Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224595/Gau-129219.inp" -scrdir="/scratch/7224595/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 129234. 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-r051.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 -2.42968 -1.87807 -1.29945 6 -2.60397 -0.93288 -0.77223 1 -2.77742 -0.14977 -1.51645 1 -3.50547 -1.03718 -0.16017 6 -1.4042 -0.59488 0.11138 1 -1.27371 -1.38808 0.85986 6 -0.10922 -0.40925 -0.69199 1 -0.25479 0.39937 -1.41672 1 0.07655 -1.32692 -1.2653 6 1.11616 -0.09406 0.16441 1 0.97237 0.82736 0.73517 6 1.59656 -1.21854 1.07119 1 1.74198 -2.14573 0.50437 1 0.86552 -1.40442 1.86552 1 2.54365 -0.94011 1.54282 8 -1.67741 0.51939 0.97925 8 -1.96162 1.68449 0.13488 1 -1.43636 2.35541 0.60596 8 2.17991 0.21578 -0.81808 8 3.1973 0.85357 -0.26506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 estimate D2E/DX2 ! ! R2 R(2,3) 1.0942 estimate D2E/DX2 ! ! R3 R(2,4) 1.0946 estimate D2E/DX2 ! ! R4 R(2,5) 1.5279 estimate D2E/DX2 ! ! R5 R(5,6) 1.0984 estimate D2E/DX2 ! ! R6 R(5,7) 1.5352 estimate D2E/DX2 ! ! R7 R(5,16) 1.4386 estimate D2E/DX2 ! ! R8 R(7,8) 1.0956 estimate D2E/DX2 ! ! R9 R(7,9) 1.0979 estimate D2E/DX2 ! ! R10 R(7,10) 1.5278 estimate D2E/DX2 ! ! R11 R(10,11) 1.0934 estimate D2E/DX2 ! ! R12 R(10,12) 1.5223 estimate D2E/DX2 ! ! R13 R(10,19) 1.4808 estimate D2E/DX2 ! ! R14 R(12,13) 1.0964 estimate D2E/DX2 ! ! R15 R(12,14) 1.0954 estimate D2E/DX2 ! ! R16 R(12,15) 1.094 estimate D2E/DX2 ! ! R17 R(16,17) 1.4667 estimate D2E/DX2 ! ! R18 R(17,18) 0.9736 estimate D2E/DX2 ! ! R19 R(19,20) 1.322 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3722 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5232 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1228 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.54 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.0699 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1458 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.1251 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.7363 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.7843 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.1026 estimate D2E/DX2 ! ! A11 A(6,5,16) 99.8353 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.473 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.8643 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.3565 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.0893 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.0961 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.9712 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.2346 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.1607 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.7593 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.3244 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.6736 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.3369 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.848 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.012 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.284 estimate D2E/DX2 ! ! A27 A(10,12,15) 109.9973 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6569 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.8603 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.9575 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.7456 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.4574 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1002 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -61.2621 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 61.4043 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -170.7306 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.679 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -58.6546 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 69.2105 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.3948 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -178.9388 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -51.0736 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 59.0702 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -57.0778 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -178.9863 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -178.8125 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 65.0395 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -56.869 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -68.4324 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 175.4196 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 53.5111 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -61.465 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -176.7662 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 66.5407 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -59.6989 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 67.6832 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -172.7505 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 62.1858 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -170.4321 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -50.8658 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 178.8772 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -53.7408 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 65.8256 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 52.3383 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -68.1463 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 172.8881 estimate D2E/DX2 ! ! D34 D(11,10,12,13) 179.963 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 59.4784 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -59.4872 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -64.7264 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 174.789 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 55.8234 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 162.925 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 45.7726 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -72.9419 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -135.7641 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 -2.429683 -1.878072 -1.299448 2 6 0 -2.603966 -0.932876 -0.772234 3 1 0 -2.777417 -0.149767 -1.516454 4 1 0 -3.505467 -1.037184 -0.160166 5 6 0 -1.404201 -0.594878 0.111377 6 1 0 -1.273707 -1.388081 0.859862 7 6 0 -0.109219 -0.409249 -0.691986 8 1 0 -0.254790 0.399370 -1.416716 9 1 0 0.076548 -1.326924 -1.265299 10 6 0 1.116155 -0.094058 0.164405 11 1 0 0.972365 0.827359 0.735169 12 6 0 1.596560 -1.218542 1.071192 13 1 0 1.741982 -2.145726 0.504370 14 1 0 0.865517 -1.404423 1.865521 15 1 0 2.543649 -0.940112 1.542820 16 8 0 -1.677413 0.519386 0.979248 17 8 0 -1.961620 1.684493 0.134881 18 1 0 -1.436358 2.355410 0.605960 19 8 0 2.179910 0.215776 -0.818084 20 8 0 3.197296 0.853567 -0.265064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096232 0.000000 3 H 1.776246 1.094170 0.000000 4 H 1.778305 1.094628 1.776818 0.000000 5 C 2.165324 1.527890 2.175702 2.164414 0.000000 6 H 2.497797 2.154191 3.072693 2.478778 1.098376 7 C 2.812651 2.550370 2.804703 3.494515 1.535197 8 H 3.151294 2.776484 2.583630 3.769550 2.155167 9 H 2.566345 2.753823 3.097401 3.759800 2.150290 10 C 4.230666 3.926857 4.241261 4.728025 2.570180 11 H 4.799266 4.261553 4.481679 4.932456 2.839003 12 C 4.718638 4.596112 5.193252 5.251649 3.211661 13 H 4.552822 4.689135 5.337841 5.404276 3.529595 14 H 4.593443 4.383768 5.126684 4.831539 2.980605 15 H 5.804506 5.644242 6.188501 6.285013 4.213518 16 O 3.392075 2.456676 2.808256 2.657622 1.438551 17 O 3.868883 2.843604 2.599412 3.142935 2.346657 18 H 4.747594 3.751740 3.546688 4.046956 2.991629 19 O 5.085692 4.920058 5.019605 5.858863 3.790371 20 O 6.339929 6.091243 6.186263 6.965126 4.838747 6 7 8 9 10 6 H 0.000000 7 C 2.173103 0.000000 8 H 3.068547 1.095577 0.000000 9 H 2.518579 1.097873 1.764314 0.000000 10 C 2.805280 1.527839 2.150094 2.155179 0.000000 11 H 3.157303 2.176188 2.513900 3.073320 1.093369 12 C 2.883026 2.583299 3.497831 2.789511 1.522339 13 H 3.129661 2.805987 3.762338 2.564339 2.171768 14 H 2.363873 2.912271 3.909199 3.229630 2.161868 15 H 3.903756 3.509114 4.287695 3.757891 2.157215 16 O 1.953372 2.472775 2.789069 3.394588 2.973938 17 O 3.231027 2.915279 2.640504 3.896571 3.554830 18 H 3.755615 3.330060 3.051789 4.398872 3.565135 19 O 4.161169 2.376272 2.513927 2.646518 1.480830 20 O 5.126433 3.565110 3.667355 3.936252 2.326711 11 12 13 14 15 11 H 0.000000 12 C 2.165235 0.000000 13 H 3.079742 1.096405 0.000000 14 H 2.503989 1.095415 1.780577 0.000000 15 H 2.499037 1.094045 1.781728 1.770832 0.000000 16 O 2.678758 3.707795 4.361261 3.309534 4.501679 17 O 3.115011 4.686676 5.340765 4.530918 5.400768 18 H 2.855448 4.710432 5.511115 4.584917 5.251536 19 O 2.060290 2.442730 2.741780 3.399178 2.653724 20 O 2.439564 2.939655 3.421363 3.882667 2.629255 16 17 18 19 20 16 O 0.000000 17 O 1.466698 0.000000 18 H 1.889030 0.973625 0.000000 19 O 4.266324 4.496392 4.436590 0.000000 20 O 5.042100 5.240688 4.948228 1.322000 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 -2.429683 -1.878072 -1.299448 2 6 0 -2.603966 -0.932876 -0.772234 3 1 0 -2.777417 -0.149767 -1.516454 4 1 0 -3.505467 -1.037184 -0.160166 5 6 0 -1.404201 -0.594878 0.111377 6 1 0 -1.273707 -1.388081 0.859862 7 6 0 -0.109219 -0.409249 -0.691986 8 1 0 -0.254790 0.399370 -1.416716 9 1 0 0.076548 -1.326924 -1.265299 10 6 0 1.116155 -0.094058 0.164405 11 1 0 0.972365 0.827359 0.735169 12 6 0 1.596560 -1.218542 1.071192 13 1 0 1.741982 -2.145726 0.504370 14 1 0 0.865517 -1.404423 1.865521 15 1 0 2.543649 -0.940112 1.542820 16 8 0 -1.677413 0.519386 0.979248 17 8 0 -1.961620 1.684493 0.134881 18 1 0 -1.436358 2.355410 0.605960 19 8 0 2.179910 0.215776 -0.818084 20 8 0 3.197296 0.853567 -0.265064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6815095 0.8314236 0.7693889 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 490.2015682132 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 = 490.1895063244 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.862790476 A.U. after 16 cycles NFock= 16 Conv=0.62D-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 -- -19.36983 -19.32344 -19.32332 -19.31940 -10.36258 Alpha occ. eigenvalues -- -10.36250 -10.30426 -10.29480 -10.28765 -1.29021 Alpha occ. eigenvalues -- -1.22642 -1.03147 -0.98978 -0.88990 -0.85292 Alpha occ. eigenvalues -- -0.80374 -0.72009 -0.69030 -0.62359 -0.61827 Alpha occ. eigenvalues -- -0.59464 -0.58253 -0.58018 -0.55011 -0.52864 Alpha occ. eigenvalues -- -0.50882 -0.50598 -0.49051 -0.48535 -0.47608 Alpha occ. eigenvalues -- -0.44774 -0.44391 -0.43565 -0.41282 -0.36949 Alpha occ. eigenvalues -- -0.36728 -0.35550 Alpha virt. eigenvalues -- 0.02750 0.03356 0.03555 0.04174 0.05203 Alpha virt. eigenvalues -- 0.05526 0.05757 0.06374 0.06683 0.07592 Alpha virt. eigenvalues -- 0.08011 0.08329 0.10730 0.10811 0.10915 Alpha virt. eigenvalues -- 0.11444 0.11800 0.12184 0.12280 0.12600 Alpha virt. eigenvalues -- 0.13671 0.14245 0.14398 0.14439 0.14951 Alpha virt. eigenvalues -- 0.15243 0.16001 0.16366 0.16899 0.17269 Alpha virt. eigenvalues -- 0.17322 0.18467 0.19181 0.19998 0.20314 Alpha virt. eigenvalues -- 0.20900 0.21110 0.21807 0.22356 0.22483 Alpha virt. eigenvalues -- 0.23207 0.23642 0.24508 0.24682 0.25230 Alpha virt. eigenvalues -- 0.25409 0.25875 0.27120 0.27196 0.27562 Alpha virt. eigenvalues -- 0.28641 0.29145 0.29520 0.30195 0.30277 Alpha virt. eigenvalues -- 0.30663 0.30980 0.31620 0.31823 0.32425 Alpha virt. eigenvalues -- 0.33204 0.33637 0.34040 0.34519 0.35011 Alpha virt. eigenvalues -- 0.35903 0.36223 0.36502 0.36785 0.37427 Alpha virt. eigenvalues -- 0.38030 0.38550 0.39125 0.39324 0.39890 Alpha virt. eigenvalues -- 0.40008 0.40783 0.41515 0.41893 0.42256 Alpha virt. eigenvalues -- 0.42576 0.43069 0.43389 0.43773 0.44423 Alpha virt. eigenvalues -- 0.44647 0.45359 0.45949 0.46385 0.47037 Alpha virt. eigenvalues -- 0.47240 0.47942 0.48239 0.48589 0.49507 Alpha virt. eigenvalues -- 0.49599 0.50704 0.51007 0.51229 0.52610 Alpha virt. eigenvalues -- 0.53155 0.53676 0.54559 0.55025 0.55525 Alpha virt. eigenvalues -- 0.55929 0.56898 0.57246 0.57422 0.58207 Alpha virt. eigenvalues -- 0.59141 0.59783 0.60120 0.60855 0.61273 Alpha virt. eigenvalues -- 0.61611 0.62726 0.63888 0.64764 0.65104 Alpha virt. eigenvalues -- 0.65455 0.65779 0.67270 0.68111 0.69643 Alpha virt. eigenvalues -- 0.69970 0.71069 0.71402 0.71775 0.73195 Alpha virt. eigenvalues -- 0.73269 0.73718 0.74468 0.75121 0.76256 Alpha virt. eigenvalues -- 0.76661 0.77593 0.78011 0.78199 0.78840 Alpha virt. eigenvalues -- 0.80086 0.80524 0.80907 0.81618 0.82639 Alpha virt. eigenvalues -- 0.83153 0.83512 0.84405 0.84995 0.85140 Alpha virt. eigenvalues -- 0.85997 0.86523 0.86852 0.87292 0.87641 Alpha virt. eigenvalues -- 0.88435 0.89146 0.89446 0.90273 0.91410 Alpha virt. eigenvalues -- 0.92074 0.92495 0.93140 0.93902 0.94502 Alpha virt. eigenvalues -- 0.95334 0.96306 0.96596 0.96818 0.97243 Alpha virt. eigenvalues -- 0.97778 0.98301 0.98867 1.00356 1.01124 Alpha virt. eigenvalues -- 1.01598 1.01977 1.02194 1.03748 1.04177 Alpha virt. eigenvalues -- 1.04489 1.05617 1.05909 1.06411 1.07355 Alpha virt. eigenvalues -- 1.07740 1.08857 1.09796 1.10853 1.11156 Alpha virt. eigenvalues -- 1.11947 1.12434 1.12717 1.12913 1.13843 Alpha virt. eigenvalues -- 1.14314 1.14639 1.15923 1.16076 1.17149 Alpha virt. eigenvalues -- 1.17687 1.18410 1.19313 1.20374 1.20989 Alpha virt. eigenvalues -- 1.21476 1.22102 1.23710 1.24511 1.25275 Alpha virt. eigenvalues -- 1.25702 1.27503 1.27836 1.28574 1.29587 Alpha virt. eigenvalues -- 1.30751 1.31962 1.32178 1.32697 1.33949 Alpha virt. eigenvalues -- 1.34521 1.34717 1.35628 1.36979 1.37562 Alpha virt. eigenvalues -- 1.38621 1.39631 1.40323 1.40752 1.42320 Alpha virt. eigenvalues -- 1.42492 1.42906 1.44242 1.44777 1.46405 Alpha virt. eigenvalues -- 1.46815 1.47326 1.48095 1.48402 1.49350 Alpha virt. eigenvalues -- 1.49782 1.52086 1.52351 1.53569 1.54303 Alpha virt. eigenvalues -- 1.54916 1.56350 1.56892 1.57129 1.57946 Alpha virt. eigenvalues -- 1.58368 1.59209 1.59884 1.60273 1.60657 Alpha virt. eigenvalues -- 1.61310 1.61444 1.62795 1.63392 1.64186 Alpha virt. eigenvalues -- 1.64551 1.65367 1.66041 1.67517 1.67796 Alpha virt. eigenvalues -- 1.68435 1.69848 1.71021 1.71626 1.72135 Alpha virt. eigenvalues -- 1.72545 1.73304 1.74397 1.75391 1.76086 Alpha virt. eigenvalues -- 1.76746 1.77054 1.77600 1.78336 1.79562 Alpha virt. eigenvalues -- 1.80858 1.81465 1.82335 1.83285 1.84063 Alpha virt. eigenvalues -- 1.85088 1.86925 1.87504 1.88365 1.88848 Alpha virt. eigenvalues -- 1.90315 1.90603 1.91323 1.91726 1.93331 Alpha virt. eigenvalues -- 1.93875 1.95707 1.97280 1.98094 1.99640 Alpha virt. eigenvalues -- 2.00415 2.01287 2.01968 2.03722 2.04591 Alpha virt. eigenvalues -- 2.05915 2.06478 2.07792 2.08763 2.08961 Alpha virt. eigenvalues -- 2.10439 2.10938 2.11684 2.12382 2.12961 Alpha virt. eigenvalues -- 2.13964 2.15336 2.16459 2.17101 2.18327 Alpha virt. eigenvalues -- 2.19548 2.20296 2.21832 2.21950 2.23191 Alpha virt. eigenvalues -- 2.23970 2.25481 2.25923 2.26720 2.27523 Alpha virt. eigenvalues -- 2.28317 2.32080 2.32694 2.33574 2.34677 Alpha virt. eigenvalues -- 2.35472 2.36106 2.37311 2.38952 2.40265 Alpha virt. eigenvalues -- 2.40965 2.42914 2.43141 2.45019 2.46250 Alpha virt. eigenvalues -- 2.47601 2.47876 2.50054 2.53254 2.54302 Alpha virt. eigenvalues -- 2.56115 2.58003 2.58796 2.59482 2.60371 Alpha virt. eigenvalues -- 2.63167 2.65833 2.67109 2.68360 2.69763 Alpha virt. eigenvalues -- 2.72777 2.72846 2.75961 2.77922 2.79188 Alpha virt. eigenvalues -- 2.80871 2.82140 2.83929 2.86871 2.88009 Alpha virt. eigenvalues -- 2.90620 2.92498 2.93776 2.94851 2.97869 Alpha virt. eigenvalues -- 2.98708 3.01209 3.02877 3.05252 3.07246 Alpha virt. eigenvalues -- 3.10699 3.11890 3.13109 3.17210 3.19183 Alpha virt. eigenvalues -- 3.21005 3.21117 3.22348 3.24143 3.28196 Alpha virt. eigenvalues -- 3.28702 3.30302 3.31016 3.33684 3.34554 Alpha virt. eigenvalues -- 3.34744 3.36608 3.38331 3.39853 3.42025 Alpha virt. eigenvalues -- 3.42885 3.44461 3.45526 3.46736 3.47354 Alpha virt. eigenvalues -- 3.48336 3.48902 3.51181 3.52684 3.53920 Alpha virt. eigenvalues -- 3.55568 3.56302 3.56781 3.58922 3.60112 Alpha virt. eigenvalues -- 3.60724 3.62499 3.64414 3.65323 3.67338 Alpha virt. eigenvalues -- 3.68374 3.69448 3.70994 3.72751 3.73222 Alpha virt. eigenvalues -- 3.74052 3.74205 3.75454 3.77011 3.77433 Alpha virt. eigenvalues -- 3.79357 3.81038 3.81528 3.83757 3.84167 Alpha virt. eigenvalues -- 3.86129 3.88186 3.90206 3.91842 3.92051 Alpha virt. eigenvalues -- 3.93745 3.94621 3.96455 3.97231 3.99281 Alpha virt. eigenvalues -- 4.00398 4.01009 4.02285 4.03857 4.04795 Alpha virt. eigenvalues -- 4.05287 4.06345 4.07201 4.08762 4.09559 Alpha virt. eigenvalues -- 4.11358 4.11910 4.12774 4.15784 4.16156 Alpha virt. eigenvalues -- 4.16902 4.20600 4.23068 4.23255 4.25724 Alpha virt. eigenvalues -- 4.28506 4.30310 4.30646 4.32884 4.33834 Alpha virt. eigenvalues -- 4.34979 4.36456 4.37765 4.38520 4.40777 Alpha virt. eigenvalues -- 4.42675 4.43124 4.44554 4.45652 4.46943 Alpha virt. eigenvalues -- 4.50318 4.51809 4.52440 4.52952 4.54803 Alpha virt. eigenvalues -- 4.56090 4.57725 4.58096 4.59156 4.62169 Alpha virt. eigenvalues -- 4.63868 4.65261 4.67744 4.67957 4.69603 Alpha virt. eigenvalues -- 4.70424 4.72804 4.73042 4.75030 4.77974 Alpha virt. eigenvalues -- 4.78870 4.80009 4.81678 4.83380 4.86296 Alpha virt. eigenvalues -- 4.88969 4.89795 4.91641 4.93082 4.94859 Alpha virt. eigenvalues -- 4.95975 4.99094 5.01444 5.01567 5.02600 Alpha virt. eigenvalues -- 5.03445 5.04527 5.07625 5.08644 5.09986 Alpha virt. eigenvalues -- 5.12503 5.13798 5.15568 5.16654 5.17630 Alpha virt. eigenvalues -- 5.19079 5.20396 5.22351 5.23764 5.25404 Alpha virt. eigenvalues -- 5.26966 5.27962 5.28831 5.31467 5.34252 Alpha virt. eigenvalues -- 5.35185 5.37066 5.41929 5.44394 5.44845 Alpha virt. eigenvalues -- 5.47674 5.51700 5.52168 5.52771 5.54481 Alpha virt. eigenvalues -- 5.58593 5.59895 5.62195 5.63615 5.65904 Alpha virt. eigenvalues -- 5.71925 5.78046 5.79127 5.84123 5.85323 Alpha virt. eigenvalues -- 5.87978 5.89577 5.91158 5.92120 5.95054 Alpha virt. eigenvalues -- 5.96706 5.99820 6.00765 6.06306 6.08971 Alpha virt. eigenvalues -- 6.17752 6.19465 6.22056 6.23601 6.26501 Alpha virt. eigenvalues -- 6.28715 6.31597 6.35428 6.38243 6.39478 Alpha virt. eigenvalues -- 6.43135 6.44995 6.49056 6.51957 6.54422 Alpha virt. eigenvalues -- 6.55819 6.57845 6.58739 6.60015 6.61964 Alpha virt. eigenvalues -- 6.64877 6.68506 6.70187 6.72481 6.74524 Alpha virt. eigenvalues -- 6.76179 6.78909 6.81521 6.82010 6.88431 Alpha virt. eigenvalues -- 6.90619 6.92573 6.93793 6.94463 6.99258 Alpha virt. eigenvalues -- 6.99527 7.04027 7.10544 7.12310 7.14131 Alpha virt. eigenvalues -- 7.14615 7.18554 7.20756 7.25734 7.32640 Alpha virt. eigenvalues -- 7.35336 7.44631 7.50424 7.52428 7.67637 Alpha virt. eigenvalues -- 7.79734 7.86008 7.91828 8.07964 8.28317 Alpha virt. eigenvalues -- 8.31925 13.21263 14.70928 14.81788 15.32937 Alpha virt. eigenvalues -- 17.10244 17.26389 17.35956 18.00038 19.00527 Beta occ. eigenvalues -- -19.36102 -19.32343 -19.31940 -19.30634 -10.36291 Beta occ. eigenvalues -- -10.36252 -10.30423 -10.29457 -10.28765 -1.26146 Beta occ. eigenvalues -- -1.22641 -1.03130 -0.96407 -0.88030 -0.84520 Beta occ. eigenvalues -- -0.80274 -0.71518 -0.68858 -0.62187 -0.60513 Beta occ. eigenvalues -- -0.58636 -0.57903 -0.55208 -0.54354 -0.51433 Beta occ. eigenvalues -- -0.50570 -0.49940 -0.48497 -0.47684 -0.47063 Beta occ. eigenvalues -- -0.44308 -0.43607 -0.42916 -0.41263 -0.35639 Beta occ. eigenvalues -- -0.34909 Beta virt. eigenvalues -- -0.03369 0.02765 0.03388 0.03588 0.04181 Beta virt. eigenvalues -- 0.05252 0.05555 0.05775 0.06368 0.06714 Beta virt. eigenvalues -- 0.07669 0.08025 0.08400 0.10759 0.10829 Beta virt. eigenvalues -- 0.10945 0.11463 0.11843 0.12196 0.12421 Beta virt. eigenvalues -- 0.12699 0.13846 0.14265 0.14425 0.14579 Beta virt. eigenvalues -- 0.14983 0.15314 0.16050 0.16382 0.16987 Beta virt. eigenvalues -- 0.17350 0.17433 0.18493 0.19287 0.20045 Beta virt. eigenvalues -- 0.20392 0.20935 0.21625 0.21896 0.22393 Beta virt. eigenvalues -- 0.23040 0.23230 0.23665 0.24565 0.24766 Beta virt. eigenvalues -- 0.25343 0.25452 0.26157 0.27146 0.27249 Beta virt. eigenvalues -- 0.27660 0.28710 0.29184 0.29518 0.30294 Beta virt. eigenvalues -- 0.30338 0.30727 0.31042 0.31748 0.31844 Beta virt. eigenvalues -- 0.32500 0.33306 0.33691 0.34077 0.34575 Beta virt. eigenvalues -- 0.35064 0.35921 0.36227 0.36539 0.36828 Beta virt. eigenvalues -- 0.37443 0.38074 0.38560 0.39172 0.39341 Beta virt. eigenvalues -- 0.39893 0.40051 0.40812 0.41536 0.41944 Beta virt. eigenvalues -- 0.42273 0.42609 0.43081 0.43400 0.43782 Beta virt. eigenvalues -- 0.44484 0.44687 0.45369 0.46006 0.46428 Beta virt. eigenvalues -- 0.47063 0.47249 0.47953 0.48261 0.48598 Beta virt. eigenvalues -- 0.49527 0.49635 0.50744 0.51020 0.51257 Beta virt. eigenvalues -- 0.52623 0.53180 0.53695 0.54565 0.55043 Beta virt. eigenvalues -- 0.55557 0.55975 0.56914 0.57281 0.57457 Beta virt. eigenvalues -- 0.58220 0.59169 0.59795 0.60195 0.60904 Beta virt. eigenvalues -- 0.61386 0.61629 0.62781 0.63987 0.64848 Beta virt. eigenvalues -- 0.65199 0.65473 0.65823 0.67319 0.68188 Beta virt. eigenvalues -- 0.69750 0.70004 0.71083 0.71533 0.71856 Beta virt. eigenvalues -- 0.73246 0.73300 0.73770 0.74576 0.75180 Beta virt. eigenvalues -- 0.76330 0.76729 0.77782 0.78042 0.78315 Beta virt. eigenvalues -- 0.78930 0.80444 0.80874 0.81044 0.81673 Beta virt. eigenvalues -- 0.82788 0.83170 0.83545 0.84597 0.85041 Beta virt. eigenvalues -- 0.85179 0.86025 0.86691 0.86972 0.87356 Beta virt. eigenvalues -- 0.87713 0.88479 0.89182 0.89522 0.90286 Beta virt. eigenvalues -- 0.91469 0.92133 0.92588 0.93171 0.93967 Beta virt. eigenvalues -- 0.94529 0.95504 0.96357 0.96678 0.96922 Beta virt. eigenvalues -- 0.97337 0.97837 0.98368 0.98892 1.00399 Beta virt. eigenvalues -- 1.01211 1.01649 1.02013 1.02252 1.03885 Beta virt. eigenvalues -- 1.04213 1.04514 1.05654 1.05989 1.06466 Beta virt. eigenvalues -- 1.07489 1.07790 1.08953 1.09825 1.10953 Beta virt. eigenvalues -- 1.11179 1.11973 1.12499 1.12809 1.13050 Beta virt. eigenvalues -- 1.13882 1.14338 1.14680 1.15938 1.16095 Beta virt. eigenvalues -- 1.17201 1.17741 1.18455 1.19462 1.20424 Beta virt. eigenvalues -- 1.21028 1.21523 1.22128 1.23738 1.24551 Beta virt. eigenvalues -- 1.25329 1.25794 1.27570 1.27864 1.28602 Beta virt. eigenvalues -- 1.29621 1.30781 1.32028 1.32213 1.32798 Beta virt. eigenvalues -- 1.34003 1.34671 1.34730 1.35670 1.37026 Beta virt. eigenvalues -- 1.37601 1.38736 1.39678 1.40367 1.40808 Beta virt. eigenvalues -- 1.42355 1.43014 1.43096 1.44371 1.44843 Beta virt. eigenvalues -- 1.46444 1.47012 1.47405 1.48322 1.48449 Beta virt. eigenvalues -- 1.49430 1.49908 1.52174 1.52405 1.53600 Beta virt. eigenvalues -- 1.54379 1.54986 1.56426 1.56941 1.57150 Beta virt. eigenvalues -- 1.58118 1.58386 1.59265 1.59924 1.60388 Beta virt. eigenvalues -- 1.60707 1.61341 1.61499 1.62841 1.63507 Beta virt. eigenvalues -- 1.64219 1.64599 1.65433 1.66137 1.67614 Beta virt. eigenvalues -- 1.67845 1.68506 1.69874 1.71070 1.71701 Beta virt. eigenvalues -- 1.72168 1.72608 1.73357 1.74427 1.75460 Beta virt. eigenvalues -- 1.76139 1.76813 1.77156 1.77755 1.78430 Beta virt. eigenvalues -- 1.79648 1.80927 1.81487 1.82403 1.83305 Beta virt. eigenvalues -- 1.84163 1.85162 1.87040 1.87572 1.88402 Beta virt. eigenvalues -- 1.88906 1.90401 1.90742 1.91416 1.91799 Beta virt. eigenvalues -- 1.93524 1.94018 1.95790 1.97467 1.98210 Beta virt. eigenvalues -- 1.99844 2.00603 2.01330 2.02388 2.03860 Beta virt. eigenvalues -- 2.04708 2.06204 2.06818 2.08244 2.08937 Beta virt. eigenvalues -- 2.09432 2.10646 2.11487 2.11903 2.13118 Beta virt. eigenvalues -- 2.13633 2.14208 2.15723 2.16702 2.17253 Beta virt. eigenvalues -- 2.18522 2.19772 2.20601 2.21951 2.22123 Beta virt. eigenvalues -- 2.23537 2.24509 2.25834 2.26324 2.27413 Beta virt. eigenvalues -- 2.27788 2.28468 2.32372 2.32862 2.33692 Beta virt. eigenvalues -- 2.34978 2.35740 2.36298 2.37479 2.39169 Beta virt. eigenvalues -- 2.40634 2.41225 2.43188 2.43410 2.45340 Beta virt. eigenvalues -- 2.46340 2.47856 2.48268 2.50219 2.53460 Beta virt. eigenvalues -- 2.54414 2.56187 2.58301 2.58980 2.59587 Beta virt. eigenvalues -- 2.60514 2.63453 2.66153 2.67353 2.68415 Beta virt. eigenvalues -- 2.70042 2.73080 2.73281 2.76062 2.78070 Beta virt. eigenvalues -- 2.79437 2.81017 2.82299 2.84181 2.87049 Beta virt. eigenvalues -- 2.88236 2.91055 2.92728 2.93903 2.94972 Beta virt. eigenvalues -- 2.97996 2.98873 3.01392 3.03280 3.05401 Beta virt. eigenvalues -- 3.07640 3.10878 3.12137 3.13196 3.17334 Beta virt. eigenvalues -- 3.19351 3.21120 3.21338 3.22564 3.24845 Beta virt. eigenvalues -- 3.28429 3.29240 3.30695 3.31063 3.33873 Beta virt. eigenvalues -- 3.34655 3.34965 3.36853 3.38584 3.40034 Beta virt. eigenvalues -- 3.42093 3.42978 3.44513 3.45642 3.46880 Beta virt. eigenvalues -- 3.47391 3.48394 3.48927 3.51256 3.52746 Beta virt. eigenvalues -- 3.53999 3.55599 3.56359 3.56815 3.58974 Beta virt. eigenvalues -- 3.60133 3.60787 3.62628 3.64471 3.65345 Beta virt. eigenvalues -- 3.67395 3.68409 3.69497 3.71010 3.72776 Beta virt. eigenvalues -- 3.73268 3.74089 3.74279 3.75526 3.77052 Beta virt. eigenvalues -- 3.77453 3.79423 3.81077 3.81596 3.83784 Beta virt. eigenvalues -- 3.84191 3.86169 3.88270 3.90274 3.91913 Beta virt. eigenvalues -- 3.92219 3.93789 3.94644 3.96503 3.97269 Beta virt. eigenvalues -- 3.99337 4.00447 4.01126 4.02330 4.03909 Beta virt. eigenvalues -- 4.04884 4.05329 4.06515 4.07220 4.08855 Beta virt. eigenvalues -- 4.09627 4.11456 4.11956 4.12833 4.15822 Beta virt. eigenvalues -- 4.16384 4.16947 4.20720 4.23180 4.23348 Beta virt. eigenvalues -- 4.25762 4.28654 4.30582 4.31124 4.33760 Beta virt. eigenvalues -- 4.34364 4.35048 4.36513 4.38364 4.38632 Beta virt. eigenvalues -- 4.41539 4.42739 4.43785 4.44941 4.45838 Beta virt. eigenvalues -- 4.47269 4.50502 4.52172 4.52523 4.52988 Beta virt. eigenvalues -- 4.55042 4.56273 4.57753 4.58372 4.59376 Beta virt. eigenvalues -- 4.62590 4.64038 4.65754 4.67900 4.68221 Beta virt. eigenvalues -- 4.69731 4.70591 4.72967 4.73339 4.75297 Beta virt. eigenvalues -- 4.78155 4.78947 4.80411 4.81752 4.83776 Beta virt. eigenvalues -- 4.86445 4.89234 4.89833 4.91783 4.93169 Beta virt. eigenvalues -- 4.94962 4.96076 4.99180 5.01545 5.01664 Beta virt. eigenvalues -- 5.02678 5.03488 5.04560 5.07652 5.08734 Beta virt. eigenvalues -- 5.10041 5.12558 5.13875 5.15629 5.16720 Beta virt. eigenvalues -- 5.17680 5.19113 5.20427 5.22378 5.23807 Beta virt. eigenvalues -- 5.25463 5.26983 5.28035 5.28890 5.31483 Beta virt. eigenvalues -- 5.34280 5.35209 5.37107 5.41957 5.44442 Beta virt. eigenvalues -- 5.44853 5.47726 5.51733 5.52205 5.52846 Beta virt. eigenvalues -- 5.54517 5.58620 5.59991 5.62393 5.63870 Beta virt. eigenvalues -- 5.65969 5.72603 5.78098 5.79187 5.84162 Beta virt. eigenvalues -- 5.85572 5.88506 5.89717 5.91883 5.92512 Beta virt. eigenvalues -- 5.96003 5.96769 6.00335 6.01295 6.06718 Beta virt. eigenvalues -- 6.09668 6.17804 6.22970 6.23805 6.24869 Beta virt. eigenvalues -- 6.29474 6.30184 6.31666 6.35768 6.38697 Beta virt. eigenvalues -- 6.40076 6.44833 6.45213 6.51351 6.52057 Beta virt. eigenvalues -- 6.54881 6.56309 6.58751 6.58927 6.61353 Beta virt. eigenvalues -- 6.63775 6.65095 6.69812 6.70871 6.72936 Beta virt. eigenvalues -- 6.75064 6.81090 6.81802 6.82010 6.83784 Beta virt. eigenvalues -- 6.89416 6.90837 6.93634 6.94531 6.97619 Beta virt. eigenvalues -- 6.99379 7.01761 7.04464 7.10983 7.14294 Beta virt. eigenvalues -- 7.15077 7.16788 7.18751 7.21859 7.28471 Beta virt. eigenvalues -- 7.32980 7.36622 7.47328 7.50584 7.52742 Beta virt. eigenvalues -- 7.67644 7.80721 7.86060 7.93034 8.07970 Beta virt. eigenvalues -- 8.29298 8.31938 13.24212 14.72292 14.81816 Beta virt. eigenvalues -- 15.32962 17.10239 17.26404 17.35948 18.00053 Beta virt. eigenvalues -- 19.