0.03079 -0.03267 -0.82726 D28 -3.04948 0.00037 0.00111 -0.02728 -0.02618 -3.07565 D29 -0.81436 -0.00010 0.00156 -0.03645 -0.03489 -0.84925 D30 1.23667 0.00004 -0.00011 -0.03098 -0.03110 1.20558 D31 0.97266 0.00017 0.00267 -0.00003 0.00263 0.97529 D32 -1.10027 0.00024 0.00283 0.00063 0.00346 -1.09682 D33 3.08015 0.00029 0.00290 0.00111 0.00400 3.08415 D34 -3.07726 -0.00031 0.00298 -0.00880 -0.00582 -3.08308 D35 1.13299 -0.00023 0.00314 -0.00814 -0.00500 1.12800 D36 -0.96977 -0.00019 0.00321 -0.00766 -0.00445 -0.97422 D37 -1.10579 -0.00002 0.00412 -0.00544 -0.00132 -1.10711 D38 3.10447 0.00005 0.00428 -0.00478 -0.00050 3.10397 D39 1.00170 0.00010 0.00435 -0.00430 0.00005 1.00175 D40 1.23293 0.00041 0.00098 -0.00098 0.00000 1.23293 D41 -0.83695 -0.00002 0.00024 -0.00159 -0.00134 -0.83829 D42 -2.88851 -0.00042 -0.00061 -0.00109 -0.00169 -2.89021 D43 -1.99161 0.00041 -0.00682 0.07114 0.06432 -1.92729 Item Value Threshold Converged? Maximum Force 0.002197 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.099272 0.001800 NO RMS Displacement 0.029615 0.001200 NO Predicted change in Energy=-9.042563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.486950 2.666665 0.403899 2 6 0 -1.166177 1.885541 0.741343 3 1 0 -0.806720 1.507596 1.697205 4 1 0 -2.150389 2.321062 0.899054 5 6 0 -1.233298 0.780131 -0.297089 6 1 0 -1.753174 1.150305 -1.186065 7 6 0 0.126872 0.257729 -0.753700 8 1 0 0.628091 1.081762 -1.263412 9 1 0 -0.026337 -0.535224 -1.485642 10 6 0 1.055301 -0.243914 0.341216 11 1 0 1.176425 0.503299 1.124541 12 6 0 0.694627 -1.591180 0.921088 13 1 0 0.634706 -2.341013 0.133085 14 1 0 -0.279239 -1.530497 1.400377 15 1 0 1.435327 -1.905761 1.653921 16 8 0 -2.050605 -0.222366 0.302200 17 8 0 -2.307559 -1.235193 -0.665376 18 1 0 -3.244084 -1.100763 -0.833871 19 8 0 2.394093 -0.410724 -0.231514 20 8 0 2.962665 0.722977 -0.501769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088749 0.000000 3 H 1.765880 1.088909 0.000000 4 H 1.769646 1.087761 1.761879 0.000000 5 C 2.146493 1.518149 2.165267 2.155524 0.000000 6 H 2.535874 2.144770 3.055598 2.424082 1.094339 7 C 2.742223 2.560645 2.905287 3.489249 1.526911 8 H 2.556396 2.807936 3.317419 3.732570 2.118851 9 H 3.746282 3.481207 3.861687 4.284477 2.144661 10 C 3.294532 3.103167 2.893720 4.143276 2.587235 11 H 2.822462 2.746856 2.295521 3.797736 2.811482 12 C 4.448917 3.947466 3.529705 4.837380 3.289979 13 H 5.138900 4.634319 4.397269 5.484378 3.662789 14 H 4.318829 3.590306 3.097798 4.311269 3.021691 15 H 5.115153 4.687706 4.084073 5.594034 4.259344 16 O 3.286618 2.327730 2.546774 2.614425 1.425531 17 O 4.436493 3.608406 3.918826 3.888328 2.313267 18 H 4.829842 3.964468 4.376143 3.988494 2.805202 19 O 4.263154 4.346816 4.200609 5.421546 3.818429 20 O 4.061774 4.465896 4.433890 5.537103 4.201341 6 7 8 9 10 6 H 0.000000 7 C 2.125606 0.000000 8 H 2.383507 1.090898 0.000000 9 H 2.431608 1.089948 1.758495 0.000000 10 C 3.487688 1.520680 2.124796 2.142945 0.000000 11 H 3.786828 2.165561 2.517461 3.055851 1.089310 12 C 4.236456 2.558461 3.452693 2.725286 1.510451 13 H 4.430736 2.792443 3.696706 2.513589 2.148963 14 H 4.006103 2.828909 3.839651 3.063273 2.134974 15 H 5.250866 3.491329 4.252970 3.724472 2.151592 16 O 2.046368 2.467148 3.365606 2.718809 3.106226 17 O 2.503809 2.857109 3.787344 2.523246 3.647559 18 H 2.722896 3.635282 4.465609 3.331447 4.538693 19 O 4.532968 2.420702 2.532013 2.728886 1.465677 20 O 4.784350 2.884727 2.481746 3.388984 2.298596 11 12 13 14 15 11 H 0.000000 12 C 2.158788 0.000000 13 H 3.060483 1.089398 0.000000 14 H 2.516221 1.087114 1.760188 0.000000 15 H 2.480090 1.088412 1.772958 1.773371 0.000000 16 O 3.408307 3.129373 3.424640 2.460679 4.100329 17 O 4.285359 3.414193 3.243038 2.910090 4.453986 18 H 5.094045 4.339797 4.185479 3.737224 5.360412 19 O 2.038882 2.368576 2.637117 3.326209 2.590218 20 O 2.425655 3.538904 3.900060 4.382494 3.726932 16 17 18 19 20 16 O 0.000000 17 O 1.424095 0.000000 18 H 1.867252 0.961011 0.000000 19 O 4.480588 4.793069 5.712095 0.000000 20 O 5.164583 5.624630 6.477659 1.296762 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 -0.486429 2.679540 0.399925 2 6 0 -1.171492 1.900391 0.730060 3 1 0 -0.825022 1.523441 1.691096 4 1 0 -2.156746 2.338176 0.874434 5 6 0 -1.227616 0.793256 -0.307186 6 1 0 -1.735360 1.162879 -1.203374 7 6 0 0.137199 0.267298 -0.745486 8 1 0 0.646554 1.089404 -1.250221 9 1 0 -0.008278 -0.526657 -1.477919 10 6 0 1.050568 -0.234246 0.362069 11 1 0 1.163215 0.514127 1.145551 12 6 0 0.679788 -1.579740 0.939676 13 1 0 0.628393 -2.330864 0.152301 14 1 0 -0.299985 -1.516236 1.406397 15 1 0 1.410441 -1.894495 1.682452 16 8 0 -2.054538 -0.206515 0.283403 17 8 0 -2.301195 -1.220559 -0.685578 18 1 0 -3.235220 -1.084547 -0.866241 19 8 0 2.396212 -0.404779 -0.193244 20 8 0 2.970491 0.727288 -0.458231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4832958 0.9768338 0.8274012 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 500.7249830208 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 = 500.7124079323 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003614 0.003645 -0.001552 Ang= 0.61 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) = -497.865733901 A.U. after 15 cycles NFock= 15 Conv=0.54D-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 0.000157866 0.000174115 -0.000128431 2 6 -0.000033790 -0.000244821 0.000020282 3 1 0.000209475 -0.000227944 0.000297840 4 1 -0.000267912 0.000133016 0.000059388 5 6 0.000382151 0.000076199 -0.000186876 6 1 -0.000070719 0.000176115 -0.000314655 7 6 0.000246111 0.000019038 -0.000169164 8 1 0.000167975 0.000219413 -0.000204982 9 1 0.000011736 -0.000254055 -0.000202037 10 6 -0.000114610 0.000479021 0.000408176 11 1 -0.000070383 0.000452433 0.000275390 12 6 0.000332137 -0.000080513 -0.000129371 13 1 -0.000113777 -0.000241663 -0.000131779 14 1 -0.000099526 0.000046649 0.000076859 15 1 0.000310094 -0.000077132 0.000140369 16 8 -0.000603923 0.000046211 0.000458400 17 8 0.001185442 -0.000416737 -0.000028918 18 1 -0.001140558 0.000275318 -0.000136966 19 8 -0.000718035 -0.002180618 0.000073187 20 8 0.000230245 0.001625955 -0.000176714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180618 RMS 0.000477125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001561356 RMS 0.000323382 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.94D-05 DEPred=-9.04D-05 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 7.6445D-01 4.1451D-01 Trust test= 7.68D-01 RLast= 1.38D-01 DXMaxT set to 4.55D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00251 0.00380 0.00419 0.00448 0.00535 Eigenvalues --- 0.00571 0.01180 0.03362 0.03959 0.04245 Eigenvalues --- 0.04728 0.04877 0.05164 0.05570 0.05664 Eigenvalues --- 0.05681 0.05838 0.07712 0.07998 0.08863 Eigenvalues --- 0.12591 0.15342 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16021 0.16209 0.16947 0.17425 Eigenvalues --- 0.19771 0.20996 0.23021 0.25375 0.27434 Eigenvalues --- 0.28984 0.29147 0.29696 0.30248 0.33781 Eigenvalues --- 0.34021 0.34167 0.34193 0.34203 0.34220 Eigenvalues --- 0.34288 0.34317 0.34398 0.34752 0.35581 Eigenvalues --- 0.37056 0.40642 0.52856 0.60654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.81243392D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79324 0.20676 Iteration 1 RMS(Cart)= 0.02463782 RMS(Int)= 0.00015106 Iteration 2 RMS(Cart)= 0.00022590 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05744 0.00026 -0.00021 0.00101 0.00080 2.05824 R2 2.05774 0.00041 -0.00033 0.00157 0.00125 2.05899 R3 2.05557 0.00031 -0.00026 0.00120 0.00094 2.05651 R4 2.86889 0.00005 -0.00045 0.00108 0.00063 2.86952 R5 2.06800 0.00035 -0.00046 0.00173 0.00127 2.06928 R6 2.88544 0.00017 -0.00017 0.00072 0.00055 2.88600 R7 2.69386 0.00051 0.00008 0.00074 0.00082 2.69469 R8 2.06150 0.00034 -0.00028 0.00132 0.00105 2.06255 R9 2.05970 0.00032 -0.00029 0.00131 0.00102 2.06072 R10 2.87367 0.00023 -0.00036 0.00128 0.00092 2.87459 R11 2.05850 0.00050 -0.00036 0.00183 0.00147 2.05997 R12 2.85434 0.00019 -0.00048 0.00147 0.00099 2.85533 R13 2.76973 -0.00034 0.00007 -0.00084 -0.00077 2.76896 R14 2.05866 0.00027 -0.00026 0.00113 0.00087 2.05954 R15 2.05435 0.00012 -0.00040 0.00114 0.00074 2.05509 R16 2.05680 0.00033 -0.00025 0.00124 0.00099 2.05779 R17 2.69115 0.00021 0.00111 -0.00197 -0.00085 2.69030 R18 1.81605 0.00117 -0.00047 0.00264 0.00217 1.81821 R19 2.45052 0.00156 0.00013 0.00157 0.00170 2.45223 A1 1.89140 0.00007 0.00006 -0.00008 -0.00002 1.89139 A2 1.89880 0.00001 0.00004 0.00008 0.00011 1.89891 A3 1.91557 -0.00005 -0.00004 -0.00024 -0.00029 1.91528 A4 1.88639 0.00006 0.00023 -0.00005 0.00018 1.88656 A5 1.94154 -0.00016 -0.00003 -0.00070 -0.00073 1.94081 A6 1.92912 0.00008 -0.00025 0.00099 0.00075 1.92986 A7 1.90748 0.00026 -0.00026 0.00168 0.00142 1.90889 A8 1.99795 -0.00036 -0.00014 -0.00124 -0.00138 1.99657 A9 1.82332 -0.00024 0.00018 -0.00175 -0.00158 1.82174 A10 1.87129 -0.00004 0.00012 -0.00016 -0.00004 1.87125 A11 1.88285 -0.00010 -0.00097 0.00206 0.00109 1.88394 A12 1.97778 0.00050 0.00098 -0.00030 0.00068 1.97846 A13 1.86562 0.00000 -0.00072 0.00044 -0.00028 1.86534 A14 1.90129 0.00008 0.00060 0.00034 0.00095 1.90224 A15 2.02797 -0.00005 0.00054 -0.00138 -0.00084 2.02712 A16 1.87586 -0.00002 -0.00005 -0.00014 -0.00019 1.87567 A17 1.88083 -0.00011 -0.00093 0.00013 -0.00080 1.88003 A18 1.90641 0.00010 0.00046 0.00066 0.00113 1.90754 A19 1.93839 -0.00025 0.00036 -0.00094 -0.00058 1.93781 A20 2.00962 0.00078 0.00096 0.00056 0.00152 2.01114 A21 1.89006 -0.00048 -0.00072 -0.00163 -0.00235 1.88771 A22 1.94156 -0.00011 0.00047 0.00044 0.00092 1.94247 A23 1.83123 0.00028 -0.00066 0.00217 0.00150 1.83273 A24 1.84068 -0.00027 -0.00069 -0.00047 -0.00116 1.83951 A25 1.92770 0.00018 -0.00031 0.00152 0.00121 1.92891 A26 1.91068 -0.00005 0.00013 -0.00056 -0.00043 1.91025 A27 1.93241 -0.00013 -0.00024 -0.00007 -0.00031 1.93210 A28 1.88394 -0.00005 0.00023 -0.00064 -0.00041 1.88353 A29 1.90236 -0.00002 0.00007 -0.00021 -0.00014 1.90222 A30 1.90596 0.00007 0.00015 -0.00008 0.00007 1.90604 A31 1.89438 -0.00010 -0.00038 0.00036 -0.00001 1.89437 A32 1.76754 -0.00023 -0.00094 0.00084 -0.00010 1.76744 A33 1.96323 -0.00134 -0.00087 -0.00203 -0.00291 1.96032 D1 -1.21463 -0.00001 0.00113 0.00029 0.00141 -1.21321 D2 0.88424 -0.00012 0.00099 0.00048 0.00147 0.88571 D3 3.05743 0.00012 0.00227 -0.00195 0.00032 3.05775 D4 2.97549 0.00004 0.00109 0.00099 0.00209 2.97758 D5 -1.20883 -0.00007 0.00096 0.00119 0.00215 -1.20668 D6 0.96436 0.00017 0.00224 -0.00124 0.00100 0.96535 D7 0.87976 0.00001 0.00099 0.00086 0.00184 0.88160 D8 2.97863 -0.00010 0.00085 0.00105 0.00190 2.98053 D9 -1.13137 0.00014 0.00213 -0.00138 0.00075 -1.13062 D10 -1.13059 -0.00014 -0.00305 -0.02512 -0.02817 -1.15877 D11 3.13060 -0.00016 -0.00291 -0.02537 -0.02828 3.10232 D12 0.96927 -0.00032 -0.00444 -0.02551 -0.02995 0.93932 D13 0.98827 -0.00008 -0.00339 -0.02390 -0.02729 0.96099 D14 -1.03372 -0.00009 -0.00325 -0.02414 -0.02739 -1.06111 D15 3.08813 -0.00026 -0.00478 -0.02428 -0.02906 3.05907 D16 3.06381 0.00006 -0.00393 -0.02162 -0.02555 3.03826 D17 1.04182 0.00005 -0.00380 -0.02186 -0.02566 1.01616 D18 -1.11952 -0.00011 -0.00533 -0.02201 -0.02733 -1.14685 D19 3.01884 0.00013 -0.00228 0.00506 0.00279 3.02163 D20 0.99052 0.00000 -0.00163 0.00308 0.00145 0.99197 D21 -1.07834 -0.00018 -0.00172 0.00208 0.00036 -1.07798 D22 -0.91697 0.00000 0.00702 -0.00985 -0.00284 -0.91981 D23 1.30944 0.00028 0.00882 -0.00961 -0.00079 1.30865 D24 -2.91892 0.00008 0.00803 -0.01101 -0.00298 -2.92190 D25 1.17470 -0.00012 0.00574 -0.01009 -0.00435 1.17035 D26 -2.88208 0.00016 0.00754 -0.00984 -0.00230 -2.88438 D27 -0.82726 -0.00004 0.00675 -0.01124 -0.00449 -0.83174 D28 -3.07565 -0.00016 0.00541 -0.00983 -0.00441 -3.08007 D29 -0.84925 0.00013 0.00721 -0.00958 -0.00237 -0.85161 D30 1.20558 -0.00008 0.00643 -0.01098 -0.00455 1.20103 D31 0.97529 -0.00023 -0.00054 -0.00787 -0.00842 0.96687 D32 -1.09682 -0.00024 -0.00071 -0.00766 -0.00838 -1.10519 D33 3.08415 -0.00022 -0.00083 -0.00717 -0.00800 3.07616 D34 -3.08308 -0.00001 0.00120 -0.00832 -0.00712 -3.09020 D35 1.12800 -0.00002 0.00103 -0.00811 -0.00708 1.12092 D36 -0.97422 0.00000 0.00092 -0.00762 -0.00670 -0.98092 D37 -1.10711 0.00011 0.00027 -0.00583 -0.00556 -1.11267 D38 3.10397 0.00010 0.00010 -0.00562 -0.00552 3.09845 D39 1.00175 0.00012 -0.00001 -0.00513 -0.00514 0.99662 D40 1.23293 -0.00032 0.00000 -0.00448 -0.00448 1.22845 D41 -0.83829 0.00006 0.00028 -0.00373 -0.00345 -0.84174 D42 -2.89021 0.00018 0.00035 -0.00500 -0.00464 -2.89485 D43 -1.92729 0.00004 -0.01330 0.03708 0.02378 -1.90351 Item Value Threshold Converged? Maximum Force 0.001561 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.092827 0.001800 NO RMS Displacement 0.024639 0.001200 NO Predicted change in Energy=-2.783719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.476725 2.647039 0.430180 2 6 0 -1.163197 1.866209 0.754765 3 1 0 -0.808690 1.471148 1.706297 4 1 0 -2.144806 2.307290 0.916626 5 6 0 -1.235388 0.776006 -0.299766 6 1 0 -1.748520 1.162047 -1.186741 7 6 0 0.123409 0.249683 -0.756941 8 1 0 0.621581 1.069114 -1.278118 9 1 0 -0.031486 -0.551930 -1.479839 10 6 0 1.057610 -0.236831 0.340569 11 1 0 1.183119 0.522547 1.112504 12 6 0 0.702380 -1.576834 0.941607 13 1 0 0.630954 -2.337332 0.164216 14 1 0 -0.265564 -1.508323 1.432589 15 1 0 1.452293 -1.883304 1.669263 16 8 0 -2.062946 -0.227558 0.284518 17 8 0 -2.322611 -1.227124 -0.695383 18 1 0 -3.252999 -1.069246 -0.882993 19 8 0 2.391609 -0.412096 -0.239729 20 8 0 2.953548 0.719928 -0.534131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089172 0.000000 3 H 1.766747 1.089570 0.000000 4 H 1.770468 1.088259 1.762930 0.000000 5 C 2.146894 1.518483 2.165545 2.156730 0.000000 6 H 2.537143 2.146600 3.057530 2.427504 1.095014 7 C 2.741666 2.560033 2.903158 3.489896 1.527205 8 H 2.571848 2.820179 3.333773 3.742042 2.119297 9 H 3.752308 3.481612 3.853356 4.287693 2.146012 10 C 3.267862 3.086474 2.874975 4.130359 2.587220 11 H 2.781027 2.727380 2.284674 3.781370 2.812103 12 C 4.415082 3.920438 3.486872 4.815964 3.291171 13 H 5.112890 4.608414 4.353746 5.462918 3.659424 14 H 4.279772 3.557058 3.040913 4.284469 3.026512 15 H 5.077445 4.662182 4.045462 5.573748 4.262937 16 O 3.286430 2.326916 2.545627 2.613755 1.425967 17 O 4.436590 3.607753 3.916720 3.888737 2.313244 18 H 4.821089 3.958083 4.374091 3.983430 2.795687 19 O 4.246696 4.337781 4.192319 5.413990 3.817106 20 O 4.050978 4.463497 4.442779 5.533320 4.195862 6 7 8 9 10 6 H 0.000000 7 C 2.126324 0.000000 8 H 2.373682 1.091452 0.000000 9 H 2.443733 1.090485 1.759253 0.000000 10 C 3.487678 1.521169 2.125032 2.144598 0.000000 11 H 3.780210 2.166164 2.515777 3.057779 1.090088 12 C 4.247145 2.560554 3.454670 2.729906 1.510975 13 H 4.442142 2.792629 3.699228 2.515830 2.150637 14 H 4.023795 2.834772 3.844235 3.074365 2.135414 15 H 5.260810 3.493140 4.253693 3.727063 2.152226 16 O 2.048039 2.468308 3.365988 2.710167 3.121074 17 O 2.505823 2.857930 3.778962 2.514063 3.671481 18 H 2.708208 3.627064 4.443094 3.316925 4.557562 19 O 4.529396 2.418717 2.530856 2.725585 1.465270 20 O 4.767684 2.877579 2.472553 3.379706 2.296751 11 12 13 14 15 11 H 0.000000 12 C 2.160490 0.000000 13 H 3.063176 1.089860 0.000000 14 H 2.515069 1.087507 1.760617 0.000000 15 H 2.484060 1.088934 1.773670 1.774164 0.000000 16 O 3.432952 3.146322 3.423845 2.487772 4.125036 17 O 4.315083 3.457253 3.270323 2.973009 4.502446 18 H 5.118101 4.385411 4.217793 3.805191 5.414469 19 O 2.040231 2.367629 2.640002 3.325497 2.586700 20 O 2.425858 3.538457 3.902432 4.381298 3.726329 16 17 18 19 20 16 O 0.000000 17 O 1.423645 0.000000 18 H 1.867551 0.962156 0.000000 19 O 4.489093 4.805805 5.719024 0.000000 20 O 5.170409 5.626266 6.468700 1.297662 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 -0.470117 2.662324 0.427105 2 6 0 -1.162619 1.884954 0.747155 3 1 0 -0.820164 1.492890 1.704324 4 1 0 -2.144653 2.329671 0.895963 5 6 0 -1.226144 0.790485 -0.303509 6 1 0 -1.727975 1.174281 -1.197892 7 6 0 0.136149 0.258132 -0.742954 8 1 0 0.642717 1.073831 -1.261887 9 1 0 -0.012965 -0.546088 -1.464171 10 6 0 1.056318 -0.226504 0.367169 11 1 0 1.175360 0.535778 1.137264 12 6 0 0.690181 -1.562857 0.969787 13 1 0 0.625276 -2.326445 0.194858 14 1 0 -0.283069 -1.489342 1.449424 15 1 0 1.430832 -1.868475 1.707223 16 8 0 -2.063357 -0.208084 0.275557 17 8 0 -2.314915 -1.211035 -0.703000 18 1 0 -3.242623 -1.051161 -0.901855 19 8 0 2.396287 -0.408254 -0.197158 20 8 0 2.964995 0.720809 -0.489930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4868000 0.9707418 0.8291612 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 500.5291056937 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 = 500.5165194297 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000891 -0.001067 0.000482 Ang= 0.17 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) = -497.865761704 A.U. after 15 cycles NFock= 15 Conv=0.51D-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 0.000001856 0.000040685 -0.000014994 2 6 -0.000099575 0.000022828 -0.000005879 3 1 -0.000028067 -0.000061849 -0.000076629 4 1 0.000037277 -0.000015745 -0.000026800 5 6 0.000416591 0.000157222 0.000033173 6 1 -0.000026095 -0.000004936 0.000100147 7 6 0.000048552 0.000089348 -0.000038959 8 1 0.000047246 -0.000059102 0.000051838 9 1 -0.000000155 0.000046157 0.000065212 10 6 -0.000130982 0.000091904 0.000087152 11 1 0.000034946 -0.000054539 -0.000106846 12 6 0.000042246 0.000074741 -0.000066428 13 1 -0.000064866 0.000061639 0.000043006 14 1 -0.000020669 -0.000011337 -0.000001527 15 1 0.000024199 0.000054052 -0.000040255 16 8 -0.000112319 0.000053863 0.000205893 17 8 -0.000050293 -0.000294799 -0.000191074 18 1 -0.000113932 -0.000042252 -0.000004463 19 8 -0.000331935 -0.000996983 0.000115960 20 8 0.000325977 0.000849104 -0.000128527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996983 RMS 0.000204046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912542 RMS 0.000129408 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.78D-05 DEPred=-2.78D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 7.6445D-01 2.7075D-01 Trust test= 9.99D-01 RLast= 9.02D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00380 0.00429 0.00511 0.00542 Eigenvalues --- 0.00612 0.01183 0.03426 0.03964 0.04256 Eigenvalues --- 0.04755 0.04886 0.05167 0.05578 0.05662 Eigenvalues --- 0.05680 0.05838 0.07769 0.08034 0.08863 Eigenvalues --- 0.12582 0.15338 0.15976 0.16000 0.16000 Eigenvalues --- 0.16001 0.16119 0.16180 0.16945 0.17426 Eigenvalues --- 0.19684 0.21344 0.22954 0.25492 0.26483 Eigenvalues --- 0.29083 0.29645 0.30085 0.31328 0.33790 Eigenvalues --- 0.34025 0.34113 0.34172 0.34207 0.34228 Eigenvalues --- 0.34288 0.34303 0.34445 0.35029 0.36855 Eigenvalues --- 0.37496 0.40936 0.52195 0.58920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.97043132D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03209 -0.00817 -0.02392 Iteration 1 RMS(Cart)= 0.01328372 RMS(Int)= 0.00005494 Iteration 2 RMS(Cart)= 0.00007588 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05824 0.00003 0.00005 0.00027 0.00032 2.05856 R2 2.05899 -0.00005 0.00008 0.00012 0.00020 2.05919 R3 2.05651 -0.00004 0.00006 0.00008 0.00014 2.05665 R4 2.86952 -0.00010 0.00007 -0.00019 -0.00012 2.86940 R5 2.06928 -0.00007 0.00009 0.00010 0.00020 2.06947 R6 2.88600 -0.00007 0.00004 -0.00007 -0.00004 2.88596 R7 2.69469 0.00037 0.00002 0.00105 0.00106 2.69575 R8 2.06255 -0.00005 0.00007 0.00009 0.00016 2.06270 R9 2.06072 -0.00008 0.00007 0.00000 0.00007 2.06079 R10 2.87459 -0.00017 0.00007 -0.00032 -0.00025 2.87434 R11 2.05997 -0.00011 0.00009 0.00003 0.00012 2.06008 R12 2.85533 -0.00018 0.00009 -0.00035 -0.00026 2.85507 R13 2.76896 0.00002 -0.00003 -0.00023 -0.00026 2.76870 R14 2.05954 -0.00007 0.00006 -0.00001 0.00005 2.05959 R15 2.05509 0.00002 0.00007 0.00021 0.00028 2.05537 R16 2.05779 -0.00002 0.00006 0.00014 0.00021 2.05799 R17 2.69030 0.00040 -0.00016 0.00061 0.00045 2.69075 R18 1.81821 0.00010 0.00012 0.00067 0.00079 1.81900 R19 2.45223 0.00091 0.00004 0.00172 0.00175 2.45398 A1 1.89139 0.00005 -0.00001 0.00040 0.00040 1.89178 A2 1.89891 -0.00001 0.00000 0.00002 0.00001 1.89893 A3 1.91528 0.00004 0.00000 0.00028 0.00027 1.91555 A4 1.88656 0.00005 -0.00002 0.00019 0.00017 1.88673 A5 1.94081 -0.00012 -0.00002 -0.00097 -0.00099 1.93982 A6 1.92986 -0.00001 0.00005 0.00011 0.00016 1.93003 A7 1.90889 -0.00006 0.00008 -0.00030 -0.00023 1.90867 A8 1.99657 0.00011 -0.00003 0.00042 0.00039 1.99696 A9 1.82174 -0.00004 -0.00007 -0.00043 -0.00050 1.82124 A10 1.87125 0.00001 -0.00002 0.00024 0.00022 1.87147 A11 1.88394 -0.00001 0.00015 -0.00028 -0.00013 1.88381 A12 1.97846 -0.00001 -0.00009 0.00028 0.00019 1.97866 A13 1.86534 0.00011 0.00007 0.00147 0.00155 1.86689 A14 1.90224 -0.00006 -0.00004 -0.00079 -0.00083 1.90141 A15 2.02712 -0.00002 -0.00009 -0.00028 -0.00037 2.02675 A16 1.87567 0.00001 0.00000 0.00016 0.00016 1.87584 A17 1.88003 -0.00006 0.00008 -0.00014 -0.00006 1.87997 A18 1.90754 0.00002 -0.00002 -0.00033 -0.00035 1.90719 A19 1.93781 0.00004 -0.00006 0.00024 0.00018 1.93798 A20 2.01114 -0.00004 -0.00006 0.00006 0.00000 2.01114 A21 1.88771 0.00000 0.00001 -0.00055 -0.00054 1.88717 A22 1.94247 0.00000 -0.00003 0.00015 0.00013 1.94260 A23 1.83273 -0.00001 0.00012 0.00034 0.00046 1.83320 A24 1.83951 0.00001 0.00004 -0.00027 -0.00023 1.83929 A25 1.92891 0.00001 0.00007 0.00036 0.00044 1.92935 A26 1.91025 0.00002 -0.00003 0.00002 -0.00001 1.91024 A27 1.93210 -0.00009 0.00002 -0.00056 -0.00055 1.93156 A28 1.88353 -0.00003 -0.00004 -0.00040 -0.00044 1.88309 A29 1.90222 0.00005 -0.00001 0.00034 0.00032 1.90254 A30 1.90604 0.00004 -0.00001 0.00025 0.00024 1.90627 A31 1.89437 0.00035 0.00004 0.00160 0.00164 1.89601 A32 1.76744 0.00006 0.00011 0.00065 0.00076 1.76819 A33 1.96032 -0.00027 0.00001 -0.00154 -0.00154 1.95878 D1 -1.21321 -0.00003 -0.00008 -0.00077 -0.00085 -1.21407 D2 0.88571 0.00001 -0.00007 -0.00040 -0.00047 0.88524 D3 3.05775 0.00003 -0.00025 -0.00009 -0.00035 3.05740 D4 2.97758 -0.00004 -0.00006 -0.00083 -0.00089 2.97669 D5 -1.20668 -0.00001 -0.00004 -0.00046 -0.00051 -1.20719 D6 0.96535 0.00001 -0.00023 -0.00016 -0.00038 0.96497 D7 0.88160 -0.00002 -0.00005 -0.00051 -0.00056 0.88104 D8 2.98053 0.00001 -0.00004 -0.00014 -0.00017 2.98035 D9 -1.13062 0.00003 -0.00022 0.00017 -0.00005 -1.13067 D10 -1.15877 0.00002 -0.00055 -0.00709 -0.00764 -1.16640 D11 3.10232 -0.00002 -0.00057 -0.00766 -0.00823 3.09409 D12 0.93932 0.00002 -0.00045 -0.00636 -0.00680 0.93251 D13 0.96099 0.00001 -0.00048 -0.00703 -0.00751 0.95348 D14 -1.06111 -0.00002 -0.00050 -0.00760 -0.00810 -1.06922 D15 3.05907 0.00001 -0.00038 -0.00630 -0.00668 3.05239 D16 3.03826 0.00000 -0.00036 -0.00705 -0.00741 3.03084 D17 1.01616 -0.00003 -0.00038 -0.00762 -0.00800 1.00815 D18 -1.14685 0.00000 -0.00026 -0.00632 -0.00658 -1.15342 D19 3.02163 -0.00007 0.00035 -0.00033 0.00002 3.02165 D20 0.99197 0.00003 0.00024 0.00035 0.00058 0.99256 D21 -1.07798 0.00003 0.00021 0.00006 0.00027 -1.07771 D22 -0.91981 -0.00009 -0.00090 -0.01417 -0.01508 -0.93489 D23 1.30865 -0.00009 -0.00105 -0.01370 -0.01474 1.29390 D24 -2.92190 -0.00010 -0.00102 -0.01439 -0.01541 -2.93731 D25 1.17035 0.00000 -0.00080 -0.01257 -0.01337 1.15697 D26 -2.88438 0.00000 -0.00095 -0.01209 -0.01304 -2.89742 D27 -0.83174 -0.00001 -0.00093 -0.01279 -0.01371 -0.84545 D28 -3.08007 -0.00002 -0.00077 -0.01263 -0.01340 -3.09346 D29 -0.85161 -0.00002 -0.00091 -0.01215 -0.01306 -0.86467 D30 1.20103 -0.00003 -0.00089 -0.01285 -0.01373 1.18729 D31 0.96687 -0.00003 -0.00021 -0.00550 -0.00570 0.96117 D32 -1.10519 -0.00002 -0.00019 -0.00524 -0.00542 -1.11062 D33 3.07616 -0.00002 -0.00016 -0.00521 -0.00537 3.07079 D34 -3.09020 -0.00002 -0.00037 -0.00498 -0.00535 -3.09555 D35 1.12092 0.00000 -0.00035 -0.00472 -0.00507 1.11585 D36 -0.98092 -0.00001 -0.00032 -0.00469 -0.00501 -0.98593 D37 -1.11267 -0.00002 -0.00021 -0.00466 -0.00487 -1.11754 D38 3.09845 -0.00001 -0.00019 -0.00440 -0.00459 3.09386 D39 0.99662 -0.00001 -0.00016 -0.00437 -0.00453 0.99208 D40 1.22845 0.00006 -0.00014 0.00513 0.00498 1.23343 D41 -0.84174 0.00002 -0.00014 0.00495 0.00480 -0.83694 D42 -2.89485 0.00002 -0.00019 0.00474 0.00455 -2.89030 D43 -1.90351 -0.00010 0.00230 -0.01173 -0.00943 -1.91294 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.047037 0.001800 NO RMS Displacement 0.013292 0.001200 NO Predicted change in Energy=-5.912356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.478730 2.641117 0.445580 2 6 0 -1.165552 1.857118 0.762260 3 1 0 -0.813096 1.454001 1.711295 4 1 0 -2.147914 2.296249 0.925353 5 6 0 -1.234360 0.774999 -0.300702 6 1 0 -1.746367 1.167456 -1.185639 7 6 0 0.125662 0.253148 -0.759294 8 1 0 0.622386 1.073592 -1.280433 9 1 0 -0.028254 -0.548633 -1.482270 10 6 0 1.061186 -0.232404 0.337333 11 1 0 1.196801 0.531826 1.102830 12 6 0 0.698306 -1.564834 0.950178 13 1 0 0.611362 -2.329694 0.178634 14 1 0 -0.264264 -1.483432 1.450008 15 1 0 1.452414 -1.873838 1.672571 16 8 0 -2.062732 -0.233742 0.274820 17 8 0 -2.320992 -1.227734 -0.711451 18 1 0 -3.253816 -1.075201 -0.893449 19 8 0 2.390323 -0.423280 -0.248816 20 8 0 2.961209 0.703718 -0.549316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089341 0.000000 3 H 1.767223 1.089677 0.000000 4 H 1.770674 1.088333 1.763186 0.000000 5 C 2.147163 1.518422 2.164865 2.156847 0.000000 6 H 2.537608 2.146460 3.057013 2.427282 1.095119 7 C 2.742154 2.560289 2.902950 3.490192 1.527185 8 H 2.578510 2.825461 3.340023 3.746323 2.120503 9 H 3.754203 3.481235 3.850373 4.287535 2.145413 10 C 3.261929 3.083022 2.871352 4.127732 2.586789 11 H 2.772813 2.730036 2.293539 3.785737 2.817726 12 C 4.396596 3.901158 3.460780 4.796826 3.282487 13 H 5.095932 4.585569 4.323711 5.437880 3.643566 14 H 4.250503 3.527690 2.999667 4.255513 3.017712 15 H 5.061584 4.647843 4.025983 5.559704 4.257804 16 O 3.286797 2.326849 2.544313 2.613676 1.426529 17 O 4.438542 3.608764 3.916012 3.889413 2.315259 18 H 4.827537 3.962413 4.374776 3.987196 2.802283 19 O 4.254901 4.343586 4.198585 5.419419 3.817970 20 O 4.071427 4.481152 4.463034 5.551030 4.203533 6 7 8 9 10 6 H 0.000000 7 C 2.126551 0.000000 8 H 2.372506 1.091536 0.000000 9 H 2.446398 1.090522 1.759456 0.000000 10 C 3.487320 1.521038 2.124932 2.144256 0.000000 11 H 3.781977 2.166219 2.510659 3.057923 1.090149 12 C 4.243058 2.560326 3.455818 2.734475 1.510837 13 H 4.432853 2.790463 3.702885 2.517913 2.150849 14 H 4.021252 2.837035 3.844454 3.086714 2.135400 15 H 5.258424 3.492607 4.254001 3.728480 2.151796 16 O 2.048507 2.468911 3.367164 2.706588 3.124543 17 O 2.508382 2.860318 3.779328 2.512367 3.678282 18 H 2.717956 3.633645 4.448821 3.320878 4.565563 19 O 4.529932 2.418022 2.535835 2.717837 1.465132 20 O 4.772969 2.878790 2.478191 3.372785 2.296206 11 12 13 14 15 11 H 0.000000 12 C 2.160505 0.000000 13 H 3.063523 1.089886 0.000000 14 H 2.513267 1.087657 1.760475 0.000000 15 H 2.485389 1.089043 1.773985 1.774523 0.000000 16 O 3.449095 3.138669 3.398978 2.485414 4.123090 17 O 4.331574 3.462775 3.256573 2.994564 4.509945 18 H 5.135723 4.388390 4.202703 3.820453 5.419490 19 O 2.040507 2.367204 2.642315 3.325170 2.583703 20 O 2.423277 3.537731 3.905545 4.380023 3.722505 16 17 18 19 20 16 O 0.000000 17 O 1.423884 0.000000 18 H 1.868578 0.962574 0.000000 19 O 4.487741 4.801840 5.718116 0.000000 20 O 5.176680 5.626584 6.473756 1.298590 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 -0.476676 2.660637 0.433563 2 6 0 -1.168832 1.880749 0.748774 3 1 0 -0.828854 1.485556 1.705662 4 1 0 -2.152292 2.323085 0.895795 5 6 0 -1.226602 0.789235 -0.305202 6 1 0 -1.726928 1.174628 -1.199870 7 6 0 0.137970 0.260848 -0.742289 8 1 0 0.642630 1.075681 -1.264606 9 1 0 -0.008555 -0.547129 -1.459883 10 6 0 1.058997 -0.216490 0.370102 11 1 0 1.186628 0.554352 1.130324 12 6 0 0.686069 -1.542701 0.990359 13 1 0 0.607180 -2.314316 0.224697 14 1 0 -0.282425 -1.455085 1.477533 15 1 0 1.430637 -1.846541 1.724739 16 8 0 -2.063912 -0.212805 0.269093 17 8 0 -2.311896 -1.215166 -0.711326 18 1 0 -3.242116 -1.062610 -0.906173 19 8 0 2.394885 -0.415009 -0.197879 20 8 0 2.971567 0.708218 -0.501420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4897698 0.9678102 0.8300997 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 500.4801315304 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 = 500.4675307861 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: "24-hp-rs-r016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002302 0.000423 -0.000071 Ang= 0.27 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) = -497.865768486 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 -0.000056422 -0.000048220 0.000013157 2 6 -0.000050095 -0.000008923 0.000065258 3 1 -0.000016502 0.000026981 -0.000083881 4 1 0.000092843 -0.000042606 -0.000032491 5 6 0.000072690 0.000072894 -0.000222700 6 1 0.000011638 -0.000099282 0.000144151 7 6 -0.000017614 0.000020349 0.000043807 8 1 -0.000041482 -0.000079186 0.000063959 9 1 0.000034735 0.000062331 0.000043111 10 6 -0.000047966 -0.000122070 0.000049961 11 1 0.000033140 -0.000080306 -0.000137806 12 6 -0.000041015 -0.000003255 0.000101760 13 1 -0.000050790 0.000084312 0.000067403 14 1 0.000066016 -0.000070645 -0.000036823 15 1 -0.000043838 0.000053510 -0.000072596 16 8 -0.000110504 0.000160377 0.000183928 17 8 -0.000182086 -0.000082314 -0.000299164 18 1 0.000330399 0.000046684 0.000148279 19 8 -0.000111482 -0.000019305 -0.000001838 20 8 0.000128335 0.000128675 -0.000037475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330399 RMS 0.000101631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354681 RMS 0.000079213 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.78D-06 DEPred=-5.91D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 7.6445D-01 1.5511D-01 Trust test= 1.15D+00 RLast= 5.17D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00377 0.00422 0.00511 0.00537 Eigenvalues --- 0.00586 0.01185 0.03406 0.03979 0.04244 Eigenvalues --- 0.04749 0.04886 0.05360 0.05583 0.05679 Eigenvalues --- 0.05684 0.05835 0.07760 0.08034 0.08842 Eigenvalues --- 0.12549 0.15748 0.15832 0.16000 0.16000 Eigenvalues --- 0.16021 0.16145 0.16172 0.17042 0.17436 Eigenvalues --- 0.19596 0.21324 0.24251 0.25391 0.28676 Eigenvalues --- 0.29188 0.29669 0.30009 0.31886 0.33820 Eigenvalues --- 0.34034 0.34168 0.34202 0.34222 0.34235 Eigenvalues --- 0.34283 0.34317 0.34608 0.35473 0.37222 Eigenvalues --- 0.37264 0.42827 0.56185 0.59484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.12913968D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20779 -0.16230 -0.02846 -0.01703 Iteration 1 RMS(Cart)= 0.01214816 RMS(Int)= 0.00004520 Iteration 2 RMS(Cart)= 0.00006322 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05856 -0.00008 0.00012 -0.00014 -0.00002 2.05853 R2 2.05919 -0.00009 0.00013 -0.00017 -0.00004 2.05915 R3 2.05665 -0.00010 0.00009 -0.00025 -0.00015 2.05650 R4 2.86940 -0.00008 0.00004 -0.00022 -0.00018 2.86922 R5 2.06947 -0.00016 0.00014 -0.00038 -0.00024 2.06923 R6 2.88596 -0.00010 0.00003 -0.00022 -0.00019 2.88577 R7 2.69575 -0.00009 0.00025 -0.00005 0.00020 2.69595 R8 2.06270 -0.00011 0.00010 -0.00026 -0.00015 2.06255 R9 2.06079 -0.00008 0.00008 -0.00017 -0.00009 2.06070 R10 2.87434 -0.00008 0.00002 -0.00017 -0.00015 2.87419 R11 2.06008 -0.00015 0.00012 -0.00035 -0.00023 2.05985 R12 2.85507 -0.00002 0.00003 0.00004 0.00007 2.85514 R13 2.76870 0.00002 -0.00009 -0.00007 -0.00016 2.76854 R14 2.05959 -0.00010 0.00007 -0.00026 -0.00019 2.05940 R15 2.05537 -0.00008 0.00013 -0.00018 -0.00006 2.05532 R16 2.05799 -0.00009 0.00011 -0.00019 -0.00009 2.05791 R17 2.69075 0.00010 -0.00004 0.00022 0.00018 2.69093 R18 1.81900 -0.00034 0.00030 -0.00046 -0.00016 1.81884 R19 2.45398 0.00018 0.00043 0.00064 0.00107 2.45505 A1 1.89178 0.00001 0.00008 0.00012 0.00020 1.89198 A2 1.89893 0.00000 0.00001 -0.00008 -0.00008 1.89885 A3 1.91555 0.00000 0.00005 0.00002 0.00007 1.91562 A4 1.88673 0.00002 0.00002 0.00017 0.00020 1.88693 A5 1.93982 -0.00001 -0.00024 -0.00018 -0.00042 1.93940 A6 1.93003 -0.00002 0.00009 -0.00004 0.00005 1.93007 A7 1.90867 -0.00001 0.00004 0.00030 0.00034 1.90900 A8 1.99696 0.00007 0.00003 0.00058 0.00061 1.99757 A9 1.82124 0.00000 -0.00019 -0.00016 -0.00035 1.82089 A10 1.87147 0.00001 0.00003 0.00032 0.00035 1.87183 A11 1.88381 -0.00002 0.00010 -0.00089 -0.00079 1.88302 A12 1.97866 -0.00005 -0.00001 -0.00023 -0.00024 1.97841 A13 1.86689 -0.00001 0.00037 0.00024 0.00061 1.86750 A14 1.90141 -0.00004 -0.00018 -0.00024 -0.00042 1.90099 A15 2.02675 0.00012 -0.00016 0.00076 0.00060 2.02735 A16 1.87584 0.00002 0.00003 -0.00022 -0.00019 1.87565 A17 1.87997 -0.00005 0.00003 -0.00034 -0.00032 1.87965 A18 1.90719 -0.00004 -0.00006 -0.00026 -0.00032 1.90687 A19 1.93798 0.00001 -0.00002 -0.00012 -0.00014 1.93784 A20 2.01114 0.00005 -0.00001 0.00070 0.00069 2.01183 A21 1.88717 -0.00009 -0.00016 -0.00072 -0.00088 1.88628 A22 1.94260 -0.00003 0.00003 0.00001 0.00004 1.94264 A23 1.83320 -0.00002 0.00022 -0.00058 -0.00036 1.83284 A24 1.83929 0.00007 -0.00004 0.00059 0.00054 1.83983 A25 1.92935 -0.00001 0.00017 0.00005 0.00022 1.92957 A26 1.91024 0.00010 -0.00003 0.00071 0.00067 1.91092 A27 1.93156 -0.00006 -0.00011 -0.00048 -0.00059 1.93097 A28 1.88309 -0.00005 -0.00013 -0.00059 -0.00072 1.88237 A29 1.90254 0.00004 0.00006 0.00025 0.00030 1.90285 A30 1.90627 -0.00001 0.00004 0.00007 0.00011 1.90638 A31 1.89601 -0.00035 0.00037 -0.00114 -0.00077 1.89524 A32 1.76819 -0.00024 0.00023 -0.00129 -0.00106 1.76713 A33 1.95878 0.00012 -0.00038 0.00035 -0.00003 1.95875 D1 -1.21407 -0.00002 -0.00021 0.00029 0.00008 -1.21399 D2 0.88524 0.00003 -0.00011 0.00131 0.00120 0.88644 D3 3.05740 0.00001 -0.00024 0.00126 0.00102 3.05842 D4 2.97669 -0.00002 -0.00018 0.00024 0.00006 2.97675 D5 -1.20719 0.00003 -0.00009 0.00126 0.00117 -1.20602 D6 0.96497 0.00001 -0.00022 0.00121 0.00100 0.96597 D7 0.88104 -0.00003 -0.00011 0.00017 0.00006 0.88110 D8 2.98035 0.00002 -0.00002 0.00119 0.00117 2.98152 D9 -1.13067 0.00000 -0.00015 0.00114 0.00099 -1.12968 D10 -1.16640 -0.00002 -0.00262 -0.00495 -0.00757 -1.17398 D11 3.09409 -0.00001 -0.00276 -0.00471 -0.00746 3.08662 D12 0.93251 -0.00001 -0.00241 -0.00473 -0.00714 0.92537 D13 0.95348 0.00002 -0.00252 -0.00397 -0.00649 0.94698 D14 -1.06922 0.00003 -0.00266 -0.00372 -0.00639 -1.07560 D15 3.05239 0.00003 -0.00232 -0.00375 -0.00606 3.04633 D16 3.03084 -0.00003 -0.00238 -0.00500 -0.00738 3.02346 D17 1.00815 -0.00002 -0.00252 -0.00475 -0.00727 1.00088 D18 -1.15342 -0.00002 -0.00217 -0.00478 -0.00695 -1.16037 D19 3.02165 -0.00001 0.00032 0.00120 0.00152 3.02317 D20 0.99256 0.00001 0.00032 0.00133 0.00166 0.99421 D21 -1.07771 0.00004 0.00021 0.00167 0.00189 -1.07582 D22 -0.93489 -0.00005 -0.00384 -0.00864 -0.01248 -0.94737 D23 1.29390 -0.00005 -0.00383 -0.00814 -0.01196 1.28194 D24 -2.93731 0.00002 -0.00400 -0.00747 -0.01147 -2.94878 D25 1.15697 -0.00003 -0.00345 -0.00809 -0.01154 1.14543 D26 -2.89742 -0.00002 -0.00343 -0.00759 -0.01102 -2.90845 D27 -0.84545 0.00004 -0.00361 -0.00692 -0.01053 -0.85598 D28 -3.09346 -0.00005 -0.00343 -0.00868 -0.01211 -3.10557 D29 -0.86467 -0.00005 -0.00342 -0.00817 -0.01159 -0.87626 D30 1.18729 0.00002 -0.00359 -0.00750 -0.01109 1.17620 D31 0.96117 -0.00003 -0.00152 -0.00393 -0.00546 0.95571 D32 -1.11062 -0.00002 -0.00145 -0.00367 -0.00512 -1.11574 D33 3.07079 -0.00003 -0.00141 -0.00391 -0.00532 3.06547 D34 -3.09555 -0.00001 -0.00153 -0.00349 -0.00502 -3.10057 D35 1.11585 0.00001 -0.00146 -0.00323 -0.00469 1.11116 D36 -0.98593 -0.00001 -0.00142 -0.00346 -0.00488 -0.99081 D37 -1.11754 0.00000 -0.00129 -0.00385 -0.00513 -1.12267 D38 3.09386 0.00001 -0.00121 -0.00358 -0.00480 3.08907 D39 0.99208 0.00000 -0.00117 -0.00382 -0.00499 0.98709 D40 1.23343 -0.00002 0.00083 0.00320 0.00403 1.23746 D41 -0.83694 0.00003 0.00082 0.00399 0.00480 -0.83214 D42 -2.89030 0.00004 0.00071 0.00397 0.00468 -2.88562 D43 -1.91294 0.00001 0.00022 0.00200 0.00222 -1.91072 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.038181 0.001800 NO RMS Displacement 0.012153 0.001200 NO Predicted change in Energy=-2.400275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.481750 2.635810 0.458472 2 6 0 -1.168129 1.849054 0.769175 3 1 0 -0.816385 1.439734 1.715791 4 1 0 -2.151033 2.286139 0.933940 5 6 0 -1.234566 0.773848 -0.300798 6 1 0 -1.745741 1.171174 -1.183882 7 6 0 0.125970 0.254638 -0.760520 8 1 0 0.621027 1.075476 -1.282454 9 1 0 -0.027475 -0.547509 -1.483123 10 6 0 1.063886 -0.229425 0.334608 11 1 0 1.208883 0.539438 1.093544 12 6 0 0.696153 -1.555021 0.959362 13 1 0 0.594761 -2.323876 0.193717 14 1 0 -0.260579 -1.463228 1.468452 15 1 0 1.455292 -1.865406 1.675800 16 8 0 -2.063842 -0.238622 0.267084 17 8 0 -2.317942 -1.227096 -0.725929 18 1 0 -3.249734 -1.072298 -0.910826 19 8 0 2.388283 -0.432286 -0.257998 20 8 0 2.966494 0.689888 -0.564921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089329 0.000000 3 H 1.767323 1.089656 0.000000 4 H 1.770550 1.088252 1.763230 0.000000 5 C 2.147120 1.518328 2.164465 2.156737 0.000000 6 H 2.537747 2.146529 3.056784 2.427463 1.094991 7 C 2.743219 2.560629 2.902517 3.490407 1.527083 8 H 2.584876 2.829962 3.344894 3.749990 2.120814 9 H 3.756285 3.481012 3.847670 4.287337 2.144981 10 C 3.257899 3.080717 2.868655 4.125890 2.587118 11 H 2.767008 2.733221 2.302051 3.790182 2.823044 12 C 4.381941 3.885800 3.439260 4.781383 3.277088 13 H 5.082073 4.566429 4.298000 5.416600 3.631374 14 H 4.227421 3.504832 2.966022 4.232880 3.013869 15 H 5.049253 4.636972 4.010744 5.548987 4.255342 16 O 3.286641 2.326540 2.543970 2.612799 1.426635 17 O 4.438069 3.608338 3.915183 3.889196 2.314783 18 H 4.825638 3.961033 4.373856 3.986152 2.800232 19 O 4.261882 4.348294 4.203594 5.423647 3.818590 20 O 4.089539 4.496508 4.480412 5.566299 4.210191 6 7 8 9 10 6 H 0.000000 7 C 2.126635 0.000000 8 H 2.370752 1.091454 0.000000 9 H 2.448643 1.090477 1.759233 0.000000 10 C 3.487334 1.520957 2.124567 2.143920 0.000000 11 H 3.783591 2.165956 2.505650 3.057654 1.090027 12 C 4.241282 2.560852 3.457007 2.739425 1.510877 13 H 4.426184 2.789098 3.706126 2.520804 2.150966 14 H 4.022518 2.840563 3.845742 3.099141 2.135902 15 H 5.257871 3.492468 4.253945 3.730180 2.151377 16 O 2.047930 2.468715 3.366964 2.702855 3.128471 17 O 2.507755 2.858223 3.774798 2.506276 3.681963 18 H 2.714724 3.630252 4.442278 3.314496 4.568245 19 O 4.529735 2.417117 2.538908 2.711106 1.465047 20 O 4.777019 2.880326 2.482891 3.367209 2.296564 11 12 13 14 15 11 H 0.000000 12 C 2.160475 0.000000 13 H 3.063560 1.089785 0.000000 14 H 2.512080 1.087627 1.759906 0.000000 15 H 2.486566 1.088997 1.774057 1.774529 0.000000 16 O 3.463979 3.135239 3.379621 2.488916 4.124950 17 O 4.343918 3.468790 3.245383 3.017252 4.518079 18 H 5.147277 4.393250 4.191253 3.840422 5.427424 19 O 2.040073 2.367658 2.645540 3.325649 2.581449 20 O 2.421226 3.538008 3.909402 4.380013 3.719420 16 17 18 19 20 16 O 0.000000 17 O 1.423981 0.000000 18 H 1.867840 0.962490 0.000000 19 O 4.487164 4.795752 5.711658 0.000000 20 O 5.182533 5.623701 6.470429 1.299155 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 -0.485223 2.658670 0.439157 2 6 0 -1.175861 1.876022 0.750800 3 1 0 -0.836875 1.478945 1.707235 4 1 0 -2.160782 2.315243 0.896770 5 6 0 -1.228240 0.787092 -0.305992 6 1 0 -1.727494 1.173003 -1.200879 7 6 0 0.138199 0.261927 -0.740765 8 1 0 0.640358 1.075934 -1.266598 9 1 0 -0.005760 -0.549478 -1.454934 10 6 0 1.061306 -0.207996 0.372948 11 1 0 1.196325 0.570597 1.123761 12 6 0 0.684976 -1.525396 1.009800 13 1 0 0.593648 -2.304071 0.252861 14 1 0 -0.278447 -1.426994 1.504843 15 1 0 1.434416 -1.826537 1.740258 16 8 0 -2.065245 -0.217924 0.263793 17 8 0 -2.306279 -1.219128 -0.719678 18 1 0 -3.235486 -1.066688 -0.918984 19 8 0 2.393452 -0.418552 -0.199253 20 8 0 2.975953 0.699539 -0.512892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4912435 0.9654020 0.8312369 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 500.4685069484 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 = 500.4558935069 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001928 0.000331 -0.000437 Ang= 0.23 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) = -497.865770554 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 -0.000042328 -0.000031755 0.000019158 2 6 0.000042054 -0.000000792 0.000011156 3 1 0.000009002 0.000035265 -0.000049835 4 1 0.000049697 -0.000025355 -0.000018623 5 6 -0.000021970 0.000019238 -0.000080524 6 1 0.000041282 -0.000027544 0.000058132 7 6 -0.000025837 0.000015360 0.000063991 8 1 -0.000018962 -0.000027451 0.000029431 9 1 0.000028798 0.000053227 0.000022601 10 6 -0.000027224 -0.000052490 0.000034825 11 1 -0.000013955 -0.000023599 -0.000037034 12 6 0.000005657 0.000018208 0.000032108 13 1 -0.000024138 0.000032887 0.000029082 14 1 0.000051627 -0.000025617 -0.000030406 15 1 -0.000044010 0.000029216 -0.000038017 16 8 0.000054117 0.000077570 0.000069550 17 8 -0.000282472 -0.000019727 -0.000143250 18 1 0.000238830 -0.000058378 0.000050890 19 8 0.000132371 0.000316727 -0.000108655 20 8 -0.000152538 -0.000304987 0.000085422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316727 RMS 0.000090058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349435 RMS 0.000054154 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.07D-06 DEPred=-2.40D-06 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 7.6445D-01 1.3282D-01 Trust test= 8.62D-01 RLast= 4.43D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00375 0.00419 0.00516 0.00537 Eigenvalues --- 0.00580 0.01205 0.03418 0.03976 0.04243 Eigenvalues --- 0.04769 0.04891 0.05344 0.05592 0.05677 Eigenvalues --- 0.05688 0.05828 0.07768 0.08035 0.08844 Eigenvalues --- 0.12593 0.15681 0.15833 0.16000 0.16001 Eigenvalues --- 0.16036 0.16177 0.16358 0.16938 0.17466 Eigenvalues --- 0.19840 0.21544 0.24059 0.25193 0.28755 Eigenvalues --- 0.29158 0.29693 0.29941 0.32802 0.33815 Eigenvalues --- 0.34034 0.34184 0.34204 0.34225 0.34252 Eigenvalues --- 0.34287 0.34342 0.34658 0.35105 0.36157 Eigenvalues --- 0.37744 0.42170 0.53767 0.63926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.23059073D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03916 0.00641 -0.12093 0.04957 0.02579 Iteration 1 RMS(Cart)= 0.00198214 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05853 -0.00006 -0.00007 -0.00007 -0.00015 2.05839 R2 2.05915 -0.00005 -0.00013 0.00000 -0.00013 2.05902 R3 2.05650 -0.00006 -0.00010 -0.00006 -0.00016 2.05634 R4 2.86922 -0.00004 -0.00012 -0.00002 -0.00013 2.86909 R5 2.06923 -0.00008 -0.00015 -0.00007 -0.00023 2.06901 R6 2.88577 -0.00011 -0.00007 -0.00031 -0.00038 2.88539 R7 2.69595 -0.00001 0.00000 0.00001 0.00001 2.69596 R8 2.06255 -0.00004 -0.00011 -0.00001 -0.00012 2.06243 R9 2.06070 -0.00006 -0.00011 -0.00004 -0.00015 2.06055 R10 2.87419 -0.00007 -0.00013 -0.00006 -0.00019 2.87400 R11 2.05985 -0.00004 -0.00016 0.00004 -0.00012 2.05973 R12 2.85514 -0.00005 -0.00014 0.00003 -0.00012 2.85503 R13 2.76854 -0.00001 0.00005 -0.00008 -0.00004 2.76850 R14 2.05940 -0.00004 -0.00010 -0.00002 -0.00012 2.05927 R15 2.05532 -0.00006 -0.00010 -0.00008 -0.00017 2.05514 R16 2.05791 -0.00006 -0.00010 -0.00007 -0.00017 2.05774 R17 2.69093 0.00013 0.00023 0.00017 0.00040 2.69133 R18 1.81884 -0.00025 -0.00019 -0.00026 -0.00045 1.81839 R19 2.45505 -0.00035 0.00001 -0.00040 -0.00039 2.45466 A1 1.89198 -0.00001 0.00003 -0.00013 -0.00009 1.89189 A2 1.89885 0.00000 -0.00001 -0.00009 -0.00009 1.89876 A3 1.91562 0.00001 0.00003 -0.00003 0.00000 1.91561 A4 1.88693 0.00001 0.00003 0.00013 0.00016 1.88710 A5 1.93940 0.00002 -0.00001 0.00012 0.00011 1.93951 A6 1.93007 -0.00002 -0.00008 -0.00001 -0.00009 1.92998 A7 1.90900 0.00001 -0.00014 0.00026 0.00013 1.90913 A8 1.99757 -0.00007 0.00013 -0.00049 -0.00036 1.99721 A9 1.82089 0.00005 0.00010 0.00003 0.00014 1.82102 A10 1.87183 0.00003 0.00004 0.00020 0.00024 1.87206 A11 1.88302 -0.00001 -0.00024 0.00026 0.00001 1.88304 A12 1.97841 -0.00001 0.00007 -0.00020 -0.00013 1.97828 A13 1.86750 0.00000 0.00003 -0.00004 -0.00002 1.86748 A14 1.90099 0.00001 -0.00005 0.00018 0.00013 1.90111 A15 2.02735 0.00000 0.00014 -0.00002 0.00012 2.02747 A16 1.87565 0.00000 0.00001 -0.00014 -0.00013 1.87552 A17 1.87965 0.00000 -0.00007 -0.00003 -0.00010 1.87955 A18 1.90687 -0.00001 -0.00006 0.00003 -0.00002 1.90685 A19 1.93784 -0.00001 0.00009 -0.00022 -0.00013 1.93772 A20 2.01183 0.00003 0.00003 0.00026 0.00030 2.01213 A21 1.88628 -0.00004 0.00003 -0.00047 -0.00045 1.88584 A22 1.94264 -0.00001 0.00000 0.00002 0.00002 1.94266 A23 1.83284 0.00001 -0.00019 0.00022 0.00003 1.83286 A24 1.83983 0.00002 0.00001 0.00019 0.00020 1.84003 A25 1.92957 0.00000 -0.00010 0.00017 0.00007 1.92964 A26 1.91092 0.00003 0.00007 0.00015 0.00022 1.91114 A27 1.93097 -0.00002 -0.00005 -0.00011 -0.00016 1.93081 A28 1.88237 -0.00002 0.00001 -0.00029 -0.00028 1.88209 A29 1.90285 0.00001 0.00005 0.00012 0.00016 1.90301 A30 1.90638 0.00000 0.00003 -0.00005 -0.00002 1.90636 A31 1.89524 0.00002 0.00000 -0.00011 -0.00011 1.89513 A32 1.76713 0.00002 -0.00012 0.00006 -0.00005 1.76707 A33 1.95875 0.00000 0.00004 -0.00006 -0.00002 1.95873 D1 -1.21399 0.00002 0.00000 0.00212 0.00212 -1.21186 D2 0.88644 0.00002 0.00004 0.00224 0.00228 0.88871 D3 3.05842 0.00000 0.00028 0.00170 0.00198 3.06040 D4 2.97675 0.00002 -0.00006 0.00223 0.00217 2.97891 D5 -1.20602 0.00002 -0.00002 0.00234 0.00232 -1.20369 D6 0.96597 0.00000 0.00023 0.00180 0.00203 0.96799 D7 0.88110 0.00001 -0.00004 0.00199 0.00195 0.88305 D8 2.98152 0.00001 0.00000 0.00210 0.00210 2.98363 D9 -1.12968 -0.00001 0.00025 0.00156 0.00181 -1.12787 D10 -1.17398 0.00001 0.00110 -0.00069 0.00041 -1.17357 D11 3.08662 0.00001 0.00110 -0.00059 0.00051 3.08714 D12 0.92537 0.00001 0.00111 -0.00077 0.00035 0.92572 D13 0.94698 0.00000 0.00104 -0.00053 0.00051 0.94749 D14 -1.07560 0.00000 0.00104 -0.00043 0.00061 -1.07499 D15 3.04633 0.00000 0.00105 -0.00061 0.00045 3.04678 D16 3.02346 0.00000 0.00081 -0.00020 0.00061 3.02407 D17 1.00088 0.00000 0.00081 -0.00010 0.00071 1.00159 D18 -1.16037 0.00000 0.00082 -0.00028 0.00054 -1.15983 D19 3.02317 0.00002 -0.00043 -0.00016 -0.00060 3.02257 D20 0.99421 -0.00001 -0.00022 -0.00059 -0.00081 0.99340 D21 -1.07582 -0.00004 -0.00016 -0.00089 -0.00104 -1.07686 D22 -0.94737 -0.00001 -0.00009 -0.00253 -0.00261 -0.94998 D23 1.28194 -0.00001 0.00002 -0.00247 -0.00245 1.27949 D24 -2.94878 0.00001 0.00007 -0.00240 -0.00232 -2.95111 D25 1.14543 -0.00001 -0.00002 -0.00262 -0.00263 1.14280 D26 -2.90845 -0.00001 0.00009 -0.00255 -0.00247 -2.91091 D27 -0.85598 0.00001 0.00014 -0.00249 -0.00234 -0.85833 D28 -3.10557 -0.00002 -0.00008 -0.00278 -0.00285 -3.10842 D29 -0.87626 -0.00002 0.00003 -0.00272 -0.00269 -0.87895 D30 1.17620 0.00000 0.00008 -0.00265 -0.00257 1.17363 D31 0.95571 -0.00002 0.00009 -0.00153 -0.00144 0.95427 D32 -1.11574 -0.00001 0.00009 -0.00138 -0.00128 -1.11702 D33 3.06547 -0.00001 0.00005 -0.00134 -0.00130 3.06418 D34 -3.10057 -0.00001 0.00025 -0.00159 -0.00135 -3.10192 D35 1.11116 -0.00001 0.00025 -0.00144 -0.00119 1.10998 D36 -0.99081 -0.00001 0.00020 -0.00140 -0.00120 -0.99202 D37 -1.12267 0.00001 0.00003 -0.00123 -0.00120 -1.12386 D38 3.08907 0.00001 0.00003 -0.00107 -0.00103 3.08803 D39 0.98709 0.00001 -0.00002 -0.00103 -0.00105 0.98604 D40 1.23746 -0.00001 0.00072 -0.00010 0.00062 1.23808 D41 -0.83214 0.00001 0.00070 0.00027 0.00097 -0.83117 D42 -2.88562 0.00001 0.00078 0.00006 0.00084 -2.88478 D43 -1.91072 -0.00003 -0.00379 -0.00160 -0.00540 -1.91611 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.007237 0.001800 NO RMS Displacement 0.001982 0.001200 NO Predicted change in Energy=-5.231078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.483773 2.636483 0.458523 2 6 0 -1.168264 1.848299 0.769499 3 1 0 -0.814479 1.438985 1.715278 4 1 0 -2.151655 2.283512 0.935762 5 6 0 -1.234229 0.773898 -0.301209 6 1 0 -1.745331 1.171544 -1.184042 7 6 0 0.126591 0.255694 -0.760553 8 1 0 0.621669 1.077217 -1.281257 9 1 0 -0.025979 -0.545615 -1.484151 10 6 0 1.064056 -0.229163 0.334468 11 1 0 1.210376 0.539937 1.092818 12 6 0 0.694999 -1.553879 0.960158 13 1 0 0.590931 -2.322758 0.194987 14 1 0 -0.260698 -1.460517 1.470708 15 1 0 1.454733 -1.865201 1.675423 16 8 0 -2.063102 -0.239429 0.265747 17 8 0 -2.317269 -1.226848 -0.728601 18 1 0 -3.250179 -1.075382 -0.909328 19 8 0 2.387801 -0.433798 -0.258939 20 8 0 2.967374 0.687452 -0.565800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089251 0.000000 3 H 1.767145 1.089587 0.000000 4 H 1.770360 1.088168 1.763211 0.000000 5 C 2.146998 1.518257 2.164429 2.156549 0.000000 6 H 2.536848 2.146469 3.056807 2.427991 1.094871 7 C 2.743511 2.560098 2.900953 3.489977 1.526880 8 H 2.584598 2.829139 3.342546 3.749886 2.120578 9 H 3.756236 3.480600 3.846649 4.287008 2.144839 10 C 3.259309 3.080317 2.866748 4.125032 2.586954 11 H 2.769112 2.733913 2.301256 3.790511 2.823853 12 C 4.381812 3.883673 3.435980 4.778033 3.275899 13 H 5.081192 4.563173 4.293852 5.411862 3.628595 14 H 4.226073 3.501947 2.962026 4.228432 3.013315 15 H 5.050130 4.635828 4.008560 5.546617 4.254696 16 O 3.286688 2.326610 2.545049 2.611895 1.426641 17 O 4.438051 3.608469 3.916323 3.888465 2.314870 18 H 4.827211 3.962416 4.375298 3.986638 2.802445 19 O 4.264659 4.348707 4.202313 5.423812 3.818300 20 O 4.093699 4.498232 4.480014 5.568352 4.210813 6 7 8 9 10 6 H 0.000000 7 C 2.126551 0.000000 8 H 2.370873 1.091391 0.000000 9 H 2.448443 1.090397 1.759033 0.000000 10 C 3.487192 1.520854 2.124359 2.143756 0.000000 11 H 3.784076 2.165726 2.504292 3.057411 1.089963 12 C 4.240370 2.560955 3.457164 2.740630 1.510815 13 H 4.423798 2.788742 3.706760 2.521571 2.150916 14 H 4.022385 2.841461 3.846034 3.102149 2.135941 15 H 5.257259 3.492297 4.253678 3.730512 2.151141 16 O 2.047856 2.468440 3.366716 2.702918 3.127930 17 O 2.507354 2.858566 3.775116 2.506979 3.682233 18 H 2.718218 3.632695 4.445585 3.317611 4.568997 19 O 4.529428 2.416627 2.539197 2.709240 1.465028 20 O 4.777673 2.879998 2.483168 3.365112 2.296363 11 12 13 14 15 11 H 0.000000 12 C 2.160388 0.000000 13 H 3.063467 1.089721 0.000000 14 H 2.511707 1.087535 1.759601 0.000000 15 H 2.486730 1.088909 1.774036 1.774368 0.000000 16 O 3.465129 3.133226 3.374783 2.488302 4.123771 17 O 4.345500 3.468805 3.242169 3.020106 4.518276 18 H 5.149213 4.391852 4.186835 3.840560 5.425952 19 O 2.040033 2.367775 2.646310 3.325714 2.580947 20 O 2.420706 3.537768 3.909941 4.379678 3.718494 16 17 18 19 20 16 O 0.000000 17 O 1.424192 0.000000 18 H 1.867824 0.962251 0.000000 19 O 4.485935 4.794496 5.711519 0.000000 20 O 5.182303 5.623032 6.471751 1.298949 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 -0.487920 2.659818 0.438184 2 6 0 -1.176504 1.875790 0.750626 3 1 0 -0.835344 1.479323 1.706462 4 1 0 -2.162012 2.313049 0.897904 5 6 0 -1.228237 0.787037 -0.306279 6 1 0 -1.727538 1.172660 -1.201117 7 6 0 0.138565 0.262903 -0.740445 8 1 0 0.640545 1.077409 -1.265546 9 1 0 -0.004378 -0.548115 -1.455136 10 6 0 1.061366 -0.206994 0.373393 11 1 0 1.197597 0.572286 1.123182 12 6 0 0.683989 -1.523210 1.011926 13 1 0 0.590098 -2.302354 0.255876 14 1 0 -0.278415 -1.423124 1.508408 15 1 0 1.434132 -1.824737 1.741370 16 8 0 -2.064601 -0.218685 0.263213 17 8 0 -2.305533 -1.219463 -0.721022 18 1 0 -3.235953 -1.070597 -0.916173 19 8 0 2.392886 -0.419401 -0.199534 20 8 0 2.976513 0.697702 -0.513749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4914970 0.9653662 0.8315045 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 500.5000769657 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 = 500.4874627110 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000242 0.000057 0.000001 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) = -497.865771154 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 -0.000003323 -0.000002650 -0.000003202 2 6 0.000011323 -0.000011335 0.000009420 3 1 0.000001391 0.000018947 -0.000006418 4 1 0.000000162 0.000000437 0.000001790 5 6 -0.000046162 -0.000023355 -0.000016280 6 1 0.000011117 -0.000003878 0.000012697 7 6 -0.000019643 0.000007227 0.000021528 8 1 0.000007987 -0.000001130 -0.000002311 9 1 0.000014455 -0.000001418 -0.000005550 10 6 -0.000027873 -0.000038654 0.000013954 11 1 0.000003485 -0.000003308 0.000000019 12 6 0.000014572 0.000014240 -0.000005767 13 1 -0.000008596 -0.000000971 0.000000508 14 1 0.000007191 0.000000136 -0.000002872 15 1 -0.000002682 0.000002084 -0.000003155 16 8 -0.000012726 0.000043849 0.000019225 17 8 -0.000003735 -0.000015520 -0.000046668 18 1 0.000030029 0.000015517 0.000019545 19 8 0.000079389 0.000141047 -0.000041526 20 8 -0.000056361 -0.000141265 0.000035064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141265 RMS 0.000033422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153274 RMS 0.000020669 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.00D-07 DEPred=-5.23D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.22D-02 DXMaxT set to 4.55D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00315 0.00418 0.00516 0.00548 Eigenvalues --- 0.00580 0.01220 0.03418 0.03982 0.04278 Eigenvalues --- 0.04765 0.04932 0.05409 0.05591 0.05669 Eigenvalues --- 0.05708 0.05833 0.07795 0.08098 0.08836 Eigenvalues --- 0.12595 0.15658 0.15827 0.15995 0.16007 Eigenvalues --- 0.16108 0.16173 0.16509 0.17043 0.17419 Eigenvalues --- 0.19777 0.21644 0.23630 0.25138 0.28660 Eigenvalues --- 0.29214 0.29692 0.30600 0.33071 0.33746 Eigenvalues --- 0.34044 0.34173 0.34189 0.34217 0.34243 Eigenvalues --- 0.34289 0.34332 0.34633 0.35532 0.37023 Eigenvalues --- 0.39109 0.43243 0.52068 0.59441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.76630899D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18933 -0.12858 -0.12599 0.05475 0.01049 Iteration 1 RMS(Cart)= 0.00079090 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05839 0.00000 -0.00006 0.00003 -0.00003 2.05836 R2 2.05902 -0.00001 -0.00005 0.00000 -0.00006 2.05897 R3 2.05634 0.00000 -0.00006 0.00005 -0.00001 2.05633 R4 2.86909 0.00000 -0.00004 0.00002 -0.00001 2.86908 R5 2.06901 -0.00002 -0.00008 0.00000 -0.00008 2.06892 R6 2.88539 0.00002 -0.00009 0.00010 0.00001 2.88540 R7 2.69596 -0.00004 -0.00006 -0.00001 -0.00008 2.69588 R8 2.06243 0.00000 -0.00005 0.00006 0.00000 2.06243 R9 2.06055 0.00000 -0.00005 0.00004 -0.00001 2.06054 R10 2.87400 0.00001 -0.00004 0.00005 0.00001 2.87401 R11 2.05973 0.00000 -0.00006 0.00004 -0.00001 2.05972 R12 2.85503 -0.00003 -0.00001 -0.00012 -0.00013 2.85490 R13 2.76850 0.00002 0.00001 0.00007 0.00008 2.76858 R14 2.05927 0.00000 -0.00005 0.00003 -0.00001 2.05926 R15 2.05514 -0.00001 -0.00006 0.00001 -0.00005 2.05510 R16 2.05774 0.00000 -0.00006 0.00003 -0.00003 2.05771 R17 2.69133 0.00002 0.00007 0.00008 0.00015 2.69148 R18 1.81839 -0.00003 -0.00017 0.00006 -0.00011 1.81828 R19 2.45466 -0.00015 -0.00014 -0.00016 -0.00031 2.45435 A1 1.89189 -0.00001 -0.00003 -0.00001 -0.00004 1.89184 A2 1.89876 0.00000 -0.00002 -0.00002 -0.00005 1.89871 A3 1.91561 -0.00001 -0.00001 -0.00008 -0.00009 1.91552 A4 1.88710 -0.00001 0.00003 -0.00001 0.00002 1.88712 A5 1.93951 0.00002 0.00007 0.00012 0.00019 1.93970 A6 1.92998 0.00000 -0.00003 0.00000 -0.00003 1.92995 A7 1.90913 0.00000 0.00004 -0.00012 -0.00008 1.90905 A8 1.99721 0.00000 -0.00004 0.00002 -0.00003 1.99718 A9 1.82102 0.00001 0.00005 0.00010 0.00015 1.82117 A10 1.87206 0.00000 0.00005 -0.00009 -0.00004 1.87203 A11 1.88304 0.00000 -0.00005 -0.00001 -0.00006 1.88298 A12 1.97828 0.00000 -0.00006 0.00011 0.00005 1.97833 A13 1.86748 -0.00001 -0.00006 0.00008 0.00001 1.86749 A14 1.90111 0.00000 0.00004 0.00003 0.00008 1.90119 A15 2.02747 0.00005 0.00009 0.00018 0.00027 2.02774 A16 1.87552 0.00000 -0.00005 -0.00009 -0.00013 1.87539 A17 1.87955 -0.00001 -0.00003 -0.00008 -0.00011 1.87945 A18 1.90685 -0.00002 -0.00001 -0.00014 -0.00015 1.90670 A19 1.93772 0.00000 -0.00004 0.00009 0.00005 1.93777 A20 2.01213 0.00001 0.00008 0.00006 0.00014 2.01227 A21 1.88584 0.00000 -0.00008 -0.00003 -0.00011 1.88573 A22 1.94266 0.00000 -0.00001 0.00002 0.00001 1.94267 A23 1.83286 0.00000 -0.00006 0.00003 -0.00003 1.83283 A24 1.84003 -0.00001 0.00010 -0.00019 -0.00009 1.83994 A25 1.92964 0.00000 -0.00001 0.00008 0.00006 1.92970 A26 1.91114 0.00000 0.00009 -0.00009 -0.00001 1.91113 A27 1.93081 -0.00001 -0.00003 -0.00004 -0.00007 1.93074 A28 1.88209 0.00000 -0.00006 0.00001 -0.00005 1.88204 A29 1.90301 0.00000 0.00003 0.00004 0.00007 1.90307 A30 1.90636 0.00000 -0.00001 0.00001 0.00000 1.90635 A31 1.89513 -0.00007 -0.00017 -0.00010 -0.00027 1.89486 A32 1.76707 -0.00004 -0.00012 -0.00017 -0.00030 1.76678 A33 1.95873 0.00003 0.00012 -0.00005 0.00008 1.95880 D1 -1.21186 0.00001 0.00045 0.00078 0.00123 -1.21063 D2 0.88871 0.00000 0.00052 0.00059 0.00111 0.88982 D3 3.06040 0.00001 0.00046 0.00080 0.00126 3.06166 D4 2.97891 0.00001 0.00045 0.00077 0.00122 2.98014 D5 -1.20369 0.00000 0.00052 0.00058 0.00110 -1.20259 D6 0.96799 0.00001 0.00046 0.00079 0.00125 0.96924 D7 0.88305 0.00000 0.00039 0.00070 0.00109 0.88414 D8 2.98363 0.00000 0.00046 0.00051 0.00097 2.98460 D9 -1.12787 0.00000 0.00040 0.00072 0.00112 -1.12675 D10 -1.17357 0.00001 0.00041 0.00040 0.00081 -1.17275 D11 3.08714 0.00001 0.00048 0.00045 0.00092 3.08806 D12 0.92572 0.00001 0.00039 0.00047 0.00086 0.92658 D13 0.94749 0.00000 0.00048 0.00019 0.00067 0.94816 D14 -1.07499 0.00000 0.00054 0.00024 0.00078 -1.07421 D15 3.04678 0.00000 0.00046 0.00026 0.00072 3.04750 D16 3.02407 -0.00001 0.00042 0.00018 0.00060 3.02467 D17 1.00159 0.00000 0.00048 0.00022 0.00071 1.00230 D18 -1.15983 0.00000 0.00040 0.00025 0.00064 -1.15918 D19 3.02257 0.00000 -0.00005 0.00010 0.00005 3.02262 D20 0.99340 0.00000 -0.00011 0.00020 0.00009 0.99349 D21 -1.07686 0.00001 -0.00010 0.00026 0.00015 -1.07671 D22 -0.94998 0.00000 -0.00024 -0.00036 -0.00060 -0.95058 D23 1.27949 0.00000 -0.00022 -0.00020 -0.00042 1.27907 D24 -2.95111 0.00000 -0.00010 -0.00043 -0.00053 -2.95163 D25 1.14280 0.00001 -0.00028 -0.00020 -0.00048 1.14231 D26 -2.91091 0.00001 -0.00026 -0.00005 -0.00031 -2.91122 D27 -0.85833 0.00001 -0.00014 -0.00027 -0.00041 -0.85874 D28 -3.10842 -0.00001 -0.00036 -0.00042 -0.00078 -3.10920 D29 -0.87895 -0.00001 -0.00034 -0.00027 -0.00060 -0.87955 D30 1.17363 -0.00001 -0.00022 -0.00049 -0.00071 1.17293 D31 0.95427 -0.00001 -0.00014 -0.00064 -0.00078 0.95349 D32 -1.11702 0.00000 -0.00011 -0.00064 -0.00075 -1.11777 D33 3.06418 0.00000 -0.00013 -0.00057 -0.00070 3.06347 D34 -3.10192 0.00000 -0.00014 -0.00045 -0.00058 -3.10250 D35 1.10998 0.00000 -0.00010 -0.00045 -0.00055 1.10942 D36 -0.99202 0.00000 -0.00013 -0.00038 -0.00051 -0.99252 D37 -1.12386 0.00000 -0.00016 -0.00050 -0.00067 -1.12453 D38 3.08803 0.00000 -0.00013 -0.00050 -0.00063 3.08740 D39 0.98604 0.00000 -0.00015 -0.00043 -0.00059 0.98545 D40 1.23808 0.00000 0.00008 0.00045 0.00054 1.23861 D41 -0.83117 0.00000 0.00020 0.00035 0.00054 -0.83063 D42 -2.88478 0.00001 0.00020 0.00040 0.00059 -2.88419 D43 -1.91611 0.00000 -0.00052 -0.00041 -0.00093 -1.91705 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002701 0.001800 NO RMS Displacement 0.000791 0.001200 YES Predicted change in Energy=-9.758779D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.485202 2.637505 0.457460 2 6 0 -1.168648 1.848756 0.769251 3 1 0 -0.813744 1.440252 1.714927 4 1 0 -2.152342 2.283069 0.936033 5 6 0 -1.234329 0.774007 -0.301118 6 1 0 -1.745398 1.171347 -1.184052 7 6 0 0.126652 0.256024 -0.760259 8 1 0 0.621882 1.077768 -1.280473 9 1 0 -0.025591 -0.544920 -1.484321 10 6 0 1.064056 -0.229413 0.334564 11 1 0 1.210802 0.539447 1.093065 12 6 0 0.694869 -1.554141 0.959984 13 1 0 0.589782 -2.322695 0.194635 14 1 0 -0.260357 -1.460519 1.471311 15 1 0 1.455020 -1.866030 1.674536 16 8 0 -2.063078 -0.239349 0.265868 17 8 0 -2.316602 -1.226905 -0.728621 18 1 0 -3.249656 -1.076099 -0.908852 19 8 0 2.387655 -0.434325 -0.259175 20 8 0 2.967800 0.686651 -0.565270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089238 0.000000 3 H 1.767082 1.089558 0.000000 4 H 1.770314 1.088162 1.763196 0.000000 5 C 2.146918 1.518251 2.164535 2.156515 0.000000 6 H 2.536193 2.146372 3.056856 2.428227 1.094826 7 C 2.743840 2.560077 2.900566 3.490004 1.526888 8 H 2.584343 2.828743 3.341383 3.749929 2.120595 9 H 3.756273 3.480639 3.846723 4.287039 2.144897 10 C 3.261062 3.081023 2.866935 4.125475 2.587183 11 H 2.771692 2.735129 2.301510 3.791519 2.824435 12 C 4.383491 3.884428 3.436894 4.778217 3.276043 13 H 5.082151 4.563251 4.294292 5.411282 3.628046 14 H 4.227559 3.502739 2.963116 4.228543 3.013840 15 H 5.052482 4.637112 4.010040 5.547384 4.255068 16 O 3.286745 2.326710 2.545912 2.611451 1.426601 17 O 4.437846 3.608477 3.917044 3.888183 2.314676 18 H 4.826994 3.962499 4.376060 3.986440 2.802459 19 O 4.266499 4.349415 4.202389 5.424419 3.818454 20 O 4.095734 4.499071 4.479653 5.569409 4.211329 6 7 8 9 10 6 H 0.000000 7 C 2.126497 0.000000 8 H 2.371090 1.091393 0.000000 9 H 2.448157 1.090392 1.758946 0.000000 10 C 3.487314 1.520859 2.124285 2.143646 0.000000 11 H 3.784664 2.165761 2.504057 3.057358 1.089955 12 C 4.240293 2.561016 3.457155 2.740843 1.510746 13 H 4.422915 2.788566 3.706767 2.521519 2.150894 14 H 4.022813 2.841866 3.846240 3.103095 2.135858 15 H 5.257363 3.492263 4.253486 3.730405 2.151022 16 O 2.047743 2.468451 3.366746 2.703311 3.127904 17 O 2.507051 2.858246 3.775016 2.506974 3.681603 18 H 2.718371 3.632642 4.445902 3.317817 4.568487 19 O 4.529427 2.416568 2.539179 2.708685 1.465070 20 O 4.778291 2.880205 2.483510 3.364790 2.296327 11 12 13 14 15 11 H 0.000000 12 C 2.160325 0.000000 13 H 3.063445 1.089715 0.000000 14 H 2.511422 1.087510 1.759542 0.000000 15 H 2.486779 1.088893 1.774059 1.774333 0.000000 16 O 3.465411 3.133169 3.373881 2.488806 4.124009 17 O 4.345241 3.468058 3.240405 3.020334 4.517607 18 H 5.149111 4.390939 4.184850 3.840425 5.425114 19 O 2.040041 2.367670 2.646551 3.325602 2.580470 20 O 2.420493 3.537480 3.910063 4.379384 3.717717 16 17 18 19 20 16 O 0.000000 17 O 1.424271 0.000000 18 H 1.867641 0.962193 0.000000 19 O 4.485835 4.793600 5.710800 0.000000 20 O 5.182471 5.622569 6.471638 1.298788 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 -0.490162 2.660823 0.436789 2 6 0 -1.177489 1.876072 0.750134 3 1 0 -0.835102 1.480604 1.705913 4 1 0 -2.163433 2.312167 0.897890 5 6 0 -1.228617 0.786862 -0.306320 6 1 0 -1.727988 1.171949 -1.201295 7 6 0 0.138498 0.263305 -0.740221 8 1 0 0.640392 1.078134 -1.264908 9 1 0 -0.003872 -0.547463 -1.455303 10 6 0 1.061366 -0.206802 0.373477 11 1 0 1.197790 0.572350 1.123354 12 6 0 0.684238 -1.523083 1.011859 13 1 0 0.589561 -2.302004 0.255686 14 1 0 -0.277740 -1.422958 1.509104 15 1 0 1.434887 -1.824902 1.740639 16 8 0 -2.064573 -0.219076 0.263291 17 8 0 -2.304562 -1.220156 -0.720982 18 1 0 -3.235173 -1.072230 -0.915652 19 8 0 2.392812 -0.419160 -0.199747 20 8 0 2.976681 0.697817 -0.513287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4912909 0.9654382 0.8314671 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 500.5018070612 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 = 500.4891935735 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000029 -0.000107 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865771210 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 0.000004430 0.000003217 -0.000004728 2 6 0.000009702 -0.000009753 0.000000811 3 1 0.000003573 0.000002245 0.000006796 4 1 -0.000005684 0.000002925 0.000002698 5 6 -0.000015981 -0.000014544 0.000013867 6 1 0.000002433 0.000009618 -0.000011757 7 6 0.000001020 0.000001880 0.000002504 8 1 0.000002490 0.000006305 -0.000003362 9 1 0.000001377 -0.000006233 -0.000004101 10 6 -0.000016998 -0.000015528 0.000008124 11 1 0.000001210 0.000003626 0.000004811 12 6 -0.000007458 -0.000002570 -0.000005346 13 1 -0.000002451 -0.000004562 -0.000001092 14 1 -0.000009255 -0.000000426 0.000007202 15 1 0.000001651 -0.000004710 0.000003768 16 8 0.000015701 0.000014841 -0.000007170 17 8 0.000016759 -0.000001859 0.000006474 18 1 -0.000022521 0.000003162 -0.000008816 19 8 0.000013855 0.000024106 -0.000006386 20 8 0.000006147 -0.000011739 -0.000004296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024106 RMS 0.000008900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026559 RMS 0.000006161 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.64D-08 DEPred=-9.76D-08 R= 5.78D-01 Trust test= 5.78D-01 RLast= 5.11D-03 DXMaxT set to 4.55D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00274 0.00422 0.00515 0.00544 Eigenvalues --- 0.00604 0.01224 0.03432 0.03982 0.04243 Eigenvalues --- 0.04741 0.05013 0.05449 0.05582 0.05658 Eigenvalues --- 0.05716 0.05835 0.07798 0.08126 0.08855 Eigenvalues --- 0.12560 0.15573 0.15791 0.15970 0.16021 Eigenvalues --- 0.16055 0.16158 0.16555 0.17111 0.17571 Eigenvalues --- 0.19714 0.21432 0.24450 0.25149 0.28422 Eigenvalues --- 0.29231 0.29685 0.31234 0.33249 0.33910 Eigenvalues --- 0.34020 0.34184 0.34191 0.34216 0.34247 Eigenvalues --- 0.34290 0.34359 0.34991 0.35909 0.37024 Eigenvalues --- 0.37694 0.43034 0.55406 0.57385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.71129235D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93212 0.11424 -0.04648 -0.01647 0.01659 Iteration 1 RMS(Cart)= 0.00016394 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 0.00001 -0.00001 0.00002 0.00001 2.05837 R2 2.05897 0.00001 -0.00001 0.00001 0.00001 2.05897 R3 2.05633 0.00001 -0.00001 0.00002 0.00002 2.05634 R4 2.86908 0.00000 0.00000 0.00000 0.00000 2.86908 R5 2.06892 0.00001 -0.00001 0.00003 0.00002 2.06894 R6 2.88540 0.00000 -0.00002 0.00001 -0.00001 2.88539 R7 2.69588 -0.00002 -0.00001 -0.00003 -0.00005 2.69584 R8 2.06243 0.00001 -0.00001 0.00002 0.00002 2.06245 R9 2.06054 0.00001 -0.00001 0.00002 0.00001 2.06056 R10 2.87401 0.00000 -0.00001 0.00000 0.00000 2.87400 R11 2.05972 0.00001 -0.00001 0.00002 0.00001 2.05973 R12 2.85490 0.00001 0.00001 0.00001 0.00002 2.85491 R13 2.76858 0.00002 0.00000 0.00006 0.00006 2.76864 R14 2.05926 0.00000 -0.00001 0.00001 0.00000 2.05927 R15 2.05510 0.00001 -0.00001 0.00003 0.00002 2.05512 R16 2.05771 0.00001 -0.00001 0.00002 0.00001 2.05772 R17 2.69148 0.00000 0.00000 0.00002 0.00002 2.69150 R18 1.81828 0.00002 -0.00003 0.00005 0.00002 1.81831 R19 2.45435 0.00000 -0.00003 -0.00001 -0.00004 2.45432 A1 1.89184 0.00000 -0.00001 0.00001 0.00000 1.89184 A2 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A3 1.91552 -0.00001 0.00000 -0.00005 -0.00005 1.91548 A4 1.88712 0.00000 0.00000 -0.00001 0.00000 1.88711 A5 1.93970 0.00001 0.00001 0.00005 0.00006 1.93976 A6 1.92995 0.00000 0.00000 0.00000 -0.00001 1.92994 A7 1.90905 0.00000 0.00001 -0.00002 0.00000 1.90905 A8 1.99718 -0.00001 -0.00002 -0.00003 -0.00006 1.99712 A9 1.82117 0.00000 0.00000 0.00002 0.00002 1.82119 A10 1.87203 0.00000 0.00001 -0.00002 -0.00001 1.87201 A11 1.88298 0.00000 0.00001 0.00005 0.00005 1.88303 A12 1.97833 0.00000 -0.00001 0.00002 0.00000 1.97833 A13 1.86749 0.00000 -0.00003 0.00002 -0.00001 1.86748 A14 1.90119 0.00001 0.00001 0.00002 0.00004 1.90123 A15 2.02774 -0.00001 -0.00001 -0.00001 -0.00001 2.02772 A16 1.87539 0.00000 0.00000 0.00000 0.00000 1.87539 A17 1.87945 0.00000 0.00000 0.00000 0.00000 1.87945 A18 1.90670 0.00000 0.00002 -0.00003 -0.00002 1.90668 A19 1.93777 0.00000 -0.00001 0.00000 -0.00001 1.93776 A20 2.01227 0.00000 0.00000 0.00001 0.00001 2.01228 A21 1.88573 -0.00001 0.00000 -0.00004 -0.00004 1.88569 A22 1.94267 0.00000 0.00000 0.00000 0.00000 1.94267 A23 1.83283 0.00000 0.00000 -0.00003 -0.00003 1.83280 A24 1.83994 0.00001 0.00002 0.00005 0.00007 1.84001 A25 1.92970 0.00000 -0.00001 0.00003 0.00002 1.92973 A26 1.91113 0.00000 0.00001 0.00000 0.00001 1.91115 A27 1.93074 0.00000 0.00001 -0.00002 -0.00001 1.93073 A28 1.88204 0.00000 0.00000 0.00000 0.00000 1.88203 A29 1.90307 0.00000 0.00000 0.00000 -0.00001 1.90307 A30 1.90635 0.00000 0.00000 -0.00001 -0.00002 1.90634 A31 1.89486 0.00001 -0.00001 0.00003 0.00001 1.89487 A32 1.76678 0.00001 0.00001 0.00002 0.00003 1.76680 A33 1.95880 0.00003 0.00002 0.00009 0.00010 1.95891 D1 -1.21063 0.00000 0.00003 0.00041 0.00044 -1.21019 D2 0.88982 0.00000 0.00004 0.00035 0.00039 0.89021 D3 3.06166 0.00000 0.00001 0.00036 0.00037 3.06203 D4 2.98014 0.00000 0.00003 0.00040 0.00043 2.98057 D5 -1.20259 0.00000 0.00004 0.00034 0.00038 -1.20221 D6 0.96924 0.00000 0.00002 0.00035 0.00036 0.96961 D7 0.88414 0.00000 0.00003 0.00038 0.00040 0.88455 D8 2.98460 0.00000 0.00003 0.00031 0.00035 2.98495 D9 -1.12675 0.00000 0.00001 0.00032 0.00033 -1.12642 D10 -1.17275 0.00000 0.00009 -0.00002 0.00007 -1.17268 D11 3.08806 0.00000 0.00010 -0.00004 0.00005 3.08811 D12 0.92658 0.00000 0.00007 -0.00001 0.00006 0.92664 D13 0.94816 0.00000 0.00010 -0.00008 0.00002 0.94818 D14 -1.07421 0.00000 0.00011 -0.00011 0.00001 -1.07421 D15 3.04750 0.00000 0.00008 -0.00007 0.00001 3.04751 D16 3.02467 0.00000 0.00011 -0.00003 0.00008 3.02475 D17 1.00230 0.00000 0.00012 -0.00005 0.00007 1.00236 D18 -1.15918 0.00000 0.00009 -0.00002 0.00007 -1.15911 D19 3.02262 0.00001 -0.00003 0.00015 0.00012 3.02274 D20 0.99349 0.00000 -0.00005 0.00015 0.00009 0.99358 D21 -1.07671 0.00000 -0.00006 0.00013 0.00007 -1.07664 D22 -0.95058 0.00000 0.00017 -0.00019 -0.00002 -0.95060 D23 1.27907 0.00000 0.00016 -0.00018 -0.00002 1.27906 D24 -2.95163 0.00001 0.00019 -0.00014 0.00005 -2.95159 D25 1.14231 0.00000 0.00013 -0.00017 -0.00003 1.14228 D26 -2.91122 0.00000 0.00012 -0.00016 -0.00003 -2.91125 D27 -0.85874 0.00000 0.00015 -0.00012 0.00003 -0.85871 D28 -3.10920 0.00000 0.00014 -0.00019 -0.00004 -3.10925 D29 -0.87955 0.00000 0.00013 -0.00018 -0.00004 -0.87959 D30 1.17293 0.00000 0.00016 -0.00014 0.00002 1.17295 D31 0.95349 0.00000 0.00008 -0.00025 -0.00017 0.95332 D32 -1.11777 0.00000 0.00008 -0.00027 -0.00019 -1.11796 D33 3.06347 0.00000 0.00008 -0.00024 -0.00017 3.06331 D34 -3.10250 0.00000 0.00007 -0.00024 -0.00017 -3.10267 D35 1.10942 0.00000 0.00007 -0.00026 -0.00019 1.10923 D36 -0.99252 0.00000 0.00006 -0.00023 -0.00017 -0.99269 D37 -1.12453 0.00000 0.00007 -0.00024 -0.00017 -1.12470 D38 3.08740 0.00000 0.00007 -0.00026 -0.00019 3.08721 D39 0.98545 0.00000 0.00007 -0.00023 -0.00017 0.98529 D40 1.23861 0.00000 -0.00009 -0.00021 -0.00030 1.23831 D41 -0.83063 0.00000 -0.00007 -0.00018 -0.00025 -0.83088 D42 -2.88419 0.00000 -0.00008 -0.00019 -0.00027 -2.88446 D43 -1.91705 0.00000 -0.00003 0.00002 -0.00001 -1.91705 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000760 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.034526D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5269 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4266 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0914 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5209 -DE/DX = 0.0 ! ! R11 R(10,11) 1.09 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5107 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4651 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4243 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2988 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3946 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7881 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7515 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.124 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1364 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.578 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3805 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.43 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.3455 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2593 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.8867 -DE/DX = 0.0 ! ! A12 A(7,5,16) 113.3497 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.9993 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.9302 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.1808 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.4518 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.6843 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.246 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0258 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.2947 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.0443 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.3067 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.0137 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.4207 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.5638 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.6235 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8327 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0381 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.226 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5676 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2288 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2312 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -69.3643 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 50.9831 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 175.42 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 170.7493 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -68.9034 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 55.5336 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 50.6577 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 171.005 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -64.558 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -67.1937 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 176.9328 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 53.0892 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 54.3257 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -61.5478 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 174.6086 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 173.3008 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 57.4273 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -66.4163 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 173.1834 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 56.9229 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -61.6907 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -54.4641 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 73.2854 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -169.1161 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 