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.371817 0.409309 -0.004691 -0.005092 -0.016519 -0.015352 2 C 0.409309 6.325854 0.428173 0.421268 -0.328640 -0.136397 3 H -0.004691 0.428173 0.402443 -0.006674 -0.057787 0.005067 4 H -0.005092 0.421268 -0.006674 0.365831 -0.014868 -0.010760 5 C -0.016519 -0.328640 -0.057787 -0.014868 5.774332 0.314899 6 H -0.015352 -0.136397 0.005067 -0.010760 0.314899 0.554874 7 C -0.005497 0.114353 -0.018874 0.011007 -0.067536 -0.103389 8 H -0.002527 -0.060221 -0.029932 0.000131 0.016453 -0.002782 9 H -0.009332 -0.050837 -0.001318 0.001493 0.000944 0.031394 10 C 0.005766 0.013061 0.009882 -0.001607 0.005901 0.005458 11 H 0.000055 0.007234 0.001982 -0.000294 0.025619 0.000866 12 C -0.000431 -0.005525 -0.002345 0.000508 -0.037819 -0.008566 13 H 0.000832 0.005833 -0.000069 0.000178 -0.007633 -0.002263 14 H 0.000205 -0.004122 -0.000867 0.000023 -0.005102 -0.018774 15 H -0.000328 -0.001502 -0.000144 0.000033 -0.005560 0.000586 16 O -0.002485 0.047442 0.012693 -0.014678 -0.253482 0.016639 17 O 0.001861 -0.011273 -0.014789 0.004638 -0.055407 -0.013873 18 H -0.000507 0.006499 0.002681 0.001170 -0.008435 -0.000447 19 O 0.000084 -0.004588 -0.000709 0.000057 0.005570 -0.000494 20 O 0.000060 -0.000135 -0.000143 -0.000025 0.000673 0.000099 7 8 9 10 11 12 1 H -0.005497 -0.002527 -0.009332 0.005766 0.000055 -0.000431 2 C 0.114353 -0.060221 -0.050837 0.013061 0.007234 -0.005525 3 H -0.018874 -0.029932 -0.001318 0.009882 0.001982 -0.002345 4 H 0.011007 0.000131 0.001493 -0.001607 -0.000294 0.000508 5 C -0.067536 0.016453 0.000944 0.005901 0.025619 -0.037819 6 H -0.103389 -0.002782 0.031394 0.005458 0.000866 -0.008566 7 C 5.956747 0.558307 0.112283 -0.179299 -0.122310 0.129374 8 H 0.558307 0.657932 -0.139955 -0.165876 -0.061534 0.045238 9 H 0.112283 -0.139955 0.852202 -0.094424 0.048229 -0.100744 10 C -0.179299 -0.165876 -0.094424 6.137780 0.346203 -0.213307 11 H -0.122310 -0.061534 0.048229 0.346203 0.657841 -0.165843 12 C 0.129374 0.045238 -0.100744 -0.213307 -0.165843 6.102769 13 H 0.015680 0.002350 -0.036112 -0.062226 -0.015011 0.422407 14 H -0.004190 0.005219 0.008958 0.070179 0.017973 0.313634 15 H 0.019458 0.004560 -0.010766 -0.108644 -0.062860 0.506377 16 O 0.052361 0.015997 -0.015713 -0.034582 -0.006774 0.019876 17 O -0.049398 -0.022351 0.024766 0.022184 0.009271 -0.002328 18 H 0.028411 0.001381 0.001132 -0.020046 0.001197 0.001155 19 O -0.047668 0.010053 0.014483 -0.094209 -0.025436 0.077041 20 O -0.040621 -0.001016 -0.003487 -0.104118 0.074270 0.018784 13 14 15 16 17 18 1 H 0.000832 0.000205 -0.000328 -0.002485 0.001861 -0.000507 2 C 0.005833 -0.004122 -0.001502 0.047442 -0.011273 0.006499 3 H -0.000069 -0.000867 -0.000144 0.012693 -0.014789 0.002681 4 H 0.000178 0.000023 0.000033 -0.014678 0.004638 0.001170 5 C -0.007633 -0.005102 -0.005560 -0.253482 -0.055407 -0.008435 6 H -0.002263 -0.018774 0.000586 0.016639 -0.013873 -0.000447 7 C 0.015680 -0.004190 0.019458 0.052361 -0.049398 0.028411 8 H 0.002350 0.005219 0.004560 0.015997 -0.022351 0.001381 9 H -0.036112 0.008958 -0.010766 -0.015713 0.024766 0.001132 10 C -0.062226 0.070179 -0.108644 -0.034582 0.022184 -0.020046 11 H -0.015011 0.017973 -0.062860 -0.006774 0.009271 0.001197 12 C 0.422407 0.313634 0.506377 0.019876 -0.002328 0.001155 13 H 0.395234 -0.019646 0.013928 0.000498 -0.000422 0.000023 14 H -0.019646 0.379699 -0.032112 0.009643 -0.000064 0.000126 15 H 0.013928 -0.032112 0.417665 0.000753 -0.000041 0.000186 16 O 0.000498 0.009643 0.000753 8.783587 -0.110715 0.012982 17 O -0.000422 -0.000064 -0.000041 -0.110715 8.360886 0.147482 18 H 0.000023 0.000126 0.000186 0.012982 0.147482 0.673831 19 O 0.024608 -0.009942 0.022837 0.001308 0.001382 -0.000496 20 O 0.004601 -0.000718 -0.008965 0.001638 0.000055 -0.000243 19 20 1 H 0.000084 0.000060 2 C -0.004588 -0.000135 3 H -0.000709 -0.000143 4 H 0.000057 -0.000025 5 C 0.005570 0.000673 6 H -0.000494 0.000099 7 C -0.047668 -0.040621 8 H 0.010053 -0.001016 9 H 0.014483 -0.003487 10 C -0.094209 -0.104118 11 H -0.025436 0.074270 12 C 0.077041 0.018784 13 H 0.024608 0.004601 14 H -0.009942 -0.000718 15 H 0.022837 -0.008965 16 O 0.001308 0.001638 17 O 0.001382 0.000055 18 H -0.000496 -0.000243 19 O 8.519052 -0.235193 20 O -0.235193 8.676289 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000211 0.000035 -0.000146 0.000164 0.000127 -0.000233 2 C 0.000035 0.001506 -0.000046 -0.000217 -0.003133 -0.000178 3 H -0.000146 -0.000046 0.000539 -0.000424 0.000213 -0.000191 4 H 0.000164 -0.000217 -0.000424 0.000155 0.000415 -0.000099 5 C 0.000127 -0.003133 0.000213 0.000415 0.003714 -0.000456 6 H -0.000233 -0.000178 -0.000191 -0.000099 -0.000456 0.000179 7 C -0.000395 0.003834 -0.000230 0.000108 -0.008612 -0.001756 8 H -0.000732 0.000436 0.001915 -0.000065 0.000946 -0.000353 9 H 0.001393 -0.002249 -0.000881 0.000079 0.004435 0.002671 10 C 0.000179 0.000482 -0.000860 -0.000049 0.002448 0.001295 11 H 0.000060 -0.000398 -0.000021 -0.000014 -0.001490 0.000463 12 C -0.000201 -0.000593 -0.000230 0.000047 0.002130 -0.001024 13 H -0.000033 -0.000121 -0.000040 -0.000008 -0.000412 0.000060 14 H -0.000025 0.000068 0.000038 0.000012 -0.000203 -0.000245 15 H 0.000000 0.000015 -0.000022 -0.000001 0.000870 -0.000027 16 O 0.000091 0.000109 0.000149 -0.000171 -0.001499 -0.000029 17 O 0.000010 0.000201 0.000022 0.000030 -0.000298 0.000139 18 H -0.000009 -0.000036 -0.000019 -0.000001 0.000415 -0.000065 19 O -0.000058 0.000164 0.000220 0.000044 -0.000574 0.000004 20 O 0.000009 -0.000077 -0.000019 -0.000017 0.000109 0.000108 7 8 9 10 11 12 1 H -0.000395 -0.000732 0.001393 0.000179 0.000060 -0.000201 2 C 0.003834 0.000436 -0.002249 0.000482 -0.000398 -0.000593 3 H -0.000230 0.001915 -0.000881 -0.000860 -0.000021 -0.000230 4 H 0.000108 -0.000065 0.000079 -0.000049 -0.000014 0.000047 5 C -0.008612 0.000946 0.004435 0.002448 -0.001490 0.002130 6 H -0.001756 -0.000353 0.002671 0.001295 0.000463 -0.001024 7 C 0.038902 0.015913 -0.014114 -0.029044 -0.007634 -0.006521 8 H 0.015913 0.023145 -0.019859 -0.023649 -0.002941 0.000264 9 H -0.014114 -0.019859 0.014958 0.003708 -0.000977 0.009306 10 C -0.029044 -0.023649 0.003708 -0.000546 0.002055 0.024650 11 H -0.007634 -0.002941 -0.000977 0.002055 0.009228 0.008193 12 C -0.006521 0.000264 0.009306 0.024650 0.008193 -0.009648 13 H 0.000002 -0.000543 0.003168 0.004493 0.001656 -0.007374 14 H 0.002196 0.000378 -0.001711 -0.009242 -0.003532 0.009565 15 H -0.003330 -0.000173 0.001334 0.015048 0.004436 -0.009929 16 O 0.001957 0.000696 -0.000784 -0.000912 -0.000177 0.000192 17 O -0.000017 -0.000612 0.000074 0.000832 -0.000178 0.000157 18 H -0.000243 0.000202 0.000058 -0.000426 -0.000109 -0.000127 19 O 0.024862 0.007039 0.000252 -0.016058 -0.008791 -0.015030 20 O -0.008910 -0.001150 -0.000345 0.012341 0.002569 0.001427 13 14 15 16 17 18 1 H -0.000033 -0.000025 0.000000 0.000091 0.000010 -0.000009 2 C -0.000121 0.000068 0.000015 0.000109 0.000201 -0.000036 3 H -0.000040 0.000038 -0.000022 0.000149 0.000022 -0.000019 4 H -0.000008 0.000012 -0.000001 -0.000171 0.000030 -0.000001 5 C -0.000412 -0.000203 0.000870 -0.001499 -0.000298 0.000415 6 H 0.000060 -0.000245 -0.000027 -0.000029 0.000139 -0.000065 7 C 0.000002 0.002196 -0.003330 0.001957 -0.000017 -0.000243 8 H -0.000543 0.000378 -0.000173 0.000696 -0.000612 0.000202 9 H 0.003168 -0.001711 0.001334 -0.000784 0.000074 0.000058 10 C 0.004493 -0.009242 0.015048 -0.000912 0.000832 -0.000426 11 H 0.001656 -0.003532 0.004436 -0.000177 -0.000178 -0.000109 12 C -0.007374 0.009565 -0.009929 0.000192 0.000157 -0.000127 13 H 0.000318 0.001785 -0.002131 -0.000055 0.000039 0.000003 14 H 0.001785 -0.005630 0.005221 0.000176 -0.000069 0.000005 15 H -0.002131 0.005221 -0.009968 -0.000062 0.000064 -0.000016 16 O -0.000055 0.000176 -0.000062 -0.000011 0.000107 0.000122 17 O 0.000039 -0.000069 0.000064 0.000107 -0.000047 0.000125 18 H 0.000003 0.000005 -0.000016 0.000122 0.000125 -0.000200 19 O 0.003289 0.000758 -0.006758 0.000191 -0.000474 0.000148 20 O -0.003894 0.001044 0.002250 -0.000056 0.000070 0.000040 19 20 1 H -0.000058 0.000009 2 C 0.000164 -0.000077 3 H 0.000220 -0.000019 4 H 0.000044 -0.000017 5 C -0.000574 0.000109 6 H 0.000004 0.000108 7 C 0.024862 -0.008910 8 H 0.007039 -0.001150 9 H 0.000252 -0.000345 10 C -0.016058 0.012341 11 H -0.008791 0.002569 12 C -0.015030 0.001427 13 H 0.003289 -0.003894 14 H 0.000758 0.001044 15 H -0.006758 0.002250 16 O 0.000191 -0.000056 17 O -0.000474 0.000070 18 H 0.000148 0.000040 19 O 0.451527 -0.155140 20 O -0.155140 0.864420 Mulliken charges and spin densities: 1 2 1 H 0.272772 0.000023 2 C -1.175784 -0.000198 3 H 0.275420 -0.000034 4 H 0.247664 -0.000013 5 C 0.714397 -0.000857 6 H 0.383215 0.000262 7 C -0.359201 0.006967 8 H 0.168574 0.000855 9 H 0.366802 0.000516 10 C 0.461923 -0.013254 11 H 0.269324 0.002397 12 C -1.100256 0.005253 13 H 0.257211 0.000203 14 H 0.289879 0.000589 15 H 0.244537 -0.003178 16 O -0.536989 0.000036 17 O -0.291865 0.000174 18 H 0.151919 -0.000135 19 O -0.257741 0.285616 20 O -0.381804 0.714777 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.379928 -0.000222 5 C 1.097612 -0.000595 7 C 0.176176 0.008339 10 C 0.731247 -0.010858 12 C -0.308628 0.002867 16 O -0.536989 0.000036 17 O -0.139945 0.000040 19 O -0.257741 0.285616 20 O -0.381804 0.714777 Electronic spatial extent (au): = 1565.2327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6657 Y= -1.4535 Z= 0.6865 Tot= 2.3149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.3281 YY= -49.1173 ZZ= -55.3985 XY= -1.0014 XZ= 4.2901 YZ= 1.2654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0468 YY= 8.1640 ZZ= 1.8828 XY= -1.0014 XZ= 4.2901 YZ= 1.2654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.7306 YYY= 25.0800 ZZZ= 0.4850 XYY= -2.8075 XXY= -15.1459 XXZ= 5.2244 XZZ= 1.2018 YZZ= 3.3606 YYZ= 5.0564 XYZ= -0.0515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1439.4688 YYYY= -310.8237 ZZZZ= -249.7937 XXXY= -15.2540 XXXZ= 15.1253 YYYX= -21.2758 YYYZ= 19.6117 ZZZX= -9.3610 ZZZY= -0.5527 XXYY= -289.2366 XXZZ= -269.7438 YYZZ= -94.8009 XXYZ= 1.2263 YYXZ= -11.8750 ZZXY= -3.2423 N-N= 4.901895063244D+02 E-N=-2.147067215758D+03 KE= 4.946821212121D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01912 0.00682 0.00638 2 C(13) -0.00009 -0.10224 -0.03648 -0.03410 3 H(1) 0.00000 0.00325 0.00116 0.00108 4 H(1) 0.00000 -0.01756 -0.00627 -0.00586 5 C(13) -0.00063 -0.71170 -0.25395 -0.23740 6 H(1) 0.00004 0.18084 0.06453 0.06032 7 C(13) 0.00070 0.78821 0.28125 0.26292 8 H(1) -0.00007 -0.32195 -0.11488 -0.10739 9 H(1) -0.00010 -0.42937 -0.15321 -0.14322 10 C(13) -0.00977 -10.97903 -3.91759 -3.66221 11 H(1) 0.00260 11.61444 4.14432 3.87416 12 C(13) 0.00467 5.24800 1.87262 1.75055 13 H(1) -0.00017 -0.77440 -0.27632 -0.25831 14 H(1) -0.00011 -0.47168 -0.16831 -0.15734 15 H(1) -0.00030 -1.35527 -0.48359 -0.45207 16 O(17) 0.00029 -0.17303 -0.06174 -0.05772 17 O(17) 0.00000 0.00068 0.00024 0.00023 18 H(1) 0.00000 -0.00344 -0.00123 -0.00115 19 O(17) 0.04030 -24.43178 -8.71787 -8.14956 20 O(17) 0.03820 -23.15661 -8.26286 -7.72422 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001062 -0.000352 -0.000710 2 Atom 0.001398 -0.000588 -0.000810 3 Atom 0.001478 -0.000743 -0.000735 4 Atom 0.000947 -0.000419 -0.000528 5 Atom 0.002172 -0.000916 -0.001256 6 Atom 0.001747 -0.000709 -0.001038 7 Atom 0.007999 -0.001970 -0.006029 8 Atom 0.008849 -0.004887 -0.003961 9 Atom 0.003819 -0.000165 -0.003654 10 Atom 0.008321 -0.007416 -0.000904 11 Atom 0.009595 -0.010374 0.000779 12 Atom -0.006491 -0.001063 0.007554 13 Atom -0.003711 0.006754 -0.003043 14 Atom 0.000186 -0.001273 0.001087 15 Atom -0.005592 0.000218 0.005374 16 Atom 0.002592 -0.001538 -0.001054 17 Atom 0.002238 -0.001006 -0.001232 18 Atom 0.001933 -0.000792 -0.001141 19 Atom -0.317794 1.024766 -0.706972 20 Atom -0.636417 1.937657 -1.301240 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000842 0.000271 0.000108 2 Atom 0.000568 -0.000042 -0.000006 3 Atom 0.000292 0.000395 0.000065 4 Atom 0.000375 -0.000080 -0.000025 5 Atom 0.001144 -0.000265 -0.000145 6 Atom 0.001395 -0.001033 -0.000448 7 Atom 0.006000 -0.000025 0.000456 8 Atom 0.000540 0.003827 0.000017 9 Atom 0.005333 0.001983 0.001311 10 Atom 0.007242 -0.008019 -0.005199 11 Atom -0.001012 -0.012714 0.001578 12 Atom -0.001121 0.004663 -0.017327 13 Atom 0.003162 -0.001447 -0.003896 14 Atom 0.002291 -0.003431 -0.003194 15 Atom 0.003691 -0.002319 -0.010244 16 Atom 0.000060 -0.001545 0.000029 17 Atom -0.000743 -0.000490 0.000112 18 Atom -0.001341 -0.000849 0.000385 19 Atom -0.948914 0.173462 -0.445372 20 Atom -1.764858 0.414990 -0.842158 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.407 -0.145 -0.136 -0.3694 0.5631 0.7393 1 H(1) Bbb -0.0007 -0.389 -0.139 -0.130 -0.2352 0.7129 -0.6606 Bcc 0.0015 0.797 0.284 0.266 0.8990 0.4179 0.1309 Baa -0.0008 -0.109 -0.039 -0.036 0.0358 -0.0652 0.9972 2 C(13) Bbb -0.0007 -0.099 -0.035 -0.033 -0.2551 0.9642 0.0722 Bcc 0.0015 0.208 0.074 0.069 0.9663 0.2570 -0.0179 Baa -0.0008 -0.432 -0.154 -0.144 -0.0977 -0.4404 0.8924 3 H(1) Bbb -0.0008 -0.413 -0.147 -0.138 -0.1886 0.8887 0.4179 Bcc 0.0016 0.845 0.302 0.282 0.9772 0.1275 0.1699 Baa -0.0005 -0.285 -0.102 -0.095 -0.0038 0.2242 0.9745 4 H(1) Bbb -0.0005 -0.274 -0.098 -0.091 -0.2539 0.9424 -0.2178 Bcc 0.0010 0.559 0.199 0.186 0.9672 0.2483 -0.0533 Baa -0.0013 -0.180 -0.064 -0.060 -0.1891 0.7322 0.6543 5 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 0.2619 -0.6046 0.7522 Bcc 0.0026 0.345 0.123 0.115 0.9464 0.3137 -0.0774 Baa -0.0014 -0.737 -0.263 -0.246 0.3929 -0.2205 0.8927 6 H(1) Bbb -0.0013 -0.711 -0.254 -0.237 -0.2878 0.8926 0.3471 Bcc 0.0027 1.448 0.517 0.483 0.8734 0.3933 -0.2873 Baa -0.0062 -0.827 -0.295 -0.276 0.1163 -0.2705 0.9557 7 C(13) Bbb -0.0047 -0.625 -0.223 -0.208 -0.4090 0.8638 0.2943 Bcc 0.0108 1.451 0.518 0.484 0.9051 0.4251 0.0101 Baa -0.0051 -2.721 -0.971 -0.908 -0.2412 0.5464 0.8020 8 H(1) Bbb -0.0048 -2.573 -0.918 -0.858 0.1167 0.8368 -0.5350 Bcc 0.0099 5.295 1.889 1.766 0.9634 0.0354 0.2656 Baa -0.0041 -2.213 -0.790 -0.738 -0.2652 0.0379 0.9635 9 H(1) Bbb -0.0039 -2.057 -0.734 -0.686 -0.5300 0.8290 -0.1785 Bcc 0.0080 4.271 1.524 1.425 0.8055 0.5579 0.1998 Baa -0.0109 -1.458 -0.520 -0.486 -0.2224 0.9262 0.3045 10 C(13) Bbb -0.0054 -0.727 -0.260 -0.243 0.5523 -0.1377 0.8222 Bcc 0.0163 2.185 0.780 0.729 0.8034 0.3510 -0.4810 Baa -0.0107 -5.698 -2.033 -1.901 -0.1148 0.9589 -0.2595 11 H(1) Bbb -0.0081 -4.305 -1.536 -1.436 0.5717 0.2774 0.7721 Bcc 0.0187 10.003 3.569 3.337 0.8124 -0.0597 -0.5801 Baa -0.0151 -2.026 -0.723 -0.676 -0.2388 0.7469 0.6205 12 C(13) Bbb -0.0067 -0.896 -0.320 -0.299 0.9589 0.2822 0.0294 Bcc 0.0218 2.922 1.043 0.975 0.1531 -0.6020 0.7837 Baa -0.0049 -2.595 -0.926 -0.865 0.7985 -0.0155 0.6018 13 H(1) Bbb -0.0042 -2.236 -0.798 -0.746 -0.5420 0.4164 0.7299 Bcc 0.0091 4.831 1.724 1.611 0.2619 0.9090 -0.3241 Baa -0.0035 -1.869 -0.667 -0.624 0.0681 0.7944 0.6036 14 H(1) Bbb -0.0027 -1.417 -0.506 -0.473 0.8201 -0.3891 0.4196 Bcc 0.0062 3.286 1.173 1.096 -0.5682 -0.4664 0.6779 Baa -0.0087 -4.645 -1.657 -1.549 -0.5314 0.7243 0.4394 15 H(1) Bbb -0.0055 -2.938 -1.048 -0.980 0.8223 0.3163 0.4730 Bcc 0.0142 7.583 2.706 2.529 -0.2036 -0.6127 0.7636 Baa -0.0016 0.119 0.042 0.040 0.3170 -0.4155 0.8525 16 O(17) Bbb -0.0015 0.110 0.039 0.037 0.1347 0.9095 0.3932 Bcc 0.0032 -0.229 -0.082 -0.076 0.9388 0.0098 -0.3443 Baa -0.0013 0.094 0.034 0.031 0.1230 -0.0668 0.9902 17 O(17) Bbb -0.0012 0.085 0.030 0.028 0.2181 0.9752 0.0387 Bcc 0.0025 -0.179 -0.064 -0.060 0.9681 -0.2112 -0.1345 Baa -0.0014 -0.742 -0.265 -0.247 -0.0370 -0.5982 0.8005 18 H(1) Bbb -0.0013 -0.703 -0.251 -0.235 0.4372 0.7106 0.5513 Bcc 0.0027 1.445 0.516 0.482 0.8986 -0.3703 -0.2353 Baa -0.8563 61.960 22.109 20.668 0.5799 0.4529 0.6772 19 O(17) Bbb -0.7570 54.773 19.544 18.270 -0.6814 -0.1859 0.7079 Bcc 1.6132 -116.732 -41.653 -38.938 -0.4465 0.8720 -0.2008 Baa -1.5376 111.263 39.701 37.113 0.8118 0.4894 0.3185 20 O(17) Bbb -1.5004 108.567 38.739 36.214 -0.3811 0.0307 0.9240 Bcc 3.0380 -219.830 -78.441 -73.327 -0.4425 0.8715 -0.2115 --------------------------------------------------------------------------------- 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 -0.000130019 0.003503682 0.002106281 2 6 0.000902756 0.000045833 0.000448582 3 1 0.001185257 -0.002349897 0.002638240 4 1 0.003522390 0.000475481 -0.001939388 5 6 -0.000395933 0.004196805 0.002970567 6 1 0.000030677 0.002055700 -0.002835628 7 6 -0.000422216 -0.000095352 0.001127442 8 1 0.000330407 -0.002341895 0.002703419 9 1 -0.000749452 0.002792986 0.002270298 10 6 0.004533045 0.000585732 -0.003480568 11 1 -0.000249079 -0.002711658 -0.001377853 12 6 -0.000949751 0.000494946 -0.000720058 13 1 -0.000822466 0.003554659 0.001499933 14 1 0.002102950 0.001057148 -0.003030151 15 1 -0.003398258 -0.000481384 -0.001833599 16 8 -0.001505991 0.006647728 -0.014886086 17 8 0.009645950 -0.005913504 0.014910705 18 1 -0.005816874 -0.008538290 -0.005858458 19 8 0.009202100 0.007492113 0.012760126 20 8 -0.017015493 -0.010470832 -0.007473803 ------------------------------------------------------------------- Cartesian Forces: Max 0.017015493 RMS 0.005357692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021272889 RMS 0.003949195 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 --- 0.00300 0.00397 0.00398 0.00413 0.00470 Eigenvalues --- 0.00623 0.01182 0.03414 0.03722 0.03755 Eigenvalues --- 0.04575 0.04811 0.04959 0.05594 0.05627 Eigenvalues --- 0.05696 0.05765 0.07714 0.08041 0.08539 Eigenvalues --- 0.12354 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16984 0.17536 Eigenvalues --- 0.19171 0.20451 0.21963 0.25000 0.25000 Eigenvalues --- 0.28949 0.29619 0.29624 0.30142 0.33862 Eigenvalues --- 0.33918 0.34083 0.34102 0.34176 0.34194 Eigenvalues --- 0.34283 0.34335 0.34349 0.34426 0.34475 Eigenvalues --- 0.36138 0.39785 0.52643 0.61436 RFO step: Lambda=-3.92057331D-03 EMin= 3.00363830D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05151812 RMS(Int)= 0.00186438 Iteration 2 RMS(Cart)= 0.00185447 RMS(Int)= 0.00001606 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07158 -0.00405 0.00000 -0.01175 -0.01175 2.05982 R2 2.06768 -0.00366 0.00000 -0.01055 -0.01055 2.05713 R3 2.06855 -0.00403 0.00000 -0.01162 -0.01162 2.05693 R4 2.88729 -0.00656 0.00000 -0.02185 -0.02185 2.86545 R5 2.07563 -0.00341 0.00000 -0.00996 -0.00996 2.06567 R6 2.90110 -0.00756 0.00000 -0.02578 -0.02578 2.87532 R7 2.71847 -0.01000 0.00000 -0.02490 -0.02490 2.69357 R8 2.07034 -0.00356 0.00000 -0.01030 -0.01030 2.06004 R9 2.07468 -0.00365 0.00000 -0.01063 -0.01063 2.06405 R10 2.88720 -0.00744 0.00000 -0.02479 -0.02479 2.86241 R11 2.06617 -0.00297 0.00000 -0.00853 -0.00853 2.05763 R12 2.87680 -0.00682 0.00000 -0.02233 -0.02233 2.85447 R13 2.79836 -0.00974 0.00000 -0.02794 -0.02794 2.77042 R14 2.07191 -0.00389 0.00000 -0.01128 -0.01128 2.06062 R15 2.07003 -0.00378 0.00000 -0.01093 -0.01093 2.05910 R16 2.06744 -0.00385 0.00000 -0.01110 -0.01110 2.05635 R17 2.77166 -0.01744 0.00000 -0.04773 -0.04773 2.72393 R18 1.83988 -0.01186 0.00000 -0.02236 -0.02236 1.81753 R19 2.49822 -0.02127 0.00000 -0.03441 -0.03441 2.46381 A1 1.89145 0.00056 0.00000 0.00231 0.00229 1.89374 A2 1.89409 0.00049 0.00000 0.00374 0.00374 1.89783 A3 1.92200 -0.00055 0.00000 -0.00356 -0.00357 1.91844 A4 1.89438 0.00058 0.00000 0.00391 0.00391 1.89829 A5 1.93853 -0.00078 0.00000 -0.00515 -0.00516 1.93337 A6 1.92241 -0.00024 0.00000 -0.00090 -0.00090 1.92151 A7 1.90459 0.00020 0.00000 0.00492 0.00491 1.90950 A8 1.96762 -0.00072 0.00000 -0.00711 -0.00714 1.96048 A9 1.95100 0.00086 0.00000 0.00156 0.00147 1.95247 A10 1.92165 0.00028 0.00000 0.00209 0.00213 1.92378 A11 1.74245 0.00034 0.00000 0.00946 0.00945 1.75191 A12 1.96302 -0.00081 0.00000 -0.00843 -0.00846 1.95457 A13 1.90004 0.00083 0.00000 0.00261 0.00259 1.90263 A14 1.89118 0.00047 0.00000 -0.00007 -0.00007 1.89111 A15 1.99123 -0.00260 0.00000 -0.01365 -0.01366 1.97757 A16 1.86918 -0.00014 0.00000 0.00638 0.00636 1.87554 A17 1.90191 0.00060 0.00000 0.00142 0.00140 1.90330 A18 1.90650 0.00097 0.00000 0.00452 0.00449 1.91099 A19 1.94012 0.00030 0.00000 -0.00139 -0.00143 1.93870 A20 2.02038 -0.00155 0.00000 -0.01032 -0.01034 2.01004 A21 1.82080 0.00047 0.00000 0.00247 0.00248 1.82328 A22 1.93162 0.00040 0.00000 0.00022 0.00017 1.93179 A23 1.83848 0.00004 0.00000 0.00793 0.00792 1.84640 A24 1.89976 0.00049 0.00000 0.00323 0.00323 1.90298 A25 1.93752 -0.00066 0.00000 -0.00407 -0.00407 1.93345 A26 1.92482 -0.00072 0.00000 -0.00482 -0.00483 1.91999 A27 1.91981 -0.00043 0.00000 -0.00218 -0.00218 1.91763 A28 1.89642 0.00062 0.00000 0.00293 0.00292 1.89934 A29 1.89997 0.00066 0.00000 0.00483 0.00483 1.90480 A30 1.88421 0.00059 0.00000 0.00370 0.00369 1.88790 A31 1.88051 -0.00301 0.00000 -0.01185 -0.01185 1.86867 A32 1.73586 -0.00063 0.00000 -0.00382 -0.00382 1.73203 A33 1.95652 -0.00391 0.00000 -0.01541 -0.01541 1.94110 D1 -1.06923 0.00023 0.00000 0.00439 0.00440 -1.06482 D2 1.07171 0.00025 0.00000 0.00578 0.00578 1.07749 D3 -2.97981 -0.00073 0.00000 -0.01035 -0.01036 -2.99017 D4 3.11854 0.00040 0.00000 0.00717 0.00718 3.12572 D5 -1.02372 0.00042 0.00000 0.00856 0.00856 -1.01516 D6 1.20795 -0.00056 0.00000 -0.00757 -0.00758 1.20037 D7 1.01918 0.00034 0.00000 0.00621 0.00622 1.02540 D8 -3.12307 0.00036 0.00000 0.00760 0.00760 -3.11547 D9 -0.89140 -0.00062 0.00000 -0.00853 -0.00854 -0.89994 D10 1.03097 0.00017 0.00000 -0.01571 -0.01568 1.01529 D11 -0.99620 -0.00036 0.00000 -0.02463 -0.02460 -1.02079 D12 -3.12390 -0.00021 0.00000 -0.02125 -0.02123 3.13805 D13 -3.12087 0.00014 0.00000 -0.01280 -0.01279 -3.13366 D14 1.13515 -0.00039 0.00000 -0.02172 -0.02171 1.11344 D15 -0.99255 -0.00024 0.00000 -0.01834 -0.01834 -1.01089 D16 -1.19437 0.00027 0.00000 -0.00472 -0.00475 -1.19912 D17 3.06165 -0.00025 0.00000 -0.01364 -0.01366 3.04799 D18 0.93395 -0.00011 0.00000 -0.01026 -0.01029 0.92365 D19 -1.07277 0.00023 0.00000 -0.01185 -0.01183 -1.08460 D20 -3.08515 -0.00051 0.00000 -0.02301 -0.02304 -3.10819 D21 1.16135 -0.00070 0.00000 -0.02725 -0.02724 1.13412 D22 -1.04194 0.00013 0.00000 -0.00847 -0.00849 -1.05043 D23 1.18129 -0.00037 0.00000 -0.01825 -0.01825 1.16305 D24 -3.01506 -0.00030 0.00000 -0.01836 -0.01836 -3.03343 D25 1.08535 -0.00013 0.00000 -0.01337 -0.01338 1.07197 D26 -2.97460 -0.00062 0.00000 -0.02315 -0.02314 -2.99775 D27 -0.88778 -0.00056 0.00000 -0.02326 -0.02326 -0.91103 D28 3.12200 0.00058 0.00000 -0.00240 -0.00240 3.11959 D29 -0.93795 0.00009 0.00000 -0.01218 -0.01217 -0.95012 D30 1.14887 0.00015 0.00000 -0.01229 -0.01228 1.13659 D31 0.91348 0.00010 0.00000 0.00320 0.00320 0.91668 D32 -1.18938 0.00023 0.00000 0.00538 0.00538 -1.18400 D33 3.01747 0.00022 0.00000 0.00517 0.00517 3.02263 D34 3.14095 -0.00043 0.00000 -0.00729 -0.00729 3.13366 D35 1.03809 -0.00030 0.00000 -0.00511 -0.00511 1.03298 D36 -1.03825 -0.00032 0.00000 -0.00532 -0.00532 -1.04357 D37 -1.12969 0.00012 0.00000 0.00425 0.00425 -1.12544 D38 3.05064 0.00025 0.00000 0.00643 0.00643 3.05707 D39 0.97430 0.00024 0.00000 0.00622 0.00622 0.98052 D40 2.84358 0.00076 0.00000 0.01786 0.01787 2.86145 D41 0.79888 0.00020 0.00000 0.01494 0.01495 0.81383 D42 -1.27308 -0.00054 0.00000 0.00880 0.00879 -1.26429 D43 -2.36953 0.00110 0.00000 0.13710 0.13710 -2.23243 Item Value Threshold Converged? Maximum Force 0.021273 0.000450 NO RMS Force 0.003949 0.000300 NO Maximum Displacement 0.288714 0.001800 NO RMS Displacement 0.051327 0.001200 NO Predicted change in Energy=-2.031718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.411914 -1.860022 -1.299411 2 6 0 -2.585808 -0.929289 -0.759389 3 1 0 -2.757564 -0.135935 -1.484722 4 1 0 -3.478013 -1.042263 -0.146209 5 6 0 -1.389607 -0.608419 0.115482 6 1 0 -1.247454 -1.410239 0.844696 7 6 0 -0.118631 -0.403614 -0.695569 8 1 0 -0.279351 0.404201 -1.409698 9 1 0 0.074386 -1.313563 -1.268056 10 6 0 1.090096 -0.076814 0.156817 11 1 0 0.933718 0.840044 0.722960 12 6 0 1.556647 -1.190932 1.063870 13 1 0 1.706064 -2.112087 0.499781 14 1 0 0.816735 -1.371888 1.843021 15 1 0 2.492426 -0.910357 1.543158 16 8 0 -1.648784 0.488805 0.987616 17 8 0 -1.906949 1.637931 0.156586 18 1 0 -1.283577 2.255941 0.549676 19 8 0 2.148948 0.227280 -0.810468 20 8 0 3.144774 0.846690 -0.240787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090012 0.000000 3 H 1.768132 1.088586 0.000000 4 H 1.770642 1.088478 1.769773 0.000000 5 C 2.147916 1.516329 2.157591 2.148986 0.000000 6 H 2.481022 2.143734 3.054582 2.468338 1.093104 7 C 2.782966 2.523365 2.767378 3.463397 1.521555 8 H 3.112346 2.742415 2.537501 3.730965 2.141084 9 H 2.545838 2.735515 3.074686 3.735196 2.134170 10 C 4.191004 3.883094 4.183615 4.678839 2.536383 11 H 4.751168 4.208914 4.410437 4.874618 2.804445 12 C 4.667147 4.533505 5.120621 5.180174 3.149472 13 H 4.500930 4.626519 5.269478 5.332586 3.462929 14 H 4.531814 4.306476 5.037566 4.744529 2.904345 15 H 5.747575 5.575889 6.109843 6.206247 4.147241 16 O 3.365984 2.437423 2.780674 2.641175 1.425374 17 O 3.822381 2.809000 2.562037 3.121436 2.305520 18 H 4.651174 3.681732 3.468787 4.022183 2.899022 19 O 5.039580 4.874236 4.965924 5.806520 3.751953 20 O 6.270866 6.021845 6.111507 6.887554 4.775445 6 7 8 9 10 6 H 0.000000 7 C 2.158693 0.000000 8 H 3.051510 1.090127 0.000000 9 H 2.494060 1.092247 1.759519 0.000000 10 C 2.777650 1.514721 2.135587 2.142774 0.000000 11 H 3.136257 2.160173 2.491933 3.056243 1.088853 12 C 2.821191 2.553831 3.468988 2.765866 1.510521 13 H 3.055295 2.770785 3.730910 2.534810 2.153921 14 H 2.293251 2.873483 3.864723 3.198951 2.143648 15 H 3.837243 3.476537 4.257954 3.729936 2.140856 16 O 1.946243 2.443541 2.762176 3.362425 2.917467 17 O 3.193708 2.844671 2.573792 3.829701 3.452916 18 H 3.678209 3.159267 2.876901 4.229607 3.351180 19 O 4.117838 2.356510 2.507392 2.624384 1.466043 20 O 5.056053 3.524187 3.645104 3.892204 2.287499 11 12 13 14 15 11 H 0.000000 12 C 2.151540 0.000000 13 H 3.059642 1.090435 0.000000 14 H 2.482109 1.089629 1.772877 0.000000 15 H 2.483184 1.088173 1.775150 1.763765 0.000000 16 O 2.619681 3.619686 4.272894 3.205103 4.406348 17 O 3.004462 4.563127 5.218647 4.395626 5.269806 18 H 2.636510 4.495798 5.293403 4.386935 5.026992 19 O 2.050285 2.423900 2.717635 3.372408 2.636618 20 O 2.411975 2.894163 3.372342 3.831985 2.587515 16 17 18 19 20 16 O 0.000000 17 O 1.441440 0.000000 18 H 1.856862 0.961795 0.000000 19 O 4.210020 4.401753 4.212800 0.000000 20 O 4.961376 5.128730 4.713928 1.303792 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 -2.433911 -1.831731 -1.292997 2 6 0 -2.595188 -0.895229 -0.759069 3 1 0 -2.756333 -0.104394 -1.489570 4 1 0 -3.488759 -0.992164 -0.145132 5 6 0 -1.394667 -0.584783 0.113644 6 1 0 -1.263236 -1.383658 0.848083 7 6 0 -0.121147 -0.402421 -0.698773 8 1 0 -0.271063 0.402797 -1.418166 9 1 0 0.059528 -1.318612 -1.265303 10 6 0 1.091975 -0.086362 0.151416 11 1 0 0.948027 0.836202 0.711554 12 6 0 1.543591 -1.200706 1.065720 13 1 0 1.680520 -2.127459 0.507664 14 1 0 0.801405 -1.366581 1.846064 15 1 0 2.483122 -0.929630 1.543131 16 8 0 -1.638938 0.521513 0.978590 17 8 0 -1.881706 1.668552 0.140070 18 1 0 -1.250020 2.280668 0.529089 19 8 0 2.154707 0.197113 -0.817875 20 8 0 3.158854 0.806767 -0.252292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7594506 0.8571287 0.7961429 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 496.7073473438 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 = 496.6950277009 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000520 -0.000479 0.005536 Ang= 0.64 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) = -497.864740028 A.U. after 16 cycles NFock= 16 Conv=0.96D-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 -0.000176491 0.000036851 -0.000052393 2 6 -0.000566381 -0.000618655 0.000089199 3 1 -0.000036535 -0.000123359 -0.000028567 4 1 -0.000251236 -0.000135593 -0.000251447 5 6 -0.000424189 -0.000037174 0.002240057 6 1 0.000138764 -0.000667613 -0.000899091 7 6 -0.000215604 -0.000880829 0.000084712 8 1 -0.000227612 -0.000411663 -0.000200377 9 1 0.000316225 0.000216695 -0.000041812 10 6 0.001757149 -0.000683410 -0.004209718 11 1 0.000191578 0.000195827 0.000097181 12 6 -0.000059377 -0.000139526 0.001154761 13 1 -0.000045137 -0.000019465 0.000004120 14 1 0.000409340 -0.000026804 0.000029663 15 1 -0.000055068 -0.000268088 0.000177859 16 8 -0.002621490 0.002584086 -0.005743828 17 8 0.002222445 -0.001796674 0.006913208 18 1 -0.000863851 0.001622638 -0.001951831 19 8 0.002047525 0.002670921 0.005701940 20 8 -0.001540056 -0.001518165 -0.003113636 ------------------------------------------------------------------- Cartesian Forces: Max 0.006913208 RMS 0.001823531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007286512 RMS 0.001249762 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= -1.95D-03 DEPred=-2.03D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7323D-01 Trust test= 9.60D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00397 0.00398 0.00418 0.00471 Eigenvalues --- 0.00623 0.01187 0.03497 0.03806 0.03867 Eigenvalues --- 0.04562 0.04856 0.05024 0.05635 0.05668 Eigenvalues --- 0.05721 0.05801 0.07661 0.07933 0.08399 Eigenvalues --- 0.12260 0.15631 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16144 0.16888 0.17421 Eigenvalues --- 0.19122 0.20368 0.22101 0.23732 0.25067 Eigenvalues --- 0.29119 0.29605 0.29950 0.31123 0.33875 Eigenvalues --- 0.33941 0.34086 0.34112 0.34181 0.34224 Eigenvalues --- 0.34262 0.34329 0.34343 0.34405 0.35077 Eigenvalues --- 0.36223 0.42255 0.52729 0.58779 RFO step: Lambda=-6.84476856D-04 EMin= 2.99687311D-03 Quartic linear search produced a step of -0.02513. Iteration 1 RMS(Cart)= 0.02715970 RMS(Int)= 0.00064538 Iteration 2 RMS(Cart)= 0.00072881 RMS(Int)= 0.00001232 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00001226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05982 -0.00003 0.00030 -0.00231 -0.00201 2.05781 R2 2.05713 -0.00007 0.00027 -0.00217 -0.00190 2.05523 R3 2.05693 0.00008 0.00029 -0.00196 -0.00167 2.05526 R4 2.86545 0.00113 0.00055 -0.00041 0.00014 2.86559 R5 2.06567 -0.00009 0.00025 -0.00213 -0.00188 2.06378 R6 2.87532 0.00221 0.00065 0.00257 0.00321 2.87854 R7 2.69357 0.00161 0.00063 -0.00076 -0.00013 2.69344 R8 2.06004 -0.00014 0.00026 -0.00233 -0.00207 2.05797 R9 2.06405 -0.00010 0.00027 -0.00229 -0.00203 2.06202 R10 2.86241 0.00211 0.00062 0.00226 0.00288 2.86529 R11 2.05763 0.00019 0.00021 -0.00107 -0.00086 2.05677 R12 2.85447 0.00123 0.00056 -0.00024 0.00032 2.85479 R13 2.77042 -0.00110 0.00070 -0.00835 -0.00765 2.76277 R14 2.06062 0.00001 0.00028 -0.00209 -0.00181 2.05881 R15 2.05910 -0.00025 0.00027 -0.00278 -0.00250 2.05660 R16 2.05635 -0.00004 0.00028 -0.00219 -0.00191 2.05444 R17 2.72393 -0.00325 0.00120 -0.01768 -0.01649 2.70744 R18 1.81753 -0.00031 0.00056 -0.00478 -0.00422 1.81331 R19 2.46381 -0.00326 0.00086 -0.01161 -0.01074 2.45307 A1 1.89374 -0.00015 -0.00006 -0.00106 -0.00112 1.89262 A2 1.89783 -0.00031 -0.00009 -0.00102 -0.00111 1.89672 A3 1.91844 0.00015 0.00009 -0.00003 0.00006 1.91850 A4 1.89829 -0.00021 -0.00010 -0.00011 -0.00021 1.89807 A5 1.93337 0.00002 0.00013 -0.00092 -0.00079 1.93258 A6 1.92151 0.00049 0.00002 0.00307 0.00310 1.92460 A7 1.90950 -0.00020 -0.00012 -0.00756 -0.00772 1.90178 A8 1.96048 0.00012 0.00018 0.00028 0.00041 1.96089 A9 1.95247 -0.00045 -0.00004 0.00270 0.00263 1.95511 A10 1.92378 -0.00058 -0.00005 -0.00923 -0.00932 1.91446 A11 1.75191 0.00018 -0.00024 0.00491 0.00472 1.75662 A12 1.95457 0.00089 0.00021 0.00851 0.00871 1.96328 A13 1.90263 -0.00069 -0.00007 -0.00174 -0.00182 1.90081 A14 1.89111 -0.00033 0.00000 -0.00061 -0.00060 1.89050 A15 1.97757 0.00185 0.00034 0.00696 0.00730 1.98487 A16 1.87554 0.00014 -0.00016 -0.00285 -0.00301 1.87253 A17 1.90330 -0.00029 -0.00004 0.00108 0.00104 1.90434 A18 1.91099 -0.00076 -0.00011 -0.00335 -0.00346 1.90754 A19 1.93870 -0.00006 0.00004 -0.00231 -0.00228 1.93642 A20 2.01004 -0.00008 0.00026 -0.00015 0.00008 2.01012 A21 1.82328 0.00069 -0.00006 0.00832 0.00825 1.83153 A22 1.93179 -0.00012 0.00000 -0.00490 -0.00491 1.92688 A23 1.84640 -0.00035 -0.00020 -0.00366 -0.00384 1.84255 A24 1.90298 -0.00007 -0.00008 0.00335 0.00325 1.90623 A25 1.93345 -0.00012 0.00010 -0.00147 -0.00137 1.93208 A26 1.91999 0.00032 0.00012 0.00096 0.00108 1.92107 A27 1.91763 0.00040 0.00005 0.00199 0.00204 1.91967 A28 1.89934 -0.00010 -0.00007 -0.00002 -0.00009 1.89925 A29 1.90480 -0.00014 -0.00012 0.00016 0.00004 1.90484 A30 1.88790 -0.00037 -0.00009 -0.00164 -0.00174 1.88617 A31 1.86867 0.00729 0.00030 0.02602 0.02632 1.89499 A32 1.73203 0.00483 0.00010 0.02848 0.02858 1.76061 A33 1.94110 0.00477 0.00039 0.01561 0.01600 1.95711 D1 -1.06482 0.00019 -0.00011 0.00639 0.00627 -1.05855 D2 1.07749 -0.00061 -0.00015 -0.01063 -0.01076 1.06673 D3 -2.99017 0.00032 0.00026 0.00331 0.00357 -2.98660 D4 3.12572 0.00027 -0.00018 0.00832 0.00813 3.13384 D5 -1.01516 -0.00053 -0.00022 -0.00870 -0.00891 -1.02407 D6 1.20037 0.00041 0.00019 0.00523 0.00542 1.20579 D7 1.02540 0.00021 -0.00016 0.00704 0.00688 1.03228 D8 -3.11547 -0.00059 -0.00019 -0.00997 -0.01016 -3.12562 D9 -0.89994 0.00034 0.00021 0.00396 0.00418 -0.89577 D10 1.01529 -0.00007 0.00039 -0.02099 -0.02060 0.99468 D11 -1.02079 0.00031 0.00062 -0.01632 -0.01571 -1.03650 D12 3.13805 0.00030 0.00053 -0.01620 -0.01567 3.12238 D13 -3.13366 -0.00066 0.00032 -0.03715 -0.03680 3.11272 D14 1.11344 -0.00027 0.00055 -0.03247 -0.03191 1.08154 D15 -1.01089 -0.00028 0.00046 -0.03236 -0.03188 -1.04277 D16 -1.19912 -0.00029 0.00012 -0.03182 -0.03172 -1.23084 D17 3.04799 0.00009 0.00034 -0.02715 -0.02682 3.02117 D18 0.92365 0.00008 0.00026 -0.02703 -0.02679 0.89686 D19 -1.08460 -0.00019 0.00030 -0.00233 -0.00205 -1.08665 D20 -3.10819 0.00012 0.00058 0.00265 0.00324 -3.10495 D21 1.13412 0.00033 0.00068 0.00712 0.00781 1.14193 D22 -1.05043 0.00007 0.00021 -0.01030 -0.01009 -1.06052 D23 1.16305 -0.00021 0.00046 -0.01923 -0.01878 1.14427 D24 -3.03343 0.00013 0.00046 -0.00945 -0.00899 -3.04241 D25 1.07197 0.00022 0.00034 -0.00708 -0.00674 1.06522 D26 -2.99775 -0.00006 0.00058 -0.01601 -0.01543 -3.01317 D27 -0.91103 0.00029 0.00058 -0.00623 -0.00564 -0.91667 D28 3.11959 -0.00021 0.00006 -0.01180 -0.01174 3.10785 D29 -0.95012 -0.00049 0.00031 -0.02073 -0.02043 -0.97055 D30 1.13659 -0.00014 0.00031 -0.01095 -0.01064 1.12595 D31 0.91668 0.00030 -0.00008 -0.00013 -0.00021 0.91647 D32 -1.18400 0.00030 -0.00014 0.00022 0.00008 -1.18392 D33 3.02263 0.00031 -0.00013 0.00042 0.00029 3.02292 D34 3.13366 0.00005 0.00018 -0.00772 -0.00753 3.12612 D35 1.03298 0.00005 0.00013 -0.00738 -0.00724 1.02574 D36 -1.04357 0.00006 0.00013 -0.00717 -0.00703 -1.05060 D37 -1.12544 -0.00048 -0.00011 -0.01296 -0.01306 -1.13850 D38 3.05707 -0.00048 -0.00016 -0.01261 -0.01278 3.04430 D39 0.98052 -0.00047 -0.00016 -0.01241 -0.01256 0.96796 D40 2.86145 -0.00002 -0.00045 0.00581 0.00534 2.86679 D41 0.81383 -0.00012 -0.00038 0.00625 0.00588 0.81971 D42 -1.26429 0.00025 -0.00022 0.01231 0.01211 -1.25218 D43 -2.23243 0.00026 -0.00345 0.08234 0.07889 -2.15354 Item Value Threshold Converged? Maximum Force 0.007287 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.134193 0.001800 NO RMS Displacement 0.027010 0.001200 NO Predicted change in Energy=-3.473264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.415198 -1.847667 -1.324534 2 6 0 -2.589825 -0.926160 -0.771235 3 1 0 -2.761712 -0.123708 -1.484924 4 1 0 -3.482393 -1.049504 -0.162161 5 6 0 -1.393157 -0.616146 0.107037 6 1 0 -1.251806 -1.434627 0.816125 7 6 0 -0.118563 -0.411792 -0.701639 8 1 0 -0.283026 0.386522 -1.423881 9 1 0 0.079305 -1.324274 -1.266340 10 6 0 1.093234 -0.073670 0.144662 11 1 0 0.937603 0.852572 0.694630 12 6 0 1.551212 -1.169730 1.077987 13 1 0 1.693512 -2.103453 0.534965 14 1 0 0.811093 -1.327739 1.860079 15 1 0 2.487731 -0.886870 1.552161 16 8 0 -1.651321 0.464306 1.000050 17 8 0 -1.915196 1.641745 0.227597 18 1 0 -1.248902 2.238872 0.574375 19 8 0 2.155954 0.214777 -0.817033 20 8 0 3.157596 0.832014 -0.268567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088948 0.000000 3 H 1.765738 1.087578 0.000000 4 H 1.768355 1.087595 1.768101 0.000000 5 C 2.147232 1.516405 2.156334 2.150621 0.000000 6 H 2.471134 2.137415 3.048467 2.465944 1.092107 7 C 2.779257 2.525184 2.771780 3.465987 1.523256 8 H 3.089923 2.733203 2.531392 3.726936 2.140430 9 H 2.549484 2.743697 3.092008 3.739037 2.134421 10 C 4.196987 3.889798 4.185530 4.688577 2.545160 11 H 4.754954 4.213715 4.403238 4.887570 2.816885 12 C 4.686589 4.541710 5.124840 5.185518 3.149366 13 H 4.517152 4.630243 5.277155 5.327925 3.452931 14 H 4.563008 4.318718 5.040205 4.754040 2.904865 15 H 5.765172 5.584020 6.112523 6.213511 4.150056 16 O 3.366365 2.439597 2.784568 2.644840 1.425305 17 O 3.851638 2.836711 2.601181 3.138605 2.320588 18 H 4.654664 3.691364 3.480099 4.042819 2.896608 19 O 5.040502 4.881214 4.974343 5.815343 3.760389 20 O 6.273100 6.031309 6.118098 6.902237 4.790365 6 7 8 9 10 6 H 0.000000 7 C 2.152682 0.000000 8 H 3.045118 1.089030 0.000000 9 H 2.474004 1.091175 1.755826 0.000000 10 C 2.793256 1.516246 2.136866 2.140792 0.000000 11 H 3.168525 2.159552 2.489021 3.052988 1.088398 12 C 2.827658 2.555325 3.470690 2.772411 1.510690 13 H 3.033361 2.770293 3.734134 2.541159 2.152368 14 H 2.314480 2.874998 3.862664 3.210923 2.143582 15 H 3.850444 3.478229 4.260920 3.733067 2.141720 16 O 1.949201 2.452068 2.784550 3.366096 2.924669 17 O 3.201643 2.882427 2.639497 3.873907 3.464127 18 H 3.681446 3.151491 2.890872 4.224734 3.319353 19 O 4.123174 2.362060 2.519203 2.623552 1.461996 20 O 5.075139 3.530980 3.656650 3.888574 2.291858 11 12 13 14 15 11 H 0.000000 12 C 2.147833 0.000000 13 H 3.055319 1.089477 0.000000 14 H 2.475486 1.088306 1.770966 0.000000 15 H 2.482724 1.087160 1.773567 1.760764 0.000000 16 O 2.635632 3.596160 4.242357 3.164579 4.388878 17 O 2.996560 4.543516 5.209967 4.349193 5.247297 18 H 2.591735 4.439913 5.245487 4.314780 4.968777 19 O 2.043596 2.423566 2.723222 3.369708 2.633777 20 O 2.420029 2.898388 3.377302 3.834284 2.591974 16 17 18 19 20 16 O 0.000000 17 O 1.432716 0.000000 18 H 1.868750 0.959563 0.000000 19 O 4.226038 4.438665 4.198335 0.000000 20 O 4.987011 5.160916 4.701810 1.298107 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 -2.429543 -1.870242 -1.257739 2 6 0 -2.594650 -0.919747 -0.752657 3 1 0 -2.750055 -0.151813 -1.506947 4 1 0 -3.493055 -0.999787 -0.144936 5 6 0 -1.399680 -0.582868 0.118001 6 1 0 -1.275006 -1.366611 0.868268 7 6 0 -0.116762 -0.437323 -0.690236 8 1 0 -0.264747 0.325944 -1.452804 9 1 0 0.071790 -1.379705 -1.206982 10 6 0 1.093958 -0.074194 0.147198 11 1 0 0.947935 0.880597 0.648858 12 6 0 1.529680 -1.128327 1.137720 13 1 0 1.662219 -2.090050 0.643271 14 1 0 0.782021 -1.236438 1.921128 15 1 0 2.466910 -0.835203 1.604193 16 8 0 -1.648349 0.544591 0.953761 17 8 0 -1.889921 1.685344 0.121294 18 1 0 -1.217477 2.289707 0.442738 19 8 0 2.167289 0.150624 -0.819679 20 8 0 3.173947 0.780485 -0.295277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7521333 0.8507293 0.7940264 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 496.2796860152 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 = 496.2673246273 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.018866 0.001290 0.000611 Ang= 2.17 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) = -497.865067431 A.U. after 16 cycles NFock= 16 Conv=0.45D-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 0.000027278 -0.000562688 -0.000423973 2 6 0.000082150 0.000278448 -0.000246796 3 1 -0.000295866 0.000550476 -0.000535403 4 1 -0.000479903 -0.000067196 0.000341699 5 6 0.000133890 -0.000011036 0.000714700 6 1 0.000058422 -0.000112994 0.000652784 7 6 0.000060089 0.000388245 -0.000030700 8 1 -0.000006128 0.000640200 -0.000803069 9 1 0.000095983 -0.000472487 -0.000428245 10 6 0.000556234 0.000434136 -0.000453924 11 1 -0.000132908 0.000678571 0.000618810 12 6 -0.000157137 -0.000221518 0.000400221 13 1 0.000147384 -0.000689222 -0.000239330 14 1 -0.000399755 -0.000062134 0.000450512 15 1 0.000583525 0.000084441 0.000246920 16 8 -0.000403979 0.001026988 -0.000128698 17 8 -0.001295851 -0.002848265 -0.000288650 18 1 0.001681854 0.001087898 0.000565866 19 8 -0.001025437 -0.000634840 -0.000951516 20 8 0.000770156 0.000512979 0.000538796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848265 RMS 0.000662632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048668 RMS 0.000492553 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= -3.27D-04 DEPred=-3.47D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1024D-01 Trust test= 9.43D-01 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00353 0.00397 0.00400 0.00471 Eigenvalues --- 0.00623 0.01187 0.03444 0.03809 0.03959 Eigenvalues --- 0.04624 0.04835 0.05017 0.05632 0.05670 Eigenvalues --- 0.05713 0.05788 0.07610 0.07910 0.08474 Eigenvalues --- 0.12324 0.15580 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16043 0.17125 0.17534 Eigenvalues --- 0.19249 0.20448 0.22091 0.24771 0.26663 Eigenvalues --- 0.29013 0.29605 0.29813 0.30589 0.33875 Eigenvalues --- 0.33945 0.34090 0.34121 0.34192 0.34233 Eigenvalues --- 0.34301 0.34343 0.34400 0.34644 0.36054 Eigenvalues --- 0.36626 0.42805 0.54217 0.60504 RFO step: Lambda=-1.57427972D-04 EMin= 2.94937173D-03 Quartic linear search produced a step of -0.04584. Iteration 1 RMS(Cart)= 0.02739127 RMS(Int)= 0.00202919 Iteration 2 RMS(Cart)= 0.00201569 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 0.00070 0.00009 0.00129 0.00138 2.05919 R2 2.05523 0.00080 0.00009 0.00161 0.00169 2.05692 R3 2.05526 0.00059 0.00008 0.00109 0.00116 2.05642 R4 2.86559 0.00098 -0.00001 0.00298 0.00297 2.86856 R5 2.06378 0.00052 0.00009 0.00085 0.00094 2.06472 R6 2.87854 0.00085 -0.00015 0.00340 0.00325 2.88179 R7 2.69344 -0.00046 0.00001 -0.00134 -0.00133 2.69210 R8 2.05797 0.00100 0.00010 0.00212 0.00222 2.06019 R9 2.06202 0.00063 0.00009 0.00113 0.00122 2.06325 R10 2.86529 0.00064 -0.00013 0.00257 0.00244 2.86773 R11 2.05677 0.00091 0.00004 0.00219 0.00223 2.05900 R12 2.85479 0.00122 -0.00001 0.00372 0.00370 2.85849 R13 2.76277 0.00006 0.00035 -0.00211 -0.00176 2.76102 R14 2.05881 0.00073 0.00008 0.00144 0.00152 2.06033 R15 2.05660 0.00060 0.00011 0.00090 0.00102 2.05762 R16 2.05444 0.00063 0.00009 0.00113 0.00122 2.05565 R17 2.70744 -0.00167 0.00076 -0.00915 -0.00840 2.69904 R18 1.81331 0.00205 0.00019 0.00235 0.00255 1.81586 R19 2.45307 0.00107 0.00049 -0.00152 -0.00103 2.45204 A1 1.89262 -0.00013 0.00005 -0.00060 -0.00055 1.89207 A2 1.89672 -0.00004 0.00005 -0.00063 -0.00058 1.89614 A3 1.91850 0.00014 0.00000 0.00094 0.00094 1.91944 A4 1.89807 -0.00009 0.00001 -0.00086 -0.00085 1.89723 A5 1.93258 0.00021 0.00004 0.00105 0.00108 1.93367 A6 1.92460 -0.00009 -0.00014 0.00004 -0.00010 1.92450 A7 1.90178 0.00024 0.00035 0.00211 0.00246 1.90424 A8 1.96089 -0.00026 -0.00002 -0.00173 -0.00175 1.95914 A9 1.95511 0.00003 -0.00012 -0.00106 -0.00118 1.95392 A10 1.91446 0.00017 0.00043 0.00064 0.00107 1.91553 A11 1.75662 -0.00011 -0.00022 0.00043 0.00021 1.75684 A12 1.96328 -0.00003 -0.00040 0.00004 -0.00037 1.96292 A13 1.90081 0.00021 0.00008 0.00225 0.00233 1.90315 A14 1.89050 -0.00006 0.00003 -0.00145 -0.00142 1.88908 A15 1.98487 -0.00008 -0.00033 0.00179 0.00145 1.98632 A16 1.87253 -0.00009 0.00014 -0.00218 -0.00204 1.87048 A17 1.90434 -0.00003 -0.00005 0.00093 0.00087 1.90521 A18 1.90754 0.00005 0.00016 -0.00158 -0.00142 1.90611 A19 1.93642 0.00018 0.00010 0.00047 0.00057 1.93699 A20 2.01012 0.00004 0.00000 -0.00047 -0.00048 2.00964 A21 1.83153 -0.00047 -0.00038 -0.00064 -0.00102 1.83051 A22 1.92688 -0.00023 0.00022 -0.00257 -0.00235 1.92454 A23 1.84255 0.00011 0.00018 0.00091 0.00109 1.84364 A24 1.90623 0.00037 -0.00015 0.00265 0.00250 1.90873 A25 1.93208 0.00020 0.00006 0.00086 0.00093 1.93301 A26 1.92107 -0.00005 -0.00005 -0.00001 -0.00006 1.92101 A27 1.91967 0.00004 -0.00009 0.00066 0.00057 1.92024 A28 1.89925 -0.00006 0.00000 -0.00020 -0.00019 1.89906 A29 1.90484 -0.00013 0.00000 -0.00076 -0.00077 1.90407 A30 1.88617 -0.00001 0.00008 -0.00060 -0.00052 1.88564 A31 1.89499 -0.00198 -0.00121 -0.00058 -0.00179 1.89320 A32 1.76061 -0.00020 -0.00131 0.00639 0.00508 1.76569 A33 1.95711 -0.00025 -0.00073 0.00318 0.00244 1.95955 D1 -1.05855 -0.00006 -0.00029 -0.00508 -0.00537 -1.06392 D2 1.06673 0.00015 0.00049 -0.00395 -0.00346 1.06327 D3 -2.98660 -0.00008 -0.00016 -0.00622 -0.00639 -2.99299 D4 3.13384 -0.00012 -0.00037 -0.00561 -0.00598 3.12786 D5 -1.02407 0.00009 0.00041 -0.00447 -0.00407 -1.02813 D6 1.20579 -0.00014 -0.00025 -0.00675 -0.00700 1.19880 D7 1.03228 -0.00008 -0.00032 -0.00524 -0.00556 1.02673 D8 -3.12562 0.00013 0.00047 -0.00411 -0.00364 -3.12927 D9 -0.89577 -0.00010 -0.00019 -0.00638 -0.00657 -0.90234 D10 0.99468 -0.00018 0.00094 -0.00984 -0.00890 0.98579 D11 -1.03650 -0.00015 0.00072 -0.00767 -0.00695 -1.04345 D12 3.12238 -0.00011 0.00072 -0.00579 -0.00507 3.11731 D13 3.11272 0.00008 0.00169 -0.00787 -0.00619 3.10653 D14 1.08154 0.00010 0.00146 -0.00571 -0.00425 1.07729 D15 -1.04277 0.00014 0.00146 -0.00382 -0.00236 -1.04513 D16 -1.23084 0.00002 0.00145 -0.00696 -0.00551 -1.23635 D17 3.02117 0.00005 0.00123 -0.00480 -0.00357 3.01760 D18 0.89686 0.00009 0.00123 -0.00291 -0.00168 0.89518 D19 -1.08665 0.00020 0.00009 0.00306 0.00315 -1.08350 D20 -3.10495 -0.00003 -0.00015 0.00083 0.00068 -3.10427 D21 1.14193 -0.00015 -0.00036 -0.00017 -0.00052 1.14141 D22 -1.06052 -0.00012 0.00046 -0.01618 -0.01572 -1.07624 D23 1.14427 -0.00025 0.00086 -0.01971 -0.01885 1.12542 D24 -3.04241 -0.00009 0.00041 -0.01712 -0.01671 -3.05912 D25 1.06522 0.00008 0.00031 -0.01139 -0.01108 1.05414 D26 -3.01317 -0.00005 0.00071 -0.01491 -0.01420 -3.02738 D27 -0.91667 0.00011 0.00026 -0.01232 -0.01206 -0.92874 D28 3.10785 -0.00002 0.00054 -0.01438 -0.01384 3.09401 D29 -0.97055 -0.00015 0.00094 -0.01790 -0.01697 -0.98752 D30 1.12595 0.00001 0.00049 -0.01532 -0.01483 1.11113 D31 0.91647 -0.00014 0.00001 -0.00475 -0.00474 0.91173 D32 -1.18392 -0.00017 0.00000 -0.00505 -0.00506 -1.18898 D33 3.02292 -0.00015 -0.00001 -0.00471 -0.00473 3.01820 D34 3.12612 -0.00006 0.00035 -0.00671 -0.00636 3.11976 D35 1.02574 -0.00008 0.00033 -0.00701 -0.00668 1.01906 D36 -1.05060 -0.00006 0.00032 -0.00667 -0.00635 -1.05695 D37 -1.13850 0.00017 0.00060 -0.00552 -0.00493 -1.14343 D38 3.04430 0.00014 0.00059 -0.00583 -0.00525 3.03905 D39 0.96796 0.00016 0.00058 -0.00549 -0.00491 0.96304 D40 2.86679 0.00002 -0.00024 0.00103 0.00078 2.86757 D41 0.81971 -0.00003 -0.00027 0.00038 0.00011 0.81982 D42 -1.25218 -0.00001 -0.00055 0.00155 0.00100 -1.25119 D43 -2.15354 0.00062 -0.00362 0.15891 0.15529 -1.99824 Item Value Threshold Converged? Maximum Force 0.002049 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.137174 0.001800 NO RMS Displacement 0.027625 0.001200 NO Predicted change in Energy=-8.130957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.415471 -1.833845 -1.343215 2 6 0 -2.593125 -0.923193 -0.771769 3 1 0 -2.772416 -0.108276 -1.470726 4 1 0 -3.484068 -1.062949 -0.162762 5 6 0 -1.395001 -0.622570 0.110491 6 1 0 -1.248750 -1.449852 0.809058 7 6 0 -0.122252 -0.401186 -0.699851 8 1 0 -0.292391 0.402116 -1.417001 9 1 0 0.079648 -1.307977 -1.273472 10 6 0 1.091846 -0.064757 0.146142 11 1 0 0.939432 0.863799 0.695442 12 6 0 1.544585 -1.160809 1.085187 13 1 0 1.678336 -2.099642 0.547213 14 1 0 0.805328 -1.308647 1.870822 15 1 0 2.485246 -0.883143 1.555696 16 8 0 -1.655741 0.444916 1.017117 17 8 0 -1.925753 1.625692 0.260268 18 1 0 -1.176632 2.176905 0.501786 19 8 0 2.153757 0.217282 -0.816935 20 8 0 3.159564 0.831606 -0.274138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089678 0.000000 3 H 1.766707 1.088474 0.000000 4 H 1.769081 1.088210 1.768791 0.000000 5 C 2.149838 1.517978 2.159170 2.152394 0.000000 6 H 2.478097 2.140964 3.052670 2.467949 1.092603 7 C 2.779440 2.526436 2.775503 3.468171 1.524978 8 H 3.084224 2.732425 2.532570 3.729120 2.144519 9 H 2.550887 2.746540 3.100397 3.740828 2.135352 10 C 4.201087 3.893390 4.189114 4.693698 2.548889 11 H 4.763274 4.221967 4.406249 4.900636 2.828611 12 C 4.693843 4.541519 5.126111 5.182115 3.143391 13 H 4.517037 4.622676 5.277008 5.313117 3.437713 14 H 4.580328 4.322192 5.040544 4.753393 2.900158 15 H 5.772742 5.586461 6.115771 6.214350 4.148835 16 O 3.367656 2.439369 2.782508 2.647367 1.424599 17 O 3.844395 2.829717 2.592263 3.136255 2.314911 18 H 4.585287 3.638543 3.414584 4.032684 2.835111 19 O 5.036064 4.882173 4.980021 5.818248 3.762866 20 O 6.271249 6.034930 6.124017 6.909384 4.796523 6 7 8 9 10 6 H 0.000000 7 C 2.155343 0.000000 8 H 3.049549 1.090205 0.000000 9 H 2.474207 1.091822 1.755971 0.000000 10 C 2.799346 1.517538 2.139509 2.141365 0.000000 11 H 3.186540 2.161990 2.488564 3.054908 1.089576 12 C 2.821794 2.557681 3.475365 2.780462 1.512650 13 H 3.009755 2.771649 3.741751 2.549006 2.155363 14 H 2.316575 2.879626 3.865421 3.226948 2.145665 15 H 3.849852 3.481209 4.266625 3.737857 2.144333 16 O 1.949122 2.452642 2.790248 3.366156 2.927046 17 O 3.196635 2.877964 2.641636 3.870453 3.460715 18 H 3.640465 3.033512 2.759257 4.107820 3.208975 19 O 4.123135 2.361446 2.525447 2.614722 1.461067 20 O 5.080512 3.531475 3.661501 3.881026 2.292500 11 12 13 14 15 11 H 0.000000 12 C 2.148755 0.000000 13 H 3.057766 1.090281 0.000000 14 H 2.473666 1.088844 1.771936 0.000000 15 H 2.486238 1.087805 1.774264 1.761387 0.000000 16 O 2.648370 3.581211 4.220385 3.140167 4.381960 17 O 2.996522 4.526404 5.191330 4.320073 5.237299 18 H 2.497895 4.345770 5.142155 4.236920 4.887123 19 O 2.044468 2.426580 2.730396 3.372056 2.636323 20 O 2.422830 2.902694 3.385390 3.837182 2.596798 16 17 18 19 20 16 O 0.000000 17 O 1.428272 0.000000 18 H 1.869465 0.960910 0.000000 19 O 4.234128 4.448189 4.082969 0.000000 20 O 5.000403 5.174612 4.605918 1.297563 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 -2.430270 -1.850317 -1.284244 2 6 0 -2.596535 -0.907503 -0.763806 3 1 0 -2.753899 -0.127829 -1.506855 4 1 0 -3.495777 -0.998599 -0.157781 5 6 0 -1.401649 -0.581990 0.114001 6 1 0 -1.277542 -1.373436 0.856962 7 6 0 -0.117219 -0.426981 -0.693320 8 1 0 -0.265473 0.339964 -1.453822 9 1 0 0.073379 -1.366493 -1.215877 10 6 0 1.094653 -0.067935 0.146544 11 1 0 0.954170 0.891122 0.644189 12 6 0 1.517866 -1.120451 1.147149 13 1 0 1.639390 -2.088831 0.661160 14 1 0 0.768415 -1.212950 1.931590 15 1 0 2.458910 -0.835129 1.612280 16 8 0 -1.651321 0.536738 0.959929 17 8 0 -1.892041 1.680247 0.138710 18 1 0 -1.135202 2.229951 0.358640 19 8 0 2.170896 0.143304 -0.818752 20 8 0 3.182615 0.767425 -0.298593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7663067 0.8481940 0.7950718 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 496.4621761196 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 = 496.4497100828 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000908 0.000472 0.001100 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) = -497.865126088 A.U. after 15 cycles NFock= 15 Conv=0.65D-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 0.000016173 -0.000207212 -0.000116289 2 6 0.000245957 0.000005243 -0.000217647 3 1 -0.000015580 0.000123870 -0.000006519 4 1 -0.000119189 -0.000024568 0.000178840 5 6 -0.000073905 -0.001077542 -0.000090774 6 1 0.000099087 -0.000147457 0.000049723 7 6 -0.000013066 -0.000071741 0.000097600 8 1 -0.000005322 0.000134406 -0.000307415 9 1 0.000075802 -0.000088068 -0.000194571 10 6 -0.000030036 0.000028479 0.000425197 11 1 0.000164164 0.000212994 0.000424586 12 6 -0.000108704 -0.000007958 0.000029476 13 1 0.000029846 -0.000163286 -0.000095960 14 1 -0.000188398 0.000072082 0.000103058 15 1 0.000220640 0.000104496 -0.000019635 16 8 -0.000083089 0.000668706 -0.000208308 17 8 -0.000542916 -0.000435508 0.000297991 18 1 0.000598597 0.001094951 0.000133452 19 8 -0.001303343 -0.000976586 -0.001474165 20 8 0.001033283 0.000754698 0.000991363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474165 RMS 0.000452805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572691 RMS 0.000336321 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= -5.87D-05 DEPred=-8.13D-05 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4853D-01 4.9487D-01 Trust test= 7.21D-01 RLast= 1.65D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00307 0.00359 0.00398 0.00456 0.00531 Eigenvalues --- 0.00624 0.01192 0.03396 0.03842 0.03968 Eigenvalues --- 0.04613 0.04811 0.05033 0.05626 0.05663 Eigenvalues --- 0.05706 0.05785 0.07596 0.07893 0.08488 Eigenvalues --- 0.12332 0.14352 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16031 0.16093 0.17093 0.17565 Eigenvalues --- 0.19284 0.20394 0.22177 0.25040 0.26756 Eigenvalues --- 0.29204 0.29625 0.29984 0.31586 0.33874 Eigenvalues --- 0.33938 0.34092 0.34121 0.34192 0.34221 Eigenvalues --- 0.34297 0.34347 0.34415 0.34672 0.34941 Eigenvalues --- 0.36391 0.45096 0.53026 0.61094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.80854782D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75974 0.24026 Iteration 1 RMS(Cart)= 0.00960150 RMS(Int)= 0.00012728 Iteration 2 RMS(Cart)= 0.00012348 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00024 -0.00033 0.00100 0.00067 2.05986 R2 2.05692 0.00010 -0.00041 0.00083 0.00043 2.05734 R3 2.05642 0.00020 -0.00028 0.00083 0.00055 2.05697 R4 2.86856 0.00001 -0.00071 0.00097 0.00025 2.86882 R5 2.06472 0.00016 -0.00023 0.00068 0.00046 2.06518 R6 2.88179 -0.00009 -0.00078 0.00067 -0.00011 2.88168 R7 2.69210 0.00114 0.00032 0.00137 0.00169 2.69379 R8 2.06019 0.00030 -0.00053 0.00146 0.00093 2.06111 R9 2.06325 0.00019 -0.00029 0.00086 0.00056 2.06381 R10 2.86773 0.00007 -0.00059 0.00078 0.00019 2.86792 R11 2.05900 0.00037 -0.00053 0.00156 0.00103 2.06003 R12 2.85849 -0.00001 -0.00089 0.00117 0.00028 2.85878 R13 2.76102 0.00008 0.00042 -0.00036 0.00007 2.76108 R14 2.06033 0.00019 -0.00037 0.00096 0.00059 2.06092 R15 2.05762 0.00019 -0.00024 0.00080 0.00055 2.05817 R16 2.05565 0.00021 -0.00029 0.00088 0.00059 2.05624 R17 2.69904 0.00030 0.00202 -0.00214 -0.00013 2.69892 R18 1.81586 0.00113 -0.00061 0.00247 0.00186 1.81772 R19 2.45204 0.00157 0.00025 0.00164 0.00189 2.45393 A1 1.89207 0.00004 0.00013 0.00029 0.00042 1.89250 A2 1.89614 0.00002 0.00014 -0.00008 0.00005 1.89620 A3 1.91944 0.00006 -0.00023 0.00071 0.00049 1.91992 A4 1.89723 0.00006 0.00020 -0.00026 -0.00005 1.89717 A5 1.93367 -0.00005 -0.00026 0.00020 -0.00006 1.93361 A6 1.92450 -0.00012 0.00002 -0.00087 -0.00084 1.92366 A7 1.90424 0.00002 -0.00059 0.00138 0.00079 1.90503 A8 1.95914 -0.00007 0.00042 -0.00113 -0.00071 1.95843 A9 1.95392 0.00013 0.00028 0.00017 0.00045 1.95437 A10 1.91553 -0.00003 -0.00026 0.00005 -0.00021 1.91532 A11 1.75684 0.00003 -0.00005 0.00067 0.00061 1.75745 A12 1.96292 -0.00007 0.00009 -0.00084 -0.00075 1.96217 A13 1.90315 0.00011 -0.00056 0.00194 0.00138 1.90453 A14 1.88908 0.00009 0.00034 -0.00048 -0.00014 1.88894 A15 1.98632 -0.00020 -0.00035 -0.00038 -0.00072 1.98560 A16 1.87048 -0.00010 0.00049 -0.00139 -0.00090 1.86958 A17 1.90521 0.00011 -0.00021 0.00117 