65.4498 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -166.8007 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -49.2022 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -178.1442 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -50.3946 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 67.2038 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 54.6308 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.0435 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 175.524 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -177.7604 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 63.5652 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -56.8673 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -64.4308 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 176.8948 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 56.4623 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 70.9673 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -47.5914 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -165.2518 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -109.8388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.485202 2.637505 0.457460 2 6 0 -1.168648 1.848756 0.769251 3 1 0 -0.813744 1.440252 1.714927 4 1 0 -2.152342 2.283069 0.936033 5 6 0 -1.234329 0.774007 -0.301118 6 1 0 -1.745398 1.171347 -1.184052 7 6 0 0.126652 0.256024 -0.760259 8 1 0 0.621882 1.077768 -1.280473 9 1 0 -0.025591 -0.544920 -1.484321 10 6 0 1.064056 -0.229413 0.334564 11 1 0 1.210802 0.539447 1.093065 12 6 0 0.694869 -1.554141 0.959984 13 1 0 0.589782 -2.322695 0.194635 14 1 0 -0.260357 -1.460519 1.471311 15 1 0 1.455020 -1.866030 1.674536 16 8 0 -2.063078 -0.239349 0.265868 17 8 0 -2.316602 -1.226905 -0.728621 18 1 0 -3.249656 -1.076099 -0.908852 19 8 0 2.387655 -0.434325 -0.259175 20 8 0 2.967800 0.686651 -0.565270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089238 0.000000 3 H 1.767082 1.089558 0.000000 4 H 1.770314 1.088162 1.763196 0.000000 5 C 2.146918 1.518251 2.164535 2.156515 0.000000 6 H 2.536193 2.146372 3.056856 2.428227 1.094826 7 C 2.743840 2.560077 2.900566 3.490004 1.526888 8 H 2.584343 2.828743 3.341383 3.749929 2.120595 9 H 3.756273 3.480639 3.846723 4.287039 2.144897 10 C 3.261062 3.081023 2.866935 4.125475 2.587183 11 H 2.771692 2.735129 2.301510 3.791519 2.824435 12 C 4.383491 3.884428 3.436894 4.778217 3.276043 13 H 5.082151 4.563251 4.294292 5.411282 3.628046 14 H 4.227559 3.502739 2.963116 4.228543 3.013840 15 H 5.052482 4.637112 4.010040 5.547384 4.255068 16 O 3.286745 2.326710 2.545912 2.611451 1.426601 17 O 4.437846 3.608477 3.917044 3.888183 2.314676 18 H 4.826994 3.962499 4.376060 3.986440 2.802459 19 O 4.266499 4.349415 4.202389 5.424419 3.818454 20 O 4.095734 4.499071 4.479653 5.569409 4.211329 6 7 8 9 10 6 H 0.000000 7 C 2.126497 0.000000 8 H 2.371090 1.091393 0.000000 9 H 2.448157 1.090392 1.758946 0.000000 10 C 3.487314 1.520859 2.124285 2.143646 0.000000 11 H 3.784664 2.165761 2.504057 3.057358 1.089955 12 C 4.240293 2.561016 3.457155 2.740843 1.510746 13 H 4.422915 2.788566 3.706767 2.521519 2.150894 14 H 4.022813 2.841866 3.846240 3.103095 2.135858 15 H 5.257363 3.492263 4.253486 3.730405 2.151022 16 O 2.047743 2.468451 3.366746 2.703311 3.127904 17 O 2.507051 2.858246 3.775016 2.506974 3.681603 18 H 2.718371 3.632642 4.445902 3.317817 4.568487 19 O 4.529427 2.416568 2.539179 2.708685 1.465070 20 O 4.778291 2.880205 2.483510 3.364790 2.296327 11 12 13 14 15 11 H 0.000000 12 C 2.160325 0.000000 13 H 3.063445 1.089715 0.000000 14 H 2.511422 1.087510 1.759542 0.000000 15 H 2.486779 1.088893 1.774059 1.774333 0.000000 16 O 3.465411 3.133169 3.373881 2.488806 4.124009 17 O 4.345241 3.468058 3.240405 3.020334 4.517607 18 H 5.149111 4.390939 4.184850 3.840425 5.425114 19 O 2.040041 2.367670 2.646551 3.325602 2.580470 20 O 2.420493 3.537480 3.910063 4.379384 3.717717 16 17 18 19 20 16 O 0.000000 17 O 1.424271 0.000000 18 H 1.867641 0.962193 0.000000 19 O 4.485835 4.793600 5.710800 0.000000 20 O 5.182471 5.622569 6.471638 1.298788 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 -0.490162 2.660823 0.436789 2 6 0 -1.177489 1.876072 0.750134 3 1 0 -0.835102 1.480604 1.705913 4 1 0 -2.163433 2.312167 0.897890 5 6 0 -1.228617 0.786862 -0.306320 6 1 0 -1.727988 1.171949 -1.201295 7 6 0 0.138498 0.263305 -0.740221 8 1 0 0.640392 1.078134 -1.264908 9 1 0 -0.003872 -0.547463 -1.455303 10 6 0 1.061366 -0.206802 0.373477 11 1 0 1.197790 0.572350 1.123354 12 6 0 0.684238 -1.523083 1.011859 13 1 0 0.589561 -2.302004 0.255686 14 1 0 -0.277740 -1.422958 1.509104 15 1 0 1.434887 -1.824902 1.740639 16 8 0 -2.064573 -0.219076 0.263291 17 8 0 -2.304562 -1.220156 -0.720982 18 1 0 -3.235173 -1.072230 -0.915652 19 8 0 2.392812 -0.419160 -0.199747 20 8 0 2.976681 0.697817 -0.513287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4912909 0.9654382 0.8314671 ********************************************************************** 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 -- -19.36754 -19.32272 -19.32035 -19.31670 -10.35679 Alpha occ. eigenvalues -- -10.35379 -10.29379 -10.29215 -10.28127 -1.30315 Alpha occ. eigenvalues -- -1.24714 -1.03280 -0.98770 -0.89092 -0.84479 Alpha occ. eigenvalues -- -0.80517 -0.72777 -0.68365 -0.63551 -0.62472 Alpha occ. eigenvalues -- -0.60179 -0.58399 -0.56733 -0.56377 -0.53035 Alpha occ. eigenvalues -- -0.52007 -0.49583 -0.48903 -0.48380 -0.46635 Alpha occ. eigenvalues -- -0.45649 -0.43943 -0.42515 -0.40042 -0.37103 Alpha occ. eigenvalues -- -0.36208 -0.35464 Alpha virt. eigenvalues -- 0.02521 0.03439 0.03722 0.04351 0.05319 Alpha virt. eigenvalues -- 0.05575 0.05890 0.06101 0.06987 0.07820 Alpha virt. eigenvalues -- 0.08304 0.09485 0.09862 0.10931 0.11259 Alpha virt. eigenvalues -- 0.11561 0.12003 0.12696 0.12925 0.13322 Alpha virt. eigenvalues -- 0.13369 0.14097 0.14496 0.14959 0.15411 Alpha virt. eigenvalues -- 0.15676 0.15793 0.16438 0.17215 0.17505 Alpha virt. eigenvalues -- 0.17684 0.18724 0.19042 0.20139 0.20198 Alpha virt. eigenvalues -- 0.21130 0.21855 0.22455 0.22624 0.23235 Alpha virt. eigenvalues -- 0.23658 0.23901 0.24756 0.25014 0.25130 Alpha virt. eigenvalues -- 0.26180 0.27129 0.27196 0.27823 0.28066 Alpha virt. eigenvalues -- 0.28803 0.29148 0.29479 0.30195 0.30496 Alpha virt. eigenvalues -- 0.31009 0.31320 0.31811 0.32035 0.33131 Alpha virt. eigenvalues -- 0.33273 0.33897 0.34566 0.35701 0.36091 Alpha virt. eigenvalues -- 0.36189 0.36641 0.36755 0.37298 0.38389 Alpha virt. eigenvalues -- 0.38611 0.38844 0.39532 0.39907 0.40312 Alpha virt. eigenvalues -- 0.41081 0.41239 0.41822 0.41925 0.42223 Alpha virt. eigenvalues -- 0.42554 0.42874 0.44178 0.44413 0.44688 Alpha virt. eigenvalues -- 0.45744 0.46332 0.46635 0.47481 0.47604 Alpha virt. eigenvalues -- 0.48638 0.49178 0.49646 0.50223 0.50520 Alpha virt. eigenvalues -- 0.50824 0.51364 0.52280 0.52858 0.53264 Alpha virt. eigenvalues -- 0.53699 0.54749 0.55099 0.55708 0.56005 Alpha virt. eigenvalues -- 0.56470 0.56955 0.57877 0.58147 0.58602 Alpha virt. eigenvalues -- 0.58949 0.59857 0.60551 0.60778 0.62101 Alpha virt. eigenvalues -- 0.62288 0.63091 0.63689 0.64426 0.65173 Alpha virt. eigenvalues -- 0.66388 0.66972 0.67455 0.67640 0.69215 Alpha virt. eigenvalues -- 0.70168 0.70948 0.71778 0.73052 0.73254 Alpha virt. eigenvalues -- 0.74019 0.74758 0.75989 0.76512 0.76981 Alpha virt. eigenvalues -- 0.77523 0.78034 0.78402 0.79420 0.79975 Alpha virt. eigenvalues -- 0.80485 0.81344 0.81809 0.82573 0.82875 Alpha virt. eigenvalues -- 0.83904 0.84710 0.85530 0.86444 0.86493 Alpha virt. eigenvalues -- 0.86956 0.87412 0.88115 0.88190 0.88957 Alpha virt. eigenvalues -- 0.89272 0.90336 0.90931 0.91156 0.92064 Alpha virt. eigenvalues -- 0.92332 0.93900 0.94521 0.95355 0.96025 Alpha virt. eigenvalues -- 0.96497 0.96565 0.96891 0.98414 0.98651 Alpha virt. eigenvalues -- 0.99299 0.99483 0.99883 1.00798 1.01172 Alpha virt. eigenvalues -- 1.01762 1.03059 1.03393 1.03735 1.04483 Alpha virt. eigenvalues -- 1.04750 1.05424 1.06264 1.06987 1.07961 Alpha virt. eigenvalues -- 1.09095 1.09419 1.10058 1.10410 1.11816 Alpha virt. eigenvalues -- 1.11880 1.12550 1.13950 1.14881 1.15266 Alpha virt. eigenvalues -- 1.15798 1.16619 1.16932 1.17344 1.18217 Alpha virt. eigenvalues -- 1.19199 1.20862 1.20972 1.21865 1.22124 Alpha virt. eigenvalues -- 1.23227 1.23662 1.24392 1.25117 1.26591 Alpha virt. eigenvalues -- 1.27749 1.28082 1.28876 1.30407 1.31396 Alpha virt. eigenvalues -- 1.31740 1.31864 1.33348 1.34160 1.34738 Alpha virt. eigenvalues -- 1.35893 1.37004 1.37619 1.38279 1.39795 Alpha virt. eigenvalues -- 1.40074 1.40587 1.42020 1.42493 1.43355 Alpha virt. eigenvalues -- 1.44698 1.45026 1.45728 1.46982 1.47802 Alpha virt. eigenvalues -- 1.48222 1.48829 1.49337 1.49821 1.51257 Alpha virt. eigenvalues -- 1.51920 1.52769 1.53137 1.53951 1.54853 Alpha virt. eigenvalues -- 1.55889 1.56834 1.57089 1.57779 1.58619 Alpha virt. eigenvalues -- 1.59647 1.60088 1.61022 1.61367 1.62660 Alpha virt. eigenvalues -- 1.63395 1.63760 1.64642 1.65422 1.65813 Alpha virt. eigenvalues -- 1.66737 1.68354 1.68419 1.68999 1.69977 Alpha virt. eigenvalues -- 1.71133 1.71369 1.72626 1.73617 1.74263 Alpha virt. eigenvalues -- 1.74650 1.75445 1.76807 1.77524 1.77744 Alpha virt. eigenvalues -- 1.78466 1.79202 1.80606 1.81139 1.81491 Alpha virt. eigenvalues -- 1.81802 1.83820 1.84938 1.85497 1.86246 Alpha virt. eigenvalues -- 1.86639 1.88065 1.88426 1.89052 1.90720 Alpha virt. eigenvalues -- 1.91218 1.93655 1.93892 1.94735 1.94901 Alpha virt. eigenvalues -- 1.95746 1.95998 1.98630 1.99823 2.00111 Alpha virt. eigenvalues -- 2.01196 2.01489 2.03637 2.04965 2.05794 Alpha virt. eigenvalues -- 2.07000 2.08375 2.08521 2.09447 2.09890 Alpha virt. eigenvalues -- 2.12171 2.12945 2.13404 2.14230 2.14755 Alpha virt. eigenvalues -- 2.15903 2.16106 2.17062 2.18460 2.19183 Alpha virt. eigenvalues -- 2.20953 2.21114 2.22451 2.24083 2.25311 Alpha virt. eigenvalues -- 2.27028 2.27682 2.27982 2.28508 2.30434 Alpha virt. eigenvalues -- 2.31152 2.31452 2.33555 2.34919 2.35304 Alpha virt. eigenvalues -- 2.36472 2.38010 2.38498 2.39933 2.41710 Alpha virt. eigenvalues -- 2.44154 2.44998 2.45844 2.47792 2.49638 Alpha virt. eigenvalues -- 2.50720 2.53049 2.54588 2.55470 2.56862 Alpha virt. eigenvalues -- 2.57472 2.58825 2.60547 2.62704 2.64154 Alpha virt. eigenvalues -- 2.67248 2.68082 2.69263 2.71386 2.74250 Alpha virt. eigenvalues -- 2.75303 2.76570 2.77397 2.79213 2.80912 Alpha virt. eigenvalues -- 2.82242 2.83217 2.86673 2.87724 2.89446 Alpha virt. eigenvalues -- 2.90587 2.93830 2.95954 2.98546 3.00342 Alpha virt. eigenvalues -- 3.02036 3.02914 3.04946 3.05837 3.09930 Alpha virt. eigenvalues -- 3.12886 3.15971 3.17430 3.19362 3.19938 Alpha virt. eigenvalues -- 3.22427 3.22898 3.25368 3.26078 3.28125 Alpha virt. eigenvalues -- 3.29925 3.31638 3.32913 3.34122 3.36612 Alpha virt. eigenvalues -- 3.36737 3.39570 3.40412 3.41751 3.42979 Alpha virt. eigenvalues -- 3.45251 3.46767 3.47642 3.48689 3.50263 Alpha virt. eigenvalues -- 3.51940 3.52334 3.54632 3.55669 3.55820 Alpha virt. eigenvalues -- 3.56333 3.58823 3.60239 3.62033 3.62872 Alpha virt. eigenvalues -- 3.63849 3.65605 3.66827 3.67361 3.69215 Alpha virt. eigenvalues -- 3.71401 3.71598 3.72940 3.74315 3.74853 Alpha virt. eigenvalues -- 3.76410 3.78300 3.79763 3.80246 3.80826 Alpha virt. eigenvalues -- 3.81836 3.82344 3.84356 3.85913 3.87721 Alpha virt. eigenvalues -- 3.89100 3.90677 3.91178 3.93106 3.94177 Alpha virt. eigenvalues -- 3.95363 3.96504 3.98009 3.99901 4.01992 Alpha virt. eigenvalues -- 4.03672 4.04257 4.05332 4.06051 4.07322 Alpha virt. eigenvalues -- 4.08007 4.09937 4.10984 4.12414 4.14021 Alpha virt. eigenvalues -- 4.15589 4.15951 4.16386 4.17644 4.18264 Alpha virt. eigenvalues -- 4.19633 4.21650 4.23587 4.23981 4.27801 Alpha virt. eigenvalues -- 4.28904 4.31257 4.32880 4.34105 4.34954 Alpha virt. eigenvalues -- 4.37319 4.38521 4.39924 4.43148 4.43738 Alpha virt. eigenvalues -- 4.45246 4.46335 4.47357 4.49308 4.51296 Alpha virt. eigenvalues -- 4.51788 4.54261 4.54732 4.55899 4.57892 Alpha virt. eigenvalues -- 4.59847 4.61373 4.62690 4.65051 4.66224 Alpha virt. eigenvalues -- 4.67328 4.68901 4.69268 4.71168 4.72039 Alpha virt. eigenvalues -- 4.73223 4.75305 4.76310 4.78050 4.79749 Alpha virt. eigenvalues -- 4.81434 4.82369 4.84608 4.87102 4.87679 Alpha virt. eigenvalues -- 4.90253 4.94474 4.96095 4.98095 4.99781 Alpha virt. eigenvalues -- 5.00347 5.00820 5.02417 5.05302 5.07218 Alpha virt. eigenvalues -- 5.07775 5.08505 5.09588 5.11461 5.12456 Alpha virt. eigenvalues -- 5.14633 5.16477 5.17696 5.19328 5.20406 Alpha virt. eigenvalues -- 5.23146 5.23569 5.25171 5.26925 5.27445 Alpha virt. eigenvalues -- 5.28412 5.29269 5.33509 5.35824 5.35944 Alpha virt. eigenvalues -- 5.38093 5.40372 5.42503 5.42721 5.49059 Alpha virt. eigenvalues -- 5.50350 5.52011 5.53778 5.58367 5.60149 Alpha virt. eigenvalues -- 5.63890 5.65143 5.66084 5.67352 5.72584 Alpha virt. eigenvalues -- 5.76216 5.81675 5.84374 5.86991 5.90604 Alpha virt. eigenvalues -- 5.91188 5.92624 5.94924 5.96738 5.98613 Alpha virt. eigenvalues -- 6.00480 6.01973 6.05149 6.08208 6.10398 Alpha virt. eigenvalues -- 6.17251 6.20920 6.22370 6.25266 6.28138 Alpha virt. eigenvalues -- 6.29192 6.32588 6.35615 6.42382 6.44207 Alpha virt. eigenvalues -- 6.45673 6.49853 6.50023 6.52280 6.56517 Alpha virt. eigenvalues -- 6.57066 6.59548 6.62667 6.63290 6.66132 Alpha virt. eigenvalues -- 6.67966 6.68744 6.71063 6.76447 6.78852 Alpha virt. eigenvalues -- 6.79618 6.80585 6.82732 6.89433 6.91618 Alpha virt. eigenvalues -- 6.93542 6.97732 6.99514 7.00350 7.01135 Alpha virt. eigenvalues -- 7.03226 7.09327 7.12267 7.15917 7.20456 Alpha virt. eigenvalues -- 7.22146 7.26484 7.27406 7.29837 7.33467 Alpha virt. eigenvalues -- 7.37777 7.47327 7.48455 7.61628 7.73252 Alpha virt. eigenvalues -- 7.82007 7.82553 7.98338 8.21536 8.33359 Alpha virt. eigenvalues -- 8.36922 13.50203 14.93614 15.27130 15.48822 Alpha virt. eigenvalues -- 17.53669 17.58515 17.72881 18.37652 19.12108 Beta occ. eigenvalues -- -19.35847 -19.32272 -19.32035 -19.30004 -10.35679 Beta occ. eigenvalues -- -10.35414 -10.29354 -10.29215 -10.28125 -1.27459 Beta occ. eigenvalues -- -1.24713 -1.03265 -0.96295 -0.88336 -0.83462 Beta occ. eigenvalues -- -0.80421 -0.72460 -0.67979 -0.63096 -0.61360 Beta occ. eigenvalues -- -0.59846 -0.56280 -0.56139 -0.54598 -0.52126 Beta occ. eigenvalues -- -0.50712 -0.48905 -0.48529 -0.47511 -0.46575 Beta occ. eigenvalues -- -0.45096 -0.43734 -0.41452 -0.40007 -0.36623 Beta occ. eigenvalues -- -0.34291 Beta virt. eigenvalues -- -0.02697 0.02531 0.03463 0.03731 0.04377 Beta virt. eigenvalues -- 0.05392 0.05591 0.05889 0.06151 0.07071 Beta virt. eigenvalues -- 0.07871 0.08390 0.09510 0.09885 0.10952 Beta virt. eigenvalues -- 0.11280 0.11585 0.12044 0.12708 0.12972 Beta virt. eigenvalues -- 0.13361 0.13416 0.14126 0.14538 0.15002 Beta virt. eigenvalues -- 0.15442 0.15757 0.15997 0.16598 0.17306 Beta virt. eigenvalues -- 0.17543 0.17699 0.18759 0.19110 0.20216 Beta virt. eigenvalues -- 0.20291 0.21247 0.21915 0.22526 0.22665 Beta virt. eigenvalues -- 0.23307 0.23876 0.24442 0.24792 0.25071 Beta virt. eigenvalues -- 0.25400 0.26301 0.27229 0.27273 0.27868 Beta virt. eigenvalues -- 0.28337 0.28977 0.29351 0.29681 0.30232 Beta virt. eigenvalues -- 0.30579 0.31100 0.31338 0.31823 0.32085 Beta virt. eigenvalues -- 0.33195 0.33294 0.34022 0.34579 0.35712 Beta virt. eigenvalues -- 0.36144 0.36208 0.36664 0.36798 0.37308 Beta virt. eigenvalues -- 0.38427 0.38628 0.38865 0.39578 0.39936 Beta virt. eigenvalues -- 0.40378 0.41163 0.41260 0.41873 0.41947 Beta virt. eigenvalues -- 0.42252 0.42590 0.42890 0.44190 0.44419 Beta virt. eigenvalues -- 0.44720 0.45830 0.46350 0.46637 0.47495 Beta virt. eigenvalues -- 0.47619 0.48669 0.49247 0.49689 0.50230 Beta virt. eigenvalues -- 0.50539 0.50882 0.51369 0.52289 0.52879 Beta virt. eigenvalues -- 0.53331 0.53735 0.54767 0.55114 0.55741 Beta virt. eigenvalues -- 0.56028 0.56485 0.56976 0.57888 0.58232 Beta virt. eigenvalues -- 0.58629 0.58961 0.59895 0.60571 0.60802 Beta virt. eigenvalues -- 0.62230 0.62300 0.63113 0.63731 0.64466 Beta virt. eigenvalues -- 0.65246 0.66418 0.67103 0.67602 0.67655 Beta virt. eigenvalues -- 0.69275 0.70177 0.70987 0.71853 0.73092 Beta virt. eigenvalues -- 0.73300 0.74086 0.74783 0.76154 0.76596 Beta virt. eigenvalues -- 0.77108 0.77628 0.78416 0.78556 0.79471 Beta virt. eigenvalues -- 0.80123 0.80591 0.81433 0.81898 0.82621 Beta virt. eigenvalues -- 0.83114 0.83979 0.84808 0.85670 0.86495 Beta virt. eigenvalues -- 0.86611 0.86990 0.87459 0.88158 0.88245 Beta virt. eigenvalues -- 0.89020 0.89332 0.90478 0.90968 0.91206 Beta virt. eigenvalues -- 0.92119 0.92370 0.93994 0.94571 0.95427 Beta virt. eigenvalues -- 0.96096 0.96554 0.96687 0.96935 0.98453 Beta virt. eigenvalues -- 0.98793 0.99365 0.99527 0.99940 1.00851 Beta virt. eigenvalues -- 1.01223 1.01817 1.03187 1.03515 1.03901 Beta virt. eigenvalues -- 1.04502 1.04766 1.05462 1.06493 1.07053 Beta virt. eigenvalues -- 1.08061 1.09138 1.09442 1.10112 1.10461 Beta virt. eigenvalues -- 1.11830 1.11930 1.12587 1.14001 1.14994 Beta virt. eigenvalues -- 1.15291 1.15901 1.16654 1.16970 1.17491 Beta virt. eigenvalues -- 1.18243 1.19285 1.20885 1.21116 1.21882 Beta virt. eigenvalues -- 1.22137 1.23273 1.23708 1.24442 1.25150 Beta virt. eigenvalues -- 1.26686 1.27819 1.28105 1.28901 1.30428 Beta virt. eigenvalues -- 1.31455 1.31778 1.31948 1.33545 1.34203 Beta virt. eigenvalues -- 1.34810 1.36106 1.37026 1.37725 1.38344 Beta virt. eigenvalues -- 1.39819 1.40171 1.40640 1.42052 1.42596 Beta virt. eigenvalues -- 1.43431 1.44783 1.45082 1.45803 1.47073 Beta virt. eigenvalues -- 1.47856 1.48306 1.49074 1.49659 1.49864 Beta virt. eigenvalues -- 1.51438 1.51950 1.52853 1.53192 1.54034 Beta virt. eigenvalues -- 1.54874 1.56012 1.56872 1.57143 1.57814 Beta virt. eigenvalues -- 1.58691 1.59681 1.60148 1.61057 1.61428 Beta virt. eigenvalues -- 1.62736 1.63447 1.63811 1.64702 1.65499 Beta virt. eigenvalues -- 1.65829 1.66759 1.68401 1.68461 1.69053 Beta virt. eigenvalues -- 1.70148 1.71228 1.71450 1.72669 1.73666 Beta virt. eigenvalues -- 1.74289 1.74691 1.75580 1.76884 1.77563 Beta virt. eigenvalues -- 1.77836 1.78585 1.79242 1.80638 1.81250 Beta virt. eigenvalues -- 1.81548 1.81841 1.83863 1.85080 1.85631 Beta virt. eigenvalues -- 1.86283 1.86672 1.88120 1.88511 1.89119 Beta virt. eigenvalues -- 1.90816 1.91359 1.93722 1.93979 1.94920 Beta virt. eigenvalues -- 1.95017 1.95902 1.96090 1.98963 2.00033 Beta virt. eigenvalues -- 2.00345 2.01290 2.01529 2.03806 2.05203 Beta virt. eigenvalues -- 2.05837 2.07242 2.08780 2.09022 2.09563 Beta virt. eigenvalues -- 2.10392 2.12429 2.13148 2.13711 2.14507 Beta virt. eigenvalues -- 2.15428 2.16076 2.16465 2.17413 2.18850 Beta virt. eigenvalues -- 2.19383 2.21284 2.21391 2.22991 2.24696 Beta virt. eigenvalues -- 2.25761 2.27217 2.27884 2.28115 2.28941 Beta virt. eigenvalues -- 2.30680 2.31417 2.31777 2.33705 2.35068 Beta virt. eigenvalues -- 2.35593 2.36771 2.38179 2.38640 2.40122 Beta virt. eigenvalues -- 2.42029 2.44278 2.45338 2.46122 2.47996 Beta virt. eigenvalues -- 2.49830 2.51081 2.53427 2.54832 2.55628 Beta virt. eigenvalues -- 2.56974 2.57705 2.58871 2.60752 2.62911 Beta virt. eigenvalues -- 2.64561 2.67357 2.68403 2.69418 2.71824 Beta virt. eigenvalues -- 2.74454 2.75560 2.76695 2.77570 2.79540 Beta virt. eigenvalues -- 2.81163 2.82390 2.83388 2.86987 2.87977 Beta virt. eigenvalues -- 2.89686 2.90918 2.94003 2.96128 2.98730 Beta virt. eigenvalues -- 3.00575 3.02421 3.03068 3.05171 3.06235 Beta virt. eigenvalues -- 3.10163 3.12959 3.16087 3.17468 3.19533 Beta virt. eigenvalues -- 3.20054 3.22468 3.23196 3.25594 3.26987 Beta virt. eigenvalues -- 3.28329 3.30600 3.31806 3.33000 3.34225 Beta virt. eigenvalues -- 3.36654 3.36822 3.39717 3.40524 3.42320 Beta virt. eigenvalues -- 3.43203 3.45356 3.46833 3.47717 3.48731 Beta virt. eigenvalues -- 3.50331 3.51984 3.52387 3.54800 3.55713 Beta virt. eigenvalues -- 3.55927 3.56347 3.58882 3.60271 3.62113 Beta virt. eigenvalues -- 3.62905 3.63917 3.65640 3.66921 3.67401 Beta virt. eigenvalues -- 3.69255 3.71432 3.71623 3.72992 3.74348 Beta virt. eigenvalues -- 3.74895 3.76455 3.78314 3.79790 3.80301 Beta virt. eigenvalues -- 3.80878 3.81884 3.82409 3.84437 3.85954 Beta virt. eigenvalues -- 3.87758 3.89200 3.90701 3.91380 3.93151 Beta virt. eigenvalues -- 3.94237 3.95425 3.96583 3.98053 3.99988 Beta virt. eigenvalues -- 4.02088 4.03803 4.04304 4.05399 4.06080 Beta virt. eigenvalues -- 4.07447 4.08102 4.10003 4.11040 4.12479 Beta virt. eigenvalues -- 4.14107 4.15692 4.16003 4.16455 4.17834 Beta virt. eigenvalues -- 4.18460 4.19706 4.21902 4.23658 4.24016 Beta virt. eigenvalues -- 4.27913 4.29014 4.31372 4.33068 4.34395 Beta virt. eigenvalues -- 4.35328 4.37595 4.38783 4.40312 4.43706 Beta virt. eigenvalues -- 4.44001 4.45852 4.47161 4.47496 4.49397 Beta virt. eigenvalues -- 4.51480 4.52104 4.54509 4.54881 4.56056 Beta virt. eigenvalues -- 4.58060 4.59905 4.61457 4.63007 4.65176 Beta virt. eigenvalues -- 4.66428 4.67545 4.69081 4.69339 4.71290 Beta virt. eigenvalues -- 4.72177 4.73719 4.75643 4.76500 4.78602 Beta virt. eigenvalues -- 4.80365 4.81604 4.82471 4.84832 4.87680 Beta virt. eigenvalues -- 4.87862 4.90359 4.94648 4.96164 4.98158 Beta virt. eigenvalues -- 4.99850 5.00425 5.00933 5.02546 5.05340 Beta virt. eigenvalues -- 5.07239 5.07853 5.08570 5.09626 5.11485 Beta virt. eigenvalues -- 5.12540 5.14686 5.16518 5.17775 5.19459 Beta virt. eigenvalues -- 5.20436 5.23207 5.23621 5.25245 5.26975 Beta virt. eigenvalues -- 5.27481 5.28446 5.29330 5.33553 5.35852 Beta virt. eigenvalues -- 5.36057 5.38156 5.40431 5.42545 5.42746 Beta virt. eigenvalues -- 5.49108 5.50388 5.52086 5.53810 5.58448 Beta virt. eigenvalues -- 5.60205 5.63973 5.65293 5.66156 5.67440 Beta virt. eigenvalues -- 5.72659 5.76825 5.81857 5.84526 5.87164 Beta virt. eigenvalues -- 5.90751 5.91923 5.93333 5.95309 5.97213 Beta virt. eigenvalues -- 5.99068 6.01067 6.02580 6.05345 6.08780 Beta virt. eigenvalues -- 6.10871 6.17277 6.22923 6.24885 6.28456 Beta virt. eigenvalues -- 6.29098 6.30432 6.33023 6.36255 6.42641 Beta virt. eigenvalues -- 6.44500 6.45928 6.50446 6.51721 6.54498 Beta virt. eigenvalues -- 6.56713 6.57589 6.59865 6.63114 6.64875 Beta virt. eigenvalues -- 6.68150 6.68522 6.69845 6.71535 6.76948 Beta virt. eigenvalues -- 6.80580 6.81639 6.84392 6.85552 6.89623 Beta virt. eigenvalues -- 6.92784 6.93865 6.99446 7.00900 7.02125 Beta virt. eigenvalues -- 7.02725 7.03849 7.09379 7.12417 7.19320 Beta virt. eigenvalues -- 7.22110 7.22887 7.27471 7.27674 7.32394 Beta virt. eigenvalues -- 7.33477 7.39260 7.48433 7.50480 7.61634 Beta virt. eigenvalues -- 7.73260 7.82017 7.83560 7.99560 8.21540 Beta virt. eigenvalues -- 8.34377 8.36929 13.53090 14.94485 15.27603 Beta virt. eigenvalues -- 15.48912 17.53664 17.58520 17.72890 18.37656 Beta virt. eigenvalues -- 19.12118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.335916 0.350542 0.000574 -0.019073 0.013622 0.009114 2 C 0.350542 6.095811 0.317718 0.501567 -0.222035 -0.147483 3 H 0.000574 0.317718 0.429412 -0.027907 0.016177 -0.009420 4 H -0.019073 0.501567 -0.027907 0.492494 -0.077333 -0.060753 5 C 0.013622 -0.222035 0.016177 -0.077333 5.741581 0.409861 6 H 0.009114 -0.147483 -0.009420 -0.060753 0.409861 0.685566 7 C 0.014830 0.050468 -0.045521 -0.023047 -0.146067 -0.084112 8 H -0.011913 0.055280 0.002020 0.009716 -0.071736 -0.052448 9 H 0.009623 0.015121 0.005712 -0.000808 -0.156804 -0.054238 10 C -0.005048 -0.077434 -0.020951 0.014999 0.182153 0.000879 11 H -0.000498 0.017851 -0.010059 0.003490 0.008639 0.000714 12 C 0.001167 0.008238 0.005433 -0.000076 -0.017680 0.002902 13 H -0.000146 -0.004189 -0.002051 0.000292 0.018656 0.000524 14 H 0.000239 0.008936 0.002240 0.000578 -0.029103 -0.001711 15 H -0.000110 0.000015 0.001051 -0.000211 -0.001150 0.000709 16 O -0.005958 0.074904 0.020200 0.020523 -0.038678 -0.176485 17 O 0.000497 0.017759 -0.001918 0.001870 -0.107437 0.009438 18 H -0.000077 -0.012429 -0.001797 -0.001128 0.010246 0.016306 19 O 0.000421 0.003347 0.002566 -0.000185 -0.015138 -0.001281 20 O 0.000252 0.000068 -0.000647 -0.001223 0.004319 0.004635 7 8 9 10 11 12 1 H 0.014830 -0.011913 0.009623 -0.005048 -0.000498 0.001167 2 C 0.050468 0.055280 0.015121 -0.077434 0.017851 0.008238 3 H -0.045521 0.002020 0.005712 -0.020951 -0.010059 0.005433 4 H -0.023047 0.009716 -0.000808 0.014999 0.003490 -0.000076 5 C -0.146067 -0.071736 -0.156804 0.182153 0.008639 -0.017680 6 H -0.084112 -0.052448 -0.054238 0.000879 0.000714 0.002902 7 C 6.102273 0.336755 0.423192 -0.210013 -0.043758 0.012725 8 H 0.336755 0.745433 -0.146452 -0.127057 -0.034353 0.023553 9 H 0.423192 -0.146452 0.856298 -0.078647 0.013476 -0.044726 10 C -0.210013 -0.127057 -0.078647 5.948566 0.275243 -0.191346 11 H -0.043758 -0.034353 0.013476 0.275243 0.617777 -0.084955 12 C 0.012725 0.023553 -0.044726 -0.191346 -0.084955 6.068935 13 H -0.045017 0.001546 -0.033539 0.011178 -0.004062 0.387210 14 H 0.003897 -0.000304 0.012152 0.013248 0.019275 0.314441 15 H 0.003486 0.005099 -0.008815 -0.055285 -0.054366 0.485240 16 O 0.049408 -0.011492 0.024815 -0.030097 0.004064 -0.027020 17 O -0.008690 0.036232 -0.074281 0.005751 -0.005912 0.010923 18 H 0.014464 -0.002671 0.003254 0.001396 0.000367 0.000537 19 O 0.065658 0.019732 0.013425 -0.152967 -0.077001 0.040898 20 O 0.058552 -0.030316 -0.010968 -0.126977 0.056163 -0.014717 13 14 15 16 17 18 1 H -0.000146 0.000239 -0.000110 -0.005958 0.000497 -0.000077 2 C -0.004189 0.008936 0.000015 0.074904 0.017759 -0.012429 3 H -0.002051 0.002240 0.001051 0.020200 -0.001918 -0.001797 4 H 0.000292 0.000578 -0.000211 0.020523 0.001870 -0.001128 5 C 0.018656 -0.029103 -0.001150 -0.038678 -0.107437 0.010246 6 H 0.000524 -0.001711 0.000709 -0.176485 0.009438 0.016306 7 C -0.045017 0.003897 0.003486 0.049408 -0.008690 0.014464 8 H 0.001546 -0.000304 0.005099 -0.011492 0.036232 -0.002671 9 H -0.033539 0.012152 -0.008815 0.024815 -0.074281 0.003254 10 C 0.011178 0.013248 -0.055285 -0.030097 0.005751 0.001396 11 H -0.004062 0.019275 -0.054366 0.004064 -0.005912 0.000367 12 C 0.387210 0.314441 0.485240 -0.027020 0.010923 0.000537 13 H 0.427238 -0.003192 -0.022759 0.003748 -0.008215 0.000619 14 H -0.003192 0.345657 -0.034951 0.016012 -0.001179 -0.000811 15 H -0.022759 -0.034951 0.506520 -0.006836 0.007235 -0.000318 16 O 0.003748 0.016012 -0.006836 8.767103 -0.201851 0.015190 17 O -0.008215 -0.001179 0.007235 -0.201851 8.476253 0.112228 18 H 0.000619 -0.000811 -0.000318 0.015190 0.112228 0.718520 19 O 0.011105 -0.006057 0.032769 0.001607 0.000770 -0.000245 20 O -0.004207 -0.001023 -0.006196 0.000195 -0.000438 0.000056 19 20 1 H 0.000421 0.000252 2 C 0.003347 0.000068 3 H 0.002566 -0.000647 4 H -0.000185 -0.001223 5 C -0.015138 0.004319 6 H -0.001281 0.004635 7 C 0.065658 0.058552 8 H 0.019732 -0.030316 9 H 0.013425 -0.010968 10 C -0.152967 -0.126977 11 H -0.077001 0.056163 12 C 0.040898 -0.014717 13 H 0.011105 -0.004207 14 H -0.006057 -0.001023 15 H 0.032769 -0.006196 16 O 0.001607 0.000195 17 O 0.000770 -0.000438 18 H -0.000245 0.000056 19 O 8.620284 -0.283987 20 O -0.283987 8.749711 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000738 0.000334 0.000375 -0.000465 0.000899 0.000200 2 C 0.000334 0.001593 0.002069 -0.004518 0.000194 0.003516 3 H 0.000375 0.002069 0.005845 -0.006701 0.000687 0.003215 4 H -0.000465 -0.004518 -0.006701 0.012509 -0.003655 -0.007262 5 C 0.000899 0.000194 0.000687 -0.003655 0.008747 0.014723 6 H 0.000200 0.003516 0.003215 -0.007262 0.014723 0.023614 7 C -0.001854 0.003461 0.001495 0.003945 0.021545 -0.009702 8 H -0.000581 -0.002382 -0.002089 0.002500 -0.009298 -0.010224 9 H 0.000081 -0.000969 -0.000571 0.000873 -0.016207 -0.008541 10 C 0.000984 -0.001383 -0.000897 -0.000261 -0.005702 -0.000709 11 H 0.000201 -0.000888 -0.001276 -0.000019 -0.005106 -0.000187 12 C -0.000387 -0.001567 -0.001031 0.001160 -0.003791 -0.002474 13 H -0.000034 -0.000204 -0.000007 -0.000027 -0.002841 -0.000121 14 H -0.000107 -0.000445 -0.000410 0.000300 -0.002170 -0.000940 15 H 0.000026 0.000381 0.000091 0.000034 0.002294 0.000103 16 O -0.000149 -0.000271 -0.000730 0.001513 0.000064 -0.001925 17 O -0.000038 -0.000020 -0.000138 0.000281 -0.000407 -0.001581 18 H 0.000017 0.000048 0.000031 -0.000078 -0.000260 0.000416 19 O -0.000158 -0.000128 -0.000022 0.000046 -0.002617 -0.001354 20 O 0.000295 0.000340 0.000004 0.000030 0.005393 0.001124 7 8 9 10 11 12 1 H -0.001854 -0.000581 0.000081 0.000984 0.000201 -0.000387 2 C 0.003461 -0.002382 -0.000969 -0.001383 -0.000888 -0.001567 3 H 0.001495 -0.002089 -0.000571 -0.000897 -0.001276 -0.001031 4 H 0.003945 0.002500 0.000873 -0.000261 -0.000019 0.001160 5 C 0.021545 -0.009298 -0.016207 -0.005702 -0.005106 -0.003791 6 H -0.009702 -0.010224 -0.008541 -0.000709 -0.000187 -0.002474 7 C 0.005665 -0.017952 -0.011122 0.021399 0.001119 0.000298 8 H -0.017952 0.016064 0.008025 0.007074 0.004913 0.002892 9 H -0.011122 0.008025 0.028537 -0.007300 0.000601 0.000913 10 C 0.021399 0.007074 -0.007300 -0.023565 0.009071 -0.007190 11 H 0.001119 0.004913 0.000601 0.009071 0.003034 -0.003577 12 C 0.000298 0.002892 0.000913 -0.007190 -0.003577 0.015502 13 H 0.004658 0.000938 0.000142 -0.002005 0.000170 0.001495 14 H -0.003225 0.000724 0.001715 0.004121 0.000544 -0.002569 15 H 0.000558 -0.000730 -0.000971 -0.008717 0.000142 0.001607 16 O -0.001010 0.000221 -0.000322 0.001341 0.000186 0.000229 17 O -0.000157 0.000448 0.000937 0.000391 0.000107 0.000006 18 H -0.000080 -0.000041 0.000074 -0.000168 -0.000030 -0.000006 19 O -0.014216 0.004572 0.016712 -0.022050 -0.004583 0.008347 20 O 0.005457 -0.010354 -0.007911 0.019035 -0.003921 -0.002566 13 14 15 16 17 18 1 H -0.000034 -0.000107 0.000026 -0.000149 -0.000038 0.000017 2 C -0.000204 -0.000445 0.000381 -0.000271 -0.000020 0.000048 3 H -0.000007 -0.000410 0.000091 -0.000730 -0.000138 0.000031 4 H -0.000027 0.000300 0.000034 0.001513 0.000281 -0.000078 5 C -0.002841 -0.002170 0.002294 0.000064 -0.000407 -0.000260 6 H -0.000121 -0.000940 0.000103 -0.001925 -0.001581 0.000416 7 C 0.004658 -0.003225 0.000558 -0.001010 -0.000157 -0.000080 8 H 0.000938 0.000724 -0.000730 0.000221 0.000448 -0.000041 9 H 0.000142 0.001715 -0.000971 -0.000322 0.000937 0.000074 10 C -0.002005 0.004121 -0.008717 0.001341 0.000391 -0.000168 11 H 0.000170 0.000544 0.000142 0.000186 0.000107 -0.000030 12 C 0.001495 -0.002569 0.001607 0.000229 0.000006 -0.000006 13 H -0.004533 0.003279 -0.001948 0.000234 0.000111 -0.000046 14 H 0.003279 0.000494 -0.002115 0.000044 -0.000021 0.000077 15 H -0.001948 -0.002115 0.006038 0.000059 -0.000061 0.000003 16 O 0.000234 0.000044 0.000059 0.000435 0.000075 -0.000039 17 O 0.000111 -0.000021 -0.000061 0.000075 0.000025 0.000037 18 H -0.000046 0.000077 0.000003 -0.000039 0.000037 0.000032 19 O -0.000244 -0.000444 0.004203 -0.000065 0.000083 0.000018 20 O -0.000171 0.000171 -0.000180 -0.000046 -0.000046 0.000001 19 20 1 H -0.000158 0.000295 2 C -0.000128 0.000340 3 H -0.000022 0.000004 4 H 0.000046 0.000030 5 C -0.002617 0.005393 6 H -0.001354 0.001124 7 C -0.014216 0.005457 8 H 0.004572 -0.010354 9 H 0.016712 -0.007911 10 C -0.022050 0.019035 11 H -0.004583 -0.003921 12 C 0.008347 -0.002566 13 H -0.000244 -0.000171 14 H -0.000444 0.000171 15 H 0.004203 -0.000180 16 O -0.000065 -0.000046 17 O 0.000083 -0.000046 18 H 0.000018 0.000001 19 O 0.471469 -0.164955 20 O -0.164955 0.860089 Mulliken charges and spin densities: 1 2 1 H 0.306025 0.000376 2 C -1.054054 -0.000839 3 H 0.317167 -0.000059 4 H 0.166215 0.000204 5 C 0.477906 0.002493 6 H 0.447283 0.001889 7 C -0.529484 0.010281 8 H 0.253378 -0.005278 9 H 0.232211 0.004696 10 C 0.622411 -0.016529 11 H 0.297904 0.000501 12 C -0.981681 0.007290 13 H 0.265262 -0.001152 14 H 0.341654 -0.000978 15 H 0.148874 0.000817 16 O -0.499352 -0.000156 17 O -0.269035 0.000033 18 H 0.126293 0.000007 19 O -0.275723 0.294615 20 O -0.393253 0.701790 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.264647 -0.000317 5 C 0.925189 0.004381 7 C -0.043896 0.009699 10 C 0.920315 -0.016028 12 C -0.225891 0.005976 16 O -0.499352 -0.000156 17 O -0.142742 0.000040 19 O -0.275723 0.294615 20 O -0.393253 0.701790 Electronic spatial extent (au): = 1438.3461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4363 Y= 0.7851 Z= 0.2095 Tot= 3.5311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0291 YY= -53.9256 ZZ= -52.9971 XY= -2.4487 XZ= 6.1208 YZ= 0.2198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7118 YY= 1.3916 ZZ= 2.3202 XY= -2.4487 XZ= 6.1208 YZ= 0.2198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.8465 YYY= -1.3288 ZZZ= -3.8226 XYY= -2.4587 XXY= -9.8797 XXZ= -6.4689 XZZ= -0.8831 YZZ= -1.8448 YYZ= -1.2635 XYZ= -2.2118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1036.2849 YYYY= -455.4017 ZZZZ= -225.5390 XXXY= 33.5580 XXXZ= 72.4422 YYYX= 9.5774 YYYZ= 2.3483 ZZZX= 4.0866 ZZZY= 1.8407 XXYY= -249.9038 XXZZ= -205.2462 YYZZ= -111.7378 XXYZ= 13.6872 YYXZ= 2.4788 ZZXY= 6.2701 N-N= 5.004891935735D+02 E-N=-2.167994339192D+03 KE= 4.950193126243D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05537 0.01976 0.01847 2 C(13) -0.00004 -0.04744 -0.01693 -0.01582 3 H(1) 0.00003 0.14768 0.05269 0.04926 4 H(1) 0.00008 0.34479 0.12303 0.11501 5 C(13) -0.00075 -0.84084 -0.30003 -0.28047 6 H(1) 0.00041 1.82999 0.65299 0.61042 7 C(13) 0.00415 4.67034 1.66649 1.55786 8 H(1) -0.00041 -1.84796 -0.65940 -0.61641 9 H(1) -0.00020 -0.88247 -0.31489 -0.29436 10 C(13) -0.01033 -11.61610 -4.14491 -3.87471 11 H(1) 0.00315 14.08800 5.02695 4.69925 12 C(13) 0.00052 0.58321 0.20810 0.19454 13 H(1) -0.00013 -0.59135 -0.21101 -0.19725 14 H(1) -0.00039 -1.75223 -0.62524 -0.58448 15 H(1) -0.00011 -0.47162 -0.16828 -0.15731 16 O(17) 0.00013 -0.07794 -0.02781 -0.02600 17 O(17) 0.00003 -0.02016 -0.00719 -0.00673 18 H(1) 0.00000 0.00678 0.00242 0.00226 19 O(17) 0.04048 -24.53754 -8.75560 -8.18484 20 O(17) 0.03970 -24.06459 -8.58685 -8.02708 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001726 -0.000025 -0.001702 2 Atom 0.002331 -0.001070 -0.001261 3 Atom 0.001752 -0.001282 -0.000470 4 Atom 0.001213 -0.000498 -0.000715 5 Atom 0.005503 -0.002573 -0.002929 6 Atom 0.002534 -0.001347 -0.001187 7 Atom 0.006003 -0.005118 -0.000885 8 Atom 0.013137 -0.005693 -0.007444 9 Atom 0.006081 -0.004047 -0.002034 10 Atom 0.014368 -0.007599 -0.006770 11 Atom 0.005670 -0.007559 0.001888 12 Atom 0.002996 -0.000253 -0.002743 13 Atom 0.001085 0.002418 -0.003502 14 Atom 0.001906 -0.001353 -0.000553 15 Atom -0.002310 0.000523 0.001787 16 Atom 0.001489 -0.000687 -0.000802 17 Atom 0.001801 -0.000677 -0.001124 18 Atom 0.001175 -0.000531 -0.000643 19 Atom -0.411774 -0.862987 1.274761 20 Atom -0.773874 -1.495521 2.269395 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002572 -0.000988 0.000710 2 Atom -0.001598 -0.000993 0.000523 3 Atom -0.001187 -0.001996 0.000680 4 Atom -0.000885 -0.000586 0.000262 5 Atom -0.001361 -0.000237 0.000009 6 Atom -0.000880 0.000636 -0.000229 7 Atom -0.009298 0.011707 -0.013795 8 Atom -0.005271 0.006355 -0.003279 9 Atom 0.002817 0.005132 0.001799 10 Atom 0.000870 -0.009311 -0.003152 11 Atom -0.003451 -0.014645 0.002598 12 Atom 0.007110 -0.004529 -0.003133 13 Atom 0.005916 -0.001560 -0.001862 14 Atom 0.002286 -0.002741 -0.001358 15 Atom 0.003546 -0.003854 -0.005881 16 Atom 0.000530 -0.000620 -0.000533 17 Atom 0.000826 0.000185 -0.000010 18 Atom 0.000414 0.000156 0.000025 19 Atom 0.029790 0.878875 0.112207 20 Atom 0.050454 1.638403 0.170525 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -1.051 -0.375 -0.350 0.1623 -0.1419 0.9765 1 H(1) Bbb -0.0019 -0.996 -0.355 -0.332 0.5857 0.8103 0.0204 Bcc 0.0038 2.046 0.730 0.683 0.7941 -0.5686 -0.2146 Baa -0.0018 -0.237 -0.084 -0.079 0.2292 0.8649 -0.4466 2 C(13) Bbb -0.0015 -0.198 -0.071 -0.066 0.3703 0.3469 0.8617 Bcc 0.0032 0.435 0.155 0.145 0.9002 -0.3629 -0.2407 Baa -0.0017 -0.903 -0.322 -0.301 0.3840 0.9158 0.1179 3 H(1) Bbb -0.0016 -0.875 -0.312 -0.292 0.4108 -0.2838 0.8664 Bcc 0.0033 1.777 0.634 0.593 0.8269 -0.2843 -0.4852 Baa -0.0009 -0.475 -0.170 -0.159 -0.0364 -0.6108 0.7910 4 H(1) Bbb -0.0009 -0.462 -0.165 -0.154 0.4534 0.6952 0.5577 Bcc 0.0018 0.937 0.334 0.312 0.8906 -0.3789 -0.2516 Baa -0.0029 -0.395 -0.141 -0.132 0.0580 0.1893 0.9802 5 C(13) Bbb -0.0028 -0.374 -0.134 -0.125 0.1533 0.9685 -0.1961 Bcc 0.0057 0.769 0.274 0.257 0.9865 -0.1617 -0.0272 Baa -0.0016 -0.836 -0.298 -0.279 0.1534 0.9384 0.3096 6 H(1) Bbb -0.0013 -0.677 -0.242 -0.226 -0.2198 -0.2731 0.9365 Bcc 0.0028 1.513 0.540 0.505 0.9634 -0.2117 0.1644 Baa -0.0170 -2.278 -0.813 -0.760 -0.0379 0.7449 0.6661 7 C(13) Bbb -0.0066 -0.892 -0.318 -0.297 0.7617 0.4530 -0.4633 Bcc 0.0236 3.170 1.131 1.057 0.6468 -0.4898 0.5846 Baa -0.0102 -5.442 -1.942 -1.815 -0.1272 0.4820 0.8669 8 H(1) Bbb -0.0064 -3.388 -1.209 -1.130 0.3607 0.8366 -0.4123 Bcc 0.0165 8.830 3.151 2.945 0.9240 -0.2603 0.2803 Baa -0.0051 -2.727 -0.973 -0.910 0.0566 0.8180 -0.5724 9 H(1) Bbb -0.0043 -2.281 -0.814 -0.761 -0.4884 0.5227 0.6987 Bcc 0.0094 5.008 1.787 1.671 0.8708 0.2401 0.4291 Baa -0.0119 -1.602 -0.572 -0.534 0.2671 0.5306 0.8045 10 C(13) Bbb -0.0061 -0.817 -0.292 -0.273 -0.2513 0.8443 -0.4734 Bcc 0.0180 2.420 0.863 0.807 0.9303 0.0757 -0.3589 Baa -0.0110 -5.882 -2.099 -1.962 0.6684 0.1147 0.7349 11 H(1) Bbb -0.0082 -4.382 -1.564 -1.462 0.0420 0.9806 -0.1913 Bcc 0.0192 10.265 3.663 3.424 0.7426 -0.1587 -0.6506 Baa -0.0060 -0.810 -0.289 -0.270 0.6773 -0.6772 0.2874 12 C(13) Bbb -0.0048 -0.650 -0.232 -0.217 0.0892 0.4633 0.8817 Bcc 0.0109 1.460 0.521 0.487 0.7303 0.5716 -0.3742 Baa -0.0042 -2.256 -0.805 -0.753 -0.6622 0.6785 0.3180 13 H(1) Bbb -0.0040 -2.123 -0.758 -0.708 0.3702 -0.0728 0.9261 Bcc 0.0082 4.379 1.563 1.461 0.6515 0.7310 -0.2030 Baa -0.0025 -1.354 -0.483 -0.452 -0.5226 0.8398 -0.1470 14 H(1) Bbb -0.0023 -1.220 -0.435 -0.407 0.3571 0.3723 0.8567 Bcc 0.0048 2.574 0.918 0.859 0.7742 0.3952 -0.4944 Baa -0.0048 -2.553 -0.911 -0.851 -0.3566 0.7903 0.4982 15 H(1) Bbb -0.0046 -2.468 -0.881 -0.823 0.8405 0.0385 0.5405 Bcc 0.0094 5.021 1.792 1.675 -0.4080 -0.6115 0.6780 Baa -0.0013 0.093 0.033 0.031 0.0493 0.6393 0.7674 16 O(17) Bbb -0.0005 0.038 0.014 0.013 -0.3689 0.7257 -0.5808 Bcc 0.0018 -0.131 -0.047 -0.044 0.9282 0.2544 -0.2716 Baa -0.0012 0.083 0.030 0.028 -0.1288 0.2452 0.9609 17 O(17) Bbb -0.0009 0.066 0.023 0.022 -0.2636 0.9256 -0.2715 Bcc 0.0021 -0.149 -0.053 -0.050 0.9560 0.2882 0.0546 Baa -0.0007 -0.352 -0.126 -0.117 -0.1440 0.2804 0.9490 18 H(1) Bbb -0.0006 -0.332 -0.119 -0.111 -0.1886 0.9336 -0.3045 Bcc 0.0013 0.684 0.244 0.228 0.9714 0.2229 0.0815 Baa -0.8715 63.059 22.501 21.034 0.1587 0.9805 -0.1163 19 O(17) Bbb -0.7833 56.677 20.224 18.905 0.9064 -0.1914 -0.3766 Bcc 1.6547 -119.736 -42.725 -39.939 0.3915 0.0456 0.9190 Baa -1.5184 109.868 39.204 36.648 0.5262 0.8083 -0.2640 20 O(17) Bbb -1.4723 106.538 38.015 35.537 0.7508 -0.5874 -0.3020 Bcc 2.9907 -216.406 -77.219 -72.185 0.3992 0.0393 0.9160 --------------------------------------------------------------------------------- 1\1\GINC-NODE363\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.485202 1203,2.6375053879,0.4574599984\C,-1.1686483211,1.8487555775,0.76925071 93\H,-0.8137437009,1.44025206,1.7149268471\H,-2.1523417501,2.283068554 ,0.9360329082\C,-1.2343285719,0.774007337,-0.301118092\H,-1.745398235, 1.1713473766,-1.1840518312\C,0.126652247,0.2560238204,-0.7602585594\H, 0.6218815721,1.0777679889,-1.2804733861\H,-0.0255909906,-0.5449198809, -1.4843211205\C,1.0640561356,-0.2294126579,0.3345640056\H,1.2108022938 ,0.5394465476,1.0930651717\C,0.6948690571,-1.5541409409,0.9599841514\H ,0.5897823759,-2.3226949174,0.1946345242\H,-0.2603572159,-1.4605188126 ,1.4713114472\H,1.455020102,-1.8660304012,1.6745356292\O,-2.0630780398 ,-0.2393487822,0.2658677642\O,-2.3166018942,-1.2269049009,-0.728620831 1\H,-3.2496557741,-1.0760989081,-0.9088520224\O,2.3876554815,-0.434324 64,-0.2591748683\O,2.9678003488,0.6866511921,-0.5652704554\\Version=EM 64L-G09RevD.01\State=2-A\HF=-497.8657712\S2=0.754643\S2-1=0.\S2A=0.750 014\RMSD=5.153e-09\RMSF=8.900e-06\Dipole=-1.3505987,0.308093,0.1046275 \Quadrupole=-2.6393189,1.0313548,1.6079641,-1.8789666,4.5837444,0.1778 374\PG=C01 [X(C5H11O4)]\\@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 3 days 8 hours 18 minutes 3.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 21:48:31 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r016.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.4852021203,2.6375053879,0.4574599984 C,0,-1.1686483211,1.8487555775,0.7692507193 H,0,-0.8137437009,1.44025206,1.7149268471 H,0,-2.1523417501,2.283068554,0.9360329082 C,0,-1.2343285719,0.774007337,-0.301118092 H,0,-1.745398235,1.1713473766,-1.1840518312 C,0,0.126652247,0.2560238204,-0.7602585594 H,0,0.6218815721,1.0777679889,-1.2804733861 H,0,-0.0255909906,-0.5449198809,-1.4843211205 C,0,1.0640561356,-0.2294126579,0.3345640056 H,0,1.2108022938,0.5394465476,1.0930651717 C,0,0.6948690571,-1.5541409409,0.9599841514 H,0,0.5897823759,-2.3226949174,0.1946345242 H,0,-0.2603572159,-1.4605188126,1.4713114472 H,0,1.455020102,-1.8660304012,1.6745356292 O,0,-2.0630780398,-0.2393487822,0.2658677642 O,0,-2.3166018942,-1.2269049009,-0.7286208311 H,0,-3.2496557741,-1.0760989081,-0.9088520224 O,0,2.3876554815,-0.43432464,-0.2591748683 O,0,2.9678003488,0.6866511921,-0.5652704554 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5183 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5269 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4266 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0914 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5209 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.09 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5107 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4651 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0875 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4243 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2988 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3946 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7881 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.7515 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.124 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.1364 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.578 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.3805 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.43 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.3455 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.2593 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.8867 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 113.3497 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.9993 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.9302 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.1808 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.4518 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 107.6843 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.246 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.0258 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.2947 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.0443 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.3067 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.0137 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.4207 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.5638 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.6235 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8327 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0381 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.226 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.5676 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.2288 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.2312 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -69.3643 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 50.9831 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 175.42 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 170.7493 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -68.9034 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 55.5336 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 50.6577 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 171.005 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -64.558 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -67.1937 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 176.9328 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 53.0892 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 54.3257 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -61.5478 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 174.6086 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 173.3008 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 57.4273 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -66.4163 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 173.1834 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 56.9229 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -61.6907 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -54.4641 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 73.2854 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -169.1161 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 65.4498 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -166.8007 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -49.2022 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -178.1442 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -50.3946 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 67.2038 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 54.6308 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -64.0435 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 175.524 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -177.7604 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 63.5652 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -56.8673 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -64.4308 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 176.8948 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 56.4623 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 70.9673 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -47.5914 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -165.2518 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -109.8388 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 -0.485202 2.637505 0.457460 2 6 0 -1.168648 1.848756 0.769251 3 1 0 -0.813744 1.440252 1.714927 4 1 0 -2.152342 2.283069 0.936033 5 6 0 -1.234329 0.774007 -0.301118 6 1 0 -1.745398 1.171347 -1.184052 7 6 0 0.126652 0.256024 -0.760259 8 1 0 0.621882 1.077768 -1.280473 9 1 0 -0.025591 -0.544920 -1.484321 10 6 0 1.064056 -0.229413 0.334564 11 1 0 1.210802 0.539447 1.093065 12 6 0 0.694869 -1.554141 0.959984 13 1 0 0.589782 -2.322695 0.194635 14 1 0 -0.260357 -1.460519 1.471311 15 1 0 1.455020 -1.866030 1.674536 16 8 0 -2.063078 -0.239349 0.265868 17 8 0 -2.316602 -1.226905 -0.728621 18 1 0 -3.249656 -1.076099 -0.908852 19 8 0 2.387655 -0.434325 -0.259175 20 8 0 2.967800 0.686651 -0.565270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089238 0.000000 3 H 1.767082 1.089558 0.000000 4 H 1.770314 1.088162 1.763196 0.000000 5 C 2.146918 1.518251 2.164535 2.156515 0.000000 6 H 2.536193 2.146372 3.056856 2.428227 1.094826 7 C 2.743840 2.560077 2.900566 3.490004 1.526888 8 H 2.584343 2.828743 3.341383 3.749929 2.120595 9 H 3.756273 3.480639 3.846723 4.287039 2.144897 10 C 3.261062 3.081023 2.866935 4.125475 2.587183 11 H 2.771692 2.735129 2.301510 3.791519 2.824435 12 C 4.383491 3.884428 3.436894 4.778217 3.276043 13 H 5.082151 4.563251 4.294292 5.411282 3.628046 14 H 4.227559 3.502739 2.963116 4.228543 3.013840 15 H 5.052482 4.637112 4.010040 5.547384 4.255068 16 O 3.286745 2.326710 2.545912 2.611451 1.426601 17 O 4.437846 3.608477 3.917044 3.888183 2.314676 18 H 4.826994 3.962499 4.376060 3.986440 2.802459 19 O 4.266499 4.349415 4.202389 5.424419 3.818454 20 O 4.095734 4.499071 4.479653 5.569409 4.211329 6 7 8 9 10 6 H 0.000000 7 C 2.126497 0.000000 8 H 2.371090 1.091393 0.000000 9 H 2.448157 1.090392 1.758946 0.000000 10 C 3.487314 1.520859 2.124285 2.143646 0.000000 11 H 3.784664 2.165761 2.504057 3.057358 1.089955 12 C 4.240293 2.561016 3.457155 2.740843 1.510746 13 H 4.422915 2.788566 3.706767 2.521519 2.150894 14 H 4.022813 2.841866 3.846240 3.103095 2.135858 15 H 5.257363 3.492263 4.253486 3.730405 2.151022 16 O 2.047743 2.468451 3.366746 2.703311 3.127904 17 O 2.507051 2.858246 3.775016 2.506974 3.681603 18 H 2.718371 3.632642 4.445902 3.317817 4.568487 19 O 4.529427 2.416568 2.539179 2.708685 1.465070 20 O 4.778291 2.880205 2.483510 3.364790 2.296327 11 12 13 14 15 11 H 0.000000 12 C 2.160325 0.000000 13 H 3.063445 1.089715 0.000000 14 H 2.511422 1.087510 1.759542 0.000000 15 H 2.486779 1.088893 1.774059 1.774333 0.000000 16 O 3.465411 3.133169 3.373881 2.488806 4.124009 17 O 4.345241 3.468058 3.240405 3.020334 4.517607 18 H 5.149111 4.390939 4.184850 3.840425 5.425114 19 O 2.040041 2.367670 2.646551 3.325602 2.580470 20 O 2.420493 3.537480 3.910063 4.379384 3.717717 16 17 18 19 20 16 O 0.000000 17 O 1.424271 0.000000 18 H 1.867641 0.962193 0.000000 19 O 4.485835 4.793600 5.710800 0.000000 20 O 5.182471 5.622569 6.471638 1.298788 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 -0.490162 2.660823 0.436789 2 6 0 -1.177489 1.876072 0.750134 3 1 0 -0.835102 1.480604 1.705913 4 1 0 -2.163433 2.312167 0.897890 5 6 0 -1.228617 0.786862 -0.306320 6 1 0 -1.727988 1.171949 -1.201295 7 6 0 0.138498 0.263305 -0.740221 8 1 0 0.640392 1.078134 -1.264908 9 1 0 -0.003872 -0.547463 -1.455303 10 6 0 1.061366 -0.206802 0.373477 11 1 0 1.197790 0.572350 1.123354 12 6 0 0.684238 -1.523083 1.011859 13 1 0 0.589561 -2.302004 0.255686 14 1 0 -0.277740 -1.422958 1.509104 15 1 0 1.434887 -1.824902 1.740639 16 8 0 -2.064573 -0.219076 0.263291 17 8 0 -2.304562 -1.220156 -0.720982 18 1 0 -3.235173 -1.072230 -0.915652 19 8 0 2.392812 -0.419160 -0.199747 20 8 0 2.976681 0.697817 -0.513287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4912909 0.9654382 0.8314671 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 500.5018070612 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 = 500.4891935735 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r016.