0.00096 1.90618 A18 1.90611 0.00000 0.00034 -0.00095 -0.00061 1.90550 A19 1.93699 0.00029 -0.00014 0.00265 0.00251 1.93950 A20 2.00964 0.00004 0.00011 -0.00042 -0.00030 2.00934 A21 1.83051 -0.00035 0.00024 -0.00253 -0.00229 1.82822 A22 1.92454 -0.00025 0.00056 -0.00174 -0.00118 1.92336 A23 1.84364 0.00007 -0.00026 0.00122 0.00096 1.84460 A24 1.90873 0.00021 -0.00060 0.00095 0.00035 1.90908 A25 1.93301 0.00005 -0.00022 0.00059 0.00036 1.93337 A26 1.92101 -0.00014 0.00001 -0.00067 -0.00066 1.92035 A27 1.92024 -0.00013 -0.00014 -0.00051 -0.00065 1.91959 A28 1.89906 0.00007 0.00005 0.00037 0.00042 1.89948 A29 1.90407 0.00003 0.00018 -0.00022 -0.00004 1.90403 A30 1.88564 0.00013 0.00013 0.00046 0.00058 1.88623 A31 1.89320 0.00157 0.00043 0.00257 0.00300 1.89620 A32 1.76569 0.00093 -0.00122 0.00474 0.00352 1.76922 A33 1.95955 -0.00093 -0.00059 -0.00251 -0.00310 1.95645 D1 -1.06392 0.00008 0.00129 -0.00316 -0.00187 -1.06579 D2 1.06327 0.00000 0.00083 -0.00289 -0.00206 1.06121 D3 -2.99299 -0.00004 0.00153 -0.00482 -0.00329 -2.99628 D4 3.12786 0.00002 0.00144 -0.00412 -0.00268 3.12518 D5 -1.02813 -0.00006 0.00098 -0.00384 -0.00287 -1.03100 D6 1.19880 -0.00010 0.00168 -0.00578 -0.00410 1.19470 D7 1.02673 0.00007 0.00133 -0.00336 -0.00203 1.02470 D8 -3.12927 -0.00001 0.00088 -0.00309 -0.00221 -3.13148 D9 -0.90234 -0.00005 0.00158 -0.00502 -0.00344 -0.90578 D10 0.98579 0.00003 0.00214 0.00233 0.00447 0.99026 D11 -1.04345 0.00004 0.00167 0.00320 0.00487 -1.03858 D12 3.11731 0.00011 0.00122 0.00502 0.00623 3.12355 D13 3.10653 -0.00001 0.00149 0.00336 0.00485 3.11138 D14 1.07729 0.00000 0.00102 0.00424 0.00526 1.08255 D15 -1.04513 0.00006 0.00057 0.00605 0.00662 -1.03851 D16 -1.23635 -0.00003 0.00132 0.00374 0.00506 -1.23128 D17 3.01760 -0.00002 0.00086 0.00461 0.00547 3.02307 D18 0.89518 0.00005 0.00040 0.00643 0.00683 0.90201 D19 -1.08350 0.00011 -0.00076 0.00492 0.00416 -1.07933 D20 -3.10427 0.00001 -0.00016 0.00290 0.00274 -3.10153 D21 1.14141 0.00006 0.00013 0.00283 0.00296 1.14436 D22 -1.07624 -0.00001 0.00378 -0.00917 -0.00540 -1.08163 D23 1.12542 -0.00008 0.00453 -0.00963 -0.00510 1.12032 D24 -3.05912 -0.00004 0.00401 -0.01045 -0.00644 -3.06555 D25 1.05414 0.00006 0.00266 -0.00606 -0.00339 1.05075 D26 -3.02738 0.00000 0.00341 -0.00651 -0.00310 -3.03048 D27 -0.92874 0.00004 0.00290 -0.00734 -0.00444 -0.93317 D28 3.09401 0.00000 0.00333 -0.00761 -0.00428 3.08972 D29 -0.98752 -0.00006 0.00408 -0.00806 -0.00399 -0.99150 D30 1.11113 -0.00002 0.00356 -0.00889 -0.00532 1.10580 D31 0.91173 -0.00017 0.00114 -0.00602 -0.00488 0.90685 D32 -1.18898 -0.00019 0.00122 -0.00642 -0.00521 -1.19419 D33 3.01820 -0.00018 0.00114 -0.00625 -0.00512 3.01308 D34 3.11976 0.00004 0.00153 -0.00423 -0.00270 3.11706 D35 1.01906 0.00002 0.00160 -0.00463 -0.00303 1.01603 D36 -1.05695 0.00003 0.00153 -0.00446 -0.00294 -1.05989 D37 -1.14343 0.00010 0.00118 -0.00319 -0.00201 -1.14544 D38 3.03905 0.00008 0.00126 -0.00360 -0.00234 3.03671 D39 0.96304 0.00009 0.00118 -0.00343 -0.00225 0.96080 D40 2.86757 0.00007 -0.00019 -0.00006 -0.00025 2.86732 D41 0.81982 -0.00013 -0.00003 -0.00245 -0.00247 0.81735 D42 -1.25119 0.00002 -0.00024 -0.00156 -0.00179 -1.25298 D43 -1.99824 -0.00036 -0.03731 0.00028 -0.03703 -2.03528 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.051984 0.001800 NO RMS Displacement 0.009627 0.001200 NO Predicted change in Energy=-2.059707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.408979 -1.837291 -1.343455 2 6 0 -2.589529 -0.926742 -0.772076 3 1 0 -2.772418 -0.112323 -1.471034 4 1 0 -3.479588 -1.069514 -0.161953 5 6 0 -1.392318 -0.621156 0.109949 6 1 0 -1.243359 -1.446405 0.810724 7 6 0 -0.120495 -0.398506 -0.701390 8 1 0 -0.290136 0.405995 -1.418058 9 1 0 0.080591 -1.304631 -1.276914 10 6 0 1.094459 -0.065574 0.144938 11 1 0 0.947664 0.864464 0.694339 12 6 0 1.542442 -1.162653 1.085306 13 1 0 1.668317 -2.104068 0.549316 14 1 0 0.804039 -1.302885 1.873542 15 1 0 2.486748 -0.889794 1.552033 16 8 0 -1.655045 0.449318 1.013880 17 8 0 -1.932675 1.628263 0.257058 18 1 0 -1.204141 2.198512 0.520302 19 8 0 2.156271 0.209200 -0.820397 20 8 0 3.164293 0.821259 -0.276760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090033 0.000000 3 H 1.767449 1.088700 0.000000 4 H 1.769641 1.088503 1.769180 0.000000 5 C 2.150574 1.518112 2.159419 2.152127 0.000000 6 H 2.480313 2.141840 3.053557 2.467563 1.092845 7 C 2.778401 2.525898 2.776139 3.467672 1.524920 8 H 3.086648 2.735085 2.536372 3.731961 2.145845 9 H 2.546785 2.743575 3.098215 3.738086 2.135413 10 C 4.198616 3.892852 4.191215 4.692972 2.548324 11 H 4.766459 4.227354 4.413837 4.906533 2.832683 12 C 4.686977 4.536377 5.124069 5.175434 3.139644 13 H 4.503121 4.611011 5.269628 5.298785 3.429222 14 H 4.578007 4.319385 5.039312 4.748385 2.898103 15 H 5.766260 5.583139 6.115735 6.210250 4.147159 16 O 3.369574 2.440582 2.781863 2.649225 1.425493 17 O 3.846891 2.831718 2.592510 3.137915 2.318083 18 H 4.605750 3.654690 3.429996 4.040189 2.855579 19 O 5.030231 4.880094 4.981834 5.816490 3.761319 20 O 6.266346 6.033847 6.127185 6.908643 4.795082 6 7 8 9 10 6 H 0.000000 7 C 2.155320 0.000000 8 H 3.050818 1.090694 0.000000 9 H 2.476121 1.092120 1.756019 0.000000 10 C 2.795596 1.517639 2.140663 2.141228 0.000000 11 H 3.186571 2.164282 2.490896 3.056571 1.090119 12 C 2.813645 2.557648 3.476469 2.781592 1.512800 13 H 2.996449 2.770028 3.742528 2.548547 2.155991 14 H 2.311281 2.881482 3.866798 3.232453 2.145543 15 H 3.843572 3.480947 4.267505 3.736927 2.144230 16 O 1.950519 2.452713 2.789118 3.366973 2.929154 17 O 3.199263 2.882779 2.645352 3.874039 3.470619 18 H 3.656679 3.067788 2.793880 4.141562 3.248160 19 O 4.118138 2.359477 2.526031 2.609317 1.461101 20 O 5.074673 3.529585 3.661705 3.876717 2.290963 11 12 13 14 15 11 H 0.000000 12 C 2.148446 0.000000 13 H 3.058195 1.090593 0.000000 14 H 2.471548 1.089137 1.772694 0.000000 15 H 2.486331 1.088117 1.774749 1.762249 0.000000 16 O 2.654909 3.581547 4.216673 3.139479 4.386032 17 O 3.011803 4.533393 5.194502 4.323686 5.248702 18 H 2.537762 4.377257 5.173399 4.257209 4.921866 19 O 2.045612 2.427029 2.732292 3.372275 2.635418 20 O 2.420402 2.901987 3.387903 3.834916 2.594466 16 17 18 19 20 16 O 0.000000 17 O 1.428205 0.000000 18 H 1.872596 0.961896 0.000000 19 O 4.236550 4.460284 4.128826 0.000000 20 O 5.003010 5.187996 4.649231 1.298563 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 -2.418479 -1.864338 -1.277176 2 6 0 -2.590639 -0.920161 -0.760398 3 1 0 -2.753515 -0.144141 -1.506409 4 1 0 -3.489084 -1.014598 -0.153176 5 6 0 -1.397969 -0.582972 0.116247 6 1 0 -1.269205 -1.369189 0.864306 7 6 0 -0.114496 -0.425984 -0.692104 8 1 0 -0.264099 0.338929 -1.455086 9 1 0 0.078309 -1.366290 -1.213041 10 6 0 1.096712 -0.063794 0.147552 11 1 0 0.958832 0.898082 0.641662 12 6 0 1.517712 -1.112248 1.153567 13 1 0 1.634358 -2.084404 0.673255 14 1 0 0.769096 -1.196305 1.940159 15 1 0 2.461302 -0.827538 1.614628 16 8 0 -1.653224 0.540999 0.955033 17 8 0 -1.904516 1.679050 0.129526 18 1 0 -1.169898 2.252314 0.368166 19 8 0 2.172618 0.139633 -0.819847 20 8 0 3.184431 0.766371 -0.300520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7639495 0.8472199 0.7940655 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 496.2524206916 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 = 496.2399852731 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002563 0.000319 -0.000940 Ang= 0.31 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) = -497.865145397 A.U. after 15 cycles NFock= 15 Conv=0.34D-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 0.000008767 0.000014830 0.000029475 2 6 0.000000779 -0.000010829 0.000018599 3 1 0.000036911 -0.000006131 0.000063072 4 1 -0.000042788 -0.000008466 0.000001526 5 6 0.000033209 -0.000247940 -0.000548280 6 1 -0.000043809 0.000125882 0.000001854 7 6 -0.000142640 -0.000018894 0.000155538 8 1 -0.000032546 -0.000018319 0.000059364 9 1 0.000087847 0.000009198 -0.000042894 10 6 -0.000167883 0.000029942 0.000104894 11 1 0.000031507 -0.000055034 -0.000034938 12 6 -0.000015285 -0.000079998 -0.000001024 13 1 -0.000002866 -0.000007856 0.000024286 14 1 0.000008245 0.000054408 0.000000634 15 1 0.000018313 0.000028068 -0.000046428 16 8 0.000098211 0.000231036 0.000351234 17 8 -0.000156393 0.000016973 -0.000200849 18 1 0.000103158 -0.000122836 0.000098909 19 8 -0.000516345 -0.000342874 -0.000342055 20 8 0.000693609 0.000408839 0.000307081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693609 RMS 0.000184344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859337 RMS 0.000111537 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.93D-05 DEPred=-2.06D-05 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3916D-01 Trust test= 9.37D-01 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00311 0.00342 0.00398 0.00453 0.00533 Eigenvalues --- 0.00623 0.01209 0.03492 0.03841 0.03961 Eigenvalues --- 0.04677 0.04806 0.05077 0.05624 0.05660 Eigenvalues --- 0.05709 0.05789 0.07583 0.07839 0.08468 Eigenvalues --- 0.12341 0.15711 0.15996 0.16000 0.16000 Eigenvalues --- 0.16034 0.16068 0.16624 0.16954 0.17599 Eigenvalues --- 0.19238 0.20516 0.22276 0.26406 0.27961 Eigenvalues --- 0.29114 0.29719 0.29989 0.31988 0.33873 Eigenvalues --- 0.33941 0.34095 0.34118 0.34189 0.34219 Eigenvalues --- 0.34254 0.34334 0.34407 0.35017 0.35267 Eigenvalues --- 0.37109 0.44648 0.51931 0.58562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.99220769D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96496 0.04772 -0.01268 Iteration 1 RMS(Cart)= 0.00397272 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05986 -0.00003 -0.00001 0.00005 0.00004 2.05990 R2 2.05734 -0.00005 0.00001 -0.00008 -0.00007 2.05727 R3 2.05697 0.00004 0.00000 0.00021 0.00020 2.05717 R4 2.86882 -0.00007 0.00003 -0.00017 -0.00014 2.86867 R5 2.06518 -0.00010 0.00000 -0.00019 -0.00020 2.06498 R6 2.88168 -0.00012 0.00005 -0.00040 -0.00036 2.88132 R7 2.69379 0.00024 -0.00008 0.00101 0.00094 2.69473 R8 2.06111 -0.00005 0.00000 0.00002 0.00002 2.06113 R9 2.06381 0.00003 0.00000 0.00018 0.00018 2.06399 R10 2.86792 0.00005 0.00002 0.00024 0.00026 2.86819 R11 2.06003 -0.00007 -0.00001 -0.00001 -0.00002 2.06001 R12 2.85878 -0.00001 0.00004 0.00001 0.00004 2.85882 R13 2.76108 0.00017 -0.00002 0.00051 0.00048 2.76156 R14 2.06092 -0.00001 0.00000 0.00009 0.00009 2.06101 R15 2.05817 -0.00001 -0.00001 0.00006 0.00006 2.05823 R16 2.05624 0.00000 -0.00001 0.00012 0.00011 2.05635 R17 2.69892 -0.00002 -0.00010 0.00007 -0.00004 2.69888 R18 1.81772 0.00003 -0.00003 0.00041 0.00037 1.81809 R19 2.45393 0.00086 -0.00008 0.00172 0.00164 2.45557 A1 1.89250 0.00004 -0.00002 0.00032 0.00029 1.89279 A2 1.89620 -0.00001 -0.00001 0.00004 0.00003 1.89623 A3 1.91992 -0.00002 -0.00001 -0.00001 -0.00001 1.91991 A4 1.89717 0.00001 -0.00001 0.00001 0.00000 1.89718 A5 1.93361 -0.00007 0.00002 -0.00050 -0.00048 1.93313 A6 1.92366 0.00005 0.00003 0.00015 0.00018 1.92384 A7 1.90503 -0.00004 0.00000 0.00020 0.00020 1.90523 A8 1.95843 0.00011 0.00000 0.00065 0.00066 1.95908 A9 1.95437 0.00005 -0.00003 0.00038 0.00035 1.95472 A10 1.91532 0.00002 0.00002 0.00027 0.00029 1.91561 A11 1.75745 -0.00002 -0.00002 -0.00071 -0.00073 1.75672 A12 1.96217 -0.00014 0.00002 -0.00089 -0.00087 1.96130 A13 1.90453 -0.00007 -0.00002 -0.00052 -0.00053 1.90400 A14 1.88894 0.00005 -0.00001 0.00088 0.00087 1.88981 A15 1.98560 0.00009 0.00004 0.00032 0.00036 1.98596 A16 1.86958 0.00001 0.00001 -0.00022 -0.00021 1.86937 A17 1.90618 -0.00002 -0.00002 -0.00025 -0.00027 1.90591 A18 1.90550 -0.00007 0.00000 -0.00024 -0.00024 1.90526 A19 1.93950 0.00000 -0.00008 0.00070 0.00062 1.94013 A20 2.00934 0.00004 0.00000 0.00026 0.00027 2.00961 A21 1.82822 0.00001 0.00007 -0.00030 -0.00023 1.82799 A22 1.92336 -0.00002 0.00001 -0.00039 -0.00038 1.92297 A23 1.84460 -0.00001 -0.00002 -0.00019 -0.00021 1.84438 A24 1.90908 -0.00003 0.00002 -0.00013 -0.00011 1.90897 A25 1.93337 0.00006 0.00000 0.00046 0.00046 1.93383 A26 1.92035 -0.00004 0.00002 -0.00034 -0.00032 1.92003 A27 1.91959 -0.00008 0.00003 -0.00066 -0.00063 1.91896 A28 1.89948 0.00001 -0.00002 0.00034 0.00033 1.89980 A29 1.90403 0.00001 -0.00001 0.00000 0.00000 1.90403 A30 1.88623 0.00004 -0.00003 0.00020 0.00017 1.88640 A31 1.89620 -0.00022 -0.00013 0.00008 -0.00004 1.89616 A32 1.76922 -0.00034 -0.00006 -0.00111 -0.00117 1.76804 A33 1.95645 0.00015 0.00014 0.00003 0.00017 1.95662 D1 -1.06579 -0.00004 0.00000 -0.00134 -0.00135 -1.06714 D2 1.06121 0.00004 0.00003 -0.00044 -0.00041 1.06080 D3 -2.99628 -0.00002 0.00003 -0.00080 -0.00076 -2.99704 D4 3.12518 -0.00003 0.00002 -0.00142 -0.00140 3.12378 D5 -1.03100 0.00004 0.00005 -0.00051 -0.00046 -1.03146 D6 1.19470 -0.00002 0.00005 -0.00087 -0.00081 1.19389 D7 1.02470 -0.00003 0.00000 -0.00121 -0.00121 1.02349 D8 -3.13148 0.00005 0.00003 -0.00030 -0.00027 -3.13175 D9 -0.90578 -0.00001 0.00004 -0.00066 -0.00062 -0.90640 D10 0.99026 0.00000 -0.00027 -0.00280 -0.00307 0.98719 D11 -1.03858 -0.00001 -0.00026 -0.00274 -0.00300 -1.04158 D12 3.12355 -0.00002 -0.00028 -0.00328 -0.00356 3.11999 D13 3.11138 0.00004 -0.00025 -0.00192 -0.00217 3.10921 D14 1.08255 0.00003 -0.00024 -0.00187 -0.00210 1.08044 D15 -1.03851 0.00002 -0.00026 -0.00240 -0.00267 -1.04118 D16 -1.23128 -0.00005 -0.00025 -0.00312 -0.00336 -1.23465 D17 3.02307 -0.00005 -0.00024 -0.00306 -0.00330 3.01977 D18 0.90201 -0.00006 -0.00026 -0.00360 -0.00386 0.89815 D19 -1.07933 -0.00006 -0.00011 -0.00141 -0.00151 -1.08085 D20 -3.10153 -0.00003 -0.00009 -0.00140 -0.00149 -3.10301 D21 1.14436 0.00002 -0.00011 -0.00094 -0.00105 1.14331 D22 -1.08163 0.00003 -0.00001 -0.00217 -0.00218 -1.08381 D23 1.12032 0.00004 -0.00006 -0.00189 -0.00195 1.11838 D24 -3.06555 0.00003 0.00001 -0.00210 -0.00209 -3.06764 D25 1.05075 -0.00002 -0.00002 -0.00280 -0.00282 1.04793 D26 -3.03048 -0.00001 -0.00007 -0.00252 -0.00259 -3.03306 D27 -0.93317 -0.00001 0.00000 -0.00273 -0.00273 -0.93590 D28 3.08972 -0.00005 -0.00003 -0.00334 -0.00336 3.08636 D29 -0.99150 -0.00004 -0.00008 -0.00306 -0.00313 -0.99463 D30 1.10580 -0.00004 0.00000 -0.00327 -0.00327 1.10253 D31 0.90685 -0.00001 0.00011 -0.00432 -0.00421 0.90263 D32 -1.19419 -0.00004 0.00012 -0.00483 -0.00471 -1.19890 D33 3.01308 -0.00001 0.00012 -0.00445 -0.00433 3.00874 D34 3.11706 0.00001 0.00001 -0.00349 -0.00347 3.11359 D35 1.01603 -0.00002 0.00002 -0.00399 -0.00397 1.01206 D36 -1.05989 0.00001 0.00002 -0.00362 -0.00359 -1.06348 D37 -1.14544 -0.00002 0.00001 -0.00402 -0.00401 -1.14945 D38 3.03671 -0.00005 0.00002 -0.00452 -0.00451 3.03221 D39 0.96080 -0.00003 0.00002 -0.00415 -0.00413 0.95666 D40 2.86732 -0.00001 0.00002 -0.00062 -0.00060 2.86672 D41 0.81735 -0.00002 0.00009 -0.00119 -0.00110 0.81625 D42 -1.25298 0.00002 0.00008 -0.00055 -0.00048 -1.25346 D43 -2.03528 0.00004 0.00327 0.00015 0.00341 -2.03187 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.014991 0.001800 NO RMS Displacement 0.003973 0.001200 NO Predicted change in Energy=-2.345927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.410825 -1.835439 -1.347674 2 6 0 -2.590635 -0.926357 -0.773689 3 1 0 -2.773255 -0.109705 -1.470044 4 1 0 -3.480576 -1.070327 -0.163484 5 6 0 -1.392779 -0.623693 0.108338 6 1 0 -1.244384 -1.450104 0.807699 7 6 0 -0.120920 -0.399798 -0.702246 8 1 0 -0.291551 0.404586 -1.418825 9 1 0 0.082134 -1.305377 -1.278119 10 6 0 1.093528 -0.064889 0.144279 11 1 0 0.946928 0.866306 0.691750 12 6 0 1.541373 -1.159730 1.087355 13 1 0 1.663924 -2.103547 0.554737 14 1 0 0.804645 -1.294952 1.878070 15 1 0 2.487565 -0.886846 1.550366 16 8 0 -1.653760 0.445411 1.015173 17 8 0 -1.928643 1.626780 0.261170 18 1 0 -1.196734 2.193028 0.524415 19 8 0 2.155958 0.207857 -0.821336 20 8 0 3.164148 0.822265 -0.278581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090055 0.000000 3 H 1.767622 1.088661 0.000000 4 H 1.769765 1.088610 1.769237 0.000000 5 C 2.150515 1.518037 2.158979 2.152270 0.000000 6 H 2.480866 2.141843 3.053233 2.467384 1.092741 7 C 2.778724 2.526235 2.776428 3.468020 1.524730 8 H 3.084492 2.733752 2.534951 3.731104 2.145294 9 H 2.549636 2.746234 3.101566 3.740396 2.135960 10 C 4.200149 3.893309 4.190473 4.693405 2.548583 11 H 4.767932 4.227943 4.411997 4.907623 2.834553 12 C 4.691035 4.537779 5.124340 5.176153 3.139276 13 H 4.504956 4.609964 5.269128 5.296156 3.425300 14 H 4.586588 4.323843 5.041433 4.752001 2.900209 15 H 5.769982 5.584883 6.115804 6.212058 4.147984 16 O 3.370232 2.441211 2.781677 2.650274 1.425988 17 O 3.848095 2.833316 2.593425 3.140576 2.318434 18 H 4.605136 3.654942 3.430142 4.042107 2.854027 19 O 5.030666 4.880458 4.981849 5.816962 3.761556 20 O 6.267908 6.034927 6.127064 6.909958 4.796466 6 7 8 9 10 6 H 0.000000 7 C 2.155284 0.000000 8 H 3.050439 1.090704 0.000000 9 H 2.476133 1.092215 1.755964 0.000000 10 C 2.797280 1.517778 2.140595 2.141248 0.000000 11 H 3.190775 2.164842 2.490289 3.056870 1.090110 12 C 2.814776 2.558004 3.476727 2.783174 1.512822 13 H 2.991527 2.769194 3.742935 2.549215 2.156375 14 H 2.316956 2.883747 3.867763 3.237848 2.145353 15 H 3.846591 3.480757 4.267011 3.736522 2.143836 16 O 1.950285 2.452244 2.789557 3.367161 2.926850 17 O 3.199081 2.881501 2.645036 3.874297 3.465389 18 H 3.654440 3.063466 2.791786 4.138052 3.238518 19 O 4.118849 2.359577 2.527053 2.607542 1.461356 20 O 5.077285 3.530524 3.662850 3.876177 2.292013 11 12 13 14 15 11 H 0.000000 12 C 2.148183 0.000000 13 H 3.058249 1.090639 0.000000 14 H 2.469542 1.089166 1.772963 0.000000 15 H 2.486831 1.088176 1.774831 1.762431 0.000000 16 O 2.654304 3.576389 4.209064 3.133243 4.383140 17 O 3.005432 4.526392 5.187298 4.315292 5.242445 18 H 2.526555 4.365217 5.161865 4.243101 4.910424 19 O 2.045664 2.427161 2.734642 3.372133 2.633118 20 O 2.420650 2.903013 3.391971 3.834190 2.593043 16 17 18 19 20 16 O 0.000000 17 O 1.428185 0.000000 18 H 1.871866 0.962094 0.000000 19 O 4.235936 4.457480 4.122196 0.000000 20 O 5.002805 5.184119 4.641238 1.299433 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 -2.422174 -1.863921 -1.275764 2 6 0 -2.592731 -0.919081 -0.759617 3 1 0 -2.754274 -0.143097 -1.505898 4 1 0 -3.491338 -1.011601 -0.152149 5 6 0 -1.399315 -0.583098 0.116345 6 1 0 -1.272185 -1.368089 0.865818 7 6 0 -0.115413 -0.429058 -0.691534 8 1 0 -0.264963 0.333267 -1.457125 9 1 0 0.078461 -1.370891 -1.209508 10 6 0 1.095507 -0.063304 0.147244 11 1 0 0.958805 0.901472 0.635978 12 6 0 1.514955 -1.106321 1.159573 13 1 0 1.627246 -2.082411 0.686146 14 1 0 0.767778 -1.181690 1.948451 15 1 0 2.460669 -0.821287 1.616199 16 8 0 -1.651843 0.542845 0.954154 17 8 0 -1.898901 1.680842 0.127331 18 1 0 -1.160402 2.250069 0.364448 19 8 0 2.172473 0.133514 -0.820727 20 8 0 3.185066 0.763218 -0.304339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7636364 0.8473811 0.7946901 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 496.2662339806 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 = 496.2537905516 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001516 -0.000024 0.000500 Ang= 0.18 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) = -497.865148046 A.U. after 13 cycles NFock= 13 Conv=0.67D-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 0.000008477 0.000038466 0.000025550 2 6 -0.000003172 0.000037923 0.000071481 3 1 0.000006287 -0.000008515 0.000014284 4 1 0.000029956 -0.000000456 -0.000027068 5 6 0.000070207 -0.000115800 -0.000179797 6 1 -0.000003952 0.000026031 0.000010033 7 6 -0.000057463 0.000049403 0.000004512 8 1 0.000003518 -0.000020591 0.000037003 9 1 0.000036570 0.000034671 0.000024445 10 6 -0.000002800 -0.000002138 0.000038971 11 1 0.000003093 -0.000055842 -0.000054973 12 6 -0.000014992 -0.000051062 0.000002121 13 1 -0.000012921 0.000030869 0.000032410 14 1 0.000014580 0.000019885 -0.000016278 15 1 -0.000022047 0.000000415 -0.000021550 16 8 -0.000028652 -0.000004479 0.000133094 17 8 0.000096439 0.000121322 -0.000041914 18 1 -0.000114442 -0.000101035 -0.000040409 19 8 0.000012081 0.000005282 -0.000021539 20 8 -0.000020766 -0.000004349 0.000009625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179797 RMS 0.000051289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158012 RMS 0.000033723 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= -2.65D-06 DEPred=-2.35D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.4853D-01 5.5436D-02 Trust test= 1.13D+00 RLast= 1.85D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00259 0.00327 0.00398 0.00456 0.00530 Eigenvalues --- 0.00622 0.01228 0.03556 0.03861 0.03935 Eigenvalues --- 0.04655 0.04828 0.05079 0.05637 0.05661 Eigenvalues --- 0.05708 0.05779 0.07615 0.07903 0.08418 Eigenvalues --- 0.12218 0.15634 0.15975 0.16000 0.16007 Eigenvalues --- 0.16035 0.16057 0.16425 0.16928 0.18555 Eigenvalues --- 0.19299 0.20318 0.22258 0.26284 0.27920 Eigenvalues --- 0.29104 0.29579 0.30036 0.31857 0.33938 Eigenvalues --- 0.33963 0.34097 0.34123 0.34190 0.34248 Eigenvalues --- 0.34309 0.34339 0.34447 0.35206 0.35614 Eigenvalues --- 0.36173 0.44951 0.54589 0.61248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.22772591D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08774 -0.06406 -0.01222 -0.01146 Iteration 1 RMS(Cart)= 0.00258594 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 -0.00004 0.00004 -0.00013 -0.00010 2.05981 R2 2.05727 -0.00002 0.00002 -0.00007 -0.00005 2.05722 R3 2.05717 -0.00004 0.00004 -0.00009 -0.00005 2.05713 R4 2.86867 -0.00010 0.00003 -0.00036 -0.00033 2.86835 R5 2.06498 -0.00001 0.00000 -0.00007 -0.00006 2.06492 R6 2.88132 -0.00006 0.00000 -0.00025 -0.00025 2.88107 R7 2.69473 0.00005 0.00011 0.00033 0.00044 2.69516 R8 2.06113 -0.00004 0.00005 -0.00013 -0.00008 2.06105 R9 2.06399 -0.00003 0.00004 -0.00009 -0.00005 2.06394 R10 2.86819 -0.00007 0.00006 -0.00017 -0.00012 2.86807 R11 2.06001 -0.00008 0.00005 -0.00023 -0.00019 2.05982 R12 2.85882 -0.00002 0.00005 -0.00004 0.00001 2.85883 R13 2.76156 0.00000 0.00002 0.00007 0.00009 2.76165 R14 2.06101 -0.00004 0.00004 -0.00013 -0.00009 2.06092 R15 2.05823 -0.00003 0.00003 -0.00008 -0.00005 2.05818 R16 2.05635 -0.00003 0.00004 -0.00007 -0.00004 2.05632 R17 2.69888 0.00006 -0.00010 0.00019 0.00009 2.69897 R18 1.81809 -0.00016 0.00011 -0.00027 -0.00016 1.81793 R19 2.45557 -0.00001 0.00018 0.00018 0.00036 2.45593 A1 1.89279 0.00001 0.00003 0.00007 0.00010 1.89289 A2 1.89623 0.00000 0.00000 0.00003 0.00002 1.89625 A3 1.91991 -0.00002 0.00002 -0.00018 -0.00015 1.91975 A4 1.89718 0.00000 -0.00001 0.00005 0.00004 1.89721 A5 1.93313 -0.00001 -0.00003 -0.00011 -0.00014 1.93299 A6 1.92384 0.00001 -0.00001 0.00015 0.00014 1.92398 A7 1.90523 0.00001 0.00006 0.00018 0.00024 1.90548 A8 1.95908 0.00004 0.00002 0.00026 0.00028 1.95937 A9 1.95472 -0.00007 0.00003 -0.00045 -0.00043 1.95429 A10 1.91561 -0.00002 0.00003 0.00008 0.00012 1.91572 A11 1.75672 0.00001 -0.00005 -0.00008 -0.00013 1.75659 A12 1.96130 0.00002 -0.00010 -0.00001 -0.00011 1.96119 A13 1.90400 0.00001 0.00001 0.00016 0.00017 1.90417 A14 1.88981 0.00002 0.00006 0.00018 0.00024 1.89004 A15 1.98596 -0.00001 0.00003 0.00001 0.00004 1.98600 A16 1.86937 0.00000 -0.00006 0.00007 0.00001 1.86937 A17 1.90591 0.00001 0.00001 0.00017 0.00017 1.90608 A18 1.90526 -0.00003 -0.00005 -0.00058 -0.00063 1.90463 A19 1.94013 0.00000 0.00012 -0.00003 0.00009 1.94022 A20 2.00961 -0.00001 0.00001 -0.00001 0.00000 2.00961 A21 1.82799 0.00000 -0.00009 0.00002 -0.00007 1.82792 A22 1.92297 0.00000 -0.00009 -0.00007 -0.00016 1.92281 A23 1.84438 -0.00001 0.00002 -0.00012 -0.00011 1.84428 A24 1.90897 0.00002 0.00003 0.00022 0.00025 1.90922 A25 1.93383 0.00002 0.00006 0.00023 0.00029 1.93412 A26 1.92003 -0.00002 -0.00004 -0.00018 -0.00023 1.91980 A27 1.91896 -0.00002 -0.00006 -0.00021 -0.00028 1.91868 A28 1.89980 0.00000 0.00004 0.00008 0.00012 1.89992 A29 1.90403 0.00000 -0.00001 0.00005 0.00004 1.90407 A30 1.88640 0.00001 0.00002 0.00003 0.00005 1.88645 A31 1.89616 -0.00014 0.00005 -0.00036 -0.00031 1.89584 A32 1.76804 -0.00002 0.00004 -0.00004 0.00000 1.76804 A33 1.95662 -0.00004 -0.00003 -0.00010 -0.00013 1.95649 D1 -1.06714 -0.00002 -0.00022 -0.00114 -0.00137 -1.06851 D2 1.06080 0.00000 -0.00012 -0.00073 -0.00086 1.05994 D3 -2.99704 0.00000 -0.00022 -0.00091 -0.00112 -2.99816 D4 3.12378 -0.00001 -0.00025 -0.00104 -0.00130 3.12249 D5 -1.03146 0.00000 -0.00015 -0.00063 -0.00079 -1.03225 D6 1.19389 0.00001 -0.00025 -0.00081 -0.00106 1.19283 D7 1.02349 -0.00002 -0.00022 -0.00113 -0.00135 1.02215 D8 -3.13175 0.00000 -0.00012 -0.00072 -0.00084 -3.13259 D9 -0.90640 0.00000 -0.00021 -0.00089 -0.00110 -0.90751 D10 0.98719 -0.00002 -0.00027 0.00069 0.00042 0.98761 D11 -1.04158 -0.00004 -0.00023 0.00042 0.00019 -1.04138 D12 3.11999 0.00000 -0.00022 0.00102 0.00080 3.12079 D13 3.10921 0.00001 -0.00015 0.00115 0.00101 3.11022 D14 1.08044 -0.00001 -0.00011 0.00089 0.00078 1.08122 D15 -1.04118 0.00002 -0.00010 0.00149 0.00139 -1.03979 D16 -1.23465 0.00003 -0.00024 0.00110 0.00086 -1.23379 D17 3.01977 0.00000 -0.00020 0.00083 0.00063 3.02040 D18 0.89815 0.00004 -0.00020 0.00143 0.00124 0.89939 D19 -1.08085 0.00000 0.00000 0.00066 0.00066 -1.08018 D20 -3.10301 0.00001 -0.00006 0.00068 0.00063 -3.10239 D21 1.14331 0.00001 -0.00003 0.00064 0.00061 1.14392 D22 -1.08381 -0.00002 -0.00050 -0.00342 -0.00392 -1.08773 D23 1.11838 -0.00002 -0.00051 -0.00355 -0.00406 1.11432 D24 -3.06764 0.00000 -0.00053 -0.00328 -0.00380 -3.07144 D25 1.04793 -0.00001 -0.00045 -0.00309 -0.00354 1.04439 D26 -3.03306 -0.00001 -0.00046 -0.00322 -0.00368 -3.03675 D27 -0.93590 0.00000 -0.00048 -0.00294 -0.00343 -0.93933 D28 3.08636 -0.00001 -0.00056 -0.00324 -0.00379 3.08257 D29 -0.99463 -0.00002 -0.00056 -0.00337 -0.00393 -0.99857 D30 1.10253 0.00000 -0.00058 -0.00309 -0.00368 1.09885 D31 0.90263 0.00000 -0.00054 -0.00183 -0.00237 0.90027 D32 -1.19890 -0.00001 -0.00059 -0.00196 -0.00255 -1.20145 D33 3.00874 0.00000 -0.00056 -0.00175 -0.00231 3.00643 D34 3.11359 -0.00001 -0.00044 -0.00193 -0.00238 3.11122 D35 1.01206 -0.00002 -0.00050 -0.00207 -0.00256 1.00950 D36 -1.06348 -0.00001 -0.00046 -0.00186 -0.00232 -1.06580 D37 -1.14945 -0.00001 -0.00046 -0.00200 -0.00245 -1.15190 D38 3.03221 -0.00001 -0.00051 -0.00213 -0.00264 3.02957 D39 0.95666 0.00000 -0.00047 -0.00192 -0.00239 0.95427 D40 2.86672 0.00000 -0.00005 -0.00073 -0.00078 2.86594 D41 0.81625 0.00000 -0.00015 -0.00065 -0.00081 0.81544 D42 -1.25346 -0.00001 -0.00007 -0.00062 -0.00069 -1.25415 D43 -2.03187 0.00001 0.00120 -0.00010 0.00110 -2.03077 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.010511 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-4.844433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.409301 -1.834486 -1.349317 2 6 0 -2.589942 -0.926761 -0.773548 3 1 0 -2.774075 -0.109002 -1.468164 4 1 0 -3.479225 -1.073057 -0.162984 5 6 0 -1.391849 -0.624239 0.107907 6 1 0 -1.242403 -1.450997 0.806582 7 6 0 -0.120629 -0.398274 -0.702857 8 1 0 -0.291912 0.407128 -1.418073 9 1 0 0.083024 -1.302742 -1.280217 10 6 0 1.094129 -0.064541 0.143576 11 1 0 0.949148 0.867475 0.689885 12 6 0 1.539633 -1.158988 1.088223 13 1 0 1.658362 -2.104374 0.557619 14 1 0 0.803538 -1.289851 1.880227 15 1 0 2.487337 -0.888065 1.549247 16 8 0 -1.653548 0.444000 1.015916 17 8 0 -1.930651 1.625369 0.262636 18 1 0 -1.198804 2.192078 0.524749 19 8 0 2.157245 0.205301 -0.822172 20 8 0 3.166063 0.819493 -0.279882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090003 0.000000 3 H 1.767620 1.088636 0.000000 4 H 1.769717 1.088584 1.769218 0.000000 5 C 2.150211 1.517863 2.158707 2.152198 0.000000 6 H 2.481253 2.141844 3.053104 2.467037 1.092708 7 C 2.778243 2.526222 2.776715 3.467991 1.524598 8 H 3.084298 2.734157 2.535751 3.731643 2.145273 9 H 2.549354 2.746420 3.102153 3.740398 2.136002 10 C 4.199459 3.893189 4.190786 4.693256 2.548455 11 H 4.768450 4.229193 4.412831 4.909535 2.836226 12 C 4.689560 4.535803 5.123052 5.173185 3.136967 13 H 4.500569 4.605091 5.266100 5.289393 3.420063 14 H 4.587910 4.323200 5.040381 4.750134 2.898945 15 H 5.768401 5.583514 6.115077 6.210138 4.146704 16 O 3.370013 2.440902 2.780656 2.650352 1.426219 17 O 3.846830 2.832262 2.591347 3.140181 2.318401 18 H 4.603330 3.653491 3.427557 4.041584 2.853535 19 O 5.029110 4.880544 4.983373 5.817089 3.761550 20 O 6.266736 6.035288 6.128569 6.910518 4.796802 6 7 8 9 10 6 H 0.000000 7 C 2.155229 0.000000 8 H 3.050435 1.090662 0.000000 9 H 2.476584 1.092191 1.755915 0.000000 10 C 2.796645 1.517717 2.140637 2.140715 0.000000 11 H 3.192464 2.164781 2.489104 3.056356 1.090012 12 C 2.811462 2.557953 3.476895 2.784220 1.512827 13 H 2.983844 2.768463 3.743604 2.549891 2.156550 14 H 2.316151 2.884669 3.867626 3.241560 2.145177 15 H 3.844399 3.480425 4.266935 3.736113 2.143626 16 O 1.950352 2.452233 2.789214 3.367345 2.927339 17 O 3.198999 2.881577 2.644685 3.874160 3.466881 18 H 3.654220 3.062580 2.789812 4.136997 3.239623 19 O 4.117496 2.359502 2.528676 2.605070 1.461404 20 O 5.076427 3.530469 3.663757 3.874233 2.292105 11 12 13 14 15 11 H 0.000000 12 C 2.147999 0.000000 13 H 3.058163 1.090592 0.000000 14 H 2.468232 1.089142 1.772981 0.000000 15 H 2.487257 1.088157 1.774805 1.762430 0.000000 16 O 2.657001 3.573682 4.203925 3.128984 4.382438 17 O 3.008353 4.525164 5.184497 4.311716 5.243218 18 H 2.528940 4.364193 5.159842 4.239165 4.911671 19 O 2.045554 2.427414 2.736294 3.372085 2.632116 20 O 2.420220 2.903683 3.394638 3.833657 2.592708 16 17 18 19 20 16 O 0.000000 17 O 1.428233 0.000000 18 H 1.871848 0.962009 0.000000 19 O 4.237651 4.461423 4.126081 0.000000 20 O 5.004871 5.188474 4.645803 1.299625 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 -2.419690 -1.864554 -1.276425 2 6 0 -2.591621 -0.920414 -0.759563 3 1 0 -2.754568 -0.144081 -1.505138 4 1 0 -3.489856 -1.014820 -0.151883 5 6 0 -1.398451 -0.583284 0.115992 6 1 0 -1.270377 -1.367800 0.865754 7 6 0 -0.114837 -0.427718 -0.691803 8 1 0 -0.264914 0.334814 -1.457025 9 1 0 0.080172 -1.369069 -1.210175 10 6 0 1.095896 -0.061856 0.147087 11 1 0 0.960345 0.904151 0.633485 12 6 0 1.512843 -1.103089 1.162290 13 1 0 1.621754 -2.081057 0.692071 14 1 0 0.766026 -1.173365 1.951946 15 1 0 2.459772 -0.819372 1.617170 16 8 0 -1.652420 0.542747 0.953639 17 8 0 -1.901665 1.679824 0.126122 18 1 0 -1.163476 2.249919 0.361768 19 8 0 2.173876 0.131266 -0.820572 20 8 0 3.186687 0.761587 -0.304885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7653847 0.8469075 0.7946143 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 496.2641749464 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 = 496.2517300205 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000561 0.000166 -0.000078 Ang= 0.07 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) = -497.865148608 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.000005194 0.000009106 -0.000003685 2 6 -0.000009379 0.000003741 0.000022309 3 1 -0.000001040 -0.000012352 -0.000003673 4 1 0.000021308 0.000003209 -0.000014037 5 6 0.000017056 -0.000014076 -0.000036611 6 1 -0.000000828 -0.000003000 -0.000002984 7 6 -0.000010789 0.000014786 -0.000010555 8 1 -0.000003651 -0.000008255 0.000014018 9 1 -0.000003875 0.000006993 0.000008595 10 6 0.000018210 0.000006927 0.000027279 11 1 -0.000007377 0.000000164 -0.000020399 12 6 0.000003769 -0.000003099 -0.000011632 13 1 -0.000007564 0.000007512 0.000011849 14 1 0.000017313 0.000003992 -0.000002707 15 1 -0.000011738 -0.000005674 -0.000000598 16 8 0.000012225 -0.000019701 0.000030849 17 8 0.000053537 0.000073220 -0.000009821 18 1 -0.000053963 -0.000045745 -0.000013455 19 8 0.000125005 0.000075049 0.000086016 20 8 -0.000153025 -0.000092799 -0.000070760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153025 RMS 0.000038178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192525 RMS 0.000023248 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= -5.62D-07 DEPred=-4.84D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.43D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00359 0.00401 0.00456 0.00521 Eigenvalues --- 0.00624 0.01278 0.03588 0.03859 0.03982 Eigenvalues --- 0.04643 0.04820 0.05082 0.05635 0.05661 Eigenvalues --- 0.05709 0.05767 0.07622 0.07939 0.08505 Eigenvalues --- 0.12344 0.15786 0.15958 0.16000 0.16016 Eigenvalues --- 0.16049 0.16170 0.16441 0.16932 0.18812 Eigenvalues --- 0.19295 0.20362 0.22245 0.26550 0.27834 Eigenvalues --- 0.29144 0.29686 0.30290 0.31969 0.33938 Eigenvalues --- 0.33969 0.34096 0.34163 0.34189 0.34234 Eigenvalues --- 0.34306 0.34346 0.34513 0.34723 0.35193 Eigenvalues --- 0.36258 0.45110 0.52997 0.69016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.46639015D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13981 -0.09734 -0.05278 0.00324 0.00708 Iteration 1 RMS(Cart)= 0.00216377 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05981 -0.00001 -0.00003 0.00000 -0.00003 2.05978 R2 2.05722 -0.00001 -0.00003 0.00000 -0.00003 2.05720 R3 2.05713 -0.00003 -0.00001 -0.00006 -0.00007 2.05705 R4 2.86835 -0.00001 -0.00008 -0.00002 -0.00010 2.86825 R5 2.06492 0.00000 -0.00003 0.00001 -0.00001 2.06490 R6 2.88107 -0.00004 -0.00007 -0.00014 -0.00021 2.88086 R7 2.69516 0.00001 0.00009 0.00011 0.00020 2.69536 R8 2.06105 -0.00001 -0.00004 -0.00001 -0.00005 2.06101 R9 2.06394 -0.00001 -0.00001 -0.00001 -0.00003 2.06391 R10 2.86807 0.00000 -0.00002 0.00001 -0.00001 2.86806 R11 2.05982 -0.00001 -0.00005 0.00000 -0.00006 2.05977 R12 2.85883 -0.00001 -0.00003 0.00003 0.00001 2.85884 R13 2.76165 -0.00003 0.00004 -0.00011 -0.00006 2.76159 R14 2.06092 -0.00001 -0.00003 -0.00002 -0.00005 2.06087 R15 2.05818 -0.00002 -0.00002 -0.00003 -0.00005 2.05813 R16 2.05632 -0.00001 -0.00001 -0.00001 -0.00003 2.05629 R17 2.69897 0.00003 0.00007 0.00001 0.00008 2.69905 R18 1.81793 -0.00007 -0.00004 -0.00010 -0.00014 1.81779 R19 2.45593 -0.00019 0.00011 -0.00026 -0.00015 2.45578 A1 1.89289 -0.00001 0.00003 -0.00008 -0.00005 1.89283 A2 1.89625 0.00000 0.00001 -0.00002 -0.00001 1.89624 A3 1.91975 0.00001 -0.00003 0.00004 0.00001 1.91977 A4 1.89721 0.00000 0.00001 0.00000 0.00001 1.89723 A5 1.93299 0.00001 -0.00005 0.00007 0.00002 1.93301 A6 1.92398 0.00000 0.00004 -0.00002 0.00002 1.92400 A7 1.90548 -0.00001 0.00002 0.00005 0.00007 1.90554 A8 1.95937 0.00001 0.00009 0.00006 0.00015 1.95952 A9 1.95429 0.00001 -0.00004 0.00000 -0.00004 1.95425 A10 1.91572 0.00000 0.00002 0.00004 0.00006 1.91578 A11 1.75659 0.00000 -0.00006 -0.00002 -0.00008 1.75651 A12 1.96119 -0.00002 -0.00004 -0.00013 -0.00017 1.96101 A13 1.90417 0.00000 -0.00003 0.00005 0.00002 1.90419 A14 1.89004 -0.00001 0.00008 -0.00004 0.00004 1.89008 A15 1.98600 0.00000 0.00002 -0.00002 0.00000 1.98600 A16 1.86937 0.00000 0.00002 0.00001 0.00002 1.86940 A17 1.90608 0.00000 0.00000 0.00003 0.00003 1.90611 A18 1.90463 0.00001 -0.00008 -0.00004 -0.00012 1.90451 A19 1.94022 -0.00001 0.00001 0.00000 0.00001 1.94023 A20 2.00961 0.00002 0.00002 0.00009 0.00011 2.00971 A21 1.82792 -0.00001 0.00001 -0.00017 -0.00016 1.82776 A22 1.92281 0.00000 -0.00001 0.00006 0.00005 1.92286 A23 1.84428 0.00000 -0.00004 0.00000 -0.00004 1.84423 A24 1.90922 -0.00001 0.00001 0.00001 0.00002 1.90923 A25 1.93412 0.00000 0.00005 0.00011 0.00016 1.93428 A26 1.91980 0.00001 -0.00004 -0.00001 -0.00005 1.91976 A27 1.91868 0.00000 -0.00006 -0.00003 -0.00010 1.91858 A28 1.89992 0.00000 0.00003 0.00001 0.00003 1.89996 A29 1.90407 0.00000 0.00001 0.00001 0.00002 1.90409 A30 1.88645 -0.00001 0.00001 -0.00008 -0.00007 1.88639 A31 1.89584 -0.00001 -0.00006 -0.00001 -0.00007 1.89577 A32 1.76804 -0.00001 -0.00012 0.00005 -0.00008 1.76796 A33 1.95649 -0.00002 0.00000 -0.00013 -0.00013 1.95636 D1 -1.06851 0.00000 -0.00019 -0.00029 -0.00049 -1.06899 D2 1.05994 0.00000 -0.00009 -0.00017 -0.00026 1.05968 D3 -2.99816 0.00000 -0.00011 -0.00030 -0.00041 -2.99857 D4 3.12249 0.00000 -0.00017 -0.00027 -0.00044 3.12205 D5 -1.03225 0.00001 -0.00007 -0.00015 -0.00022 -1.03247 D6 1.19283 0.00000 -0.00009 -0.00027 -0.00036 1.19247 D7 1.02215 0.00000 -0.00018 -0.00030 -0.00048 1.02167 D8 -3.13259 0.00000 -0.00008 -0.00018 -0.00026 -3.13284 D9 -0.90751 0.00000 -0.00010 -0.00031 -0.00040 -0.90791 D10 0.98761 0.00000 -0.00005 -0.00126 -0.00132 0.98630 D11 -1.04138 0.00000 -0.00010 -0.00128 -0.00138 -1.04276 D12 3.12079 0.00000 -0.00007 -0.00119 -0.00126 3.11953 D13 3.11022 0.00000 0.00004 -0.00113 -0.00109 3.10913 D14 1.08122 0.00000 0.00000 -0.00115 -0.00115 1.08007 D15 -1.03979 0.00000 0.00003 -0.00106 -0.00103 -1.04082 D16 -1.23379 -0.00001 -0.00004 -0.00120 -0.00124 -1.23503 D17 3.02040 -0.00001 -0.00008 -0.00122 -0.00130 3.01910 D18 0.89939 -0.00001 -0.00005 -0.00113 -0.00118 0.89821 D19 -1.08018 -0.00001 -0.00004 -0.00056 -0.00060 -1.08078 D20 -3.10239 -0.00001 -0.00001 -0.00061 -0.00062 -3.10300 D21 1.14392 0.00000 0.00001 -0.00058 -0.00057 1.14335 D22 -1.08773 -0.00001 -0.00047 -0.00205 -0.00253 -1.09026 D23 1.11432 0.00000 -0.00046 -0.00190 -0.00236 1.11196 D24 -3.07144 0.00000 -0.00044 -0.00196 -0.00239 -3.07384 D25 1.04439 -0.00001 -0.00050 -0.00197 -0.00247 1.04192 D26 -3.03675 0.00000 -0.00049 -0.00182 -0.00231 -3.03905 D27 -0.93933 -0.00001 -0.00046 -0.00187 -0.00234 -0.94166 D28 3.08257 -0.00001 -0.00053 -0.00196 -0.00249 3.08007 D29 -0.99857 0.00000 -0.00052 -0.00181 -0.00233 -1.00090 D30 1.09885 0.00000 -0.00049 -0.00187 -0.00236 1.09650 D31 0.90027 -0.00001 -0.00043 -0.00129 -0.00172 0.89855 D32 -1.20145 -0.00001 -0.00047 -0.00136 -0.00183 -1.20328 D33 3.00643 0.00000 -0.00042 -0.00123 -0.00165 3.00478 D34 3.11122 0.00000 -0.00041 -0.00117 -0.00158 3.10964 D35 1.00950 -0.00001 -0.00045 -0.00124 -0.00169 1.00781 D36 -1.06580 0.00000 -0.00040 -0.00111 -0.00151 -1.06732 D37 -1.15190 0.00000 -0.00046 -0.00113 -0.00159 -1.15349 D38 3.02957 0.00000 -0.00050 -0.00120 -0.00170 3.02786 D39 0.95427 0.00000 -0.00045 -0.00108 -0.00153 0.95274 D40 2.86594 -0.00001 -0.00014 -0.00006 -0.00020 2.86574 D41 0.81544 0.00001 -0.00014 0.00002 -0.00012 0.81532 D42 -1.25415 0.00000 -0.00011 -0.00005 -0.00016 -1.25431 D43 -2.03077 -0.00001 -0.00042 -0.00082 -0.00124 -2.03201 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008891 0.001800 NO RMS Displacement 0.002164 0.001200 NO Predicted change in Energy=-1.438752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.409459 -1.833464 -1.351457 2 6 0 -2.589922 -0.926679 -0.774181 3 1 0 -2.774485 -0.107898 -1.467456 4 1 0 -3.478871 -1.074037 -0.163452 5 6 0 -1.391481 -0.625397 0.107137 6 1 0 -1.241837 -1.452966 0.804799 7 6 0 -0.120581 -0.398344 -0.703616 8 1 0 -0.292448 0.407131 -1.418572 9 1 0 0.083705 -1.302496 -1.281220 10 6 0 1.094041 -0.064114 0.142806 11 1 0 0.949532 0.868902 0.687471 12 6 0 1.538539 -1.157305 1.089386 13 1 0 1.655280 -2.104063 0.560842 14 1 0 0.802952 -1.285146 1.882321 15 1 0 2.487047 -0.886873 1.549008 16 8 0 -1.652767 0.441824 1.016626 17 8 0 -1.929263 1.624315 0.264801 18 1 0 -1.197848 2.190668 0.528611 19 8 0 2.157578 0.203432 -0.823068 20 8 0 3.166429 0.817978 -0.281432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089988 0.000000 3 H 1.767562 1.088621 0.000000 4 H 1.769668 1.088547 1.769183 0.000000 5 C 2.150163 1.517812 2.158668 2.152137 0.000000 6 H 2.481443 2.141842 3.053090 2.466865 1.092700 7 C 2.778170 2.526215 2.776872 3.467918 1.524487 8 H 3.083262 2.733620 2.535380 3.731283 2.145175 9 H 2.550044 2.747109 3.103384 3.740795 2.135924 10 C 4.199753 3.893130 4.190507 4.693108 2.548358 11 H 4.768944 4.229453 4.412046 4.910177 2.837263 12 C 4.690585 4.535445 5.122584 5.172131 3.135722 13 H 4.500246 4.603288 5.265119 5.286309 3.416877 14 H 4.591030 4.324014 5.040335 4.750134 2.898635 15 H 5.769272 5.583404 6.114701 6.209648 4.146123 16 O 3.370064 2.440911 2.780487 2.650486 1.426325 17 O 3.846961 2.832582 2.591462 3.140985 2.318463 18 H 4.603942 3.654174 3.428333 4.042315 2.854007 19 O 5.028515 4.880399 4.983714 5.816922 3.761390 20 O 6.266229 6.035081 6.128487 6.910402 4.796755 6 7 8 9 10 6 H 0.000000 7 C 2.155170 0.000000 8 H 3.050357 1.090638 0.000000 9 H 2.476121 1.092177 1.755899 0.000000 10 C 2.797046 1.517710 2.140636 2.140612 0.000000 11 H 3.194829 2.164758 2.488206 3.056202 1.089982 12 C 2.810497 2.558037 3.477043 2.785210 1.512832 13 H 2.979383 2.768034 3.744038 2.550598 2.156649 14 H 2.317408 2.885551 3.867765 3.244320 2.145126 15 H 3.844331 3.480330 4.266916 3.736173 2.143549 16 O 1.950375 2.452083 2.789599 3.367207 2.926515 17 O 3.199032 2.881026 2.644701 3.874073 3.464973 18 H 3.654351 3.062984 2.791464 4.137639 3.238154 19 O 4.116992 2.359324 2.529574 2.603588 1.461371 20 O 5.076405 3.530172 3.664112 3.872877 2.291911 11 12 13 14 15 11 H 0.000000 12 C 2.148017 0.000000 13 H 3.058207 1.090567 0.000000 14 H 2.467605 1.089117 1.772962 0.000000 15 H 2.487758 1.088142 1.774784 1.762355 0.000000 16 O 2.657574 3.570286 4.199101 3.124486 4.380288 17 O 3.006121 4.521393 5.180481 4.306546 5.240138 18 H 2.526568 4.360184 5.156170 4.232850 4.908250 19 O 2.045471 2.427405 2.737160 3.371944 2.631361 20 O 2.419917 2.903603 3.395780 3.832882 2.592024 16 17 18 19 20 16 O 0.000000 17 O 1.428277 0.000000 18 H 1.871781 0.961935 0.000000 19 O 4.237928 4.461461 4.127351 0.000000 20 O 5.005107 5.187931 4.646220 1.299545 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 -2.420002 -1.865535 -1.275049 2 6 0 -2.591756 -0.921017 -0.758854 3 1 0 -2.754737 -0.145260 -1.504999 4 1 0 -3.489888 -1.014892 -0.151005 5 6 0 -1.398464 -0.583365 0.116246 6 1 0 -1.270591 -1.367053 0.866896 7 6 0 -0.114865 -0.428832 -0.691562 8 1 0 -0.265131 0.332064 -1.458341 9 1 0 0.080755 -1.371125 -1.207958 10 6 0 1.095550 -0.060787 0.146819 11 1 0 0.960550 0.907252 0.629248 12 6 0 1.510956 -1.098368 1.166389 13 1 0 1.617781 -2.078647 0.700579 14 1 0 0.764424 -1.163605 1.956713 15 1 0 2.458611 -0.814389 1.619555 16 8 0 -1.652089 0.543719 0.952761 17 8 0 -1.900231 1.680137 0.123933 18 1 0 -1.162457 2.250385 0.360209 19 8 0 2.174258 0.127579 -0.820916 20 8 0 3.187082 0.759191 -0.307038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7661024 0.8469166 0.7949800 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 496.2998707366 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 = 496.2874233390 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001095 0.000060 0.000146 Ang= 0.13 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) = -497.865148816 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.000001992 -0.000002642 -0.000009125 2 6 -0.000003546 0.000001104 0.000006869 3 1 -0.000000781 -0.000000624 -0.000008143 4 1 0.000001760 0.000000628 -0.000000596 5 6 -0.000001301 0.000042907 0.000033405 6 1 0.000003456 -0.000010237 -0.000004816 7 6 0.000000915 0.000003333 -0.000018896 8 1 0.000003625 -0.000000015 0.000004101 9 1 -0.000004761 -0.000005701 0.000004344 10 6 0.000002119 -0.000024759 -0.000001459 11 1 -0.000000508 0.000007779 -0.000005114 12 6 -0.000004451 0.000015173 -0.000005439 13 1 -0.000002784 -0.000001971 -0.000002427 14 1 0.000000274 -0.000002799 0.000004021 15 1 -0.000001176 -0.000001938 0.000003568 16 8 0.000002495 -0.000036189 0.000001503 17 8 -0.000006306 0.000015712 -0.000019501 18 1 -0.000000609 -0.000004502 0.000004423 19 8 0.000089080 0.000056966 0.000070934 20 8 -0.000075511 -0.000052225 -0.000057651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089080 RMS 0.000024095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107712 RMS 0.000013144 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= -2.08D-07 DEPred=-1.44D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 9.69D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00358 0.00398 0.00466 0.00504 Eigenvalues --- 0.00624 0.01302 0.03596 0.03897 0.04030 Eigenvalues --- 0.04734 0.04817 0.05085 0.05631 0.05659 Eigenvalues --- 0.05708 0.05787 0.07623 0.07908 0.08508 Eigenvalues --- 0.12455 0.15807 0.15933 0.16001 0.16022 Eigenvalues --- 0.16071 0.16126 0.16410 0.16905 0.18940 Eigenvalues --- 0.20105 0.20524 0.22285 0.26829 0.27831 Eigenvalues --- 0.29614 0.29947 0.30470 0.32195 0.33945 Eigenvalues --- 0.33970 0.34096 0.34144 0.34198 0.34254 Eigenvalues --- 0.34293 0.34345 0.34529 0.35275 0.36026 Eigenvalues --- 0.38662 0.45301 0.52916 0.62055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.58337712D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28523 -0.24121 -0.09828 0.04725 0.00702 Iteration 1 RMS(Cart)= 0.00120974 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 0.00001 -0.00002 0.00003 0.00001 2.05979 R2 2.05720 0.00000 -0.00001 0.00001 0.00000 2.05720 R3 2.05705 0.00000 -0.00004 0.00002 -0.00002 2.05704 R4 2.86825 0.00001 -0.00004 0.00003 -0.00001 2.86824 R5 2.06490 0.00001 0.00000 0.00000 0.00001 2.06491 R6 2.88086 0.00001 -0.00005 0.00003 -0.00003 2.88084 R7 2.69536 -0.00003 0.00001 -0.00003 -0.00002 2.69535 R8 2.06101 0.00000 -0.00002 0.00000 -0.00003 2.06098 R9 2.06391 0.00000 -0.00002 0.00002 0.00000 2.06391 R10 2.86806 0.00001 -0.00002 0.00004 0.00002 2.86807 R11 2.05977 0.00000 -0.00003 0.00002 -0.00001 2.05976 R12 2.85884 -0.00001 0.00000 -0.00005 -0.00005 2.85879 R13 2.76159 0.00000 -0.00004 0.00005 0.00001 2.76160 R14 2.06087 0.00000 -0.00003 0.00002 0.00000 2.06087 R15 2.05813 0.00000 -0.00002 0.00002 -0.00001 2.05813 R16 2.05629 0.00000 -0.00002 0.00001 -0.00001 2.05628 R17 2.69905 0.00002 0.00003 0.00003 0.00006 2.69912 R18 1.81779 0.00000 -0.00008 0.00004 -0.00004 1.81776 R19 2.45578 -0.00011 -0.00013 -0.00007 -0.00020 2.45559 A1 1.89283 -0.00001 -0.00003 -0.00004 -0.00007 1.89277 A2 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A3 1.91977 0.00001 -0.00001 0.00004 0.00004 1.91980 A4 1.89723 0.00000 0.00000 0.00001 0.00001 1.89724 A5 1.93301 0.00001 0.00003 -0.00001 0.00002 1.93304 A6 1.92400 0.00000 0.00001 -0.00001 -0.00001 1.92399 A7 1.90554 0.00000 0.00001 -0.00005 -0.00004 1.90550 A8 1.95952 -0.00001 0.00002 0.00000 0.00002 1.95954 A9 1.95425 -0.00001 -0.00005 0.00002 -0.00003 1.95422 A10 1.91578 -0.00001 0.00001 -0.00009 -0.00009 1.91570 A11 1.75651 0.00000 0.00001 0.00001 0.00001 1.75652 A12 1.96101 0.00002 0.00000 0.00011 0.00011 1.96113 A13 1.90419 0.00000 0.00003 0.00006 0.00009 1.90429 A14 1.89008 -0.00001 -0.00002 -0.00009 -0.00011 1.88997 A15 1.98600 0.00000 -0.00001 0.00003 0.00002 1.98602 A16 1.86940 0.00000 0.00003 0.00003 0.00006 1.86945 A17 1.90611 0.00000 0.00002 -0.00001 0.00001 1.90612 A18 1.90451 0.00000 -0.00004 -0.00002 -0.00006 1.90445 A19 1.94023 0.00000 -0.00004 0.00003 -0.00002 1.94021 A20 2.00971 0.00000 0.00002 0.00000 0.00002 2.00973 A21 1.82776 0.00001 -0.00002 0.00002 0.00000 1.82776 A22 1.92286 0.00000 0.00004 0.00000 0.00004 1.92290 A23 1.84423 0.00000 -0.00001 -0.00004 -0.00005 1.84418 A24 1.90923 0.00000 0.00002 -0.00001 0.00000 1.90924 A25 1.93428 -0.00001 0.00003 -0.00002 0.00001 1.93429 A26 1.91976 0.00001 0.00000 0.00002 0.00001 1.91977 A27 1.91858 0.00000 0.00000 -0.00002 -0.00002 1.91856 A28 1.89996 0.00000 -0.00001 0.00001 0.00001 1.89996 A29 1.90409 0.00000 0.00001 0.00001 0.00002 1.90411 A30 1.88639 0.00000 -0.00003 0.00000 -0.00003 1.88636 A31 1.89577 -0.00001 -0.00005 -0.00006 -0.00011 1.89567 A32 1.76796 -0.00001 0.00002 -0.00018 -0.00017 1.76779 A33 1.95636 0.00004 -0.00003 0.00019 0.00016 1.95651 D1 -1.06899 0.00000 -0.00011 0.00000 -0.00011 -1.06911 D2 1.05968 -0.00001 -0.00008 -0.00016 -0.00023 1.05945 D3 -2.99857 0.00000 -0.00010 0.00001 -0.00009 -2.99866 D4 3.12205 0.00000 -0.00009 0.00002 -0.00007 3.12198 D5 -1.03247 -0.00001 -0.00005 -0.00014 -0.00019 -1.03265 D6 1.19247 0.00001 -0.00008 0.00003 -0.00004 1.19242 D7 1.02167 0.00000 -0.00012 0.00002 -0.00010 1.02157 D8 -3.13284 -0.00001 -0.00008 -0.00014 -0.00022 -3.13306 D9 -0.90791 0.00000 -0.00011 0.00003 -0.00007 -0.90799 D10 0.98630 0.00000 -0.00022 -0.00018 -0.00040 0.98590 D11 -1.04276 0.00000 -0.00026 -0.00020 -0.00045 -1.04321 D12 3.11953 0.00000 -0.00017 -0.00013 -0.00030 3.11923 D13 3.10913 0.00000 -0.00018 -0.00031 -0.00049 3.10864 D14 1.08007 0.00000 -0.00022 -0.00033 -0.00055 1.07953 D15 -1.04082 0.00000 -0.00013 -0.00026 -0.00040 -1.04122 D16 -1.23503 0.00000 -0.00017 -0.00029 -0.00046 -1.23549 D17 3.01910 0.00000 -0.00020 -0.00031 -0.00052 3.01858 D18 0.89821 0.00000 -0.00012 -0.00025 -0.00037 0.89784 D19 -1.08078 0.00000 -0.00009 0.00000 -0.00009 -1.08087 D20 -3.10300 0.00000 -0.00009 0.00005 -0.00004 -3.10304 D21 1.14335 0.00000 -0.00010 0.00011 0.00001 1.14336 D22 -1.09026 -0.00001 -0.00074 -0.00085 -0.00159 -1.09185 D23 1.11196 -0.00001 -0.00071 -0.00082 -0.00153 1.11042 D24 -3.07384 -0.00001 -0.00069 -0.00083 -0.00152 -3.07536 D25 1.04192 0.00000 -0.00068 -0.00076 -0.00145 1.04047 D26 -3.03905 0.00000 -0.00066 -0.00074 -0.00140 -3.04045 D27 -0.94166 0.00000 -0.00064 -0.00074 -0.00138 -0.94304 D28 3.08007 0.00000 -0.00067 -0.00074 -0.00141 3.07866 D29 -1.00090 0.00000 -0.00064 -0.00072 -0.00136 -1.00225 D30 1.09650 0.00000 -0.00062 -0.00072 -0.00134 1.09515 D31 0.89855 0.00000 -0.00033 -0.00025 -0.00058 0.89797 D32 -1.20328 0.00000 -0.00034 -0.00026 -0.00060 -1.20388 D33 3.00478 0.00000 -0.00030 -0.00026 -0.00056 3.00422 D34 3.10964 0.00000 -0.00035 -0.00021 -0.00055 3.10909 D35 1.00781 0.00000 -0.00036 -0.00022 -0.00057 1.00723 D36 -1.06732 0.00000 -0.00032 -0.00022 -0.00054 -1.06785 D37 -1.15349 0.00000 -0.00033 -0.00026 -0.00059 -1.15408 D38 3.02786 0.00000 -0.00034 -0.00027 -0.00061 3.02725 D39 0.95274 0.00000 -0.00030 -0.00027 -0.00057 0.95217 D40 2.86574 0.00000 -0.00006 0.00003 -0.00003 2.86572 D41 0.81532 0.00000 0.00001 0.00001 0.00001 0.81534 D42 -1.25431 0.00000 -0.00004 0.00003 -0.00001 -1.25431 D43 -2.03201 0.00000 -0.00023 -0.00117 -0.00140 -2.03341 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004609 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-4.107165D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.409286 -1.832997 -1.352458 2 6 0 -2.589774 -0.926680 -0.774445 3 1 0 -2.774676 -0.107458 -1.467109 4 1 0 -3.478533 -1.074666 -0.163611 5 6 0 -1.391187 -0.625787 0.106802 6 1 0 -1.241294 -1.453809 0.803876 7 6 0 -0.120460 -0.398171 -0.704039 8 1 0 -0.292552 0.407397 -1.418815 9 1 0 0.083959 -1.302202 -1.281783 10 6 0 1.094209 -0.063898 0.142315 11 1 0 0.950169 0.869734 0.686039 12 6 0 1.537869 -1.156450 1.089981 13 1 0 1.653583 -2.103903 0.562464 14 1 0 0.802365 -1.282707 1.883242 15 1 0 2.486731 -0.886399 1.549087 16 8 0 -1.652492 0.440780 1.017040 17 8 0 -1.929239 1.623688 0.265901 18 1 0 -1.198553 2.190327 0.531039 19 8 0 2.158091 0.202128 -0.823605 20 8 0 3.167210 0.816543 -0.282568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089993 0.000000 3 H 1.767524 1.088621 0.000000 4 H 1.769664 1.088537 1.769185 0.000000 5 C 2.150191 1.517808 2.158681 2.152122 0.000000 6 H 2.481485 2.141813 3.053080 2.466783 1.092703 7 C 2.778111 2.526221 2.776987 3.467905 1.524474 8 H 3.082910 2.733533 2.535419 3.731290 2.145221 9 H 2.550101 2.747227 3.103797 3.740780 2.135829 10 C 4.199826 3.893144 4.190515 4.693103 2.548367 11 H 4.769295 4.229813 4.411964 4.910805 2.837966 12 C 4.690763 4.535010 5.122221 5.171313 3.134903 13 H 4.499691 4.602093 5.264451 5.284424 3.415126 14 H 4.592089 4.323964 5.039969 4.749629 2.898096 15 H 5.769402 5.583129 6.114458 6.209119 4.145644 16 O 3.370062 2.440873 2.780443 2.650460 1.426317 17 O 3.846843 2.832491 2.591324 3.141004 2.318394 18 H 4.604408 3.654520 3.428787 4.042404 2.854397 19 O 5.028157 4.880456 4.984189 5.816987 3.761447 20 O 6.265943 6.035200 6.128861 6.910625 4.796970 6 7 8 9 10 6 H 0.000000 7 C 2.155098 0.000000 8 H 3.050337 1.090624 0.000000 9 H 2.475734 1.092176 1.755924 0.000000 10 C 2.797158 1.517720 2.140642 2.140574 0.000000 11 H 3.196130 2.164751 2.487674 3.056134 1.089978 12 C 2.809631 2.558036 3.477085 2.785743 1.512805 13 H 2.976780 2.767811 3.744267 2.551018 2.156629 14 H 2.317509 2.885833 3.867671 3.245593 2.145110 15 H 3.843887 3.480285 4.266938 3.736313 2.143510 16 O 1.950381 2.452157 2.789971 3.367171 2.926467 17 O 3.199011 2.881038 2.645066 3.874162 3.464745 18 H 3.654585 3.063988 2.793135 4.138710 3.238733 19 O 4.116630 2.359333 2.530230 2.602876 1.461375 20 O 5.076393 3.530148 3.664480 3.872202 2.291950 11 12 13 14 15 11 H 0.000000 12 C 2.148018 0.000000 13 H 3.058199 1.090565 0.000000 14 H 2.467417 1.089114 1.772961 0.000000 15 H 2.487946 1.088139 1.774790 1.762331 0.000000 16 O 2.658460 3.568595 4.196687 3.122024 4.379229 17 O 3.005986 4.519858 5.178755 4.304020 5.239074 18 H 2.526855 4.359052 5.155199 4.230141 4.907543 19 O 2.045434 2.427390 2.737425 3.371906 2.631076 20 O 2.419980 2.903678 3.396197 3.832764 2.591915 16 17 18 19 20 16 O 0.000000 17 O 1.428310 0.000000 18 H 1.871676 0.961915 0.000000 19 O 4.238570 4.462525 4.129776 0.000000 20 O 5.005968 5.189036 4.648562 1.299441 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 -2.419550 -1.866559 -1.274181 2 6 0 -2.591522 -0.921794 -0.758496 3 1 0 -2.754700 -0.146535 -1.505117 4 1 0 -3.489620 -1.015547 -0.150597 5 6 0 -1.398323 -0.583332 0.116411 6 1 0 -1.270344 -1.366527 0.867562 7 6 0 -0.114696 -0.429225 -0.691409 8 1 0 -0.265040 0.330768 -1.459046 9 1 0 0.081238 -1.372073 -1.206674 10 6 0 1.095543 -0.059984 0.146718 11 1 0 0.960863 0.909222 0.626877 12 6 0 1.509914 -1.095491 1.168774 13 1 0 1.615856 -2.076981 0.705326 14 1 0 0.763297 -1.158135 1.959223 15 1 0 2.457796 -0.811289 1.621316 16 8 0 -1.652251 0.544225 0.952182 17 8 0 -1.900501 1.680013 0.122466 18 1 0 -1.163554 2.250991 0.359476 19 8 0 2.174799 0.125651 -0.820941 20 8 0 3.187735 0.757813 -0.308226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7667657 0.8467442 0.7950420 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 496.3054965433 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 = 496.2930487057 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000647 0.000067 0.000019 Ang= 0.07 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) = -497.865148878 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 0.000000046 -0.000002273 -0.000003384 2 6 -0.000001433 -0.000000949 -0.000007770 3 1 -0.000000817 0.000002450 -0.000005075 4 1 -0.000004034 0.000000556 0.000002144 5 6 -0.000007202 0.000028969 0.000043863 6 1 0.000001798 -0.000007409 -0.000003590 7 6 0.000008466 0.000005982 -0.000012140 8 1 0.000001794 0.000003021 -0.000002237 9 1 -0.000001538 -0.000005276 0.000000882 10 6 -0.000003669 -0.000009232 0.000004572 11 1 -0.000000424 0.000008585 0.000001277 12 6 -0.000000684 0.000006881 0.000003045 13 1 0.000000892 -0.000005283 -0.000002508 14 1 -0.000001953 -0.000002540 0.000003042 15 1 0.000002924 -0.000001567 0.000003234 16 8 0.000003484 -0.000037921 -0.000013590 17 8 -0.000008117 0.000007116 -0.000009526 18 1 0.000008701 0.000011115 0.000000777 19 8 0.000018511 0.000009267 0.000003756 20 8 -0.000016742 -0.000011492 -0.000006770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043863 RMS 0.000010483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029356 RMS 0.000005420 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= -6.20D-08 DEPred=-4.11D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 5.08D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00359 0.00392 0.00462 0.00510 Eigenvalues --- 0.00623 0.01314 0.03584 0.03896 0.03977 Eigenvalues --- 0.04648 0.04810 0.05091 0.05632 0.05662 Eigenvalues --- 0.05709 0.05787 0.07625 0.07917 0.08499 Eigenvalues --- 0.12283 0.15667 0.15961 0.16002 0.16019 Eigenvalues --- 0.16062 0.16127 0.16506 0.16962 0.18855 Eigenvalues --- 0.20123 0.20543 0.22303 0.26787 0.28288 Eigenvalues --- 0.29345 0.30069 0.30501 0.31936 0.33943 Eigenvalues --- 0.33973 0.34105 0.34117 0.34195 0.34253 Eigenvalues --- 0.34297 0.34341 0.34535 0.35114 0.36742 Eigenvalues --- 0.37576 0.44800 0.56361 0.58654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.90589759D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13718 -0.08997 -0.09893 0.03835 0.01336 Iteration 1 RMS(Cart)= 0.00031315 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 0.00000 0.00000 0.00000 0.00001 2.05980 R2 2.05720 0.00000 0.00000 0.00001 0.00001 2.05721 R3 2.05704 0.00001 -0.00001 0.00002 0.00001 2.05705 R4 2.86824 0.00001 0.00001 0.00002 0.00004 2.86828 R5 2.06491 0.00000 0.00001 0.00000 0.00001 2.06492 R6 2.88084 0.00001 0.00000 0.00003 0.00004 2.88088 R7 2.69535 -0.00003 -0.00003 -0.00006 -0.00009 2.69526 R8 2.06098 0.00000 0.00000 0.00001 0.00000 2.06098 R9 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 R10 2.86807 0.00000 0.00000 0.00000 0.00000 2.86808 R11 2.05976 0.00001 0.00001 0.00001 0.00002 2.05978 R12 2.85879 0.00000 -0.00001 0.00001 0.00000 2.85879 R13 2.76160 0.00000 -0.00001 0.00003 0.00001 2.76161 R14 2.06087 0.00001 0.00000 0.00001 0.00001 2.06088 R15 2.05813 0.00000 0.00000 0.00001 0.00001 2.05813 R16 2.05628 0.00000 0.00000 0.00001 0.00001 2.05629 R17 2.69912 0.00002 0.00001 0.00006 0.00007 2.69918 R18 1.81776 0.00001 -0.00001 0.00002 0.00001 1.81777 R19 2.45559 -0.00002 -0.00007 0.00001 -0.00006 2.45553 A1 1.89277 0.00000 -0.00002 0.00000 -0.00002 1.89275 A2 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A3 1.91980 0.00000 0.00001 -0.00001 0.00001 1.91981 A4 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A5 1.93304 0.00000 0.00002 0.00000 0.00002 1.93305 A6 1.92399 0.00000 -0.00001 0.00000 -0.00001 1.92399 A7 1.90550 0.00000 -0.00002 -0.00001 -0.00002 1.90548 A8 1.95954 -0.00001 -0.00001 -0.00003 -0.00004 1.95950 A9 1.95422 0.00000 0.00001 -0.00001 0.00000 1.95422 A10 1.91570 0.00000 -0.00002 -0.00002 -0.00003 1.91566 A11 1.75652 0.00000 0.00001 0.00005 0.00006 1.75659 A12 1.96113 0.00000 0.00002 0.00002 0.00005 1.96117 A13 1.90429 0.00000 0.00001 0.00003 0.00004 1.90432 A14 1.88997 0.00000 -0.00004 -0.00002 -0.00006 1.88991 A15 1.98602 0.00000 0.00000 0.00002 0.00001 1.98603 A16 1.86945 0.00000 0.00001 0.00002 0.00003 1.86948 A17 1.90612 0.00000 0.00000 -0.00001 -0.00001 1.90611 A18 1.90445 0.00000 0.00002 -0.00003 -0.00001 1.90445 A19 1.94021 0.00000 -0.00002 0.00000 -0.00001 1.94020 A20 2.00973 0.00001 0.00000 0.00003 0.00004 2.00977 A21 1.82776 0.00000 0.00000 -0.00003 -0.00003 1.82773 A22 1.92290 0.00000 0.00002 0.00001 0.00003 1.92294 A23 1.84418 0.00000 0.00000 -0.00002 -0.00002 1.84416 A24 1.90924 0.00000 -0.00001 0.00000 -0.00001 1.90923 A25 1.93429 0.00000 -0.00001 0.00000 -0.00001 1.93427 A26 1.91977 0.00000 0.00002 0.00001 0.00003 1.91980 A27 1.91856 0.00000 0.00002 0.00000 0.00001 1.91858 A28 1.89996 0.00000 -0.00001 0.00000 -0.00001 1.89996 A29 1.90411 0.00000 0.00000 -0.00001 -0.00001 1.90409 A30 1.88636 0.00000 -0.00001 0.00001 -0.00001 1.88635 A31 1.89567 0.00000 0.00000 -0.00001 -0.00001 1.89565 A32 1.76779 0.00001 -0.00001 0.00003 0.00002 1.76781 A33 1.95651 0.00000 0.00002 -0.00001 0.00001 1.95652 D1 -1.06911 0.00000 0.00005 0.00004 0.00009 -1.06901 D2 1.05945 0.00000 0.00001 0.00000 0.00001 1.05945 D3 -2.99866 0.00000 0.00004 0.00000 0.00003 -2.99863 D4 3.12198 0.00000 0.00006 0.00005 0.00010 3.12208 D5 -1.03265 0.00000 0.00001 0.00001 0.00002 -1.03264 D6 1.19242 0.00000 0.00004 0.00000 0.00004 1.19246 D7 1.02157 0.00000 0.00005 0.00005 0.00010 1.02167 D8 -3.13306 0.00000 0.00001 0.00000 0.00001 -3.13305 D9 -0.90799 0.00000 0.00004 0.00000 0.00003 -0.90795 D10 0.98590 0.00000 -0.00010 -0.00014 -0.00024 0.98566 D11 -1.04321 0.00000 -0.00010 -0.00016 -0.00026 -1.04347 D12 3.11923 0.00000 -0.00009 -0.00012 -0.00022 3.11901 D13 3.10864 0.00000 -0.00014 -0.00018 -0.00032 3.10832 D14 1.07953 0.00000 -0.00014 -0.00020 -0.00034 1.07918 D15 -1.04122 0.00000 -0.00014 -0.00016 -0.00030 -1.04152 D16 -1.23549 0.00000 -0.00012 -0.00012 -0.00024 -1.23573 D17 3.01858 0.00000 -0.00012 -0.00014 -0.00026 3.01832 D18 0.89784 0.00000 -0.00012 -0.00010 -0.00022 0.89762 D19 -1.08087 0.00000 -0.00005 -0.00003 -0.00009 -1.08096 D20 -3.10304 0.00000 -0.00005 -0.00005 -0.00009 -3.10313 D21 1.14336 0.00000 -0.00004 -0.00006 -0.00011 1.14325 D22 -1.09185 0.00000 -0.00011 -0.00026 -0.00036 -1.09221 D23 1.11042 0.00000 -0.00009 -0.00021 -0.00030 1.11012 D24 -3.07536 0.00000 -0.00010 -0.00021 -0.00031 -3.07567 D25 1.04047 0.00000 -0.00009 -0.00022 -0.00031 1.04016 D26 -3.04045 0.00000 -0.00008 -0.00017 -0.00025 -3.04070 D27 -0.94304 0.00000 -0.00009 -0.00017 -0.00026 -0.94330 D28 3.07866 0.00000 -0.00007 -0.00022 -0.00029 3.07838 D29 -1.00225 0.00000 -0.00005 -0.00017 -0.00022 -1.00247 D30 1.09515 0.00000 -0.00006 -0.00017 -0.00024 1.09492 D31 0.89797 0.00000 0.00002 -0.00004 -0.00002 0.89795 D32 -1.20388 0.00000 0.00003 -0.00005 -0.00003 -1.20391 D33 3.00422 0.00000 0.00002 -0.00006 -0.00004 3.00417 D34 3.10909 0.00000 0.00002 0.00000 0.00002 3.10910 D35 1.00723 0.00000 0.00003 -0.00001 0.00002 1.00725 D36 -1.06785 0.00000 0.00002 -0.00002 0.00000 -1.06786 D37 -1.15408 0.00000 0.00002 -0.00003 0.00000 -1.15408 D38 3.02725 0.00000 0.00003 -0.00003 0.00000 3.02725 D39 0.95217 0.00000 0.00003 -0.00005 -0.00002 0.95215 D40 2.86572 0.00000 0.00004 0.00000 0.00003 2.86575 D41 0.81534 0.00000 0.00005 0.00002 0.00007 0.81541 D42 -1.25431 0.00000 0.00003 0.00002 0.00005 -1.25426 D43 -2.03341 0.00000 -0.00035 0.00013 -0.00022 -2.03363 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001266 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-6.545590D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0927 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5245 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4263 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0906 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0922 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5177 -DE/DX = 0.0 ! ! R11 R(10,11) 1.09 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5128 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4614 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4283 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2994 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4475 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6465 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9966 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7038 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7548 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2366 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1773 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2734 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.9684 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7614 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.6414 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.3642 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.1075 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.2874 -DE/DX = 0.0 ! ! A15 A(5,7,10) 113.7905 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1117 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.2128 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.1171 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.1659 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.1491 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.7229 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.1743 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6639 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.3912 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.8264 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.9947 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.9257 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.8598 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0973 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0803 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.6136 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2872 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0999 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.2553 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 60.7018 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.8108 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.8762 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.1667 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.3207 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.5318 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.5111 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -52.0237 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.488 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -59.7717 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 178.7187 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 178.1119 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.8522 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -59.6574 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -70.7884 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 172.9519 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 51.4423 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.9292 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -177.7911 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 65.5096 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -62.5583 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 63.6224 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -176.2051 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 59.6144 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -174.2049 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -54.0325 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 176.3945 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -57.4248 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 62.7476 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 51.4501 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -68.9773 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 172.129 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 178.1376 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 57.7102 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -61.1835 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -66.1238 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 173.4488 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 54.5551 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 164.1934 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 46.7153 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -71.8669 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -116.5057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.409286 -1.832997 -1.352458 2 6 0 -2.589774 -0.926680 -0.774445 3 1 0 -2.774676 -0.107458 -1.467109 4 1 0 -3.478533 -1.074666 -0.163611 5 6 0 -1.391187 -0.625787 0.106802 6 1 0 -1.241294 -1.453809 0.803876 7 6 0 -0.120460 -0.398171 -0.704039 8 1 0 -0.292552 0.407397 -1.418815 9 1 0 0.083959 -1.302202 -1.281783 10 6 0 1.094209 -0.063898 0.142315 11 1 0 0.950169 0.869734 0.686039 12 6 0 1.537869 -1.156450 1.089981 13 1 0 1.653583 -2.103903 0.562464 14 1 0 0.802365 -1.282707 1.883242 15 1 0 2.486731 -0.886399 1.549087 16 8 0 -1.652492 0.440780 1.017040 17 8 0 -1.929239 1.623688 0.265901 18 1 0 -1.198553 2.190327 0.531039 19 8 0 2.158091 0.202128 -0.823605 20 8 0 3.167210 0.816543 -0.282568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089993 0.000000 3 H 1.767524 1.088621 0.000000 4 H 1.769664 1.088537 1.769185 0.000000 5 C 2.150191 1.517808 2.158681 2.152122 0.000000 6 H 2.481485 2.141813 3.053080 2.466783 1.092703 7 C 2.778111 2.526221 2.776987 3.467905 1.524474 8 H 3.082910 2.733533 2.535419 3.731290 2.145221 9 H 2.550101 2.747227 3.103797 3.740780 2.135829 10 C 4.199826 3.893144 4.190515 4.693103 2.548367 11 H 4.769295 4.229813 4.411964 4.910805 2.837966 12 C 4.690763 4.535010 5.122221 5.171313 3.134903 13 H 4.499691 4.602093 5.264451 5.284424 3.415126 14 H 4.592089 4.323964 5.039969 4.749629 2.898096 15 H 5.769402 5.583129 6.114458 6.209119 4.145644 16 O 3.370062 2.440873 2.780443 2.650460 1.426317 17 O 3.846843 2.832491 2.591324 3.141004 2.318394 18 H 4.604408 3.654520 3.428787 4.042404 2.854397 19 O 5.028157 4.880456 4.984189 5.816987 3.761447 20 O 6.265943 6.035200 6.128861 6.910625 4.796970 6 7 8 9 10 6 H 0.000000 7 C 2.155098 0.000000 8 H 3.050337 1.090624 0.000000 9 H 2.475734 1.092176 1.755924 0.000000 10 C 2.797158 1.517720 2.140642 2.140574 0.000000 11 H 3.196130 2.164751 2.487674 3.056134 1.089978 12 C 2.809631 2.558036 3.477085 2.785743 1.512805 13 H 2.976780 2.767811 3.744267 2.551018 2.156629 14 H 2.317509 2.885833 3.867671 3.245593 2.145110 15 H 3.843887 3.480285 4.266938 3.736313 2.143510 16 O 1.950381 2.452157 2.789971 3.367171 2.926467 17 O 3.199011 2.881038 2.645066 3.874162 3.464745 18 H 3.654585 3.063988 2.793135 4.138710 3.238733 19 O 4.116630 2.359333 2.530230 2.602876 1.461375 20 O 5.076393 3.530148 3.664480 3.872202 2.291950 11 12 13 14 15 11 H 0.000000 12 C 2.148018 0.000000 13 H 3.058199 1.090565 0.000000 14 H 2.467417 1.089114 1.772961 0.000000 15 H 2.487946 1.088139 1.774790 1.762331 0.000000 16 O 2.658460 3.568595 4.196687 3.122024 4.379229 17 O 3.005986 4.519858 5.178755 4.304020 5.239074 18 H 2.526855 4.359052 5.155199 4.230141 4.907543 19 O 2.045434 2.427390 2.737425 3.371906 2.631076 20 O 2.419980 2.903678 3.396197 3.832764 2.591915 16 17 18 19 20 16 O 0.000000 17 O 1.428310 0.000000 18 H 1.871676 0.961915 0.000000 19 O 4.238570 4.462525 4.129776 0.000000 20 O 5.005968 5.189036 4.648562 1.299441 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 -2.419550 -1.866559 -1.274181 2 6 0 -2.591522 -0.921794 -0.758496 3 1 0 -2.754700 -0.146535 -1.505117 4 1 0 -3.489620 -1.015547 -0.150597 5 6 0 -1.398323 -0.583332 0.116411 6 1 0 -1.270344 -1.366527 0.867562 7 6 0 -0.114696 -0.429225 -0.691409 8 1 0 -0.265040 0.330768 -1.459046 9 1 0 0.081238 -1.372073 -1.206674 10 6 0 1.095543 -0.059984 0.146718 11 1 0 0.960863 0.909222 0.626877 12 6 0 1.509914 -1.095491 1.168774 13 1 0 1.615856 -2.076981 0.705326 14 1 0 0.763297 -1.158135 1.959223 15 1 0 2.457796 -0.811289 1.621316 16 8 0 -1.652251 0.544225 0.952182 17 8 0 -1.900501 1.680013 0.122466 18 1 0 -1.163554 2.250991 0.359476 19 8 0 2.174799 0.125651 -0.820941 20 8 0 3.187735 0.757813 -0.308226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7667657 0.8467442 0.7950420 ********************************************************************** 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 -- -19.37381 -19.32285 -19.32244 -19.31915 -10.36177 Alpha occ. eigenvalues -- -10.35826 -10.30261 -10.29281 -10.28422 -1.30931 Alpha occ. eigenvalues -- -1.24503 -1.03250 -0.99558 -0.89361 -0.85631 Alpha occ. eigenvalues -- -0.80660 -0.72490 -0.69697 -0.62955 -0.62329 Alpha occ. eigenvalues -- -0.60302 -0.59554 -0.58765 -0.55701 -0.53513 Alpha occ. eigenvalues -- -0.50997 -0.50801 -0.49216 -0.48997 -0.47809 Alpha occ. eigenvalues -- -0.45144 -0.44244 -0.43607 -0.40218 -0.36984 Alpha occ. eigenvalues -- -0.36586 -0.36179 Alpha virt. eigenvalues -- 0.02792 0.03386 0.03540 0.04176 0.05210 Alpha virt. eigenvalues -- 0.05560 0.05786 0.06455 0.06691 0.07804 Alpha virt. eigenvalues -- 0.08169 0.09006 0.10592 0.10832 0.10909 Alpha virt. eigenvalues -- 0.11491 0.12064 0.12182 0.12337 0.12586 Alpha virt. eigenvalues -- 0.13761 0.14286 0.14399 0.14594 0.15109 Alpha virt. eigenvalues -- 0.15342 0.16125 0.16339 0.17155 0.17439 Alpha virt. eigenvalues -- 0.17646 0.18621 0.19454 0.20192 0.20842 Alpha virt. eigenvalues -- 0.21315 0.21475 0.21954 0.22453 0.22841 Alpha virt. eigenvalues -- 0.23485 0.23743 0.24664 0.24877 0.25305 Alpha virt. eigenvalues -- 0.25653 0.25884 0.26699 0.27136 0.27768 Alpha virt. eigenvalues -- 0.28635 0.28949 0.29442 0.29984 0.30507 Alpha virt. eigenvalues -- 0.30683 0.31389 0.31767 0.31895 0.32780 Alpha virt. eigenvalues -- 0.33079 0.33758 0.34072 0.34785 0.34963 Alpha virt. eigenvalues -- 0.35991 0.36234 0.36851 0.37084 0.37431 Alpha virt. eigenvalues -- 0.38284 0.38850 0.39404 0.39750 0.40287 Alpha virt. eigenvalues -- 0.40539 0.40954 0.41700 0.42312 0.42545 Alpha virt. eigenvalues -- 0.42837 0.43518 0.43654 0.44051 0.44431 Alpha virt. eigenvalues -- 0.45081 0.45800 0.46467 0.46837 0.47389 Alpha virt. eigenvalues -- 0.47494 0.48266 0.48588 0.48988 0.49753 Alpha virt. eigenvalues -- 0.49983 0.50986 0.51379 0.51929 0.52306 Alpha virt. eigenvalues -- 0.53583 0.53957 0.54839 0.55295 0.55353 Alpha virt. eigenvalues -- 0.56124 0.56465 0.57123 0.57398 0.58236 Alpha virt. eigenvalues -- 0.59398 0.60171 0.60370 0.61306 0.61384 Alpha virt. eigenvalues -- 0.62366 0.62809 0.63962 0.65099 0.65263 Alpha virt. eigenvalues -- 0.65466 0.66716 0.67301 0.68155 0.68342 Alpha virt. eigenvalues -- 0.69444 0.71334 0.71653 0.72229 0.73310 Alpha virt. eigenvalues -- 0.73627 0.74161 0.74471 0.75375 0.76067 Alpha virt. eigenvalues -- 0.77315 0.78081 0.78544 0.78799 0.79762 Alpha virt. eigenvalues -- 0.80078 0.80467 0.81873 0.82159 0.83117 Alpha virt. eigenvalues -- 0.83345 0.84219 0.84908 0.85127 0.85560 Alpha virt. eigenvalues -- 0.86244 0.86815 0.86980 0.87402 0.87896 Alpha virt. eigenvalues -- 0.88973 0.89444 0.89865 0.90527 0.91552 Alpha virt. eigenvalues -- 0.92136 0.92568 0.93449 0.94135 0.94956 Alpha virt. eigenvalues -- 0.95858 0.96439 0.97150 0.97519 0.97895 Alpha virt. eigenvalues -- 0.98812 0.99493 0.99942 1.01190 1.01784 Alpha virt. eigenvalues -- 1.01937 1.02487 1.03589 1.04079 1.04873 Alpha virt. eigenvalues -- 1.05128 1.05314 1.06593 1.07214 1.07777 Alpha virt. eigenvalues -- 1.08640 1.09595 1.10023 1.11280 1.11712 Alpha virt. eigenvalues -- 1.12451 1.12612 1.13078 1.13558 1.14531 Alpha virt. eigenvalues -- 1.15370 1.15916 1.16467 1.17308 1.17952 Alpha virt. eigenvalues -- 1.18836 1.19257 1.19985 1.20703 1.20997 Alpha virt. eigenvalues -- 1.22335 1.22944 1.24005 1.24658 1.25741 Alpha virt. eigenvalues -- 1.27128 1.27801 1.28338 1.29047 1.30032 Alpha virt. eigenvalues -- 1.31595 1.32287 1.33072 1.33590 1.33990 Alpha virt. eigenvalues -- 1.34805 1.35446 1.36442 1.37534 1.38876 Alpha virt. eigenvalues -- 1.39670 1.40190 1.40255 1.41220 1.42641 Alpha virt. eigenvalues -- 1.43245 1.44626 1.44880 1.45442 1.47084 Alpha virt. eigenvalues -- 1.47658 1.48003 1.48744 1.49095 1.50372 Alpha virt. eigenvalues -- 1.50941 1.52397 1.53838 1.54294 1.55059 Alpha virt. eigenvalues -- 1.55668 1.56858 1.57316 1.57648 1.57932 Alpha virt. eigenvalues -- 1.58815 1.59505 1.59819 1.60152 1.60851 Alpha virt. eigenvalues -- 1.61717 1.62863 1.63889 1.64392 1.64868 Alpha virt. eigenvalues -- 1.65530 1.66764 1.66932 1.68058 1.68331 Alpha virt. eigenvalues -- 1.69264 1.70915 1.71753 1.72746 1.73032 Alpha virt. eigenvalues -- 1.73952 1.74877 1.75336 1.76539 1.77283 Alpha virt. eigenvalues -- 1.77825 1.78564 1.79685 1.79862 1.80584 Alpha virt. eigenvalues -- 1.82290 1.82723 1.83369 1.84941 1.85363 Alpha virt. eigenvalues -- 1.86655 1.87488 1.88575 1.89058 1.89859 Alpha virt. eigenvalues -- 1.90323 1.91409 1.92027 1.93402 1.94136 Alpha virt. eigenvalues -- 1.95882 1.97356 1.98053 1.99594 2.00713 Alpha virt. eigenvalues -- 2.01482 2.02224 2.02433 2.04426 2.05324 Alpha virt. eigenvalues -- 2.06271 2.07498 2.09104 2.09704 2.10453 Alpha virt. eigenvalues -- 2.11209 2.12054 2.12609 2.13354 2.14739 Alpha virt. eigenvalues -- 2.14805 2.15869 2.17375 2.18279 2.19394 Alpha virt. eigenvalues -- 2.20554 2.21308 2.22322 2.22966 2.24254 Alpha virt. eigenvalues -- 2.24889 2.26258 2.26683 2.28463 2.29407 Alpha virt. eigenvalues -- 2.30586 2.31995 2.34560 2.34851 2.35174 Alpha virt. eigenvalues -- 2.36959 2.37472 2.38990 2.40187 2.41617 Alpha virt. eigenvalues -- 2.42033 2.44089 2.45012 2.45942 2.47594 Alpha virt. eigenvalues -- 2.49246 2.49368 2.51293 2.53579 2.55893 Alpha virt. eigenvalues -- 2.57846 2.59497 2.60973 2.62641 2.63229 Alpha virt. eigenvalues -- 2.65924 2.66342 2.69006 2.70805 2.71059 Alpha virt. eigenvalues -- 2.72923 2.75026 2.77458 2.78859 2.79933 Alpha virt. eigenvalues -- 2.82554 2.85409 2.86741 2.88746 2.91252 Alpha virt. eigenvalues -- 2.92367 2.93139 2.95779 2.97225 2.99394 Alpha virt. eigenvalues -- 3.01859 3.03645 3.05656 3.06529 3.09709 Alpha virt. eigenvalues -- 3.12826 3.13387 3.15115 3.17238 3.18964 Alpha virt. eigenvalues -- 3.20716 3.23099 3.24507 3.24633 3.29334 Alpha virt. eigenvalues -- 3.29943 3.31170 3.32305 3.33700 3.34699 Alpha virt. eigenvalues -- 3.35836 3.38620 3.39374 3.42284 3.43196 Alpha virt. eigenvalues -- 3.44601 3.45043 3.46509 3.47814 3.48506 Alpha virt. eigenvalues -- 3.49200 3.50346 3.52608 3.53626 3.55052 Alpha virt. eigenvalues -- 3.56195 3.56900 3.57690 3.59718 3.61136 Alpha virt. eigenvalues -- 3.62056 3.64489 3.67008 3.67233 3.68159 Alpha virt. eigenvalues -- 3.68785 3.71130 3.72047 3.72968 3.74068 Alpha virt. eigenvalues -- 3.75259 3.75492 3.77918 3.78088 3.79051 Alpha virt. eigenvalues -- 3.81166 3.82542 3.82797 3.84555 3.86724 Alpha virt. eigenvalues -- 3.87215 3.88440 3.91631 3.92355 3.93085 Alpha virt. eigenvalues -- 3.94020 3.95520 3.97005 3.98525 4.00519 Alpha virt. eigenvalues -- 4.01355 4.03126 4.04994 4.05694 4.06262 Alpha virt. eigenvalues -- 4.07147 4.08348 4.08853 4.10283 4.12282 Alpha virt. eigenvalues -- 4.13282 4.13685 4.15434 4.17453 4.18122 Alpha virt. eigenvalues -- 4.19187 4.21874 4.23921 4.25481 4.27843 Alpha virt. eigenvalues -- 4.29993 4.30922 4.31747 4.34308 4.36141 Alpha virt. eigenvalues -- 4.36496 4.37370 4.38736 4.40320 4.42705 Alpha virt. eigenvalues -- 4.44092 4.46065 4.47319 4.48873 4.49488 Alpha virt. eigenvalues -- 4.52155 4.53671 4.54646 4.56184 4.56854 Alpha virt. eigenvalues -- 4.57737 4.59198 4.60499 4.62113 4.63691 Alpha virt. eigenvalues -- 4.65330 4.67660 4.68786 4.70294 4.72090 Alpha virt. eigenvalues -- 4.73963 4.74670 4.76847 4.77445 4.80202 Alpha virt. eigenvalues -- 4.81590 4.82845 4.84960 4.85821 4.88847 Alpha virt. eigenvalues -- 4.91392 4.92943 4.93861 4.94518 4.97036 Alpha virt. eigenvalues -- 4.98694 5.00551 5.02520 5.03325 5.04852 Alpha virt. eigenvalues -- 5.06083 5.07922 5.09682 5.11003 5.11642 Alpha virt. eigenvalues -- 5.13524 5.15753 5.17512 5.19550 5.19911 Alpha virt. eigenvalues -- 5.21991 5.22932 5.25901 5.26720 5.27424 Alpha virt. eigenvalues -- 5.29494 5.29894 5.32259 5.34983 5.36282 Alpha virt. eigenvalues -- 5.37145 5.40278 5.44293 5.45200 5.47918 Alpha virt. eigenvalues -- 5.51246 5.54619 5.54808 5.57494 5.58488 Alpha virt. eigenvalues -- 5.63221 5.63750 5.66178 5.66346 5.68313 Alpha virt. eigenvalues -- 5.74505 5.80450 5.82503 5.87877 5.88636 Alpha virt. eigenvalues -- 5.89918 5.91673 5.93449 5.94572 5.96472 Alpha virt. eigenvalues -- 5.99881 6.01886 6.04231 6.07761 6.11756 Alpha virt. eigenvalues -- 6.19194 6.20728 6.22825 6.25784 6.27297 Alpha virt. eigenvalues -- 6.28691 6.31954 6.35973 6.40387 6.41151 Alpha virt. eigenvalues -- 6.44127 6.46447 6.48903 6.52185 6.55540 Alpha virt. eigenvalues -- 6.56975 6.59497 6.61021 6.61675 6.63168 Alpha virt. eigenvalues -- 6.66110 6.69268 6.71225 6.74433 6.76170 Alpha virt. eigenvalues -- 6.77289 6.80506 6.83106 6.87991 6.91151 Alpha virt. eigenvalues -- 6.94594 6.95013 6.97248 6.99773 7.00289 Alpha virt. eigenvalues -- 7.02855 7.10615 7.13484 7.16703 7.18150 Alpha virt. eigenvalues -- 7.19529 7.23623 7.26165 7.28788 7.36720 Alpha virt. eigenvalues -- 7.40842 7.47607 7.52479 7.58597 7.72790 Alpha virt. eigenvalues -- 7.82120 7.84202 7.96230 8.18962 8.31885 Alpha virt. eigenvalues -- 8.36086 13.45380 14.98949 15.22722 15.50755 Alpha virt. eigenvalues -- 17.37864 17.53710 17.62606 18.19782 19.22886 Beta occ. eigenvalues -- -19.36488 -19.32243 -19.31915 -19.30605 -10.36211 Beta occ. eigenvalues -- -10.35828 -10.30259 -10.29256 -10.28422 -1.28084 Beta occ. eigenvalues -- -1.24502 -1.03223 -0.97138 -0.88408 -0.84831 Beta occ. eigenvalues -- -0.80549 -0.71966 -0.69478 -0.62287 -0.61435 Beta occ. eigenvalues -- -0.59808 -0.58554 -0.56102 -0.55036 -0.51910 Beta occ. eigenvalues -- -0.50845 -0.49885 -0.48917 -0.48101 -0.47522 Beta occ. eigenvalues -- -0.44144 -0.43894 -0.43121 -0.40209 -0.36283 Beta occ. eigenvalues -- -0.34944 Beta virt. eigenvalues -- -0.03254 0.02809 0.03432 0.03583 0.04183 Beta virt. eigenvalues -- 0.05273 0.05589 0.05803 0.06449 0.06733 Beta virt. eigenvalues -- 0.07922 0.08204 0.09030 0.10623 0.10855 Beta virt. eigenvalues -- 0.10945 0.11506 0.12078 0.12281 0.12396 Beta virt. eigenvalues -- 0.12671 0.13894 0.14297 0.14405 0.14726 Beta virt. eigenvalues -- 0.15123 0.15434 0.16188 0.16363 0.17214 Beta virt. eigenvalues -- 0.17601 0.17733 0.18637 0.19546 0.20238 Beta virt. eigenvalues -- 0.20961 0.21327 0.21752 0.21994 0.22484 Beta virt. eigenvalues -- 0.23495 0.23605 0.23798 0.24732 0.24973 Beta virt. eigenvalues -- 0.25422 0.25677 0.26244 0.26789 0.27236 Beta virt. eigenvalues -- 0.27793 0.28684 0.28937 0.29484 0.30054 Beta virt. eigenvalues -- 0.30659 0.30728 0.31428 0.31859 0.31998 Beta virt. eigenvalues -- 0.32831 0.33257 0.33823 0.34153 0.34838 Beta virt. eigenvalues -- 0.35011 0.36049 0.36231 0.36868 0.37155 Beta virt. eigenvalues -- 0.37461 0.38327 0.38854 0.39458 0.39770 Beta virt. eigenvalues -- 0.40310 0.40595 0.40969 0.41716 0.42354 Beta virt. eigenvalues -- 0.42574 0.42872 0.43527 0.43668 0.44093 Beta virt. eigenvalues -- 0.44478 0.45109 0.45817 0.46496 0.46914 Beta virt. eigenvalues -- 0.47388 0.47527 0.48272 0.48618 0.48995 Beta virt. eigenvalues -- 0.49780 0.50013 0.51039 0.51390 0.51940 Beta virt. eigenvalues -- 0.52325 0.53626 0.53974 0.54851 0.55314 Beta virt. eigenvalues -- 0.55367 0.56173 0.56478 0.57141 0.57424 Beta virt. eigenvalues -- 0.58260 0.59445 0.60199 0.60391 0.61337 Beta virt. eigenvalues -- 0.61593 0.62380 0.62881 0.64063 0.65162 Beta virt. eigenvalues -- 0.65288 0.65572 0.66801 0.67355 0.68190 Beta virt. eigenvalues -- 0.68360 0.69593 0.71375 0.71809 0.72273 Beta virt. eigenvalues -- 0.73352 0.73695 0.74278 0.74539 0.75412 Beta virt. eigenvalues -- 0.76113 0.77446 0.78149 0.78628 0.78903 Beta virt. eigenvalues -- 0.79833 0.80410 0.80853 0.81969 0.82286 Beta virt. eigenvalues -- 0.83182 0.83399 0.84271 0.84964 0.85179 Beta virt. eigenvalues -- 0.85717 0.86295 0.86946 0.87036 0.87465 Beta virt. eigenvalues -- 0.88002 0.89001 0.89490 0.89878 0.90567 Beta virt. eigenvalues -- 0.91607 0.92204 0.92599 0.93530 0.94187 Beta virt. eigenvalues -- 0.94986 0.95947 0.96538 0.97238 0.97622 Beta virt. eigenvalues -- 0.98057 0.98872 0.99574 0.99974 1.01229 Beta virt. eigenvalues -- 1.01797 1.02048 1.02579 1.03652 1.04172 Beta virt. eigenvalues -- 1.04886 1.05160 1.05382 1.06647 1.07283 Beta virt. eigenvalues -- 1.07876 1.08681 1.09644 1.10139 1.11286 Beta virt. eigenvalues -- 1.11764 1.12506 1.12746 1.13172 1.13629 Beta virt. eigenvalues -- 1.14545 1.15401 1.15946 1.16496 1.17341 Beta virt. eigenvalues -- 1.17958 1.18904 1.19342 1.20171 1.20726 Beta virt. eigenvalues -- 1.21024 1.22399 1.22965 1.24042 1.24679 Beta virt. eigenvalues -- 1.25802 1.27215 1.27857 1.28340 1.29066 Beta virt. eigenvalues -- 1.30052 1.31718 1.32326 1.33117 1.33708 Beta virt. eigenvalues -- 1.34026 1.34899 1.35481 1.36466 1.37600 Beta virt. eigenvalues -- 1.38932 1.39728 1.40246 1.40504 1.41281 Beta virt. eigenvalues -- 1.42700 1.43652 1.44731 1.45035 1.45486 Beta virt. eigenvalues -- 1.47170 1.47855 1.48051 1.48915 1.49153 Beta virt. eigenvalues -- 1.50577 1.51000 1.52490 1.53867 1.54319 Beta virt. eigenvalues -- 1.55229 1.55709 1.56911 1.57394 1.57742 Beta virt. eigenvalues -- 1.57963 1.58860 1.59586 1.59856 1.60214 Beta virt. eigenvalues -- 1.60963 1.61742 1.62901 1.63943 1.64474 Beta virt. eigenvalues -- 1.64958 1.65582 1.66834 1.66988 1.68147 Beta virt. eigenvalues -- 1.68405 1.69320 1.70982 1.71787 1.72816 Beta virt. eigenvalues -- 1.73083 1.74024 1.74928 1.75409 1.76585 Beta virt. eigenvalues -- 1.77426 1.77862 1.78625 1.79791 1.79974 Beta virt. eigenvalues -- 1.80691 1.82362 1.82769 1.83393 1.84988 Beta virt. eigenvalues -- 1.85428 1.86697 1.87558 1.88721 1.89109 Beta virt. eigenvalues -- 1.90018 1.90421 1.91514 1.92175 1.93477 Beta virt. eigenvalues -- 1.94254 1.96041 1.97502 1.98158 1.99706 Beta virt. eigenvalues -- 2.00933 2.01685 2.02411 2.02769 2.04672 Beta virt. eigenvalues -- 2.05589 2.06341 2.07730 2.09344 2.09948 Beta virt. eigenvalues -- 2.10726 2.11951 2.12361 2.13460 2.13609 Beta virt. eigenvalues -- 2.14966 2.15406 2.16003 2.17543 2.18493 Beta virt. eigenvalues -- 2.19571 2.20728 2.21403 2.22762 2.23245 Beta virt. eigenvalues -- 2.24672 2.25267 2.26445 2.27216 2.28906 Beta virt. eigenvalues -- 2.29951 2.30814 2.32243 2.34765 2.34990 Beta virt. eigenvalues -- 2.35293 2.37229 2.37681 2.39232 2.40291 Beta virt. eigenvalues -- 2.41941 2.42291 2.44472 2.45220 2.46124 Beta virt. eigenvalues -- 2.48000 2.49387 2.49768 2.51413 2.53635 Beta virt. eigenvalues -- 2.56159 2.57931 2.59844 2.61103 2.62784 Beta virt. eigenvalues -- 2.63492 2.66052 2.66582 2.69213 2.71125 Beta virt. eigenvalues -- 2.71220 2.73086 2.75280 2.77777 2.79056 Beta virt. eigenvalues -- 2.80255 2.82684 2.85735 2.86840 2.88977 Beta virt. eigenvalues -- 2.91451 2.92897 2.93296 2.95897 2.97353 Beta virt. eigenvalues -- 2.99608 3.02053 3.04096 3.05788 3.06854 Beta virt. eigenvalues -- 3.09935 3.12957 3.13512 3.15216 3.17311 Beta virt. eigenvalues -- 3.19211 3.20799 3.23531 3.24674 3.25217 Beta virt. eigenvalues -- 3.29637 3.30373 3.31253 3.32477 3.33859 Beta virt. eigenvalues -- 3.35122 3.35921 3.38789 3.39511 3.42531 Beta virt. eigenvalues -- 3.43429 3.44644 3.45079 3.46588 3.48023 Beta virt. eigenvalues -- 3.48594 3.49236 3.50408 3.52682 3.53664 Beta virt. eigenvalues -- 3.55139 3.56240 3.56952 3.57737 3.59764 Beta virt. eigenvalues -- 3.61154 3.62172 3.64543 3.67075 3.67308 Beta virt. eigenvalues -- 3.68232 3.68810 3.71161 3.72062 3.72991 Beta virt. eigenvalues -- 3.74120 3.75329 3.75530 3.78003 3.78147 Beta virt. eigenvalues -- 3.79106 3.81222 3.82576 3.82858 3.84614 Beta virt. eigenvalues -- 3.86750 3.87320 3.88475 3.91702 3.92392 Beta virt. eigenvalues -- 3.93193 3.94080 3.95603 3.97033 3.98576 Beta virt. eigenvalues -- 4.00593 4.01500 4.03147 4.05079 4.05803 Beta virt. eigenvalues -- 4.06297 4.07161 4.08386 4.08964 4.10376 Beta virt. eigenvalues -- 4.12337 4.13331 4.13793 4.15476 4.17544 Beta virt. eigenvalues -- 4.18278 4.19282 4.21966 4.24006 4.25604 Beta virt. eigenvalues -- 4.27912 4.30717 4.30993 4.31975 4.34689 Beta virt. eigenvalues -- 4.36244 4.36518 4.37774 4.39741 4.40426 Beta virt. eigenvalues -- 4.43484 4.44660 4.46271 4.47426 4.49055 Beta virt. eigenvalues -- 4.49725 4.52312 4.53753 4.55111 4.56254 Beta virt. eigenvalues -- 4.57236 4.57937 4.59346 4.60701 4.62173 Beta virt. eigenvalues -- 4.64206 4.65531 4.67893 4.69319 4.70513 Beta virt. eigenvalues -- 4.72186 4.74094 4.74939 4.77157 4.77472 Beta virt. eigenvalues -- 4.80503 4.81739 4.83326 4.85110 4.86042 Beta virt. eigenvalues -- 4.88991 4.91501 4.93146 4.93967 4.94739 Beta virt. eigenvalues -- 4.97104 4.98791 5.00705 5.02629 5.03374 Beta virt. eigenvalues -- 5.04903 5.06146 5.07988 5.09714 5.11149 Beta virt. eigenvalues -- 5.11655 5.13594 5.15848 5.17581 5.19618 Beta virt. eigenvalues -- 5.19939 5.22028 5.22968 5.25945 5.26772 Beta virt. eigenvalues -- 5.27481 5.29534 5.29973 5.32295 5.34999 Beta virt. eigenvalues -- 5.36303 5.37181 5.40315 5.44328 5.45222 Beta virt. eigenvalues -- 5.47968 5.51293 5.54662 5.54870 5.57535 Beta virt. eigenvalues -- 5.58555 5.63294 5.63801 5.66249 5.66706 Beta virt. eigenvalues -- 5.68349 5.75219 5.80493 5.82578 5.87934 Beta virt. eigenvalues -- 5.88860 5.90340 5.91897 5.94265 5.95462 Beta virt. eigenvalues -- 5.97202 5.99982 6.02625 6.04500 6.08219 Beta virt. eigenvalues -- 6.12221 6.20063 6.23347 6.25126 6.26237 Beta virt. eigenvalues -- 6.29820 6.30438 6.32286 6.36369 6.41222 Beta virt. eigenvalues -- 6.41511 6.45539 6.46614 6.51190 6.52282 Beta virt. eigenvalues -- 6.55843 6.57535 6.60711 6.61153 6.62752 Beta virt. eigenvalues -- 6.65153 6.66190 6.69832 6.72809 6.74884 Beta virt. eigenvalues -- 6.76740 6.82110 6.83507 6.84979 6.88293 Beta virt. eigenvalues -- 6.91915 6.95327 6.97187 6.99348 7.00297 Beta virt. eigenvalues -- 7.02379 7.03079 7.10921 7.13756 7.18539 Beta virt. eigenvalues -- 7.19268 7.21857 7.23821 7.27215 7.31459 Beta virt. eigenvalues -- 7.37676 7.41371 7.50456 7.52666 7.58676 Beta virt. eigenvalues -- 7.72800 7.82604 7.84709 7.97478 8.18967 Beta virt. eigenvalues -- 8.32905 8.36093 13.48284 15.00323 15.22725 Beta virt. eigenvalues -- 15.50800 17.37858 17.53728 17.62597 18.19796 Beta virt. eigenvalues -- 19.22887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392676 0.410004 -0.007569 -0.006381 -0.016857 -0.021575 2 C 0.410004 6.397208 0.413989 0.432357 -0.422641 -0.128068 3 H -0.007569 0.413989 0.402643 -0.008920 -0.048335 0.010645 4 H -0.006381 0.432357 -0.008920 0.372019 -0.022159 -0.012516 5 C -0.016857 -0.422641 -0.048335 -0.022159 5.886882 0.306385 6 H -0.021575 -0.128068 0.010645 -0.012516 0.306385 0.606338 7 C -0.012952 0.142481 -0.020061 0.012318 -0.104871 -0.112547 8 H -0.004640 -0.054089 -0.027278 0.001270 0.019929 -0.009318 9 H -0.011458 -0.046714 -0.002756 0.001431 0.003659 0.032605 10 C 0.010941 0.018153 0.008087 -0.001313 -0.007649 -0.008329 11 H 0.000102 0.004300 0.001713 -0.000583 0.045799 0.001407 12 C -0.000276 -0.001864 -0.001962 0.000592 -0.045900 -0.008653 13 H 0.001100 0.007441 0.000009 0.000212 -0.010046 -0.002187 14 H 0.000073 -0.004599 -0.000970 0.000164 -0.006412 -0.027185 15 H -0.000294 -0.001192 -0.000165 0.000061 -0.008033 0.001923 16 O -0.003371 0.036923 0.009543 -0.017935 -0.246497 0.022687 17 O 0.005670 0.000499 -0.002009 0.004592 -0.046351 -0.010622 18 H -0.001022 0.005903 0.001094 0.001087 -0.004594 0.003472 19 O 0.000117 -0.005772 -0.000798 -0.000020 0.005654 -0.000010 20 O 0.000031 -0.000656 -0.000174 -0.000045 0.003983 0.000314 7 8 9 10 11 12 1 H -0.012952 -0.004640 -0.011458 0.010941 0.000102 -0.000276 2 C 0.142481 -0.054089 -0.046714 0.018153 0.004300 -0.001864 3 H -0.020061 -0.027278 -0.002756 0.008087 0.001713 -0.001962 4 H 0.012318 0.001270 0.001431 -0.001313 -0.000583 0.000592 5 C -0.104871 0.019929 0.003659 -0.007649 0.045799 -0.045900 6 H -0.112547 -0.009318 0.032605 -0.008329 0.001407 -0.008653 7 C 5.961193 0.544291 0.197287 -0.221041 -0.146384 0.143014 8 H 0.544291 0.625094 -0.096235 -0.166109 -0.060553 0.040524 9 H 0.197287 -0.096235 0.720773 -0.133989 0.023346 -0.084629 10 C -0.221041 -0.166109 -0.133989 6.251761 0.340560 -0.246471 11 H -0.146384 -0.060553 0.023346 0.340560 0.738581 -0.189285 12 C 0.143014 0.040524 -0.084629 -0.246471 -0.189285 6.151356 13 H 0.011674 0.000921 -0.031672 -0.038820 -0.008080 0.398483 14 H 0.002230 0.006076 0.009060 0.074155 0.011922 0.307491 15 H 0.020089 0.004421 -0.006354 -0.122384 -0.076465 0.532389 16 O 0.038973 0.009962 -0.010678 -0.029723 -0.020780 0.021013 17 O -0.061946 -0.019776 0.014165 0.018685 0.005342 -0.002248 18 H 0.022883 0.002113 0.002909 -0.022830 -0.001572 0.003034 19 O -0.052061 0.011223 0.030176 -0.109243 -0.016467 0.071556 20 O -0.051125 -0.000283 -0.006520 -0.103139 0.085712 0.018826 13 14 15 16 17 18 1 H 0.001100 0.000073 -0.000294 -0.003371 0.005670 -0.001022 2 C 0.007441 -0.004599 -0.001192 0.036923 0.000499 0.005903 3 H 0.000009 -0.000970 -0.000165 0.009543 -0.002009 0.001094 4 H 0.000212 0.000164 0.000061 -0.017935 0.004592 0.001087 5 C -0.010046 -0.006412 -0.008033 -0.246497 -0.046351 -0.004594 6 H -0.002187 -0.027185 0.001923 0.022687 -0.010622 0.003472 7 C 0.011674 0.002230 0.020089 0.038973 -0.061946 0.022883 8 H 0.000921 0.006076 0.004421 0.009962 -0.019776 0.002113 9 H -0.031672 0.009060 -0.006354 -0.010678 0.014165 0.002909 10 C -0.038820 0.074155 -0.122384 -0.029723 0.018685 -0.022830 11 H -0.008080 0.011922 -0.076465 -0.020780 0.005342 -0.001572 12 C 0.398483 0.307491 0.532389 0.021013 -0.002248 0.003034 13 H 0.396519 -0.018408 0.001331 0.000052 -0.000550 0.000073 14 H -0.018408 0.397051 -0.037052 0.013415 -0.000545 0.000323 15 H 0.001331 -0.037052 0.453096 0.001310 -0.000100 0.000421 16 O 0.000052 0.013415 0.001310 8.844590 -0.158026 0.007913 17 O -0.000550 -0.000545 -0.000100 -0.158026 8.391541 0.173486 18 H 0.000073 0.000323 0.000421 0.007913 0.173486 0.639936 19 O 0.019915 -0.009880 0.023114 0.001831 0.002584 -0.001486 20 O 0.005115 -0.000304 -0.014028 0.001330 -0.000098 -0.000411 19 20 1 H 0.000117 0.000031 2 C -0.005772 -0.000656 3 H -0.000798 -0.000174 4 H -0.000020 -0.000045 5 C 0.005654 0.003983 6 H -0.000010 0.000314 7 C -0.052061 -0.051125 8 H 0.011223 -0.000283 9 H 0.030176 -0.006520 10 C -0.109243 -0.103139 11 H -0.016467 0.085712 12 C 0.071556 0.018826 13 H 0.019915 0.005115 14 H -0.009880 -0.000304 15 H 0.023114 -0.014028 16 O 0.001831 0.001330 17 O 0.002584 -0.000098 18 H -0.001486 -0.000411 19 O 8.576883 -0.289623 20 O -0.289623 8.752114 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000053 0.000001 -0.000157 0.000114 0.000376 -0.000035 2 C 0.000001 0.001081 -0.000486 -0.000032 -0.002645 -0.000181 3 H -0.000157 -0.000486 0.000218 -0.000471 0.000414 -0.000163 4 H 0.000114 -0.000032 -0.000471 0.000252 0.000423 -0.000355 5 C 0.000376 -0.002645 0.000414 0.000423 0.002398 0.001351 6 H -0.000035 -0.000181 -0.000163 -0.000355 0.001351 -0.001132 7 C -0.000555 0.003189 -0.000004 0.000011 -0.012883 -0.000579 8 H -0.001185 -0.000510 0.002429 -0.000213 -0.003159 0.000581 9 H 0.001455 -0.000999 -0.000956 0.000246 0.007310 0.000866 10 C 0.000269 0.001539 -0.001014 0.000113 0.006415 0.001006 11 H 0.000076 0.000124 0.000031 0.000013 -0.002104 0.000750 12 C -0.000242 -0.001348 -0.000295 0.000001 0.003342 -0.001693 13 H -0.000026 -0.000245 -0.000062 -0.000015 0.000039 -0.000143 14 H -0.000033 0.000235 0.000055 0.000009 -0.000640 0.000016 15 H -0.000012 -0.000112 -0.000030 0.000000 0.001226 -0.000208 16 O 0.000028 0.000118 0.000155 -0.000168 -0.001899 -0.000097 17 O -0.000028 0.000047 0.000179 0.000045 -0.000071 0.000167 18 H -0.000003 -0.000018 -0.000107 -0.000010 0.000760 -0.000115 19 O -0.000070 0.000200 0.000247 0.000036 -0.001713 0.000065 20 O 0.000011 -0.000041 -0.000016 -0.000014 0.000464 0.000112 7 8 9 10 11 12 1 H -0.000555 -0.001185 0.001455 0.000269 0.000076 -0.000242 2 C 0.003189 -0.000510 -0.000999 0.001539 0.000124 -0.001348 3 H -0.000004 0.002429 -0.000956 -0.001014 0.000031 -0.000295 4 H 0.000011 -0.000213 0.000246 0.000113 0.000013 0.000001 5 C -0.012883 -0.003159 0.007310 0.006415 -0.002104 0.003342 6 H -0.000579 0.000581 0.000866 0.001006 0.000750 -0.001693 7 C 0.053306 0.024595 -0.026630 -0.039700 -0.009822 -0.002226 8 H 0.024595 0.038362 -0.029090 -0.036779 -0.004554 0.002359 9 H -0.026630 -0.029090 0.030449 0.012395 0.000323 0.003990 10 C -0.039700 -0.036779 0.012395 0.013728 0.007085 0.021011 11 H -0.009822 -0.004554 0.000323 0.007085 0.006329 0.009136 12 C -0.002226 0.002359 0.003990 0.021011 0.009136 -0.007775 13 H 0.001141 -0.000549 0.002603 0.002273 0.001349 -0.006282 14 H 0.001970 0.000563 -0.001618 -0.008598 -0.003826 0.009231 15 H -0.003074 -0.000035 0.000769 0.015090 0.005229 -0.010258 16 O 0.002158 0.001070 -0.000867 -0.001491 -0.000243 0.000185 17 O 0.000046 -0.000015 -0.000215 0.000105 -0.000375 0.000235 18 H -0.000564 -0.000132 0.000187 -0.000023 0.000262 -0.000327 19 O 0.026579 0.009388 0.000788 -0.020250 -0.009762 -0.014581 20 O -0.010149 -0.002054 -0.000338 0.014377 0.001387 0.001608 13 14 15 16 17 18 1 H -0.000026 -0.000033 -0.000012 0.000028 -0.000028 -0.000003 2 C -0.000245 0.000235 -0.000112 0.000118 0.000047 -0.000018 3 H -0.000062 0.000055 -0.000030 0.000155 0.000179 -0.000107 4 H -0.000015 0.000009 0.000000 -0.000168 0.000045 -0.000010 5 C 0.000039 -0.000640 0.001226 -0.001899 -0.000071 0.000760 6 H -0.000143 0.000016 -0.000208 -0.000097 0.000167 -0.000115 7 C 0.001141 0.001970 -0.003074 0.002158 0.000046 -0.000564 8 H -0.000549 0.000563 -0.000035 0.001070 -0.000015 -0.000132 9 H 0.002603 -0.001618 0.000769 -0.000867 -0.000215 0.000187 10 C 0.002273 -0.008598 0.015090 -0.001491 0.000105 -0.000023 11 H 0.001349 -0.003826 0.005229 -0.000243 -0.000375 0.000262 12 C -0.006282 0.009231 -0.010258 0.000185 0.000235 -0.000327 13 H 0.000872 0.001054 -0.001348 -0.000110 0.000037 0.000003 14 H 0.001054 -0.005283 0.005532 0.000291 -0.000073 -0.000013 15 H -0.001348 0.005532 -0.011553 -0.000090 0.000070 -0.000013 16 O -0.000110 0.000291 -0.000090 0.000367 0.000140 0.000092 17 O 0.000037 -0.000073 0.000070 0.000140 -0.000180 0.000343 18 H 0.000003 -0.000013 -0.000013 0.000092 0.000343 -0.000609 19 O 0.003942 0.000640 -0.007130 0.000213 -0.000246 0.000097 20 O -0.004102 0.001041 0.003115 -0.000053 0.000000 0.000144 19 20 1 H -0.000070 0.000011 2 C 0.000200 -0.000041 3 H 0.000247 -0.000016 4 H 0.000036 -0.000014 5 C -0.001713 0.000464 6 H 0.000065 0.000112 7 C 0.026579 -0.010149 8 H 0.009388 -0.002054 9 H 0.000788 -0.000338 10 C -0.020250 0.014377 11 H -0.009762 0.001387 12 C -0.014581 0.001608 13 H 0.003942 -0.004102 14 H 0.000640 0.001041 15 H -0.007130 0.003115 16 O 0.000213 -0.000053 17 O -0.000246 0.000000 18 H 0.000097 0.000144 19 O 0.465840 -0.165070 20 O -0.165070 0.869148 Mulliken charges and spin densities: 1 2 1 H 0.265681 0.000038 2 C -1.203665 -0.000083 3 H 0.273273 -0.000032 4 H 0.243768 -0.000014 5 C 0.718052 -0.000595 6 H 0.355233 0.000212 7 C -0.313445 0.006808 8 H 0.172458 0.001071 9 H 0.395596 0.000668 10 C 0.488697 -0.012451 11 H 0.261386 0.001408 12 C -1.106991 0.006070 13 H 0.266918 0.000430 14 H 0.283396 0.000555 15 H 0.227913 -0.002833 16 O -0.522534 -0.000201 17 O -0.314294 0.000212 18 H 0.167266 -0.000045 19 O -0.257693 0.289212 20 O -0.401018 0.709571 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.420942 -0.000091 5 C 1.073285 -0.000384 7 C 0.254609 0.008548 10 C 0.750083 -0.011042 12 C -0.328764 0.004221 16 O -0.522534 -0.000201 17 O -0.147028 0.000167 19 O -0.257693 0.289212 20 O -0.401018 0.709571 Electronic spatial extent (au): = 1526.6803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3503 Y= -1.4806 Z= 0.3900 Tot= 2.0415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8278 YY= -49.9304 ZZ= -55.6907 XY= 0.6008 XZ= 4.7909 YZ= 0.0179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0115 YY= 7.8859 ZZ= 2.1256 XY= 0.6008 XZ= 4.7909 YZ= 0.0179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9863 YYY= 20.7826 ZZZ= -0.0335 XYY= 1.5709 XXY= -15.9424 XXZ= 4.9498 XZZ= 2.1057 YZZ= 2.2304 YYZ= 1.5924 XYZ= 1.5201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1402.1717 YYYY= -299.4275 ZZZZ= -255.8273 XXXY= -10.5904 XXXZ= 15.5400 YYYX= -10.6595 YYYZ= 10.4733 ZZZX= -9.1986 ZZZY= -1.8901 XXYY= -285.7175 XXZZ= -265.3479 YYZZ= -96.0485 XXYZ= -2.3953 YYXZ= -6.7573 ZZXY= -1.2119 N-N= 4.962930487057D+02 E-N=-2.159329175409D+03 KE= 4.950173707979D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.02042 0.00729 0.00681 2 C(13) -0.00009 -0.10230 -0.03650 -0.03412 3 H(1) 0.00000 0.00329 0.00117 0.00110 4 H(1) 0.00000 -0.01771 -0.00632 -0.00591 5 C(13) -0.00063 -0.70565 -0.25179 -0.23538 6 H(1) 0.00005 0.22439 0.08007 0.07485 7 C(13) 0.00060 0.67905 0.24230 0.22651 8 H(1) -0.00007 -0.30162 -0.10763 -0.10061 9 H(1) -0.00012 -0.52508 -0.18736 -0.17515 10 C(13) -0.01028 -11.56150 -4.12543 -3.85650 11 H(1) 0.00293 13.11025 4.67806 4.37311 12 C(13) 0.00504 5.66273 2.02060 1.88888 13 H(1) -0.00019 -0.84826 -0.30268 -0.28295 14 H(1) -0.00011 -0.49915 -0.17811 -0.16650 15 H(1) -0.00032 -1.44502 -0.51562 -0.48201 16 O(17) 0.00032 -0.19544 -0.06974 -0.06519 17 O(17) 0.00000 0.00019 0.00007 0.00006 18 H(1) 0.00000 -0.01816 -0.00648 -0.00606 19 O(17) 0.04014 -24.33311 -8.68266 -8.11665 20 O(17) 0.03942 -23.89609 -8.52672 -7.97088 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001135 -0.000393 -0.000741 2 Atom 0.001467 -0.000634 -0.000833 3 Atom 0.001535 -0.000775 -0.000760 4 Atom 0.000987 -0.000444 -0.000543 5 Atom 0.002310 -0.001022 -0.001289 6 Atom 0.001879 -0.000816 -0.001063 7 Atom 0.008439 -0.002222 -0.006217 8 Atom 0.008752 -0.004913 -0.003838 9 Atom 0.004245 -0.000290 -0.003955 10 Atom 0.009950 -0.010021 0.000071 11 Atom 0.010222 -0.009996 -0.000225 12 Atom -0.007069 -0.004561 0.011630 13 Atom -0.003516 0.005875 -0.002359 14 Atom 0.000490 -0.002147 0.001657 15 Atom -0.005352 -0.002020 0.007372 16 Atom 0.002669 -0.001577 -0.001093 17 Atom 0.002388 -0.001070 -0.001318 18 Atom 0.002352 -0.000867 -0.001485 19 Atom -0.400503 1.020362 -0.619859 20 Atom -0.782425 1.885555 -1.103129 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000856 0.000272 0.000102 2 Atom 0.000549 -0.000050 -0.000009 3 Atom 0.000263 0.000399 0.000058 4 Atom 0.000362 -0.000091 -0.000027 5 Atom 0.001098 -0.000314 -0.000167 6 Atom 0.001389 -0.001107 -0.000460 7 Atom 0.005793 -0.000142 0.000354 8 Atom 0.000400 0.003895 -0.000017 9 Atom 0.005650 0.001940 0.001215 10 Atom 0.006591 -0.010029 -0.004357 11 Atom -0.003007 -0.012514 0.003027 12 Atom -0.000632 0.004540 -0.017376 13 Atom 0.003477 -0.001955 -0.004672 14 Atom 0.001925 -0.003938 -0.002829 15 Atom 0.003915 -0.003300 -0.009768 16 Atom -0.000099 -0.001554 0.000074 17 Atom -0.000734 -0.000598 0.000102 18 Atom -0.001745 -0.000877 0.000439 19 Atom -0.876459 0.244750 -0.618564 20 Atom -1.592463 0.521789 -1.150609 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.424 -0.151 -0.142 -0.3652 0.5958 0.7153 1 H(1) Bbb -0.0008 -0.405 -0.145 -0.135 -0.2148 0.6937 -0.6875 Bcc 0.0016 0.829 0.296 0.277 0.9058 0.4047 0.1254 Baa -0.0008 -0.112 -0.040 -0.037 0.0329 -0.0478 0.9983 2 C(13) Bbb -0.0008 -0.103 -0.037 -0.034 -0.2369 0.9700 0.0543 Bcc 0.0016 0.215 0.077 0.072 0.9710 0.2383 -0.0206 Baa -0.0008 -0.445 -0.159 -0.148 -0.1052 -0.4199 0.9014 3 H(1) Bbb -0.0008 -0.426 -0.152 -0.142 -0.1697 0.9008 0.3998 Bcc 0.0016 0.871 0.311 0.291 0.9799 0.1109 0.1660 Baa -0.0005 -0.293 -0.105 -0.098 -0.0059 0.2664 0.9638 4 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 -0.2388 0.9356 -0.2601 Bcc 0.0011 0.576 0.205 0.192 0.9710 0.2317 -0.0581 Baa -0.0014 -0.189 -0.067 -0.063 -0.1728 0.7634 0.6224 5 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 0.2460 -0.5784 0.7777 Bcc 0.0027 0.358 0.128 0.120 0.9537 0.2876 -0.0878 Baa -0.0014 -0.765 -0.273 -0.255 0.3567 -0.1116 0.9275 6 H(1) Bbb -0.0014 -0.748 -0.267 -0.249 -0.3122 0.9215 0.2309 Bcc 0.0028 1.513 0.540 0.505 0.8805 0.3720 -0.2938 Baa -0.0063 -0.847 -0.302 -0.282 0.0956 -0.2197 0.9709 7 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 -0.3903 0.8890 0.2396 Bcc 0.0110 1.474 0.526 0.492 0.9157 0.4018 0.0007 Baa -0.0051 -2.700 -0.963 -0.901 -0.2184 0.6744 0.7053 8 H(1) Bbb -0.0048 -2.566 -0.915 -0.856 0.1662 0.7379 -0.6541 Bcc 0.0099 5.266 1.879 1.756 0.9616 0.0257 0.2732 Baa -0.0044 -2.346 -0.837 -0.783 -0.2932 0.1229 0.9481 9 H(1) Bbb -0.0041 -2.182 -0.779 -0.728 -0.4992 0.8261 -0.2615 Bcc 0.0085 4.528 1.616 1.510 0.8154 0.5500 0.1809 Baa -0.0122 -1.640 -0.585 -0.547 -0.2090 0.9629 0.1707 10 C(13) Bbb -0.0062 -0.827 -0.295 -0.276 0.5378 -0.0326 0.8425 Bcc 0.0184 2.467 0.880 0.823 0.8168 0.2679 -0.5110 Baa -0.0109 -5.816 -2.075 -1.940 -0.0781 0.9313 -0.3557 11 H(1) Bbb -0.0083 -4.407 -1.572 -1.470 0.5650 0.3353 0.7539 Bcc 0.0192 10.222 3.648 3.410 0.8214 -0.1421 -0.5524 Baa -0.0161 -2.155 -0.769 -0.719 -0.2178 0.8102 0.5441 12 C(13) Bbb -0.0072 -0.969 -0.346 -0.323 0.9664 0.2570 0.0042 Bcc 0.0233 3.124 1.115 1.042 0.1365 -0.5268 0.8390 Baa -0.0050 -2.655 -0.947 -0.886 0.7976 0.0041 0.6032 13 H(1) Bbb -0.0042 -2.267 -0.809 -0.756 -0.5245 0.4986 0.6902 Bcc 0.0092 4.922 1.756 1.642 0.2979 0.8668 -0.3998 Baa -0.0037 -1.959 -0.699 -0.653 0.1119 0.8410 0.5293 14 H(1) Bbb -0.0027 -1.460 -0.521 -0.487 0.7958 -0.3948 0.4591 Bcc 0.0064 3.419 1.220 1.140 -0.5951 -0.3699 0.7135 Baa -0.0091 -4.841 -1.727 -1.615 -0.5014 0.7843 0.3653 15 H(1) Bbb -0.0056 -3.006 -1.073 -1.003 0.8320 0.3212 0.4523 Bcc 0.0147 7.847 2.800 2.617 -0.2374 -0.5307 0.8136 Baa -0.0017 0.121 0.043 0.040 0.3040 -0.3829 0.8723 16 O(17) Bbb -0.0016 0.113 0.040 0.038 0.1511 0.9235 0.3527 Bcc 0.0032 -0.234 -0.083 -0.078 0.9406 -0.0246 -0.3386 Baa -0.0014 0.102 0.036 0.034 0.1669 0.0633 0.9839 17 O(17) Bbb -0.0012 0.088 0.031 0.029 0.1836 0.9785 -0.0941 Bcc 0.0026 -0.190 -0.068 -0.063 0.9687 -0.1963 -0.1517 Baa -0.0017 -0.915 -0.326 -0.305 -0.0495 -0.5383 0.8413 18 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 0.4400 0.7444 0.5022 Bcc 0.0033 1.770 0.631 0.590 0.8966 -0.3950 -0.2000 Baa -0.8603 62.248 22.212 20.764 0.5664 0.4835 0.6674 19 O(17) Bbb -0.7734 55.965 19.970 18.668 0.7160 0.1122 -0.6890 Bcc 1.6337 -118.212 -42.181 -39.431 -0.4080 0.8681 -0.2826 Baa -1.5303 110.728 39.510 36.935 0.8203 0.4847 0.3035 20 O(17) Bbb -1.4861 107.534 38.371 35.869 -0.4052 0.1180 0.9066 Bcc 3.0164 -218.262 -77.881 -72.804 -0.4036 0.8667 -0.2932 --------------------------------------------------------------------------------- 1\1\GINC-NODE355\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.409286 4902,-1.8329972811,-1.3524576268\C,-2.589773802,-0.9266798557,-0.77444 51686\H,-2.7746762427,-0.107458282,-1.4671094485\H,-3.4785333278,-1.07 4666177,-0.1636110306\C,-1.3911874937,-0.6257872602,0.1068016407\H,-1. 2412940944,-1.4538085594,0.8038764606\C,-0.1204596706,-0.3981709956,-0 .7040386791\H,-0.2925519794,0.4073969853,-1.4188146993\H,0.0839593074, -1.3022023715,-1.2817833418\C,1.0942088765,-0.0638975143,0.1423147449\ H,0.9501693559,0.869734088,0.6860392855\C,1.5378691992,-1.1564502477,1 .0899813697\H,1.6535830098,-2.1039032967,0.5624640159\H,0.8023649914,- 1.2827071289,1.8832423684\H,2.4867314439,-0.8863985038,1.5490869659\O, -1.6524919832,0.44077954,1.0170400633\O,-1.9292389866,1.6236879117,0.2 659014101\H,-1.1985527892,2.1903266505,0.5310390958\O,2.1580913457,0.2 021282336,-0.8236049682\O,3.1672103298,0.8165430646,-0.2825684578\\Ver sion=EM64L-G09RevD.01\State=2-A\HF=-497.8651489\S2=0.754606\S2-1=0.\S2 A=0.750014\RMSD=2.683e-09\RMSF=1.048e-05\Dipole=-0.5199198,-0.6000468, 0.1213497\Quadrupole=-7.36297,5.8466887,1.5162813,-0.0034618,3.6814915 ,0.3503881\PG=C01 [X(C5H11O4)]\\@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 2 days 20 hours 43 minutes 43.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 07:42:38 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-r051.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.4092864902,-1.8329972811,-1.3524576268 C,0,-2.589773802,-0.9266798557,-0.7744451686 H,0,-2.7746762427,-0.107458282,-1.4671094485 H,0,-3.4785333278,-1.074666177,-0.1636110306 C,0,-1.3911874937,-0.6257872602,0.1068016407 H,0,-1.2412940944,-1.4538085594,0.8038764606 C,0,-0.1204596706,-0.3981709956,-0.7040386791 H,0,-0.2925519794,0.4073969853,-1.4188146993 H,0,0.0839593074,-1.3022023715,-1.2817833418 C,0,1.0942088765,-0.0638975143,0.1423147449 H,0,0.9501693559,0.869734088,0.6860392855 C,0,1.5378691992,-1.1564502477,1.0899813697 H,0,1.6535830098,-2.1039032967,0.5624640159 H,0,0.8023649914,-1.2827071289,1.8832423684 H,0,2.4867314439,-0.8863985038,1.5490869659 O,0,-1.6524919832,0.44077954,1.0170400633 O,0,-1.9292389866,1.6236879117,0.2659014101 H,0,-1.1985527892,2.1903266505,0.5310390958 O,0,2.1580913457,0.2021282336,-0.8236049682 O,0,3.1672103298,0.8165430646,-0.2825684578 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5178 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5245 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4263 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0906 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5177 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.09 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5128 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4614 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0881 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4283 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9619 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2994 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4475 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6465 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.9966 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7038 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7548 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2366 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.1773 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.2734 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.9684 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.7614 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.6414 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.3642 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.1075 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.2874 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 113.7905 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.1117 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.2128 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.1171 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.1659 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.1491 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 104.7229 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.1743 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.6639 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.3912 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.8264 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.9947 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 109.9257 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.8598 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0973 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0803 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.6136 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.2872 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.0999 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -61.2553 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 60.7018 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -171.8108 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.8762 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.1667 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 68.3207 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 58.5318 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.5111 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -52.0237 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 56.488 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -59.7717 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 178.7187 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 178.1119 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 61.8522 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -59.6574 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -70.7884 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 172.9519 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 51.4423 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -61.9292 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -177.7911 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 65.5096 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -62.5583 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 63.6224 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -176.2051 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 59.6144 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -174.2049 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -54.0325 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 176.3945 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -57.4248 