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) = -497.865771210 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 0.73157953D+02 **** Warning!!: The largest beta MO coefficient is 0.82638361D+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= 6.24D+01 1.26D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D+01 4.97D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.02D-01 1.06D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-02 1.22D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-04 1.09D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-06 8.33D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-08 1.21D-05. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-10 1.02D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-12 7.10D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-14 1.03D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.10D-15 5.89D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.65D-15 4.61D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.69D-15 4.85D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.72D-15 4.32D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 4.84D-15 5.41D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 6.02D-15 4.07D-09. 2 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 3.48D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 491 with 63 vectors. Isotropic polarizability for W= 0.000000 82.95 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 -- -19.36754 -19.32272 -19.32035 -19.31670 -10.35679 Alpha occ. eigenvalues -- -10.35379 -10.29379 -10.29215 -10.28127 -1.30315 Alpha occ. eigenvalues -- -1.24714 -1.03280 -0.98770 -0.89092 -0.84479 Alpha occ. eigenvalues -- -0.80517 -0.72777 -0.68365 -0.63551 -0.62472 Alpha occ. eigenvalues -- -0.60179 -0.58399 -0.56733 -0.56377 -0.53035 Alpha occ. eigenvalues -- -0.52007 -0.49583 -0.48903 -0.48380 -0.46635 Alpha occ. eigenvalues -- -0.45649 -0.43943 -0.42515 -0.40042 -0.37103 Alpha occ. eigenvalues -- -0.36208 -0.35464 Alpha virt. eigenvalues -- 0.02521 0.03439 0.03722 0.04351 0.05319 Alpha virt. eigenvalues -- 0.05575 0.05890 0.06101 0.06987 0.07820 Alpha virt. eigenvalues -- 0.08304 0.09485 0.09862 0.10931 0.11259 Alpha virt. eigenvalues -- 0.11561 0.12003 0.12696 0.12925 0.13322 Alpha virt. eigenvalues -- 0.13369 0.14097 0.14496 0.14959 0.15411 Alpha virt. eigenvalues -- 0.15676 0.15793 0.16438 0.17215 0.17505 Alpha virt. eigenvalues -- 0.17684 0.18724 0.19042 0.20139 0.20198 Alpha virt. eigenvalues -- 0.21130 0.21855 0.22455 0.22624 0.23235 Alpha virt. eigenvalues -- 0.23658 0.23901 0.24756 0.25014 0.25130 Alpha virt. eigenvalues -- 0.26180 0.27129 0.27196 0.27823 0.28066 Alpha virt. eigenvalues -- 0.28803 0.29148 0.29479 0.30195 0.30496 Alpha virt. eigenvalues -- 0.31009 0.31320 0.31811 0.32035 0.33131 Alpha virt. eigenvalues -- 0.33273 0.33897 0.34566 0.35701 0.36091 Alpha virt. eigenvalues -- 0.36189 0.36641 0.36755 0.37298 0.38389 Alpha virt. eigenvalues -- 0.38611 0.38844 0.39532 0.39907 0.40312 Alpha virt. eigenvalues -- 0.41081 0.41239 0.41822 0.41925 0.42223 Alpha virt. eigenvalues -- 0.42554 0.42874 0.44178 0.44413 0.44688 Alpha virt. eigenvalues -- 0.45744 0.46332 0.46635 0.47481 0.47604 Alpha virt. eigenvalues -- 0.48638 0.49178 0.49646 0.50223 0.50520 Alpha virt. eigenvalues -- 0.50824 0.51364 0.52280 0.52858 0.53264 Alpha virt. eigenvalues -- 0.53699 0.54749 0.55099 0.55708 0.56005 Alpha virt. eigenvalues -- 0.56470 0.56955 0.57877 0.58147 0.58602 Alpha virt. eigenvalues -- 0.58949 0.59857 0.60551 0.60778 0.62101 Alpha virt. eigenvalues -- 0.62288 0.63091 0.63689 0.64426 0.65173 Alpha virt. eigenvalues -- 0.66388 0.66972 0.67455 0.67640 0.69215 Alpha virt. eigenvalues -- 0.70168 0.70948 0.71778 0.73052 0.73254 Alpha virt. eigenvalues -- 0.74019 0.74758 0.75989 0.76512 0.76981 Alpha virt. eigenvalues -- 0.77523 0.78034 0.78402 0.79420 0.79975 Alpha virt. eigenvalues -- 0.80485 0.81344 0.81809 0.82573 0.82875 Alpha virt. eigenvalues -- 0.83904 0.84710 0.85530 0.86444 0.86493 Alpha virt. eigenvalues -- 0.86956 0.87412 0.88115 0.88190 0.88957 Alpha virt. eigenvalues -- 0.89272 0.90336 0.90931 0.91156 0.92064 Alpha virt. eigenvalues -- 0.92332 0.93900 0.94521 0.95355 0.96025 Alpha virt. eigenvalues -- 0.96497 0.96565 0.96891 0.98414 0.98651 Alpha virt. eigenvalues -- 0.99299 0.99483 0.99883 1.00798 1.01172 Alpha virt. eigenvalues -- 1.01762 1.03059 1.03393 1.03735 1.04483 Alpha virt. eigenvalues -- 1.04750 1.05424 1.06264 1.06987 1.07961 Alpha virt. eigenvalues -- 1.09095 1.09419 1.10058 1.10410 1.11816 Alpha virt. eigenvalues -- 1.11880 1.12550 1.13950 1.14881 1.15266 Alpha virt. eigenvalues -- 1.15798 1.16619 1.16932 1.17344 1.18217 Alpha virt. eigenvalues -- 1.19199 1.20862 1.20972 1.21865 1.22124 Alpha virt. eigenvalues -- 1.23227 1.23662 1.24392 1.25117 1.26591 Alpha virt. eigenvalues -- 1.27749 1.28082 1.28876 1.30407 1.31396 Alpha virt. eigenvalues -- 1.31740 1.31864 1.33348 1.34160 1.34738 Alpha virt. eigenvalues -- 1.35893 1.37004 1.37619 1.38279 1.39795 Alpha virt. eigenvalues -- 1.40074 1.40587 1.42020 1.42493 1.43355 Alpha virt. eigenvalues -- 1.44698 1.45026 1.45728 1.46982 1.47802 Alpha virt. eigenvalues -- 1.48222 1.48829 1.49337 1.49821 1.51257 Alpha virt. eigenvalues -- 1.51920 1.52769 1.53137 1.53951 1.54853 Alpha virt. eigenvalues -- 1.55889 1.56834 1.57089 1.57779 1.58619 Alpha virt. eigenvalues -- 1.59647 1.60088 1.61022 1.61367 1.62660 Alpha virt. eigenvalues -- 1.63395 1.63760 1.64642 1.65422 1.65813 Alpha virt. eigenvalues -- 1.66737 1.68354 1.68419 1.68999 1.69977 Alpha virt. eigenvalues -- 1.71133 1.71369 1.72626 1.73617 1.74263 Alpha virt. eigenvalues -- 1.74650 1.75445 1.76807 1.77524 1.77744 Alpha virt. eigenvalues -- 1.78466 1.79202 1.80606 1.81139 1.81491 Alpha virt. eigenvalues -- 1.81802 1.83820 1.84938 1.85497 1.86246 Alpha virt. eigenvalues -- 1.86639 1.88065 1.88426 1.89052 1.90720 Alpha virt. eigenvalues -- 1.91218 1.93655 1.93892 1.94735 1.94901 Alpha virt. eigenvalues -- 1.95746 1.95998 1.98630 1.99823 2.00111 Alpha virt. eigenvalues -- 2.01196 2.01489 2.03637 2.04965 2.05794 Alpha virt. eigenvalues -- 2.07000 2.08375 2.08521 2.09447 2.09890 Alpha virt. eigenvalues -- 2.12171 2.12945 2.13404 2.14230 2.14755 Alpha virt. eigenvalues -- 2.15903 2.16106 2.17062 2.18460 2.19183 Alpha virt. eigenvalues -- 2.20953 2.21114 2.22451 2.24083 2.25311 Alpha virt. eigenvalues -- 2.27028 2.27682 2.27982 2.28508 2.30434 Alpha virt. eigenvalues -- 2.31152 2.31452 2.33555 2.34919 2.35304 Alpha virt. eigenvalues -- 2.36472 2.38010 2.38498 2.39933 2.41710 Alpha virt. eigenvalues -- 2.44154 2.44998 2.45844 2.47792 2.49638 Alpha virt. eigenvalues -- 2.50720 2.53049 2.54588 2.55470 2.56862 Alpha virt. eigenvalues -- 2.57472 2.58825 2.60547 2.62704 2.64154 Alpha virt. eigenvalues -- 2.67248 2.68082 2.69263 2.71386 2.74250 Alpha virt. eigenvalues -- 2.75303 2.76570 2.77397 2.79213 2.80912 Alpha virt. eigenvalues -- 2.82242 2.83217 2.86673 2.87724 2.89446 Alpha virt. eigenvalues -- 2.90587 2.93830 2.95954 2.98546 3.00342 Alpha virt. eigenvalues -- 3.02036 3.02914 3.04946 3.05837 3.09930 Alpha virt. eigenvalues -- 3.12886 3.15971 3.17430 3.19362 3.19938 Alpha virt. eigenvalues -- 3.22427 3.22898 3.25368 3.26078 3.28125 Alpha virt. eigenvalues -- 3.29925 3.31638 3.32913 3.34122 3.36612 Alpha virt. eigenvalues -- 3.36737 3.39570 3.40412 3.41751 3.42979 Alpha virt. eigenvalues -- 3.45251 3.46767 3.47642 3.48689 3.50263 Alpha virt. eigenvalues -- 3.51940 3.52334 3.54632 3.55669 3.55820 Alpha virt. eigenvalues -- 3.56333 3.58823 3.60239 3.62033 3.62872 Alpha virt. eigenvalues -- 3.63849 3.65605 3.66827 3.67361 3.69215 Alpha virt. eigenvalues -- 3.71401 3.71598 3.72940 3.74315 3.74853 Alpha virt. eigenvalues -- 3.76410 3.78300 3.79763 3.80246 3.80826 Alpha virt. eigenvalues -- 3.81836 3.82344 3.84356 3.85913 3.87721 Alpha virt. eigenvalues -- 3.89100 3.90677 3.91178 3.93106 3.94177 Alpha virt. eigenvalues -- 3.95363 3.96504 3.98009 3.99901 4.01992 Alpha virt. eigenvalues -- 4.03672 4.04257 4.05332 4.06051 4.07322 Alpha virt. eigenvalues -- 4.08007 4.09937 4.10984 4.12414 4.14021 Alpha virt. eigenvalues -- 4.15589 4.15951 4.16386 4.17644 4.18264 Alpha virt. eigenvalues -- 4.19633 4.21650 4.23587 4.23981 4.27801 Alpha virt. eigenvalues -- 4.28904 4.31257 4.32880 4.34105 4.34954 Alpha virt. eigenvalues -- 4.37319 4.38521 4.39924 4.43148 4.43738 Alpha virt. eigenvalues -- 4.45246 4.46335 4.47357 4.49308 4.51296 Alpha virt. eigenvalues -- 4.51788 4.54261 4.54732 4.55899 4.57892 Alpha virt. eigenvalues -- 4.59847 4.61373 4.62690 4.65051 4.66224 Alpha virt. eigenvalues -- 4.67328 4.68901 4.69268 4.71168 4.72039 Alpha virt. eigenvalues -- 4.73223 4.75305 4.76310 4.78050 4.79749 Alpha virt. eigenvalues -- 4.81434 4.82369 4.84608 4.87102 4.87679 Alpha virt. eigenvalues -- 4.90253 4.94474 4.96095 4.98095 4.99781 Alpha virt. eigenvalues -- 5.00347 5.00820 5.02417 5.05302 5.07218 Alpha virt. eigenvalues -- 5.07775 5.08505 5.09588 5.11461 5.12456 Alpha virt. eigenvalues -- 5.14633 5.16477 5.17696 5.19328 5.20406 Alpha virt. eigenvalues -- 5.23146 5.23569 5.25171 5.26925 5.27445 Alpha virt. eigenvalues -- 5.28412 5.29269 5.33509 5.35824 5.35944 Alpha virt. eigenvalues -- 5.38093 5.40372 5.42503 5.42721 5.49059 Alpha virt. eigenvalues -- 5.50350 5.52011 5.53778 5.58367 5.60149 Alpha virt. eigenvalues -- 5.63890 5.65143 5.66084 5.67352 5.72584 Alpha virt. eigenvalues -- 5.76216 5.81675 5.84374 5.86991 5.90604 Alpha virt. eigenvalues -- 5.91188 5.92624 5.94924 5.96738 5.98613 Alpha virt. eigenvalues -- 6.00480 6.01973 6.05149 6.08208 6.10398 Alpha virt. eigenvalues -- 6.17251 6.20920 6.22370 6.25266 6.28138 Alpha virt. eigenvalues -- 6.29192 6.32588 6.35615 6.42382 6.44207 Alpha virt. eigenvalues -- 6.45673 6.49853 6.50023 6.52280 6.56517 Alpha virt. eigenvalues -- 6.57066 6.59548 6.62667 6.63290 6.66132 Alpha virt. eigenvalues -- 6.67966 6.68744 6.71063 6.76447 6.78852 Alpha virt. eigenvalues -- 6.79618 6.80585 6.82732 6.89433 6.91618 Alpha virt. eigenvalues -- 6.93542 6.97732 6.99514 7.00350 7.01135 Alpha virt. eigenvalues -- 7.03226 7.09327 7.12267 7.15917 7.20456 Alpha virt. eigenvalues -- 7.22146 7.26484 7.27406 7.29837 7.33467 Alpha virt. eigenvalues -- 7.37777 7.47327 7.48455 7.61628 7.73252 Alpha virt. eigenvalues -- 7.82007 7.82553 7.98338 8.21536 8.33359 Alpha virt. eigenvalues -- 8.36922 13.50203 14.93614 15.27130 15.48822 Alpha virt. eigenvalues -- 17.53669 17.58515 17.72881 18.37652 19.12108 Beta occ. eigenvalues -- -19.35847 -19.32272 -19.32035 -19.30004 -10.35679 Beta occ. eigenvalues -- -10.35414 -10.29354 -10.29215 -10.28125 -1.27459 Beta occ. eigenvalues -- -1.24713 -1.03265 -0.96295 -0.88336 -0.83462 Beta occ. eigenvalues -- -0.80421 -0.72460 -0.67979 -0.63096 -0.61360 Beta occ. eigenvalues -- -0.59846 -0.56280 -0.56139 -0.54598 -0.52126 Beta occ. eigenvalues -- -0.50712 -0.48905 -0.48529 -0.47511 -0.46575 Beta occ. eigenvalues -- -0.45096 -0.43734 -0.41452 -0.40007 -0.36623 Beta occ. eigenvalues -- -0.34291 Beta virt. eigenvalues -- -0.02697 0.02531 0.03463 0.03731 0.04377 Beta virt. eigenvalues -- 0.05392 0.05591 0.05889 0.06151 0.07071 Beta virt. eigenvalues -- 0.07871 0.08390 0.09510 0.09885 0.10952 Beta virt. eigenvalues -- 0.11280 0.11585 0.12044 0.12708 0.12972 Beta virt. eigenvalues -- 0.13361 0.13416 0.14126 0.14538 0.15002 Beta virt. eigenvalues -- 0.15442 0.15757 0.15997 0.16598 0.17306 Beta virt. eigenvalues -- 0.17543 0.17699 0.18759 0.19110 0.20216 Beta virt. eigenvalues -- 0.20291 0.21247 0.21915 0.22526 0.22665 Beta virt. eigenvalues -- 0.23307 0.23876 0.24442 0.24792 0.25071 Beta virt. eigenvalues -- 0.25400 0.26301 0.27229 0.27273 0.27868 Beta virt. eigenvalues -- 0.28337 0.28977 0.29351 0.29681 0.30232 Beta virt. eigenvalues -- 0.30579 0.31100 0.31338 0.31823 0.32085 Beta virt. eigenvalues -- 0.33195 0.33294 0.34022 0.34579 0.35712 Beta virt. eigenvalues -- 0.36144 0.36208 0.36664 0.36798 0.37308 Beta virt. eigenvalues -- 0.38427 0.38628 0.38865 0.39578 0.39936 Beta virt. eigenvalues -- 0.40378 0.41163 0.41260 0.41873 0.41947 Beta virt. eigenvalues -- 0.42252 0.42590 0.42890 0.44190 0.44419 Beta virt. eigenvalues -- 0.44720 0.45830 0.46350 0.46637 0.47495 Beta virt. eigenvalues -- 0.47619 0.48669 0.49247 0.49689 0.50230 Beta virt. eigenvalues -- 0.50539 0.50882 0.51369 0.52289 0.52879 Beta virt. eigenvalues -- 0.53331 0.53735 0.54767 0.55114 0.55741 Beta virt. eigenvalues -- 0.56028 0.56485 0.56976 0.57888 0.58232 Beta virt. eigenvalues -- 0.58629 0.58961 0.59895 0.60571 0.60802 Beta virt. eigenvalues -- 0.62230 0.62300 0.63113 0.63731 0.64466 Beta virt. eigenvalues -- 0.65246 0.66418 0.67103 0.67602 0.67655 Beta virt. eigenvalues -- 0.69275 0.70177 0.70987 0.71853 0.73092 Beta virt. eigenvalues -- 0.73300 0.74086 0.74783 0.76154 0.76596 Beta virt. eigenvalues -- 0.77108 0.77628 0.78416 0.78556 0.79471 Beta virt. eigenvalues -- 0.80123 0.80591 0.81433 0.81898 0.82621 Beta virt. eigenvalues -- 0.83114 0.83979 0.84808 0.85670 0.86495 Beta virt. eigenvalues -- 0.86611 0.86990 0.87459 0.88158 0.88245 Beta virt. eigenvalues -- 0.89020 0.89332 0.90478 0.90968 0.91206 Beta virt. eigenvalues -- 0.92119 0.92370 0.93994 0.94571 0.95427 Beta virt. eigenvalues -- 0.96096 0.96554 0.96687 0.96935 0.98453 Beta virt. eigenvalues -- 0.98793 0.99365 0.99527 0.99940 1.00851 Beta virt. eigenvalues -- 1.01223 1.01817 1.03187 1.03515 1.03901 Beta virt. eigenvalues -- 1.04502 1.04766 1.05462 1.06493 1.07053 Beta virt. eigenvalues -- 1.08061 1.09138 1.09442 1.10112 1.10461 Beta virt. eigenvalues -- 1.11830 1.11930 1.12587 1.14001 1.14994 Beta virt. eigenvalues -- 1.15291 1.15901 1.16654 1.16970 1.17491 Beta virt. eigenvalues -- 1.18243 1.19285 1.20885 1.21116 1.21882 Beta virt. eigenvalues -- 1.22137 1.23273 1.23708 1.24442 1.25150 Beta virt. eigenvalues -- 1.26686 1.27819 1.28105 1.28901 1.30428 Beta virt. eigenvalues -- 1.31455 1.31778 1.31948 1.33545 1.34203 Beta virt. eigenvalues -- 1.34810 1.36106 1.37026 1.37725 1.38344 Beta virt. eigenvalues -- 1.39819 1.40171 1.40640 1.42052 1.42596 Beta virt. eigenvalues -- 1.43431 1.44783 1.45082 1.45803 1.47073 Beta virt. eigenvalues -- 1.47856 1.48306 1.49074 1.49659 1.49864 Beta virt. eigenvalues -- 1.51438 1.51950 1.52853 1.53192 1.54034 Beta virt. eigenvalues -- 1.54874 1.56012 1.56872 1.57143 1.57814 Beta virt. eigenvalues -- 1.58691 1.59681 1.60148 1.61057 1.61428 Beta virt. eigenvalues -- 1.62736 1.63447 1.63811 1.64702 1.65499 Beta virt. eigenvalues -- 1.65829 1.66759 1.68401 1.68461 1.69053 Beta virt. eigenvalues -- 1.70148 1.71228 1.71450 1.72669 1.73666 Beta virt. eigenvalues -- 1.74289 1.74691 1.75580 1.76884 1.77563 Beta virt. eigenvalues -- 1.77836 1.78585 1.79242 1.80638 1.81250 Beta virt. eigenvalues -- 1.81548 1.81841 1.83863 1.85080 1.85631 Beta virt. eigenvalues -- 1.86283 1.86672 1.88120 1.88511 1.89119 Beta virt. eigenvalues -- 1.90816 1.91359 1.93722 1.93979 1.94920 Beta virt. eigenvalues -- 1.95017 1.95902 1.96090 1.98963 2.00033 Beta virt. eigenvalues -- 2.00345 2.01290 2.01529 2.03806 2.05203 Beta virt. eigenvalues -- 2.05837 2.07242 2.08780 2.09022 2.09563 Beta virt. eigenvalues -- 2.10392 2.12429 2.13148 2.13711 2.14507 Beta virt. eigenvalues -- 2.15428 2.16076 2.16465 2.17413 2.18850 Beta virt. eigenvalues -- 2.19383 2.21284 2.21391 2.22991 2.24696 Beta virt. eigenvalues -- 2.25761 2.27217 2.27884 2.28115 2.28941 Beta virt. eigenvalues -- 2.30680 2.31417 2.31777 2.33705 2.35068 Beta virt. eigenvalues -- 2.35593 2.36771 2.38179 2.38640 2.40122 Beta virt. eigenvalues -- 2.42029 2.44278 2.45338 2.46122 2.47996 Beta virt. eigenvalues -- 2.49830 2.51081 2.53427 2.54832 2.55628 Beta virt. eigenvalues -- 2.56974 2.57705 2.58871 2.60752 2.62911 Beta virt. eigenvalues -- 2.64561 2.67357 2.68403 2.69418 2.71824 Beta virt. eigenvalues -- 2.74454 2.75560 2.76695 2.77570 2.79540 Beta virt. eigenvalues -- 2.81163 2.82390 2.83388 2.86987 2.87977 Beta virt. eigenvalues -- 2.89686 2.90918 2.94003 2.96128 2.98730 Beta virt. eigenvalues -- 3.00575 3.02421 3.03068 3.05171 3.06235 Beta virt. eigenvalues -- 3.10163 3.12959 3.16087 3.17468 3.19533 Beta virt. eigenvalues -- 3.20054 3.22468 3.23196 3.25594 3.26987 Beta virt. eigenvalues -- 3.28329 3.30600 3.31806 3.33000 3.34225 Beta virt. eigenvalues -- 3.36654 3.36822 3.39717 3.40524 3.42320 Beta virt. eigenvalues -- 3.43203 3.45356 3.46833 3.47717 3.48731 Beta virt. eigenvalues -- 3.50331 3.51984 3.52387 3.54800 3.55713 Beta virt. eigenvalues -- 3.55927 3.56347 3.58882 3.60271 3.62113 Beta virt. eigenvalues -- 3.62905 3.63917 3.65640 3.66921 3.67401 Beta virt. eigenvalues -- 3.69255 3.71432 3.71623 3.72992 3.74348 Beta virt. eigenvalues -- 3.74895 3.76455 3.78314 3.79790 3.80301 Beta virt. eigenvalues -- 3.80878 3.81884 3.82409 3.84437 3.85954 Beta virt. eigenvalues -- 3.87758 3.89200 3.90701 3.91380 3.93151 Beta virt. eigenvalues -- 3.94237 3.95425 3.96583 3.98053 3.99988 Beta virt. eigenvalues -- 4.02088 4.03803 4.04304 4.05399 4.06080 Beta virt. eigenvalues -- 4.07447 4.08102 4.10003 4.11040 4.12479 Beta virt. eigenvalues -- 4.14107 4.15692 4.16003 4.16455 4.17834 Beta virt. eigenvalues -- 4.18460 4.19706 4.21902 4.23658 4.24016 Beta virt. eigenvalues -- 4.27913 4.29014 4.31372 4.33068 4.34395 Beta virt. eigenvalues -- 4.35328 4.37595 4.38783 4.40312 4.43706 Beta virt. eigenvalues -- 4.44001 4.45852 4.47161 4.47496 4.49397 Beta virt. eigenvalues -- 4.51480 4.52104 4.54509 4.54881 4.56056 Beta virt. eigenvalues -- 4.58060 4.59905 4.61457 4.63007 4.65176 Beta virt. eigenvalues -- 4.66428 4.67545 4.69081 4.69339 4.71290 Beta virt. eigenvalues -- 4.72177 4.73719 4.75643 4.76500 4.78602 Beta virt. eigenvalues -- 4.80365 4.81604 4.82471 4.84832 4.87680 Beta virt. eigenvalues -- 4.87862 4.90359 4.94648 4.96164 4.98158 Beta virt. eigenvalues -- 4.99850 5.00425 5.00933 5.02546 5.05340 Beta virt. eigenvalues -- 5.07239 5.07853 5.08570 5.09626 5.11485 Beta virt. eigenvalues -- 5.12540 5.14686 5.16518 5.17775 5.19459 Beta virt. eigenvalues -- 5.20436 5.23207 5.23621 5.25245 5.26975 Beta virt. eigenvalues -- 5.27481 5.28446 5.29330 5.33553 5.35852 Beta virt. eigenvalues -- 5.36057 5.38156 5.40431 5.42545 5.42746 Beta virt. eigenvalues -- 5.49108 5.50388 5.52086 5.53810 5.58448 Beta virt. eigenvalues -- 5.60205 5.63973 5.65293 5.66156 5.67440 Beta virt. eigenvalues -- 5.72659 5.76825 5.81857 5.84526 5.87164 Beta virt. eigenvalues -- 5.90751 5.91923 5.93333 5.95309 5.97213 Beta virt. eigenvalues -- 5.99068 6.01067 6.02580 6.05345 6.08780 Beta virt. eigenvalues -- 6.10871 6.17277 6.22923 6.24885 6.28456 Beta virt. eigenvalues -- 6.29098 6.30432 6.33023 6.36255 6.42641 Beta virt. eigenvalues -- 6.44500 6.45928 6.50446 6.51721 6.54498 Beta virt. eigenvalues -- 6.56713 6.57589 6.59865 6.63114 6.64875 Beta virt. eigenvalues -- 6.68150 6.68522 6.69845 6.71535 6.76948 Beta virt. eigenvalues -- 6.80580 6.81639 6.84392 6.85552 6.89623 Beta virt. eigenvalues -- 6.92784 6.93865 6.99446 7.00900 7.02125 Beta virt. eigenvalues -- 7.02725 7.03849 7.09379 7.12417 7.19320 Beta virt. eigenvalues -- 7.22110 7.22887 7.27471 7.27674 7.32394 Beta virt. eigenvalues -- 7.33477 7.39260 7.48433 7.50480 7.61634 Beta virt. eigenvalues -- 7.73260 7.82017 7.83560 7.99560 8.21540 Beta virt. eigenvalues -- 8.34377 8.36929 13.53090 14.94485 15.27603 Beta virt. eigenvalues -- 15.48912 17.53664 17.58520 17.72890 18.37656 Beta virt. eigenvalues -- 19.12118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.335916 0.350542 0.000574 -0.019073 0.013622 0.009114 2 C 0.350542 6.095811 0.317718 0.501567 -0.222035 -0.147483 3 H 0.000574 0.317718 0.429412 -0.027907 0.016177 -0.009420 4 H -0.019073 0.501567 -0.027907 0.492494 -0.077333 -0.060753 5 C 0.013622 -0.222035 0.016177 -0.077333 5.741581 0.409861 6 H 0.009114 -0.147483 -0.009420 -0.060753 0.409861 0.685566 7 C 0.014830 0.050468 -0.045521 -0.023047 -0.146067 -0.084111 8 H -0.011913 0.055280 0.002020 0.009716 -0.071736 -0.052448 9 H 0.009623 0.015121 0.005712 -0.000808 -0.156804 -0.054238 10 C -0.005048 -0.077434 -0.020951 0.014999 0.182153 0.000879 11 H -0.000498 0.017851 -0.010059 0.003490 0.008639 0.000714 12 C 0.001167 0.008237 0.005433 -0.000076 -0.017680 0.002902 13 H -0.000146 -0.004189 -0.002051 0.000292 0.018656 0.000524 14 H 0.000239 0.008936 0.002240 0.000578 -0.029103 -0.001711 15 H -0.000110 0.000015 0.001051 -0.000211 -0.001150 0.000709 16 O -0.005958 0.074903 0.020200 0.020523 -0.038678 -0.176485 17 O 0.000497 0.017759 -0.001918 0.001870 -0.107437 0.009438 18 H -0.000077 -0.012429 -0.001797 -0.001128 0.010246 0.016306 19 O 0.000421 0.003347 0.002566 -0.000185 -0.015138 -0.001281 20 O 0.000252 0.000068 -0.000647 -0.001223 0.004319 0.004635 7 8 9 10 11 12 1 H 0.014830 -0.011913 0.009623 -0.005048 -0.000498 0.001167 2 C 0.050468 0.055280 0.015121 -0.077434 0.017851 0.008237 3 H -0.045521 0.002020 0.005712 -0.020951 -0.010059 0.005433 4 H -0.023047 0.009716 -0.000808 0.014999 0.003490 -0.000076 5 C -0.146067 -0.071736 -0.156804 0.182153 0.008639 -0.017680 6 H -0.084111 -0.052448 -0.054238 0.000879 0.000714 0.002902 7 C 6.102273 0.336755 0.423192 -0.210013 -0.043758 0.012725 8 H 0.336755 0.745432 -0.146452 -0.127057 -0.034353 0.023553 9 H 0.423192 -0.146452 0.856298 -0.078647 0.013476 -0.044726 10 C -0.210013 -0.127057 -0.078647 5.948566 0.275243 -0.191347 11 H -0.043758 -0.034353 0.013476 0.275243 0.617777 -0.084955 12 C 0.012725 0.023553 -0.044726 -0.191347 -0.084955 6.068935 13 H -0.045017 0.001546 -0.033539 0.011178 -0.004062 0.387210 14 H 0.003897 -0.000304 0.012152 0.013249 0.019275 0.314441 15 H 0.003486 0.005099 -0.008815 -0.055285 -0.054366 0.485240 16 O 0.049408 -0.011492 0.024815 -0.030097 0.004064 -0.027020 17 O -0.008690 0.036232 -0.074281 0.005751 -0.005912 0.010923 18 H 0.014464 -0.002671 0.003254 0.001396 0.000367 0.000537 19 O 0.065658 0.019732 0.013425 -0.152967 -0.077001 0.040898 20 O 0.058552 -0.030316 -0.010968 -0.126977 0.056163 -0.014717 13 14 15 16 17 18 1 H -0.000146 0.000239 -0.000110 -0.005958 0.000497 -0.000077 2 C -0.004189 0.008936 0.000015 0.074903 0.017759 -0.012429 3 H -0.002051 0.002240 0.001051 0.020200 -0.001918 -0.001797 4 H 0.000292 0.000578 -0.000211 0.020523 0.001870 -0.001128 5 C 0.018656 -0.029103 -0.001150 -0.038678 -0.107437 0.010246 6 H 0.000524 -0.001711 0.000709 -0.176485 0.009438 0.016306 7 C -0.045017 0.003897 0.003486 0.049408 -0.008690 0.014464 8 H 0.001546 -0.000304 0.005099 -0.011492 0.036232 -0.002671 9 H -0.033539 0.012152 -0.008815 0.024815 -0.074281 0.003254 10 C 0.011178 0.013249 -0.055285 -0.030097 0.005751 0.001396 11 H -0.004062 0.019275 -0.054366 0.004064 -0.005912 0.000367 12 C 0.387210 0.314441 0.485240 -0.027020 0.010923 0.000537 13 H 0.427238 -0.003192 -0.022759 0.003748 -0.008215 0.000619 14 H -0.003192 0.345657 -0.034951 0.016012 -0.001179 -0.000811 15 H -0.022759 -0.034951 0.506521 -0.006836 0.007235 -0.000318 16 O 0.003748 0.016012 -0.006836 8.767102 -0.201850 0.015190 17 O -0.008215 -0.001179 0.007235 -0.201850 8.476253 0.112228 18 H 0.000619 -0.000811 -0.000318 0.015190 0.112228 0.718520 19 O 0.011105 -0.006057 0.032769 0.001607 0.000770 -0.000245 20 O -0.004207 -0.001023 -0.006196 0.000195 -0.000438 0.000056 19 20 1 H 0.000421 0.000252 2 C 0.003347 0.000068 3 H 0.002566 -0.000647 4 H -0.000185 -0.001223 5 C -0.015138 0.004319 6 H -0.001281 0.004635 7 C 0.065658 0.058552 8 H 0.019732 -0.030316 9 H 0.013425 -0.010968 10 C -0.152967 -0.126977 11 H -0.077001 0.056163 12 C 0.040898 -0.014717 13 H 0.011105 -0.004207 14 H -0.006057 -0.001023 15 H 0.032769 -0.006196 16 O 0.001607 0.000195 17 O 0.000770 -0.000438 18 H -0.000245 0.000056 19 O 8.620285 -0.283987 20 O -0.283987 8.749711 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000738 0.000334 0.000375 -0.000465 0.000899 0.000200 2 C 0.000334 0.001593 0.002069 -0.004518 0.000194 0.003516 3 H 0.000375 0.002069 0.005845 -0.006701 0.000687 0.003215 4 H -0.000465 -0.004518 -0.006701 0.012509 -0.003655 -0.007262 5 C 0.000899 0.000194 0.000687 -0.003655 0.008747 0.014723 6 H 0.000200 0.003516 0.003215 -0.007262 0.014723 0.023614 7 C -0.001854 0.003461 0.001495 0.003945 0.021545 -0.009702 8 H -0.000581 -0.002382 -0.002089 0.002500 -0.009298 -0.010224 9 H 0.000081 -0.000969 -0.000571 0.000873 -0.016207 -0.008541 10 C 0.000984 -0.001383 -0.000897 -0.000261 -0.005702 -0.000709 11 H 0.000201 -0.000888 -0.001276 -0.000019 -0.005106 -0.000187 12 C -0.000387 -0.001567 -0.001031 0.001160 -0.003791 -0.002474 13 H -0.000034 -0.000204 -0.000007 -0.000027 -0.002841 -0.000121 14 H -0.000107 -0.000445 -0.000410 0.000300 -0.002170 -0.000940 15 H 0.000026 0.000381 0.000091 0.000034 0.002294 0.000103 16 O -0.000149 -0.000271 -0.000730 0.001513 0.000064 -0.001925 17 O -0.000038 -0.000020 -0.000138 0.000281 -0.000407 -0.001581 18 H 0.000017 0.000048 0.000031 -0.000078 -0.000260 0.000416 19 O -0.000158 -0.000128 -0.000022 0.000046 -0.002617 -0.001354 20 O 0.000295 0.000340 0.000004 0.000030 0.005393 0.001124 7 8 9 10 11 12 1 H -0.001854 -0.000581 0.000081 0.000984 0.000201 -0.000387 2 C 0.003461 -0.002382 -0.000969 -0.001383 -0.000888 -0.001567 3 H 0.001495 -0.002089 -0.000571 -0.000897 -0.001276 -0.001031 4 H 0.003945 0.002500 0.000873 -0.000261 -0.000019 0.001160 5 C 0.021545 -0.009298 -0.016207 -0.005702 -0.005106 -0.003791 6 H -0.009702 -0.010224 -0.008541 -0.000709 -0.000187 -0.002474 7 C 0.005665 -0.017952 -0.011122 0.021399 0.001119 0.000298 8 H -0.017952 0.016064 0.008025 0.007074 0.004913 0.002892 9 H -0.011122 0.008025 0.028537 -0.007300 0.000601 0.000913 10 C 0.021399 0.007074 -0.007300 -0.023565 0.009071 -0.007190 11 H 0.001119 0.004913 0.000601 0.009071 0.003034 -0.003577 12 C 0.000298 0.002892 0.000913 -0.007190 -0.003577 0.015502 13 H 0.004658 0.000938 0.000142 -0.002005 0.000170 0.001495 14 H -0.003225 0.000724 0.001715 0.004121 0.000544 -0.002569 15 H 0.000558 -0.000730 -0.000971 -0.008717 0.000142 0.001607 16 O -0.001010 0.000221 -0.000322 0.001341 0.000186 0.000229 17 O -0.000157 0.000448 0.000937 0.000391 0.000107 0.000006 18 H -0.000080 -0.000041 0.000074 -0.000168 -0.000030 -0.000006 19 O -0.014216 0.004572 0.016712 -0.022050 -0.004583 0.008347 20 O 0.005457 -0.010354 -0.007911 0.019035 -0.003921 -0.002566 13 14 15 16 17 18 1 H -0.000034 -0.000107 0.000026 -0.000149 -0.000038 0.000017 2 C -0.000204 -0.000445 0.000381 -0.000271 -0.000020 0.000048 3 H -0.000007 -0.000410 0.000091 -0.000730 -0.000138 0.000031 4 H -0.000027 0.000300 0.000034 0.001513 0.000281 -0.000078 5 C -0.002841 -0.002170 0.002294 0.000064 -0.000407 -0.000260 6 H -0.000121 -0.000940 0.000103 -0.001925 -0.001581 0.000416 7 C 0.004658 -0.003225 0.000558 -0.001010 -0.000157 -0.000080 8 H 0.000938 0.000724 -0.000730 0.000221 0.000448 -0.000041 9 H 0.000142 0.001715 -0.000971 -0.000322 0.000937 0.000074 10 C -0.002005 0.004121 -0.008717 0.001341 0.000391 -0.000168 11 H 0.000170 0.000544 0.000142 0.000186 0.000107 -0.000030 12 C 0.001495 -0.002569 0.001607 0.000229 0.000006 -0.000006 13 H -0.004533 0.003279 -0.001948 0.000234 0.000111 -0.000046 14 H 0.003279 0.000494 -0.002115 0.000044 -0.000021 0.000077 15 H -0.001948 -0.002115 0.006038 0.000059 -0.000061 0.000003 16 O 0.000234 0.000044 0.000059 0.000435 0.000075 -0.000039 17 O 0.000111 -0.000021 -0.000061 0.000075 0.000025 0.000037 18 H -0.000046 0.000077 0.000003 -0.000039 0.000037 0.000032 19 O -0.000244 -0.000444 0.004203 -0.000065 0.000083 0.000018 20 O -0.000171 0.000171 -0.000180 -0.000046 -0.000046 0.000001 19 20 1 H -0.000158 0.000295 2 C -0.000128 0.000340 3 H -0.000022 0.000004 4 H 0.000046 0.000030 5 C -0.002617 0.005393 6 H -0.001354 0.001124 7 C -0.014216 0.005457 8 H 0.004572 -0.010354 9 H 0.016712 -0.007911 10 C -0.022050 0.019035 11 H -0.004583 -0.003921 12 C 0.008347 -0.002566 13 H -0.000244 -0.000171 14 H -0.000444 0.000171 15 H 0.004203 -0.000180 16 O -0.000065 -0.000046 17 O 0.000083 -0.000046 18 H 0.000018 0.000001 19 O 0.471469 -0.164955 20 O -0.164955 0.860089 Mulliken charges and spin densities: 1 2 1 H 0.306025 0.000376 2 C -1.054053 -0.000839 3 H 0.317167 -0.000059 4 H 0.166215 0.000204 5 C 0.477906 0.002493 6 H 0.447283 0.001889 7 C -0.529484 0.010281 8 H 0.253378 -0.005278 9 H 0.232211 0.004696 10 C 0.622411 -0.016529 11 H 0.297904 0.000501 12 C -0.981681 0.007290 13 H 0.265262 -0.001152 14 H 0.341654 -0.000978 15 H 0.148874 0.000817 16 O -0.499352 -0.000156 17 O -0.269036 0.000033 18 H 0.126293 0.000007 19 O -0.275723 0.294615 20 O -0.393253 0.701790 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.264647 -0.000317 5 C 0.925189 0.004381 7 C -0.043896 0.009699 10 C 0.920314 -0.016028 12 C -0.225891 0.005976 16 O -0.499352 -0.000156 17 O -0.142742 0.000040 19 O -0.275723 0.294615 20 O -0.393253 0.701790 APT charges: 1 1 H 0.010706 2 C -0.006327 3 H 0.009445 4 H 0.000041 5 C 0.506847 6 H -0.074673 7 C -0.057874 8 H 0.009361 9 H 0.006740 10 C 0.430208 11 H -0.033651 12 C -0.013837 13 H 0.011857 14 H 0.041012 15 H 0.000426 16 O -0.337500 17 O -0.307680 18 H 0.247193 19 O -0.312845 20 O -0.129449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.013866 5 C 0.432174 7 C -0.041774 10 C 0.396557 12 C 0.039458 16 O -0.337500 17 O -0.060487 19 O -0.312845 20 O -0.129449 Electronic spatial extent (au): = 1438.3461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4363 Y= 0.7851 Z= 0.2095 Tot= 3.5311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0291 YY= -53.9256 ZZ= -52.9971 XY= -2.4487 XZ= 6.1208 YZ= 0.2198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7118 YY= 1.3916 ZZ= 2.3202 XY= -2.4487 XZ= 6.1208 YZ= 0.2198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.8465 YYY= -1.3288 ZZZ= -3.8226 XYY= -2.4587 XXY= -9.8797 XXZ= -6.4689 XZZ= -0.8831 YZZ= -1.8448 YYZ= -1.2635 XYZ= -2.2118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1036.2849 YYYY= -455.4018 ZZZZ= -225.5390 XXXY= 33.5580 XXXZ= 72.4422 YYYX= 9.5774 YYYZ= 2.3483 ZZZX= 4.0866 ZZZY= 1.8407 XXYY= -249.9038 XXZZ= -205.2462 YYZZ= -111.7378 XXYZ= 13.6872 YYXZ= 2.4788 ZZXY= 6.2701 N-N= 5.004891935735D+02 E-N=-2.167994339938D+03 KE= 4.950193131270D+02 Exact polarizability: 90.304 4.924 84.874 -0.534 0.003 73.658 Approx polarizability: 87.904 6.536 91.248 -1.168 0.932 83.221 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05537 0.01976 0.01847 2 C(13) -0.00004 -0.04744 -0.01693 -0.01582 3 H(1) 0.00003 0.14768 0.05269 0.04926 4 H(1) 0.00008 0.34479 0.12303 0.11501 5 C(13) -0.00075 -0.84083 -0.30003 -0.28047 6 H(1) 0.00041 1.82998 0.65298 0.61042 7 C(13) 0.00415 4.67032 1.66649 1.55785 8 H(1) -0.00041 -1.84795 -0.65939 -0.61641 9 H(1) -0.00020 -0.88246 -0.31488 -0.29436 10 C(13) -0.01033 -11.61609 -4.14491 -3.87471 11 H(1) 0.00315 14.08801 5.02695 4.69925 12 C(13) 0.00052 0.58320 0.20810 0.19453 13 H(1) -0.00013 -0.59135 -0.21101 -0.19725 14 H(1) -0.00039 -1.75223 -0.62524 -0.58448 15 H(1) -0.00011 -0.47161 -0.16828 -0.15731 16 O(17) 0.00013 -0.07795 -0.02781 -0.02600 17 O(17) 0.00003 -0.02016 -0.00719 -0.00673 18 H(1) 0.00000 0.00678 0.00242 0.00226 19 O(17) 0.04048 -24.53752 -8.75560 -8.18484 20 O(17) 0.03970 -24.06459 -8.58685 -8.02708 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001726 -0.000025 -0.001702 2 Atom 0.002331 -0.001070 -0.001261 3 Atom 0.001752 -0.001282 -0.000470 4 Atom 0.001213 -0.000498 -0.000715 5 Atom 0.005503 -0.002573 -0.002929 6 Atom 0.002534 -0.001347 -0.001187 7 Atom 0.006003 -0.005118 -0.000885 8 Atom 0.013137 -0.005693 -0.007444 9 Atom 0.006081 -0.004047 -0.002034 10 Atom 0.014368 -0.007599 -0.006770 11 Atom 0.005671 -0.007559 0.001888 12 Atom 0.002996 -0.000253 -0.002743 13 Atom 0.001085 0.002418 -0.003502 14 Atom 0.001906 -0.001353 -0.000553 15 Atom -0.002310 0.000523 0.001787 16 Atom 0.001489 -0.000687 -0.000802 17 Atom 0.001801 -0.000677 -0.001124 18 Atom 0.001175 -0.000531 -0.000643 19 Atom -0.411774 -0.862987 1.274760 20 Atom -0.773873 -1.495521 2.269394 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002572 -0.000988 0.000710 2 Atom -0.001598 -0.000993 0.000523 3 Atom -0.001187 -0.001996 0.000680 4 Atom -0.000885 -0.000586 0.000262 5 Atom -0.001361 -0.000237 0.000009 6 Atom -0.000880 0.000636 -0.000229 7 Atom -0.009298 0.011707 -0.013795 8 Atom -0.005271 0.006355 -0.003279 9 Atom 0.002817 0.005132 0.001799 10 Atom 0.000870 -0.009311 -0.003152 11 Atom -0.003451 -0.014645 0.002598 12 Atom 0.007110 -0.004529 -0.003133 13 Atom 0.005916 -0.001560 -0.001862 14 Atom 0.002286 -0.002741 -0.001358 15 Atom 0.003546 -0.003854 -0.005881 16 Atom 0.000530 -0.000620 -0.000533 17 Atom 0.000826 0.000185 -0.000010 18 Atom 0.000414 0.000156 0.000025 19 Atom 0.029790 0.878875 0.112208 20 Atom 0.050454 1.638403 0.170525 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -1.051 -0.375 -0.350 0.1623 -0.1419 0.9765 1 H(1) Bbb -0.0019 -0.996 -0.355 -0.332 0.5857 0.8103 0.0204 Bcc 0.0038 2.046 0.730 0.683 0.7941 -0.5686 -0.2146 Baa -0.0018 -0.237 -0.084 -0.079 0.2292 0.8649 -0.4466 2 C(13) Bbb -0.0015 -0.198 -0.071 -0.066 0.3703 0.3469 0.8617 Bcc 0.0032 0.435 0.155 0.145 0.9002 -0.3629 -0.2407 Baa -0.0017 -0.903 -0.322 -0.301 0.3840 0.9158 0.1179 3 H(1) Bbb -0.0016 -0.875 -0.312 -0.292 0.4108 -0.2838 0.8664 Bcc 0.0033 1.777 0.634 0.593 0.8269 -0.2843 -0.4852 Baa -0.0009 -0.475 -0.170 -0.159 -0.0364 -0.6108 0.7910 4 H(1) Bbb -0.0009 -0.462 -0.165 -0.154 0.4534 0.6952 0.5577 Bcc 0.0018 0.937 0.334 0.312 0.8906 -0.3789 -0.2516 Baa -0.0029 -0.395 -0.141 -0.132 0.0580 0.1893 0.9802 5 C(13) Bbb -0.0028 -0.374 -0.134 -0.125 0.1533 0.9685 -0.1961 Bcc 0.0057 0.769 0.274 0.257 0.9865 -0.1617 -0.0272 Baa -0.0016 -0.836 -0.298 -0.279 0.1534 0.9384 0.3096 6 H(1) Bbb -0.0013 -0.677 -0.242 -0.226 -0.2198 -0.2731 0.9365 Bcc 0.0028 1.513 0.540 0.505 0.9634 -0.2117 0.1644 Baa -0.0170 -2.278 -0.813 -0.760 -0.0379 0.7449 0.6661 7 C(13) Bbb -0.0066 -0.892 -0.318 -0.297 0.7617 0.4530 -0.4633 Bcc 0.0236 3.170 1.131 1.057 0.6468 -0.4898 0.5846 Baa -0.0102 -5.442 -1.942 -1.815 -0.1272 0.4820 0.8669 8 H(1) Bbb -0.0064 -3.388 -1.209 -1.130 0.3607 0.8366 -0.4123 Bcc 0.0165 8.830 3.151 2.945 0.9240 -0.2603 0.2803 Baa -0.0051 -2.727 -0.973 -0.910 0.0566 0.8180 -0.5724 9 H(1) Bbb -0.0043 -2.281 -0.814 -0.761 -0.4884 0.5227 0.6987 Bcc 0.0094 5.008 1.787 1.671 0.8708 0.2401 0.4291 Baa -0.0119 -1.602 -0.572 -0.534 0.2671 0.5306 0.8045 10 C(13) Bbb -0.0061 -0.817 -0.292 -0.273 -0.2513 0.8443 -0.4734 Bcc 0.0180 2.420 0.863 0.807 0.9303 0.0757 -0.3589 Baa -0.0110 -5.882 -2.099 -1.962 0.6684 0.1147 0.7349 11 H(1) Bbb -0.0082 -4.382 -1.564 -1.462 0.0420 0.9806 -0.1913 Bcc 0.0192 10.265 3.663 3.424 0.7426 -0.1587 -0.6506 Baa -0.0060 -0.810 -0.289 -0.270 0.6773 -0.6772 0.2874 12 C(13) Bbb -0.0048 -0.650 -0.232 -0.217 0.0892 0.4633 0.8817 Bcc 0.0109 1.460 0.521 0.487 0.7303 0.5716 -0.3742 Baa -0.0042 -2.256 -0.805 -0.753 -0.6622 0.6785 0.3180 13 H(1) Bbb -0.0040 -2.123 -0.758 -0.708 0.3702 -0.0728 0.9261 Bcc 0.0082 4.379 1.563 1.461 0.6515 0.7310 -0.2030 Baa -0.0025 -1.354 -0.483 -0.452 -0.5226 0.8398 -0.1470 14 H(1) Bbb -0.0023 -1.220 -0.435 -0.407 0.3571 0.3723 0.8567 Bcc 0.0048 2.574 0.918 0.859 0.7742 0.3952 -0.4944 Baa -0.0048 -2.553 -0.911 -0.851 -0.3566 0.7903 0.4982 15 H(1) Bbb -0.0046 -2.468 -0.881 -0.823 0.8405 0.0385 0.5405 Bcc 0.0094 5.021 1.792 1.675 -0.4080 -0.6115 0.6780 Baa -0.0013 0.093 0.033 0.031 0.0493 0.6393 0.7674 16 O(17) Bbb -0.0005 0.038 0.014 0.013 -0.3689 0.7257 -0.5808 Bcc 0.0018 -0.131 -0.047 -0.044 0.9282 0.2544 -0.2716 Baa -0.0012 0.083 0.030 0.028 -0.1288 0.2452 0.9609 17 O(17) Bbb -0.0009 0.066 0.023 0.022 -0.2636 0.9256 -0.2715 Bcc 0.0021 -0.149 -0.053 -0.050 0.9560 0.2882 0.0546 Baa -0.0007 -0.352 -0.126 -0.117 -0.1440 0.2804 0.9490 18 H(1) Bbb -0.0006 -0.332 -0.119 -0.111 -0.1886 0.9336 -0.3045 Bcc 0.0013 0.684 0.244 0.228 0.9714 0.2229 0.0815 Baa -0.8715 63.059 22.501 21.034 0.1587 0.9805 -0.1163 19 O(17) Bbb -0.7833 56.677 20.224 18.905 0.9064 -0.1914 -0.3766 Bcc 1.6547 -119.736 -42.725 -39.939 0.3915 0.0456 0.9190 Baa -1.5184 109.868 39.204 36.648 0.5262 0.8083 -0.2640 20 O(17) Bbb -1.4723 106.538 38.015 35.537 0.7508 -0.5874 -0.3020 Bcc 2.9907 -216.406 -77.219 -72.185 0.3992 0.0393 0.9160 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.8185 -0.0013 -0.0009 -0.0002 6.0409 12.7172 Low frequencies --- 31.0225 75.9953 108.2566 Diagonal vibrational polarizability: 20.4652887 65.3559973 73.6045631 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 -- 30.9861 75.9800 108.2560 Red. masses -- 4.2799 4.3218 7.7041 Frc consts -- 0.0024 0.0147 0.0532 IR Inten -- 2.7338 0.9692 1.4029 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.06 0.26 -0.26 0.18 -0.04 0.08 0.02 0.06 2 6 -0.06 -0.11 0.17 -0.12 0.08 0.01 0.02 0.05 0.01 3 1 -0.07 -0.20 0.13 0.01 0.13 -0.02 -0.08 0.05 0.04 4 1 -0.08 -0.15 0.19 -0.17 -0.06 0.08 0.03 0.09 -0.08 5 6 -0.01 0.00 0.05 -0.04 0.08 0.01 0.07 0.05 0.01 6 1 0.01 0.08 0.08 -0.06 0.04 0.01 0.14 0.06 -0.03 7 6 0.01 0.06 0.05 0.00 0.17 0.01 0.07 0.00 0.11 8 1 -0.03 0.07 0.03 0.01 0.26 0.14 0.15 0.00 0.18 9 1 0.03 0.04 0.06 0.06 0.27 -0.11 0.10 0.03 0.07 10 6 0.04 0.11 0.04 -0.05 0.02 -0.02 -0.03 -0.08 0.15 11 1 0.15 0.18 -0.05 0.04 -0.04 0.03 -0.16 -0.16 0.26 12 6 -0.01 0.20 0.21 -0.15 0.01 -0.10 -0.03 -0.17 -0.04 13 1 -0.15 0.13 0.30 -0.34 0.09 -0.15 0.11 -0.08 -0.15 14 1 0.04 0.33 0.29 -0.08 0.09 0.02 -0.09 -0.28 -0.14 15 1 0.03 0.22 0.17 -0.11 -0.14 -0.21 -0.10 -0.22 0.01 16 8 -0.02 -0.07 -0.07 0.04 0.02 0.02 0.00 0.07 -0.05 17 8 0.03 0.03 -0.18 0.30 -0.13 0.11 0.16 0.02 -0.04 18 1 0.03 0.04 -0.21 0.29 -0.31 0.00 0.19 0.01 -0.19 19 8 -0.02 -0.05 -0.03 -0.08 -0.08 -0.06 0.06 0.03 0.30 20 8 0.05 -0.13 -0.19 0.05 -0.12 0.02 -0.32 0.03 -0.39 4 5 6 A A A Frequencies -- 162.8468 193.4602 212.6105 Red. masses -- 2.8198 2.4219 1.3441 Frc consts -- 0.0441 0.0534 0.0358 IR Inten -- 5.4092 11.1576 5.0219 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.23 0.24 0.22 -0.13 0.07 -0.05 0.06 -0.11 2 6 0.18 -0.08 0.09 0.12 -0.07 0.01 0.02 0.03 -0.03 3 1 -0.01 -0.28 0.08 0.05 -0.14 0.01 0.11 0.09 -0.04 4 1 0.29 0.17 0.05 0.17 0.04 0.01 0.00 -0.02 0.02 5 6 0.00 0.03 -0.02 0.03 -0.03 -0.03 0.01 0.00 0.01 6 1 0.04 0.17 0.02 -0.07 -0.03 0.03 0.03 -0.01 -0.01 7 6 -0.06 -0.09 -0.06 0.02 0.02 -0.10 0.00 -0.03 0.03 8 1 -0.05 -0.16 -0.16 0.01 0.04 -0.08 0.02 -0.05 0.03 9 1 -0.14 -0.14 0.01 0.04 0.02 -0.11 -0.01 -0.03 0.04 10 6 -0.05 -0.01 -0.05 -0.05 0.04 -0.04 0.01 -0.05 0.02 11 1 -0.06 0.05 -0.10 -0.10 0.05 -0.05 0.04 -0.05 0.02 12 6 -0.03 0.04 0.05 -0.16 0.07 -0.03 0.03 -0.04 0.06 13 1 0.09 -0.05 0.13 -0.49 0.12 -0.03 -0.48 0.04 0.05 14 1 -0.09 0.05 -0.06 -0.02 0.24 0.20 0.28 0.12 0.52 15 1 -0.10 0.16 0.17 -0.05 -0.10 -0.21 0.30 -0.24 -0.30 16 8 -0.10 0.09 -0.06 0.14 -0.08 0.04 0.00 0.00 -0.01 17 8 0.14 -0.07 0.05 -0.03 0.01 -0.02 0.02 0.01 -0.03 18 1 0.22 -0.06 -0.29 -0.17 -0.23 0.48 0.09 0.16 -0.22 19 8 -0.05 0.02 -0.05 0.00 0.03 0.10 -0.02 0.00 -0.06 20 8 -0.06 0.05 0.05 -0.05 0.03 0.00 -0.07 0.05 0.03 7 8 9 A A A Frequencies -- 220.9451 232.4430 263.1687 Red. masses -- 1.6355 1.1325 2.2210 Frc consts -- 0.0470 0.0361 0.0906 IR Inten -- 69.8634 9.3673 14.9225 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.08 0.10 -0.33 0.22 -0.26 0.22 -0.10 0.05 2 6 -0.01 -0.04 0.01 0.06 -0.01 0.01 -0.01 0.06 -0.04 3 1 -0.13 -0.11 0.03 0.55 0.12 -0.12 -0.30 0.07 0.07 4 1 0.00 0.01 -0.06 -0.04 -0.34 0.37 0.05 0.27 -0.29 5 6 0.01 -0.02 -0.02 0.01 -0.01 0.01 0.02 -0.01 0.03 6 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.07 -0.09 0.04 7 6 0.03 0.03 -0.03 -0.01 -0.01 -0.03 0.00 0.03 0.00 8 1 0.00 0.06 -0.01 0.00 -0.02 -0.04 0.02 0.03 0.04 9 1 0.06 0.04 -0.04 -0.03 -0.02 -0.02 -0.01 0.05 -0.02 10 6 0.02 0.03 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.00 11 1 -0.01 0.02 0.00 -0.02 0.01 -0.03 -0.01 -0.01 -0.01 12 6 -0.05 0.03 -0.06 -0.04 0.02 0.01 -0.01 0.00 0.05 13 1 -0.19 0.09 -0.10 0.10 -0.03 0.04 0.25 -0.08 0.10 14 1 0.00 0.09 0.03 -0.11 0.00 -0.13 -0.13 -0.09 -0.16 15 1 -0.02 -0.09 -0.14 -0.12 0.10 0.13 -0.12 0.17 0.22 16 8 -0.01 0.00 0.00 0.03 -0.02 0.01 0.17 -0.11 0.08 17 8 -0.08 -0.07 0.10 0.00 0.00 -0.01 0.03 0.04 -0.04 18 1 0.18 0.58 -0.65 0.07 0.20 -0.20 0.16 0.45 -0.35 19 8 0.05 0.02 0.06 -0.01 0.00 0.02 -0.09 -0.02 -0.08 20 8 0.05 -0.01 -0.02 -0.03 0.01 0.01 -0.08 0.00 0.03 10 11 12 A A A Frequencies -- 325.0333 346.9569 365.1681 Red. masses -- 3.3073 2.8500 2.6278 Frc consts -- 0.2059 0.2021 0.2065 IR Inten -- 4.7175 0.3412 3.7599 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.02 -0.13 -0.23 0.12 0.33 0.20 -0.10 -0.14 2 6 0.03 0.08 0.00 -0.13 -0.07 0.07 0.15 -0.02 -0.04 3 1 0.05 0.16 0.02 -0.18 -0.24 0.02 0.27 -0.09 -0.11 4 1 0.08 0.20 0.00 -0.23 -0.28 0.08 0.23 0.10 0.14 5 6 -0.11 0.00 0.08 0.05 0.10 -0.11 -0.05 0.01 -0.06 6 1 -0.20 -0.01 0.12 0.00 0.14 -0.07 -0.06 0.03 -0.04 7 6 -0.17 -0.07 -0.07 0.00 0.01 -0.14 0.01 0.17 0.04 8 1 -0.21 -0.17 -0.26 0.11 -0.06 -0.14 0.03 0.31 0.28 9 1 -0.31 -0.17 0.07 -0.10 0.01 -0.14 0.24 0.28 -0.14 10 6 -0.10 0.07 -0.06 -0.08 -0.03 -0.08 -0.07 0.07 0.08 11 1 -0.22 0.10 -0.07 -0.16 0.01 -0.11 -0.03 0.03 0.12 12 6 0.11 0.00 -0.07 0.13 -0.03 0.06 0.13 -0.02 0.01 13 1 0.06 0.06 -0.12 0.15 -0.12 0.15 0.25 0.03 -0.06 14 1 0.20 -0.16 0.14 0.21 -0.15 0.22 0.16 -0.27 0.10 15 1 0.30 0.02 -0.27 0.31 0.17 -0.05 0.27 0.07 -0.09 16 8 -0.03 -0.07 0.08 0.13 0.08 -0.04 -0.01 -0.03 -0.05 17 8 0.10 0.06 -0.08 -0.01 0.03 0.08 -0.07 -0.09 0.01 18 1 0.12 0.08 -0.19 0.00 0.11 0.09 -0.06 -0.04 0.00 19 8 -0.01 0.03 0.16 -0.03 -0.03 0.06 -0.13 0.01 0.02 20 8 0.12 -0.09 -0.02 -0.05 -0.04 0.03 -0.02 -0.07 0.01 13 14 15 A A A Frequencies -- 449.7035 514.9307 535.4808 Red. masses -- 2.4522 4.0250 4.9975 Frc consts -- 0.2922 0.6288 0.8443 IR Inten -- 0.6573 6.5218 10.6499 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.03 0.09 0.03 0.21 0.04 -0.04 0.04 -0.05 2 6 -0.01 -0.06 0.00 0.02 0.24 0.14 -0.01 0.04 0.02 3 1 0.00 -0.13 -0.04 0.03 0.36 0.18 -0.07 0.21 0.11 4 1 -0.05 -0.17 0.02 0.03 0.29 0.08 -0.05 0.00 -0.14 5 6 0.06 0.01 -0.05 0.05 0.17 0.06 0.08 -0.06 0.09 6 1 0.09 0.00 -0.08 0.09 0.31 0.10 0.14 -0.04 0.08 7 6 0.00 -0.11 0.09 -0.04 -0.01 0.01 0.09 -0.01 -0.03 8 1 0.04 -0.35 -0.24 0.08 -0.25 -0.25 -0.07 -0.02 -0.19 9 1 -0.06 -0.38 0.41 -0.35 -0.14 0.22 0.04 -0.10 0.08 10 6 -0.01 0.13 0.16 0.00 -0.02 -0.01 0.15 0.12 -0.08 11 1 0.04 0.12 0.15 0.01 -0.02 -0.01 0.25 0.19 -0.17 12 6 -0.01 0.02 -0.08 -0.01 -0.02 0.01 0.13 0.22 -0.17 13 1 0.02 0.25 -0.32 -0.03 -0.03 0.03 0.18 0.33 -0.29 14 1 -0.04 -0.13 -0.11 -0.01 0.02 0.00 0.13 0.09 -0.16 15 1 -0.04 -0.20 -0.15 -0.02 -0.02 0.02 0.17 0.14 -0.24 16 8 0.09 0.03 -0.03 0.09 -0.08 -0.15 -0.09 0.00 0.01 17 8 0.01 0.02 0.02 -0.13 -0.24 -0.03 -0.01 -0.01 -0.01 18 1 0.01 0.06 0.05 -0.12 -0.09 0.04 -0.02 -0.08 -0.01 19 8 -0.14 0.06 -0.05 0.03 0.00 0.00 -0.01 -0.19 0.06 20 8 0.03 -0.03 -0.01 0.01 0.01 0.00 -0.27 -0.06 0.12 16 17 18 A A A Frequencies -- 630.0662 828.6309 859.8761 Red. masses -- 2.9347 3.1474 2.3641 Frc consts -- 0.6864 1.2733 1.0299 IR Inten -- 1.1854 3.3006 8.0042 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.13 -0.04 -0.01 -0.20 -0.30 0.04 0.07 0.18 2 6 0.01 0.03 0.05 0.00 -0.11 -0.05 -0.01 0.05 0.00 3 1 -0.13 0.41 0.25 0.02 0.13 0.04 0.03 -0.20 -0.12 4 1 -0.12 -0.15 -0.32 0.01 -0.06 -0.21 0.02 0.05 0.20 5 6 0.21 -0.12 0.13 0.04 -0.05 0.08 -0.02 0.04 -0.05 6 1 0.28 0.01 0.14 0.26 0.11 0.02 -0.03 -0.12 -0.10 7 6 0.12 -0.06 -0.07 -0.18 -0.01 0.23 0.05 -0.02 0.02 8 1 0.08 0.11 0.17 -0.25 0.10 0.33 0.08 -0.05 0.01 9 1 0.21 0.09 -0.26 -0.28 0.17 0.05 0.03 -0.01 0.02 10 6 -0.11 0.00 -0.05 -0.04 -0.07 -0.10 0.16 -0.08 -0.08 11 1 -0.31 0.05 -0.05 -0.08 -0.14 -0.02 -0.07 -0.21 0.11 12 6 -0.02 -0.01 0.00 0.03 0.08 -0.09 0.09 0.00 -0.07 13 1 0.00 -0.07 0.06 -0.05 -0.11 0.13 -0.23 -0.23 0.22 14 1 0.02 -0.06 0.08 0.07 0.30 -0.06 0.08 0.63 -0.19 15 1 0.07 0.11 -0.03 0.02 0.27 0.00 -0.17 0.01 0.19 16 8 -0.08 0.02 -0.01 0.12 0.07 -0.13 -0.02 -0.03 0.04 17 8 -0.01 -0.02 -0.01 0.00 0.01 0.04 0.00 -0.01 -0.02 18 1 -0.02 -0.08 0.01 0.00 0.09 0.09 0.00 -0.01 -0.03 19 8 -0.14 0.10 0.00 0.00 0.01 0.04 -0.17 0.09 0.07 20 8 0.07 -0.02 -0.03 0.01 -0.01 0.00 0.01 -0.04 0.00 19 20 21 A A A Frequencies -- 887.0381 902.0514 947.3162 Red. masses -- 1.9014 1.9679 1.8741 Frc consts -- 0.8815 0.9435 0.9909 IR Inten -- 3.9872 1.3606 8.8663 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.22 -0.30 0.01 0.15 0.27 0.10 -0.28 -0.28 2 6 -0.02 -0.11 -0.04 0.03 0.01 -0.07 -0.09 0.02 0.08 3 1 0.02 0.14 0.04 -0.04 -0.29 -0.17 0.18 0.13 0.03 4 1 0.01 0.00 -0.19 -0.03 -0.17 0.04 0.12 0.41 0.29 5 6 0.03 0.00 0.08 0.09 0.06 -0.01 -0.10 -0.06 0.00 6 1 0.00 0.10 0.14 0.11 -0.19 -0.12 -0.04 -0.05 -0.04 7 6 0.03 0.18 -0.06 0.05 0.06 0.11 0.15 -0.04 0.01 8 1 -0.08 -0.10 -0.58 0.12 -0.13 -0.13 0.22 -0.14 -0.07 9 1 -0.30 -0.12 0.34 -0.16 -0.08 0.31 0.24 -0.18 0.14 10 6 0.08 0.04 -0.02 -0.12 -0.02 -0.04 -0.07 -0.02 0.00 11 1 0.11 -0.11 0.13 -0.06 -0.18 0.11 -0.08 -0.14 0.13 12 6 -0.02 -0.10 0.03 -0.05 0.04 -0.06 -0.03 0.04 -0.06 13 1 -0.03 -0.21 0.15 0.08 -0.19 0.17 0.04 -0.15 0.13 14 1 0.01 -0.03 0.08 0.06 -0.07 0.16 0.06 0.01 0.11 15 1 -0.01 -0.01 0.07 0.19 0.48 -0.12 0.13 0.36 -0.08 16 8 -0.02 0.01 -0.02 -0.06 -0.03 0.09 0.02 -0.01 -0.07 17 8 0.00 0.01 0.01 -0.01 -0.03 -0.04 0.01 0.06 0.05 18 1 0.00 -0.02 0.01 -0.01 -0.05 -0.05 0.01 0.01 0.02 19 8 -0.04 0.02 0.02 0.05 -0.02 -0.02 0.01 0.00 -0.02 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1021.0368 1032.0854 1043.3112 Red. masses -- 3.3270 2.1655 1.6724 Frc consts -- 2.0436 1.3591 1.0726 IR Inten -- 6.1347 3.3507 4.6117 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.32 -0.43 0.13 -0.12 0.04 0.10 -0.22 -0.16 2 6 -0.05 -0.13 -0.01 -0.08 0.05 0.01 -0.07 -0.04 -0.06 3 1 0.06 0.18 0.07 0.14 -0.22 -0.18 0.13 -0.16 -0.18 4 1 0.03 0.09 -0.16 0.08 0.25 0.39 0.07 0.17 0.16 5 6 -0.05 0.10 0.02 0.02 -0.10 0.04 0.06 0.11 0.06 6 1 -0.16 0.36 0.19 0.19 -0.37 -0.18 0.15 0.03 -0.02 7 6 0.05 -0.03 -0.04 0.01 -0.01 0.04 0.06 0.00 0.03 8 1 0.38 -0.14 0.12 -0.26 0.11 -0.04 0.37 -0.13 0.12 9 1 0.03 0.00 -0.07 -0.06 0.03 0.02 -0.35 0.16 -0.07 10 6 -0.06 -0.06 0.07 0.06 0.05 -0.11 -0.02 -0.05 -0.06 11 1 -0.11 -0.06 0.08 0.08 0.18 -0.25 -0.09 0.21 -0.31 12 6 0.05 0.06 -0.03 -0.07 -0.05 0.05 0.02 0.03 0.06 13 1 -0.05 0.10 -0.05 0.10 -0.01 -0.03 0.03 0.28 -0.21 14 1 0.02 0.20 -0.10 -0.06 -0.34 0.12 -0.07 -0.11 -0.10 15 1 -0.04 0.00 0.03 0.07 -0.06 -0.08 -0.03 -0.27 -0.02 16 8 0.04 0.17 0.19 0.06 0.14 0.04 -0.04 -0.08 -0.01 17 8 -0.03 -0.15 -0.15 -0.01 -0.08 -0.08 0.00 0.04 0.04 18 1 -0.02 0.09 -0.02 -0.01 0.10 0.03 0.00 -0.06 -0.01 19 8 0.01 0.00 -0.02 -0.03 0.02 0.02 -0.02 0.02 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1121.8119 1169.8398 1182.2280 Red. masses -- 2.0236 2.0285 2.1368 Frc consts -- 1.5004 1.6356 1.7596 IR Inten -- 19.8992 12.7580 8.5418 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.05 -0.08 0.11 -0.09 0.04 0.07 -0.14 -0.07 2 6 0.04 -0.04 0.00 -0.06 0.02 -0.07 -0.06 -0.02 -0.05 3 1 -0.08 0.12 0.10 0.07 -0.25 -0.22 0.09 -0.17 -0.17 4 1 -0.04 -0.12 -0.26 0.01 0.07 0.19 0.03 0.10 0.13 5 6 -0.08 0.11 -0.04 0.06 0.03 0.09 0.06 0.10 0.05 6 1 -0.11 0.37 0.09 0.05 0.12 0.14 0.17 0.29 0.08 7 6 0.03 -0.07 0.07 -0.05 -0.06 -0.12 -0.01 -0.09 0.00 8 1 0.07 -0.03 0.17 -0.24 0.14 0.01 -0.16 0.12 0.16 9 1 0.26 -0.04 -0.01 -0.15 0.13 -0.32 0.27 -0.02 -0.12 10 6 0.15 0.00 -0.10 0.10 -0.08 0.14 -0.02 0.20 0.02 11 1 0.22 0.07 -0.18 0.06 -0.31 0.39 -0.02 0.30 -0.08 12 6 -0.13 -0.01 0.01 -0.06 0.07 -0.03 0.01 -0.12 -0.07 13 1 0.23 -0.09 0.04 0.20 0.04 -0.02 -0.20 -0.43 0.28 14 1 -0.03 -0.41 0.24 0.02 -0.12 0.16 0.09 0.18 0.06 15 1 0.21 0.23 -0.23 0.17 0.29 -0.17 -0.12 0.10 0.17 16 8 0.00 -0.04 0.02 0.00 -0.01 -0.02 -0.01 -0.04 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 0.01 19 8 -0.06 0.02 0.04 -0.03 0.00 0.00 0.05 -0.01 -0.02 20 8 0.01 0.01 -0.01 0.02 0.02 -0.01 -0.03 -0.03 0.02 28 29 30 A A A Frequencies -- 1205.2338 1277.0175 1281.7137 Red. masses -- 2.3204 2.5784 2.0121 Frc consts -- 1.9859 2.4774 1.9475 IR Inten -- 30.8286 14.6799 1.6359 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.20 0.27 -0.05 0.06 0.01 0.03 -0.05 -0.01 2 6 0.05 0.04 -0.13 0.03 -0.01 0.01 -0.03 0.00 -0.01 3 1 -0.20 -0.39 -0.21 -0.07 0.07 0.08 0.06 -0.05 -0.06 4 1 -0.09 -0.33 0.03 0.00 -0.06 -0.05 0.00 0.05 0.02 5 6 -0.14 -0.03 0.22 -0.04 -0.03 0.00 0.02 0.03 -0.01 6 1 -0.30 0.16 0.39 -0.17 -0.32 -0.05 0.17 0.31 0.02 7 6 0.09 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 8 1 0.19 -0.08 -0.01 0.34 -0.10 0.15 -0.46 0.16 -0.19 9 1 0.18 -0.14 0.12 -0.56 0.23 -0.17 0.45 -0.19 0.14 10 6 -0.04 -0.01 -0.03 0.06 0.01 0.08 -0.04 -0.06 -0.07 11 1 -0.07 0.05 -0.08 0.08 0.22 -0.14 0.05 -0.32 0.17 12 6 0.02 0.00 0.01 -0.05 -0.01 -0.05 0.01 0.04 0.07 13 1 -0.03 0.04 -0.03 0.06 -0.16 0.10 0.02 0.21 -0.12 14 1 -0.01 0.01 -0.04 0.06 -0.03 0.16 -0.09 -0.09 -0.11 15 1 -0.04 -0.08 0.03 0.03 0.19 -0.03 0.02 -0.18 -0.04 16 8 0.04 0.05 -0.08 0.01 0.02 -0.02 0.00 -0.02 0.02 17 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.09 0.08 0.00 0.01 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.09 0.19 -0.05 0.07 0.15 -0.03 20 8 0.00 -0.01 0.00 -0.09 -0.18 0.05 -0.06 -0.13 0.04 31 32 33 A A A Frequencies -- 1330.0016 1367.5268 1378.5136 Red. masses -- 1.3055 1.4110 1.3734 Frc consts -- 1.3606 1.5548 1.5377 IR Inten -- 9.2804 4.9990 15.9835 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.07 0.03 0.04 0.09 0.24 -0.06 0.02 -0.10 2 6 -0.03 0.02 0.00 -0.02 0.02 -0.04 0.02 -0.01 0.02 3 1 0.10 -0.04 -0.07 -0.01 0.09 -0.01 -0.04 -0.06 0.01 4 1 -0.02 0.04 0.02 0.05 0.11 0.23 -0.02 -0.05 -0.14 5 6 0.08 -0.04 0.00 0.00 -0.13 -0.08 -0.06 0.06 0.03 6 1 -0.18 -0.02 0.16 0.15 0.71 0.20 0.25 -0.13 -0.23 7 6 -0.11 0.03 -0.03 0.01 0.04 0.02 0.07 -0.02 -0.02 8 1 0.40 -0.17 0.16 -0.04 0.00 -0.08 -0.33 0.15 -0.14 9 1 0.25 -0.11 0.06 -0.16 0.03 0.06 -0.05 0.01 -0.04 10 6 -0.04 -0.01 -0.02 0.00 -0.06 0.05 -0.07 -0.07 0.06 11 1 0.75 -0.09 -0.07 0.00 0.29 -0.31 0.59 0.16 -0.30 12 6 0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.01 -0.03 -0.02 13 1 -0.04 -0.03 0.02 0.04 0.00 -0.04 -0.04 0.07 -0.10 14 1 0.00 0.00 -0.03 0.04 0.12 0.03 0.02 0.21 -0.06 15 1 0.00 0.02 0.01 0.03 0.13 0.00 0.06 0.20 0.02 16 8 -0.01 0.01 0.00 0.00 -0.01 0.03 -0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 18 1 0.00 -0.06 -0.05 0.00 -0.02 -0.02 0.01 0.20 0.17 19 8 -0.01 0.02 0.03 0.00 0.01 0.00 -0.02 0.01 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1386.9075 1405.0477 1416.4323 Red. masses -- 1.1614 1.2376 1.3076 Frc consts -- 1.3162 1.4395 1.5457 IR Inten -- 6.9295 70.5613 14.5972 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.06 0.03 0.00 0.01 -0.05 -0.12 0.21 0.43 2 6 0.02 0.01 -0.01 0.02 0.02 0.00 -0.01 -0.09 -0.07 3 1 -0.07 0.01 0.03 -0.07 -0.06 0.00 0.06 0.42 0.12 4 1 0.01 -0.01 0.04 -0.04 -0.09 -0.01 0.19 0.31 0.19 5 6 -0.06 -0.04 0.01 -0.07 -0.03 0.01 0.01 0.03 0.00 6 1 0.51 0.21 -0.21 0.29 0.16 -0.11 -0.29 -0.06 0.13 7 6 -0.02 0.00 -0.03 0.05 -0.03 -0.01 0.07 -0.05 0.01 8 1 0.30 -0.13 0.07 -0.01 0.04 0.05 -0.15 0.12 0.09 9 1 -0.08 0.05 -0.07 -0.28 0.09 -0.08 -0.25 0.05 -0.03 10 6 0.00 0.05 -0.03 -0.03 0.04 -0.02 -0.04 0.05 -0.04 11 1 0.09 -0.21 0.23 0.27 -0.19 0.16 0.25 -0.19 0.15 12 6 0.01 0.02 0.00 0.02 0.02 0.00 0.01 0.00 0.02 13 1 -0.02 -0.05 0.08 -0.10 -0.03 0.06 -0.07 0.01 0.01 14 1 0.01 -0.15 0.05 0.00 -0.14 0.00 -0.03 -0.04 -0.06 15 1 -0.09 -0.13 0.04 -0.09 -0.08 0.07 -0.01 -0.04 0.02 16 8 -0.03 -0.02 0.01 0.05 0.01 0.03 -0.01 0.00 -0.01 17 8 0.03 -0.02 -0.01 -0.03 0.03 0.01 0.00 -0.01 0.00 18 1 0.03 0.44 0.38 -0.03 -0.57 -0.48 0.01 0.10 0.08 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1430.6938 1433.7209 1483.8897 Red. masses -- 1.3411 1.4231 1.0732 Frc consts -- 1.6174 1.7236 1.3923 IR Inten -- 13.9986 2.9636 1.5999 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 0.04 -0.12 0.17 0.29 -0.19 0.12 -0.12 2 6 0.00 0.00 -0.01 0.01 -0.08 -0.06 0.01 0.00 0.02 3 1 -0.03 0.05 0.02 -0.03 0.31 0.12 -0.03 -0.19 -0.05 4 1 0.00 -0.02 0.05 0.15 0.18 0.17 0.06 0.17 -0.09 5 6 -0.02 -0.01 0.01 -0.04 0.05 0.08 0.01 -0.01 0.00 6 1 0.13 0.01 -0.06 0.39 -0.20 -0.27 0.04 0.04 0.00 7 6 -0.02 -0.01 0.00 -0.07 0.04 -0.05 0.01 0.01 -0.07 8 1 0.17 -0.10 0.03 0.14 -0.06 -0.01 0.01 0.33 0.46 9 1 0.01 0.04 -0.07 0.38 -0.17 0.10 -0.22 -0.35 0.40 10 6 0.01 0.07 -0.04 0.03 -0.05 0.04 0.00 0.00 0.00 11 1 -0.04 -0.13 0.18 -0.12 0.15 -0.15 -0.02 0.02 -0.01 12 6 -0.04 -0.12 0.08 -0.01 0.02 -0.02 -0.02 0.01 0.01 13 1 0.19 0.28 -0.36 0.07 -0.05 0.04 0.19 -0.13 0.12 14 1 -0.10 0.55 -0.17 0.04 -0.01 0.08 -0.06 0.15 -0.11 15 1 0.35 0.32 -0.15 -0.03 -0.02 -0.01 0.13 -0.18 -0.21 16 8 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.07 -0.06 -0.02 -0.23 -0.20 0.00 0.00 0.01 19 8 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.4671 1494.5266 1507.6724 Red. masses -- 1.0501 1.0431 1.0658 Frc consts -- 1.3762 1.3727 1.4274 IR Inten -- 8.9314 7.4103 5.7728 Atom AN X Y Z X Y Z X Y Z 1 1 0.48 -0.30 0.28 -0.13 0.09 -0.04 -0.06 0.01 -0.13 2 6 -0.03 0.02 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 3 1 0.29 0.34 0.01 0.01 -0.11 -0.04 -0.22 -0.02 0.07 4 1 -0.21 -0.40 -0.04 0.05 0.13 -0.08 0.04 0.00 0.18 5 6 -0.03 0.02 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.03 -0.03 -0.07 -0.04 0.01 0.03 -0.05 -0.01 0.03 7 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.04 8 1 -0.03 0.13 0.14 -0.01 0.04 0.06 -0.05 -0.15 -0.24 9 1 -0.09 -0.10 0.12 -0.01 -0.05 0.06 0.08 0.19 -0.21 10 6 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.01 0.00 11 1 0.01 0.00 -0.01 0.01 -0.08 0.04 0.12 -0.01 -0.01 12 6 -0.01 0.01 -0.01 -0.02 -0.02 -0.03 -0.03 0.03 0.00 13 1 0.23 -0.05 0.02 0.32 0.20 -0.28 0.49 -0.24 0.20 14 1 0.07 0.12 0.12 0.31 0.15 0.56 0.03 0.30 0.05 15 1 -0.05 -0.16 -0.03 -0.36 -0.01 0.35 0.03 -0.45 -0.25 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 0.02 0.02 0.00 -0.01 -0.01 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 -- 1514.6415 3029.6658 3063.4324 Red. masses -- 1.0549 1.0841 1.0362 Frc consts -- 1.4259 5.8630 5.7292 IR Inten -- 11.1117 32.8150 9.1936 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.16 0.27 0.02 0.02 -0.01 0.34 0.38 -0.16 2 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 -0.03 -0.03 3 1 0.55 -0.13 -0.24 -0.02 0.03 -0.05 0.18 -0.22 0.50 4 1 0.01 0.24 -0.57 -0.04 0.02 0.01 -0.45 0.19 0.06 5 6 -0.03 -0.02 0.02 -0.04 0.03 -0.07 0.00 0.00 0.00 6 1 0.05 0.04 0.00 0.46 -0.34 0.80 0.01 -0.01 0.01 7 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.03 -0.12 -0.15 0.05 0.09 -0.06 -0.05 -0.08 0.05 9 1 0.02 0.13 -0.13 -0.02 -0.08 -0.06 0.01 0.06 0.05 10 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.02 0.00 0.00 0.01 0.01 -0.01 -0.05 -0.05 12 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 13 1 0.09 -0.08 0.08 0.00 0.00 0.00 -0.02 -0.15 -0.15 14 1 -0.02 0.07 -0.05 0.00 0.00 0.00 -0.14 0.02 0.07 15 1 0.05 -0.10 -0.10 0.00 0.00 0.00 0.15 -0.05 0.14 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.02 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 -- 3063.7159 3072.4612 3092.7090 Red. masses -- 1.0364 1.0610 1.0859 Frc consts -- 5.7314 5.9012 6.1198 IR Inten -- 13.5268 8.6388 7.7999 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.14 -0.06 0.04 0.04 -0.02 0.05 0.06 -0.02 2 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.07 -0.08 0.18 0.03 -0.04 0.09 0.00 0.00 -0.01 4 1 -0.17 0.07 0.02 -0.06 0.03 0.01 -0.06 0.03 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.07 0.05 -0.12 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.01 0.06 0.01 0.02 0.00 8 1 0.00 0.00 0.00 0.34 0.56 -0.35 -0.10 -0.15 0.10 9 1 0.00 0.00 0.00 -0.09 -0.47 -0.40 -0.01 -0.10 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.05 11 1 -0.01 -0.03 -0.03 0.01 0.05 0.04 0.12 0.67 0.65 12 6 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.01 0.02 13 1 0.05 0.43 0.43 0.00 -0.02 -0.02 -0.01 -0.08 -0.08 14 1 0.38 -0.05 -0.20 -0.01 0.00 0.01 0.06 -0.01 -0.02 15 1 -0.39 0.15 -0.38 0.01 -0.01 0.01 -0.08 0.03 -0.07 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 -- 3122.9513 3140.4681 3142.3701 Red. masses -- 1.1025 1.1022 1.1026 Frc consts -- 6.3352 6.4047 6.4148 IR Inten -- 10.1909 10.4876 28.4721 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.01 -0.31 -0.34 0.13 -0.16 -0.18 0.07 2 6 0.00 0.00 0.00 -0.02 0.06 -0.06 0.00 0.03 -0.03 3 1 0.01 -0.01 0.01 0.22 -0.25 0.60 0.11 -0.12 0.30 4 1 -0.03 0.02 0.00 0.27 -0.11 -0.05 0.11 -0.04 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.04 -0.02 0.06 0.02 -0.01 0.03 7 6 -0.03 -0.08 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.27 0.44 -0.29 -0.03 -0.04 0.03 0.01 0.02 -0.02 9 1 0.10 0.56 0.50 -0.01 -0.03 -0.03 0.01 0.05 0.05 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.03 0.15 0.15 0.00 -0.01 -0.01 0.03 0.15 0.14 12 6 0.00 0.00 0.01 0.01 0.01 0.04 -0.03 -0.02 -0.07 13 1 -0.01 -0.07 -0.07 -0.02 -0.23 -0.22 0.05 0.45 0.43 14 1 0.03 0.00 -0.01 0.05 0.00 -0.02 -0.08 0.00 0.02 15 1 -0.06 0.03 -0.06 -0.21 0.08 -0.20 0.42 -0.17 0.40 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 -- 3148.2371 3158.5145 3834.4975 Red. masses -- 1.1031 1.1013 1.0685 Frc consts -- 6.4419 6.4731 9.2563 IR Inten -- 16.5435 4.1553 43.6952 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.44 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.04 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.71 -0.32 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.01 -0.01 -0.03 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.08 0.03 0.03 0.00 0.00 0.00 13 1 0.00 0.01 0.01 -0.04 -0.17 -0.17 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.77 -0.08 -0.41 0.00 0.00 0.00 15 1 0.01 -0.01 0.01 0.27 -0.10 0.27 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.97 -0.16 0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 724.420101869.349362170.55026 X 0.99962 -0.02578 0.01023 Y 0.02585 0.99965 -0.00631 Z -0.01007 0.00657 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11956 0.04633 0.03990 Rotational constants (GHZ): 2.49129 0.96544 0.83147 Zero-point vibrational energy 436261.9 (Joules/Mol) 104.26909 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.58 109.32 155.76 234.30 278.35 (Kelvin) 305.90 317.89 334.43 378.64 467.65 499.19 525.39 647.02 740.87 770.44 906.52 1192.21 1237.17 1276.25 1297.85 1362.98 1469.04 1484.94 1501.09 1614.04 1683.14 1700.96 1734.06 1837.34 1844.10 1913.57 1967.56 1983.37 1995.45 2021.55 2037.93 2058.45 2062.80 2134.98 2145.89 2150.29 2169.20 2179.23 4359.01 4407.59 4408.00 4420.58 4449.71 4493.22 4518.43 4521.16 4529.61 4544.39 5516.98 Zero-point correction= 0.166163 (Hartree/Particle) Thermal correction to Energy= 0.177107 Thermal correction to Enthalpy= 0.178051 Thermal correction to Gibbs Free Energy= 0.128585 Sum of electronic and zero-point Energies= -497.699608 Sum of electronic and thermal Energies= -497.688664 Sum of electronic and thermal Enthalpies= -497.687720 Sum of electronic and thermal Free Energies= -497.737186 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.136 38.339 104.110 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.465 Vibrational 109.359 32.377 32.654 Vibration 1 0.594 1.984 5.765 Vibration 2 0.599 1.965 3.992 Vibration 3 0.606 1.943 3.300 Vibration 4 0.623 1.888 2.516 Vibration 5 0.635 1.849 2.194 Vibration 6 0.644 1.822 2.021 Vibration 7 0.648 1.809 1.951 Vibration 8 0.653 1.791 1.860 Vibration 9 0.670 1.740 1.641 Vibration 10 0.709 1.625 1.285 Vibration 11 0.725 1.581 1.180 Vibration 12 0.738 1.544 1.100 Vibration 13 0.809 1.362 0.797 Vibration 14 0.870 1.217 0.622 Vibration 15 0.890 1.172 0.575 Q Log10(Q) Ln(Q) Total Bot 0.716198D-59 -59.144967 -136.186319 Total V=0 0.192627D+18 17.284717 39.799531 Vib (Bot) 0.945711D-73 -73.024242 -168.144531 Vib (Bot) 1 0.668144D+01 0.824870 1.899334 Vib (Bot) 2 0.271214D+01 0.433313 0.997739 Vib (Bot) 3 0.189262D+01 0.277062 0.637960 Vib (Bot) 4 0.124035D+01 0.093545 0.215394 Vib (Bot) 5 0.103322D+01 0.014192 0.032678 Vib (Bot) 6 0.933196D+00 -0.030027 -0.069140 Vib (Bot) 7 0.894907D+00 -0.048222 -0.111036 Vib (Bot) 8 0.846431D+00 -0.072408 -0.166726 Vib (Bot) 9 0.736895D+00 -0.132595 -0.305311 Vib (Bot) 10 0.576599D+00 -0.239126 -0.550609 Vib (Bot) 11 0.532812D+00 -0.273426 -0.629586 Vib (Bot) 12 0.500200D+00 -0.300857 -0.692748 Vib (Bot) 13 0.381426D+00 -0.418590 -0.963839 Vib (Bot) 14 0.314922D+00 -0.501797 -1.155431 Vib (Bot) 15 0.297137D+00 -0.527043 -1.213561 Vib (V=0) 0.254356D+04 3.405442 7.841320 Vib (V=0) 1 0.720012D+01 0.857340 1.974098 Vib (V=0) 2 0.325785D+01 0.512931 1.181067 Vib (V=0) 3 0.245755D+01 0.390502 0.899164 Vib (V=0) 4 0.183734D+01 0.264189 0.608317 Vib (V=0) 5 0.164784D+01 0.216915 0.499466 Vib (V=0) 6 0.155870D+01 0.192764 0.443855 Vib (V=0) 7 0.152511D+01 0.183302 0.422069 Vib (V=0) 8 0.148308D+01 0.171164 0.394121 Vib (V=0) 9 0.139051D+01 0.143175 0.329673 Vib (V=0) 10 0.126319D+01 0.101470 0.233644 Vib (V=0) 11 0.123068D+01 0.090144 0.207564 Vib (V=0) 12 0.120725D+01 0.081796 0.188343 Vib (V=0) 13 0.112888D+01 0.052646 0.121223 Vib (V=0) 14 0.109091D+01 0.037789 0.087013 Vib (V=0) 15 0.108163D+01 0.034078 0.078467 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.613722D+06 5.787972 13.327298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004416 0.000003197 -0.000004726 2 6 0.000009699 -0.000009724 0.000000857 3 1 0.000003562 0.000002249 0.000006764 4 1 -0.000005663 0.000002919 0.000002693 5 6 -0.000015988 -0.000014550 0.000013860 6 1 0.000002431 0.000009611 -0.000011765 7 6 0.000001021 0.000001871 0.000002536 8 1 0.000002494 0.000006317 -0.000003370 9 1 0.000001369 -0.000006244 -0.000004110 10 6 -0.000017005 -0.000015531 0.000008124 11 1 0.000001206 0.000003629 0.000004808 12 6 -0.000007469 -0.000002574 -0.000005328 13 1 -0.000002450 -0.000004554 -0.000001089 14 1 -0.000009242 -0.000000426 0.000007193 15 1 0.000001644 -0.000004706 0.000003760 16 8 0.000015702 0.000014867 -0.000007171 17 8 0.000016771 -0.000001858 0.000006476 18 1 -0.000022525 0.000003149 -0.000008818 19 8 0.000013884 0.000024099 -0.000006385 20 8 0.000006143 -0.000011741 -0.000004306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024099 RMS 0.000008901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026561 RMS 0.000006161 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 --- 0.00132 0.00207 0.00230 0.00444 0.00576 Eigenvalues --- 0.00590 0.01158 0.03379 0.03803 0.03883 Eigenvalues --- 0.04183 0.04336 0.04469 0.04521 0.04586 Eigenvalues --- 0.05386 0.05791 0.06887 0.06991 0.07626 Eigenvalues --- 0.10930 0.12394 0.12605 0.13402 0.13679 Eigenvalues --- 0.14520 0.15016 0.18152 0.18378 0.18825 Eigenvalues --- 0.19472 0.20259 0.23041 0.24232 0.27447 Eigenvalues --- 0.28879 0.30206 0.30617 0.32229 0.33442 Eigenvalues --- 0.33724 0.34165 0.34210 0.34417 0.34475 Eigenvalues --- 0.34511 0.34596 0.34839 0.35011 0.35272 Eigenvalues --- 0.36754 0.43634 0.52717 0.53945 Angle between quadratic step and forces= 78.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024294 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 0.00001 0.00000 0.00002 0.00002 2.05838 R2 2.05897 0.00001 0.00000 0.00001 0.00001 2.05898 R3 2.05633 0.00001 0.00000 0.00003 0.00003 2.05635 R4 2.86908 0.00000 0.00000 0.00001 0.00001 2.86909 R5 2.06892 0.00001 0.00000 0.00004 0.00004 2.06897 R6 2.88540 0.00000 0.00000 0.00001 0.00001 2.88541 R7 2.69588 -0.00002 0.00000 -0.00008 -0.00008 2.69580 R8 2.06243 0.00001 0.00000 0.00002 0.00002 2.06245 R9 2.06054 0.00001 0.00000 0.00002 0.00002 2.06056 R10 2.87401 0.00000 0.00000 0.00000 0.00000 2.87401 R11 2.05972 0.00001 0.00000 0.00002 0.00002 2.05974 R12 2.85490 0.00001 0.00000 0.00002 0.00002 2.85491 R13 2.76858 0.00002 0.00000 0.00009 0.00009 2.76868 R14 2.05926 0.00000 0.00000 0.00001 0.00001 2.05927 R15 2.05510 0.00001 0.00000 0.00003 0.00003 2.05513 R16 2.05771 0.00001 0.00000 0.00002 0.00002 2.05773 R17 2.69148 0.00000 0.00000 0.00000 0.00000 2.69148 R18 1.81828 0.00002 0.00000 0.00004 0.00004 1.81833 R19 2.45435 0.00000 0.00000 -0.00003 -0.00003 2.45432 A1 1.89184 0.00000 0.00000 0.00001 0.00001 1.89185 A2 1.89871 0.00000 0.00000 -0.00001 -0.00001 1.89870 A3 1.91552 -0.00001 0.00000 -0.00007 -0.00007 1.91546 A4 1.88712 0.00000 0.00000 -0.00001 -0.00001 1.88710 A5 1.93970 0.00001 0.00000 0.00009 0.00009 1.93979 A6 1.92995 0.00000 0.00000 -0.00002 -0.00002 1.92993 A7 1.90905 0.00000 0.00000 -0.00004 -0.00004 1.90901 A8 1.99718 -0.00001 0.00000 -0.00006 -0.00006 1.99712 A9 1.82117 0.00000 0.00000 0.00002 0.00002 1.82119 A10 1.87203 0.00000 0.00000 -0.00003 -0.00003 1.87200 A11 1.88298 0.00000 0.00000 0.00009 0.00009 1.88307 A12 1.97833 0.00000 0.00000 0.00003 0.00003 1.97835 A13 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A14 1.90119 0.00001 0.00000 0.00003 0.00003 1.90122 A15 2.02774 -0.00001 0.00000 -0.00002 -0.00002 2.02772 A16 1.87539 0.00000 0.00000 0.00001 0.00001 1.87540 A17 1.87945 0.00000 0.00000 0.00002 0.00002 1.87947 A18 1.90670 0.00000 0.00000 -0.00003 -0.00003 1.90667 A19 1.93777 0.00000 0.00000 0.00001 0.00001 1.93778 A20 2.01227 0.00000 0.00000 0.00001 0.00001 2.01228 A21 1.88573 -0.00001 0.00000 -0.00003 -0.00003 1.88570 A22 1.94267 0.00000 0.00000 -0.00001 -0.00001 1.94266 A23 1.83283 0.00000 0.00000 -0.00004 -0.00004 1.83280 A24 1.83994 0.00001 0.00000 0.00005 0.00005 1.83999 A25 1.92970 0.00000 0.00000 0.00005 0.00005 1.92975 A26 1.91113 0.00000 0.00000 -0.00001 -0.00001 1.91113 A27 1.93074 0.00000 0.00000 -0.00001 -0.00001 1.93074 A28 1.88204 0.00000 0.00000 0.00001 0.00001 1.88205 A29 1.90307 0.00000 0.00000 -0.00001 -0.00001 1.90307 A30 1.90635 0.00000 0.00000 -0.00003 -0.00003 1.90632 A31 1.89486 0.00001 0.00000 0.00004 0.00004 1.89490 A32 1.76678 0.00001 0.00000 0.00005 0.00005 1.76682 A33 1.95880 0.00003 0.00000 0.00008 0.00008 1.95888 D1 -1.21063 0.00000 0.00000 0.00063 0.00063 -1.21001 D2 0.88982 0.00000 0.00000 0.00052 0.00052 0.89034 D3 3.06166 0.00000 0.00000 0.00053 0.00053 3.06219 D4 2.98014 0.00000 0.00000 0.00059 0.00059 2.98073 D5 -1.20259 0.00000 0.00000 0.00048 0.00048 -1.20211 D6 0.96924 0.00000 0.00000 0.00050 0.00050 0.96974 D7 0.88414 0.00000 0.00000 0.00056 0.00056 0.88471 D8 2.98460 0.00000 0.00000 0.00045 0.00045 2.98505 D9 -1.12675 0.00000 0.00000 0.00047 0.00047 -1.12628 D10 -1.17275 0.00000 0.00000 0.00012 0.00012 -1.17263 D11 3.08806 0.00000 0.00000 0.00010 0.00010 3.08816 D12 0.92658 0.00000 0.00000 0.00012 0.00012 0.92671 D13 0.94816 0.00000 0.00000 0.00001 0.00001 0.94817 D14 -1.07421 0.00000 0.00000 -0.00001 -0.00001 -1.07422 D15 3.04750 0.00000 0.00000 0.00001 0.00001 3.04751 D16 3.02467 0.00000 0.00000 0.00011 0.00011 3.02478 D17 1.00230 0.00000 0.00000 0.00009 0.00009 1.00239 D18 -1.15918 0.00000 0.00000 0.00012 0.00012 -1.15907 D19 3.02262 0.00001 0.00000 0.00018 0.00018 3.02280 D20 0.99349 0.00000 0.00000 0.00018 0.00018 0.99367 D21 -1.07671 0.00000 0.00000 0.00014 0.00014 -1.07656 D22 -0.95058 0.00000 0.00000 -0.00002 -0.00002 -0.95060 D23 1.27907 0.00000 0.00000 -0.00001 -0.00001 1.27906 D24 -2.95163 0.00001 0.00000 0.00003 0.00003 -2.95160 D25 1.14231 0.00000 0.00000 -0.00004 -0.00004 1.14228 D26 -2.91122 0.00000 0.00000 -0.00003 -0.00003 -2.91125 D27 -0.85874 0.00000 0.00000 0.00002 0.00002 -0.85872 D28 -3.10920 0.00000 0.00000 -0.00003 -0.00003 -3.10923 D29 -0.87955 0.00000 0.00000 -0.00002 -0.00002 -0.87957 D30 1.17293 0.00000 0.00000 0.00003 0.00003 1.17296 D31 0.95349 0.00000 0.00000 -0.00035 -0.00035 0.95313 D32 -1.11777 0.00000 0.00000 -0.00039 -0.00039 -1.11816 D33 3.06347 0.00000 0.00000 -0.00034 -0.00034 3.06313 D34 -3.10250 0.00000 0.00000 -0.00034 -0.00034 -3.10284 D35 1.10942 0.00000 0.00000 -0.00037 -0.00037 1.10905 D36 -0.99252 0.00000 0.00000 -0.00032 -0.00032 -0.99284 D37 -1.12453 0.00000 0.00000 -0.00036 -0.00036 -1.12489 D38 3.08740 0.00000 0.00000 -0.00039 -0.00039 3.08700 D39 0.98545 0.00000 0.00000 -0.00034 -0.00034 0.98511 D40 1.23861 0.00000 0.00000 -0.00039 -0.00039 1.23822 D41 -0.83063 0.00000 0.00000 -0.00037 -0.00037 -0.83100 D42 -2.88419 0.00000 0.00000 -0.00037 -0.00037 -2.88456 D43 -1.91705 0.00000 0.00000 0.00025 0.00025 -1.91680 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.266136D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5269 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4266 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0914 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5209 -DE/DX = 0.0 ! ! R11 R(10,11) 1.09 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5107 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4651 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4243 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2988 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3946 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7881 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7515 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.124 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1364 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.578 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3805 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.43 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.3455 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2593 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.8867 -DE/DX = 0.0 ! ! A12 A(7,5,16) 113.3497 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.9993 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.9302 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.1808 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.4518 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.6843 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.246 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0258 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.2947 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.0443 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.3067 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.0137 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.4207 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.5638 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.6235 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8327 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0381 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.226 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5676 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2288 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2312 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -69.3643 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 50.9831 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 175.42 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 170.7493 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -68.9034 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 55.5336 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 50.6577 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 171.005 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -64.558 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -67.1937 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 176.9328 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 53.0892 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 54.3257 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -61.5478 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 174.6086 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 173.3008 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 57.4273 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -66.4163 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 173.1834 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 56.9229 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -61.6907 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -54.4641 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 73.2854 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -169.1161 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 65.4498 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -166.8007 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -49.2022 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -178.1442 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -50.3946 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 67.2038 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 54.6308 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.0435 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 175.524 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -177.7604 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 63.5652 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -56.8673 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -64.4308 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 176.8948 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 56.4623 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 70.9673 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -47.5914 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -165.2518 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 17:42:45 2017.