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 62.7476 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 51.4501 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -68.9773 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 172.129 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 178.1376 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 57.7102 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -61.1835 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -66.1238 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 173.4488 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 54.5551 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 164.1934 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 46.7153 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -71.8669 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -116.5057 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 -2.409286 -1.832997 -1.352458 2 6 0 -2.589774 -0.926680 -0.774445 3 1 0 -2.774676 -0.107458 -1.467109 4 1 0 -3.478533 -1.074666 -0.163611 5 6 0 -1.391187 -0.625787 0.106802 6 1 0 -1.241294 -1.453809 0.803876 7 6 0 -0.120460 -0.398171 -0.704039 8 1 0 -0.292552 0.407397 -1.418815 9 1 0 0.083959 -1.302202 -1.281783 10 6 0 1.094209 -0.063898 0.142315 11 1 0 0.950169 0.869734 0.686039 12 6 0 1.537869 -1.156450 1.089981 13 1 0 1.653583 -2.103903 0.562464 14 1 0 0.802365 -1.282707 1.883242 15 1 0 2.486731 -0.886399 1.549087 16 8 0 -1.652492 0.440780 1.017040 17 8 0 -1.929239 1.623688 0.265901 18 1 0 -1.198553 2.190327 0.531039 19 8 0 2.158091 0.202128 -0.823605 20 8 0 3.167210 0.816543 -0.282568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089993 0.000000 3 H 1.767524 1.088621 0.000000 4 H 1.769664 1.088537 1.769185 0.000000 5 C 2.150191 1.517808 2.158681 2.152122 0.000000 6 H 2.481485 2.141813 3.053080 2.466783 1.092703 7 C 2.778111 2.526221 2.776987 3.467905 1.524474 8 H 3.082910 2.733533 2.535419 3.731290 2.145221 9 H 2.550101 2.747227 3.103797 3.740780 2.135829 10 C 4.199826 3.893144 4.190515 4.693103 2.548367 11 H 4.769295 4.229813 4.411964 4.910805 2.837966 12 C 4.690763 4.535010 5.122221 5.171313 3.134903 13 H 4.499691 4.602093 5.264451 5.284424 3.415126 14 H 4.592089 4.323964 5.039969 4.749629 2.898096 15 H 5.769402 5.583129 6.114458 6.209119 4.145644 16 O 3.370062 2.440873 2.780443 2.650460 1.426317 17 O 3.846843 2.832491 2.591324 3.141004 2.318394 18 H 4.604408 3.654520 3.428787 4.042404 2.854397 19 O 5.028157 4.880456 4.984189 5.816987 3.761447 20 O 6.265943 6.035200 6.128861 6.910625 4.796970 6 7 8 9 10 6 H 0.000000 7 C 2.155098 0.000000 8 H 3.050337 1.090624 0.000000 9 H 2.475734 1.092176 1.755924 0.000000 10 C 2.797158 1.517720 2.140642 2.140574 0.000000 11 H 3.196130 2.164751 2.487674 3.056134 1.089978 12 C 2.809631 2.558036 3.477085 2.785743 1.512805 13 H 2.976780 2.767811 3.744267 2.551018 2.156629 14 H 2.317509 2.885833 3.867671 3.245593 2.145110 15 H 3.843887 3.480285 4.266938 3.736313 2.143510 16 O 1.950381 2.452157 2.789971 3.367171 2.926467 17 O 3.199011 2.881038 2.645066 3.874162 3.464745 18 H 3.654585 3.063988 2.793135 4.138710 3.238733 19 O 4.116630 2.359333 2.530230 2.602876 1.461375 20 O 5.076393 3.530148 3.664480 3.872202 2.291950 11 12 13 14 15 11 H 0.000000 12 C 2.148018 0.000000 13 H 3.058199 1.090565 0.000000 14 H 2.467417 1.089114 1.772961 0.000000 15 H 2.487946 1.088139 1.774790 1.762331 0.000000 16 O 2.658460 3.568595 4.196687 3.122024 4.379229 17 O 3.005986 4.519858 5.178755 4.304020 5.239074 18 H 2.526855 4.359052 5.155199 4.230141 4.907543 19 O 2.045434 2.427390 2.737425 3.371906 2.631076 20 O 2.419980 2.903678 3.396197 3.832764 2.591915 16 17 18 19 20 16 O 0.000000 17 O 1.428310 0.000000 18 H 1.871676 0.961915 0.000000 19 O 4.238570 4.462525 4.129776 0.000000 20 O 5.005968 5.189036 4.648562 1.299441 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 -2.419550 -1.866559 -1.274181 2 6 0 -2.591522 -0.921794 -0.758496 3 1 0 -2.754700 -0.146535 -1.505117 4 1 0 -3.489620 -1.015547 -0.150597 5 6 0 -1.398323 -0.583332 0.116411 6 1 0 -1.270344 -1.366527 0.867562 7 6 0 -0.114696 -0.429225 -0.691409 8 1 0 -0.265040 0.330768 -1.459046 9 1 0 0.081238 -1.372073 -1.206674 10 6 0 1.095543 -0.059984 0.146718 11 1 0 0.960863 0.909222 0.626877 12 6 0 1.509914 -1.095491 1.168774 13 1 0 1.615856 -2.076981 0.705326 14 1 0 0.763297 -1.158135 1.959223 15 1 0 2.457796 -0.811289 1.621316 16 8 0 -1.652251 0.544225 0.952182 17 8 0 -1.900501 1.680013 0.122466 18 1 0 -1.163554 2.250991 0.359476 19 8 0 2.174799 0.125651 -0.820941 20 8 0 3.187735 0.757813 -0.308226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7667657 0.8467442 0.7950420 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 496.3054965433 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 = 496.2930487057 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r051.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) = -497.865148878 A.U. after 1 cycles NFock= 1 Conv=0.22D-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 0.85100121D+02 **** Warning!!: The largest beta MO coefficient is 0.85575697D+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= 6.14D+01 1.23D+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= 9.49D+00 3.98D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.62D-01 1.26D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-02 9.09D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.94D-04 1.08D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.94D-06 1.15D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-08 1.22D-05. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.14D-10 1.48D-06. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-12 1.18D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.03D-14 1.10D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 470 with 63 vectors. Isotropic polarizability for W= 0.000000 82.87 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 -- -19.37381 -19.32285 -19.32244 -19.31915 -10.36177 Alpha occ. eigenvalues -- -10.35826 -10.30261 -10.29281 -10.28422 -1.30931 Alpha occ. eigenvalues -- -1.24503 -1.03250 -0.99558 -0.89361 -0.85631 Alpha occ. eigenvalues -- -0.80660 -0.72490 -0.69697 -0.62955 -0.62329 Alpha occ. eigenvalues -- -0.60302 -0.59554 -0.58765 -0.55701 -0.53513 Alpha occ. eigenvalues -- -0.50997 -0.50801 -0.49216 -0.48997 -0.47809 Alpha occ. eigenvalues -- -0.45144 -0.44244 -0.43607 -0.40218 -0.36984 Alpha occ. eigenvalues -- -0.36586 -0.36179 Alpha virt. eigenvalues -- 0.02792 0.03386 0.03540 0.04176 0.05210 Alpha virt. eigenvalues -- 0.05560 0.05786 0.06455 0.06691 0.07804 Alpha virt. eigenvalues -- 0.08169 0.09006 0.10592 0.10832 0.10909 Alpha virt. eigenvalues -- 0.11491 0.12064 0.12182 0.12337 0.12586 Alpha virt. eigenvalues -- 0.13761 0.14286 0.14399 0.14594 0.15109 Alpha virt. eigenvalues -- 0.15342 0.16125 0.16339 0.17155 0.17439 Alpha virt. eigenvalues -- 0.17646 0.18621 0.19454 0.20192 0.20842 Alpha virt. eigenvalues -- 0.21315 0.21475 0.21954 0.22453 0.22841 Alpha virt. eigenvalues -- 0.23485 0.23743 0.24664 0.24877 0.25305 Alpha virt. eigenvalues -- 0.25653 0.25884 0.26699 0.27136 0.27768 Alpha virt. eigenvalues -- 0.28635 0.28949 0.29442 0.29984 0.30507 Alpha virt. eigenvalues -- 0.30683 0.31389 0.31767 0.31895 0.32780 Alpha virt. eigenvalues -- 0.33079 0.33758 0.34072 0.34785 0.34963 Alpha virt. eigenvalues -- 0.35991 0.36234 0.36851 0.37084 0.37431 Alpha virt. eigenvalues -- 0.38284 0.38850 0.39404 0.39750 0.40287 Alpha virt. eigenvalues -- 0.40539 0.40954 0.41700 0.42312 0.42545 Alpha virt. eigenvalues -- 0.42837 0.43518 0.43654 0.44051 0.44431 Alpha virt. eigenvalues -- 0.45081 0.45800 0.46467 0.46837 0.47389 Alpha virt. eigenvalues -- 0.47494 0.48266 0.48588 0.48988 0.49753 Alpha virt. eigenvalues -- 0.49983 0.50986 0.51379 0.51929 0.52306 Alpha virt. eigenvalues -- 0.53583 0.53957 0.54839 0.55295 0.55353 Alpha virt. eigenvalues -- 0.56124 0.56465 0.57123 0.57398 0.58236 Alpha virt. eigenvalues -- 0.59398 0.60171 0.60370 0.61306 0.61384 Alpha virt. eigenvalues -- 0.62366 0.62809 0.63962 0.65099 0.65263 Alpha virt. eigenvalues -- 0.65466 0.66716 0.67301 0.68155 0.68342 Alpha virt. eigenvalues -- 0.69444 0.71334 0.71653 0.72229 0.73310 Alpha virt. eigenvalues -- 0.73627 0.74161 0.74471 0.75375 0.76067 Alpha virt. eigenvalues -- 0.77315 0.78081 0.78544 0.78799 0.79762 Alpha virt. eigenvalues -- 0.80078 0.80467 0.81873 0.82159 0.83117 Alpha virt. eigenvalues -- 0.83345 0.84219 0.84908 0.85127 0.85560 Alpha virt. eigenvalues -- 0.86244 0.86815 0.86980 0.87402 0.87896 Alpha virt. eigenvalues -- 0.88973 0.89444 0.89865 0.90527 0.91552 Alpha virt. eigenvalues -- 0.92136 0.92568 0.93449 0.94135 0.94956 Alpha virt. eigenvalues -- 0.95858 0.96439 0.97150 0.97519 0.97895 Alpha virt. eigenvalues -- 0.98812 0.99493 0.99942 1.01190 1.01784 Alpha virt. eigenvalues -- 1.01937 1.02487 1.03589 1.04079 1.04873 Alpha virt. eigenvalues -- 1.05128 1.05314 1.06593 1.07214 1.07777 Alpha virt. eigenvalues -- 1.08640 1.09595 1.10023 1.11280 1.11712 Alpha virt. eigenvalues -- 1.12451 1.12612 1.13078 1.13558 1.14531 Alpha virt. eigenvalues -- 1.15370 1.15916 1.16467 1.17308 1.17952 Alpha virt. eigenvalues -- 1.18836 1.19257 1.19985 1.20703 1.20997 Alpha virt. eigenvalues -- 1.22335 1.22944 1.24005 1.24658 1.25741 Alpha virt. eigenvalues -- 1.27128 1.27801 1.28338 1.29047 1.30032 Alpha virt. eigenvalues -- 1.31595 1.32287 1.33072 1.33590 1.33990 Alpha virt. eigenvalues -- 1.34805 1.35446 1.36442 1.37534 1.38876 Alpha virt. eigenvalues -- 1.39670 1.40190 1.40255 1.41220 1.42641 Alpha virt. eigenvalues -- 1.43245 1.44626 1.44880 1.45442 1.47084 Alpha virt. eigenvalues -- 1.47658 1.48003 1.48744 1.49095 1.50372 Alpha virt. eigenvalues -- 1.50941 1.52397 1.53838 1.54294 1.55059 Alpha virt. eigenvalues -- 1.55668 1.56858 1.57316 1.57648 1.57932 Alpha virt. eigenvalues -- 1.58815 1.59505 1.59819 1.60152 1.60851 Alpha virt. eigenvalues -- 1.61717 1.62863 1.63889 1.64392 1.64868 Alpha virt. eigenvalues -- 1.65530 1.66764 1.66932 1.68058 1.68331 Alpha virt. eigenvalues -- 1.69264 1.70915 1.71753 1.72746 1.73032 Alpha virt. eigenvalues -- 1.73952 1.74877 1.75336 1.76539 1.77283 Alpha virt. eigenvalues -- 1.77825 1.78564 1.79685 1.79862 1.80584 Alpha virt. eigenvalues -- 1.82290 1.82723 1.83369 1.84941 1.85363 Alpha virt. eigenvalues -- 1.86655 1.87488 1.88575 1.89058 1.89859 Alpha virt. eigenvalues -- 1.90323 1.91409 1.92027 1.93402 1.94136 Alpha virt. eigenvalues -- 1.95882 1.97356 1.98053 1.99594 2.00713 Alpha virt. eigenvalues -- 2.01482 2.02224 2.02433 2.04426 2.05324 Alpha virt. eigenvalues -- 2.06271 2.07498 2.09104 2.09704 2.10453 Alpha virt. eigenvalues -- 2.11209 2.12054 2.12609 2.13354 2.14739 Alpha virt. eigenvalues -- 2.14805 2.15869 2.17375 2.18279 2.19394 Alpha virt. eigenvalues -- 2.20554 2.21308 2.22322 2.22966 2.24254 Alpha virt. eigenvalues -- 2.24889 2.26258 2.26683 2.28463 2.29407 Alpha virt. eigenvalues -- 2.30586 2.31995 2.34560 2.34851 2.35174 Alpha virt. eigenvalues -- 2.36959 2.37472 2.38990 2.40187 2.41617 Alpha virt. eigenvalues -- 2.42033 2.44089 2.45012 2.45942 2.47594 Alpha virt. eigenvalues -- 2.49246 2.49368 2.51293 2.53579 2.55893 Alpha virt. eigenvalues -- 2.57846 2.59497 2.60973 2.62641 2.63229 Alpha virt. eigenvalues -- 2.65924 2.66342 2.69006 2.70805 2.71059 Alpha virt. eigenvalues -- 2.72923 2.75026 2.77458 2.78859 2.79933 Alpha virt. eigenvalues -- 2.82554 2.85409 2.86741 2.88746 2.91252 Alpha virt. eigenvalues -- 2.92367 2.93139 2.95779 2.97225 2.99394 Alpha virt. eigenvalues -- 3.01859 3.03645 3.05656 3.06529 3.09709 Alpha virt. eigenvalues -- 3.12826 3.13387 3.15115 3.17238 3.18964 Alpha virt. eigenvalues -- 3.20716 3.23099 3.24507 3.24633 3.29334 Alpha virt. eigenvalues -- 3.29943 3.31170 3.32305 3.33700 3.34699 Alpha virt. eigenvalues -- 3.35836 3.38620 3.39374 3.42284 3.43196 Alpha virt. eigenvalues -- 3.44601 3.45043 3.46509 3.47814 3.48506 Alpha virt. eigenvalues -- 3.49200 3.50346 3.52608 3.53626 3.55052 Alpha virt. eigenvalues -- 3.56195 3.56900 3.57690 3.59718 3.61136 Alpha virt. eigenvalues -- 3.62056 3.64489 3.67008 3.67233 3.68159 Alpha virt. eigenvalues -- 3.68785 3.71130 3.72047 3.72968 3.74068 Alpha virt. eigenvalues -- 3.75259 3.75492 3.77918 3.78088 3.79051 Alpha virt. eigenvalues -- 3.81166 3.82542 3.82797 3.84555 3.86724 Alpha virt. eigenvalues -- 3.87215 3.88440 3.91631 3.92355 3.93085 Alpha virt. eigenvalues -- 3.94020 3.95520 3.97005 3.98525 4.00519 Alpha virt. eigenvalues -- 4.01355 4.03126 4.04994 4.05694 4.06262 Alpha virt. eigenvalues -- 4.07147 4.08348 4.08853 4.10283 4.12282 Alpha virt. eigenvalues -- 4.13282 4.13685 4.15434 4.17453 4.18122 Alpha virt. eigenvalues -- 4.19187 4.21874 4.23921 4.25481 4.27843 Alpha virt. eigenvalues -- 4.29993 4.30922 4.31747 4.34308 4.36141 Alpha virt. eigenvalues -- 4.36496 4.37370 4.38736 4.40320 4.42705 Alpha virt. eigenvalues -- 4.44092 4.46065 4.47319 4.48873 4.49488 Alpha virt. eigenvalues -- 4.52155 4.53671 4.54646 4.56184 4.56854 Alpha virt. eigenvalues -- 4.57737 4.59198 4.60499 4.62113 4.63691 Alpha virt. eigenvalues -- 4.65330 4.67660 4.68786 4.70294 4.72090 Alpha virt. eigenvalues -- 4.73963 4.74670 4.76847 4.77445 4.80202 Alpha virt. eigenvalues -- 4.81590 4.82845 4.84960 4.85821 4.88847 Alpha virt. eigenvalues -- 4.91392 4.92943 4.93861 4.94518 4.97036 Alpha virt. eigenvalues -- 4.98694 5.00551 5.02520 5.03325 5.04852 Alpha virt. eigenvalues -- 5.06083 5.07922 5.09682 5.11003 5.11642 Alpha virt. eigenvalues -- 5.13524 5.15753 5.17512 5.19550 5.19911 Alpha virt. eigenvalues -- 5.21991 5.22932 5.25901 5.26720 5.27424 Alpha virt. eigenvalues -- 5.29494 5.29894 5.32259 5.34983 5.36282 Alpha virt. eigenvalues -- 5.37145 5.40278 5.44293 5.45200 5.47918 Alpha virt. eigenvalues -- 5.51246 5.54619 5.54808 5.57494 5.58488 Alpha virt. eigenvalues -- 5.63221 5.63750 5.66178 5.66346 5.68313 Alpha virt. eigenvalues -- 5.74505 5.80450 5.82503 5.87877 5.88636 Alpha virt. eigenvalues -- 5.89918 5.91673 5.93449 5.94572 5.96472 Alpha virt. eigenvalues -- 5.99881 6.01886 6.04231 6.07761 6.11756 Alpha virt. eigenvalues -- 6.19194 6.20728 6.22825 6.25784 6.27297 Alpha virt. eigenvalues -- 6.28691 6.31954 6.35973 6.40387 6.41151 Alpha virt. eigenvalues -- 6.44127 6.46447 6.48903 6.52185 6.55540 Alpha virt. eigenvalues -- 6.56975 6.59497 6.61021 6.61675 6.63168 Alpha virt. eigenvalues -- 6.66110 6.69268 6.71225 6.74433 6.76170 Alpha virt. eigenvalues -- 6.77289 6.80506 6.83106 6.87991 6.91151 Alpha virt. eigenvalues -- 6.94594 6.95013 6.97248 6.99773 7.00289 Alpha virt. eigenvalues -- 7.02855 7.10615 7.13484 7.16703 7.18150 Alpha virt. eigenvalues -- 7.19529 7.23623 7.26165 7.28788 7.36720 Alpha virt. eigenvalues -- 7.40842 7.47607 7.52479 7.58597 7.72790 Alpha virt. eigenvalues -- 7.82120 7.84202 7.96230 8.18962 8.31885 Alpha virt. eigenvalues -- 8.36086 13.45380 14.98949 15.22722 15.50755 Alpha virt. eigenvalues -- 17.37864 17.53710 17.62606 18.19782 19.22886 Beta occ. eigenvalues -- -19.36488 -19.32243 -19.31915 -19.30605 -10.36211 Beta occ. eigenvalues -- -10.35828 -10.30259 -10.29256 -10.28422 -1.28084 Beta occ. eigenvalues -- -1.24502 -1.03223 -0.97138 -0.88408 -0.84831 Beta occ. eigenvalues -- -0.80549 -0.71966 -0.69478 -0.62287 -0.61435 Beta occ. eigenvalues -- -0.59808 -0.58554 -0.56102 -0.55036 -0.51910 Beta occ. eigenvalues -- -0.50845 -0.49885 -0.48917 -0.48101 -0.47522 Beta occ. eigenvalues -- -0.44144 -0.43894 -0.43121 -0.40209 -0.36283 Beta occ. eigenvalues -- -0.34944 Beta virt. eigenvalues -- -0.03254 0.02809 0.03432 0.03583 0.04183 Beta virt. eigenvalues -- 0.05273 0.05589 0.05803 0.06449 0.06733 Beta virt. eigenvalues -- 0.07922 0.08204 0.09030 0.10623 0.10855 Beta virt. eigenvalues -- 0.10945 0.11506 0.12078 0.12281 0.12396 Beta virt. eigenvalues -- 0.12671 0.13894 0.14297 0.14405 0.14726 Beta virt. eigenvalues -- 0.15123 0.15434 0.16188 0.16363 0.17214 Beta virt. eigenvalues -- 0.17601 0.17733 0.18637 0.19546 0.20238 Beta virt. eigenvalues -- 0.20961 0.21327 0.21752 0.21994 0.22484 Beta virt. eigenvalues -- 0.23495 0.23605 0.23798 0.24732 0.24973 Beta virt. eigenvalues -- 0.25422 0.25677 0.26244 0.26789 0.27236 Beta virt. eigenvalues -- 0.27793 0.28684 0.28937 0.29484 0.30054 Beta virt. eigenvalues -- 0.30659 0.30728 0.31428 0.31859 0.31998 Beta virt. eigenvalues -- 0.32831 0.33257 0.33823 0.34153 0.34838 Beta virt. eigenvalues -- 0.35011 0.36049 0.36231 0.36868 0.37155 Beta virt. eigenvalues -- 0.37461 0.38327 0.38854 0.39458 0.39770 Beta virt. eigenvalues -- 0.40310 0.40595 0.40969 0.41716 0.42354 Beta virt. eigenvalues -- 0.42574 0.42872 0.43527 0.43668 0.44093 Beta virt. eigenvalues -- 0.44478 0.45109 0.45817 0.46496 0.46914 Beta virt. eigenvalues -- 0.47388 0.47527 0.48272 0.48618 0.48995 Beta virt. eigenvalues -- 0.49780 0.50013 0.51039 0.51390 0.51940 Beta virt. eigenvalues -- 0.52325 0.53626 0.53974 0.54851 0.55314 Beta virt. eigenvalues -- 0.55367 0.56173 0.56478 0.57141 0.57424 Beta virt. eigenvalues -- 0.58260 0.59445 0.60199 0.60391 0.61337 Beta virt. eigenvalues -- 0.61593 0.62380 0.62881 0.64063 0.65162 Beta virt. eigenvalues -- 0.65288 0.65572 0.66801 0.67355 0.68190 Beta virt. eigenvalues -- 0.68360 0.69593 0.71375 0.71809 0.72273 Beta virt. eigenvalues -- 0.73352 0.73695 0.74278 0.74539 0.75412 Beta virt. eigenvalues -- 0.76113 0.77446 0.78149 0.78628 0.78903 Beta virt. eigenvalues -- 0.79833 0.80410 0.80853 0.81969 0.82286 Beta virt. eigenvalues -- 0.83182 0.83399 0.84271 0.84964 0.85179 Beta virt. eigenvalues -- 0.85717 0.86295 0.86946 0.87036 0.87465 Beta virt. eigenvalues -- 0.88002 0.89001 0.89490 0.89878 0.90567 Beta virt. eigenvalues -- 0.91607 0.92204 0.92599 0.93530 0.94187 Beta virt. eigenvalues -- 0.94986 0.95947 0.96538 0.97238 0.97622 Beta virt. eigenvalues -- 0.98057 0.98872 0.99574 0.99974 1.01229 Beta virt. eigenvalues -- 1.01797 1.02048 1.02579 1.03652 1.04172 Beta virt. eigenvalues -- 1.04886 1.05160 1.05382 1.06647 1.07283 Beta virt. eigenvalues -- 1.07876 1.08681 1.09644 1.10139 1.11286 Beta virt. eigenvalues -- 1.11764 1.12506 1.12746 1.13172 1.13629 Beta virt. eigenvalues -- 1.14545 1.15401 1.15946 1.16496 1.17341 Beta virt. eigenvalues -- 1.17958 1.18904 1.19342 1.20171 1.20726 Beta virt. eigenvalues -- 1.21024 1.22399 1.22965 1.24042 1.24679 Beta virt. eigenvalues -- 1.25802 1.27215 1.27857 1.28340 1.29066 Beta virt. eigenvalues -- 1.30052 1.31718 1.32326 1.33117 1.33708 Beta virt. eigenvalues -- 1.34026 1.34899 1.35481 1.36466 1.37600 Beta virt. eigenvalues -- 1.38932 1.39728 1.40246 1.40504 1.41281 Beta virt. eigenvalues -- 1.42700 1.43652 1.44731 1.45035 1.45486 Beta virt. eigenvalues -- 1.47170 1.47855 1.48051 1.48915 1.49153 Beta virt. eigenvalues -- 1.50577 1.51000 1.52490 1.53867 1.54319 Beta virt. eigenvalues -- 1.55229 1.55709 1.56911 1.57394 1.57742 Beta virt. eigenvalues -- 1.57963 1.58860 1.59586 1.59856 1.60214 Beta virt. eigenvalues -- 1.60963 1.61742 1.62901 1.63943 1.64474 Beta virt. eigenvalues -- 1.64958 1.65582 1.66834 1.66988 1.68147 Beta virt. eigenvalues -- 1.68405 1.69320 1.70982 1.71787 1.72816 Beta virt. eigenvalues -- 1.73083 1.74024 1.74928 1.75409 1.76585 Beta virt. eigenvalues -- 1.77426 1.77862 1.78625 1.79791 1.79974 Beta virt. eigenvalues -- 1.80691 1.82362 1.82769 1.83393 1.84988 Beta virt. eigenvalues -- 1.85428 1.86697 1.87558 1.88721 1.89109 Beta virt. eigenvalues -- 1.90018 1.90421 1.91514 1.92175 1.93477 Beta virt. eigenvalues -- 1.94254 1.96041 1.97502 1.98158 1.99706 Beta virt. eigenvalues -- 2.00933 2.01685 2.02411 2.02769 2.04672 Beta virt. eigenvalues -- 2.05589 2.06341 2.07730 2.09344 2.09948 Beta virt. eigenvalues -- 2.10726 2.11951 2.12361 2.13460 2.13609 Beta virt. eigenvalues -- 2.14966 2.15406 2.16003 2.17543 2.18493 Beta virt. eigenvalues -- 2.19571 2.20728 2.21403 2.22762 2.23245 Beta virt. eigenvalues -- 2.24672 2.25267 2.26445 2.27216 2.28906 Beta virt. eigenvalues -- 2.29951 2.30814 2.32243 2.34765 2.34990 Beta virt. eigenvalues -- 2.35293 2.37229 2.37681 2.39232 2.40291 Beta virt. eigenvalues -- 2.41941 2.42291 2.44472 2.45220 2.46124 Beta virt. eigenvalues -- 2.48000 2.49387 2.49768 2.51413 2.53635 Beta virt. eigenvalues -- 2.56159 2.57931 2.59844 2.61103 2.62784 Beta virt. eigenvalues -- 2.63492 2.66052 2.66582 2.69213 2.71125 Beta virt. eigenvalues -- 2.71220 2.73086 2.75280 2.77777 2.79056 Beta virt. eigenvalues -- 2.80255 2.82684 2.85735 2.86840 2.88977 Beta virt. eigenvalues -- 2.91451 2.92897 2.93296 2.95897 2.97353 Beta virt. eigenvalues -- 2.99608 3.02053 3.04096 3.05788 3.06854 Beta virt. eigenvalues -- 3.09935 3.12957 3.13512 3.15216 3.17311 Beta virt. eigenvalues -- 3.19211 3.20799 3.23531 3.24674 3.25217 Beta virt. eigenvalues -- 3.29637 3.30373 3.31253 3.32477 3.33859 Beta virt. eigenvalues -- 3.35122 3.35921 3.38789 3.39511 3.42531 Beta virt. eigenvalues -- 3.43429 3.44644 3.45079 3.46588 3.48023 Beta virt. eigenvalues -- 3.48594 3.49236 3.50408 3.52682 3.53664 Beta virt. eigenvalues -- 3.55139 3.56240 3.56952 3.57737 3.59764 Beta virt. eigenvalues -- 3.61154 3.62172 3.64543 3.67075 3.67308 Beta virt. eigenvalues -- 3.68232 3.68810 3.71161 3.72062 3.72991 Beta virt. eigenvalues -- 3.74120 3.75329 3.75530 3.78003 3.78147 Beta virt. eigenvalues -- 3.79106 3.81222 3.82576 3.82858 3.84614 Beta virt. eigenvalues -- 3.86750 3.87320 3.88475 3.91702 3.92392 Beta virt. eigenvalues -- 3.93193 3.94080 3.95603 3.97033 3.98576 Beta virt. eigenvalues -- 4.00593 4.01500 4.03147 4.05079 4.05803 Beta virt. eigenvalues -- 4.06297 4.07161 4.08386 4.08964 4.10376 Beta virt. eigenvalues -- 4.12337 4.13331 4.13793 4.15476 4.17544 Beta virt. eigenvalues -- 4.18278 4.19282 4.21966 4.24006 4.25604 Beta virt. eigenvalues -- 4.27912 4.30717 4.30993 4.31975 4.34689 Beta virt. eigenvalues -- 4.36244 4.36518 4.37774 4.39741 4.40426 Beta virt. eigenvalues -- 4.43484 4.44660 4.46271 4.47426 4.49055 Beta virt. eigenvalues -- 4.49725 4.52312 4.53753 4.55111 4.56254 Beta virt. eigenvalues -- 4.57236 4.57937 4.59346 4.60701 4.62173 Beta virt. eigenvalues -- 4.64206 4.65531 4.67893 4.69319 4.70513 Beta virt. eigenvalues -- 4.72186 4.74094 4.74939 4.77157 4.77472 Beta virt. eigenvalues -- 4.80503 4.81739 4.83326 4.85110 4.86042 Beta virt. eigenvalues -- 4.88991 4.91501 4.93146 4.93967 4.94739 Beta virt. eigenvalues -- 4.97104 4.98791 5.00705 5.02629 5.03374 Beta virt. eigenvalues -- 5.04903 5.06146 5.07988 5.09714 5.11149 Beta virt. eigenvalues -- 5.11655 5.13594 5.15848 5.17581 5.19618 Beta virt. eigenvalues -- 5.19939 5.22028 5.22968 5.25945 5.26772 Beta virt. eigenvalues -- 5.27481 5.29534 5.29973 5.32295 5.34999 Beta virt. eigenvalues -- 5.36303 5.37181 5.40315 5.44328 5.45222 Beta virt. eigenvalues -- 5.47968 5.51293 5.54662 5.54870 5.57535 Beta virt. eigenvalues -- 5.58555 5.63294 5.63801 5.66249 5.66706 Beta virt. eigenvalues -- 5.68349 5.75219 5.80493 5.82578 5.87934 Beta virt. eigenvalues -- 5.88860 5.90340 5.91897 5.94265 5.95462 Beta virt. eigenvalues -- 5.97202 5.99982 6.02625 6.04500 6.08219 Beta virt. eigenvalues -- 6.12221 6.20063 6.23347 6.25126 6.26237 Beta virt. eigenvalues -- 6.29820 6.30438 6.32286 6.36369 6.41222 Beta virt. eigenvalues -- 6.41511 6.45539 6.46614 6.51190 6.52282 Beta virt. eigenvalues -- 6.55843 6.57535 6.60711 6.61153 6.62752 Beta virt. eigenvalues -- 6.65153 6.66190 6.69832 6.72809 6.74884 Beta virt. eigenvalues -- 6.76740 6.82110 6.83507 6.84979 6.88293 Beta virt. eigenvalues -- 6.91915 6.95327 6.97187 6.99348 7.00297 Beta virt. eigenvalues -- 7.02379 7.03079 7.10921 7.13756 7.18539 Beta virt. eigenvalues -- 7.19268 7.21857 7.23821 7.27215 7.31459 Beta virt. eigenvalues -- 7.37676 7.41371 7.50456 7.52666 7.58676 Beta virt. eigenvalues -- 7.72800 7.82604 7.84709 7.97478 8.18967 Beta virt. eigenvalues -- 8.32905 8.36093 13.48284 15.00323 15.22725 Beta virt. eigenvalues -- 15.50800 17.37858 17.53728 17.62597 18.19796 Beta virt. eigenvalues -- 19.22887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392676 0.410005 -0.007569 -0.006381 -0.016858 -0.021575 2 C 0.410005 6.397209 0.413990 0.432357 -0.422642 -0.128068 3 H -0.007569 0.413990 0.402643 -0.008920 -0.048335 0.010645 4 H -0.006381 0.432357 -0.008920 0.372019 -0.022159 -0.012516 5 C -0.016858 -0.422642 -0.048335 -0.022159 5.886883 0.306385 6 H -0.021575 -0.128068 0.010645 -0.012516 0.306385 0.606337 7 C -0.012952 0.142481 -0.020061 0.012318 -0.104871 -0.112547 8 H -0.004640 -0.054089 -0.027278 0.001270 0.019929 -0.009318 9 H -0.011458 -0.046714 -0.002756 0.001431 0.003659 0.032605 10 C 0.010941 0.018154 0.008087 -0.001313 -0.007649 -0.008329 11 H 0.000102 0.004300 0.001713 -0.000583 0.045799 0.001407 12 C -0.000276 -0.001864 -0.001962 0.000592 -0.045900 -0.008653 13 H 0.001100 0.007441 0.000009 0.000212 -0.010046 -0.002187 14 H 0.000073 -0.004599 -0.000970 0.000164 -0.006412 -0.027185 15 H -0.000294 -0.001192 -0.000165 0.000061 -0.008033 0.001923 16 O -0.003371 0.036923 0.009543 -0.017935 -0.246497 0.022686 17 O 0.005670 0.000499 -0.002009 0.004592 -0.046351 -0.010622 18 H -0.001022 0.005903 0.001094 0.001087 -0.004594 0.003472 19 O 0.000117 -0.005772 -0.000798 -0.000020 0.005654 -0.000010 20 O 0.000031 -0.000656 -0.000174 -0.000045 0.003983 0.000314 7 8 9 10 11 12 1 H -0.012952 -0.004640 -0.011458 0.010941 0.000102 -0.000276 2 C 0.142481 -0.054089 -0.046714 0.018154 0.004300 -0.001864 3 H -0.020061 -0.027278 -0.002756 0.008087 0.001713 -0.001962 4 H 0.012318 0.001270 0.001431 -0.001313 -0.000583 0.000592 5 C -0.104871 0.019929 0.003659 -0.007649 0.045799 -0.045900 6 H -0.112547 -0.009318 0.032605 -0.008329 0.001407 -0.008653 7 C 5.961193 0.544291 0.197287 -0.221041 -0.146384 0.143014 8 H 0.544291 0.625094 -0.096235 -0.166110 -0.060553 0.040524 9 H 0.197287 -0.096235 0.720773 -0.133989 0.023346 -0.084630 10 C -0.221041 -0.166110 -0.133989 6.251762 0.340560 -0.246471 11 H -0.146384 -0.060553 0.023346 0.340560 0.738581 -0.189285 12 C 0.143014 0.040524 -0.084630 -0.246471 -0.189285 6.151356 13 H 0.011674 0.000921 -0.031672 -0.038820 -0.008080 0.398483 14 H 0.002230 0.006076 0.009060 0.074155 0.011922 0.307491 15 H 0.020089 0.004421 -0.006354 -0.122384 -0.076465 0.532389 16 O 0.038973 0.009962 -0.010678 -0.029723 -0.020780 0.021013 17 O -0.061946 -0.019776 0.014165 0.018685 0.005342 -0.002248 18 H 0.022883 0.002113 0.002909 -0.022830 -0.001572 0.003034 19 O -0.052061 0.011223 0.030176 -0.109243 -0.016467 0.071556 20 O -0.051125 -0.000283 -0.006520 -0.103139 0.085712 0.018826 13 14 15 16 17 18 1 H 0.001100 0.000073 -0.000294 -0.003371 0.005670 -0.001022 2 C 0.007441 -0.004599 -0.001192 0.036923 0.000499 0.005903 3 H 0.000009 -0.000970 -0.000165 0.009543 -0.002009 0.001094 4 H 0.000212 0.000164 0.000061 -0.017935 0.004592 0.001087 5 C -0.010046 -0.006412 -0.008033 -0.246497 -0.046351 -0.004594 6 H -0.002187 -0.027185 0.001923 0.022686 -0.010622 0.003472 7 C 0.011674 0.002230 0.020089 0.038973 -0.061946 0.022883 8 H 0.000921 0.006076 0.004421 0.009962 -0.019776 0.002113 9 H -0.031672 0.009060 -0.006354 -0.010678 0.014165 0.002909 10 C -0.038820 0.074155 -0.122384 -0.029723 0.018685 -0.022830 11 H -0.008080 0.011922 -0.076465 -0.020780 0.005342 -0.001572 12 C 0.398483 0.307491 0.532389 0.021013 -0.002248 0.003034 13 H 0.396519 -0.018408 0.001331 0.000052 -0.000550 0.000073 14 H -0.018408 0.397051 -0.037052 0.013415 -0.000545 0.000323 15 H 0.001331 -0.037052 0.453096 0.001310 -0.000100 0.000421 16 O 0.000052 0.013415 0.001310 8.844590 -0.158025 0.007913 17 O -0.000550 -0.000545 -0.000100 -0.158025 8.391541 0.173486 18 H 0.000073 0.000323 0.000421 0.007913 0.173486 0.639935 19 O 0.019915 -0.009880 0.023114 0.001831 0.002584 -0.001486 20 O 0.005115 -0.000304 -0.014028 0.001330 -0.000098 -0.000411 19 20 1 H 0.000117 0.000031 2 C -0.005772 -0.000656 3 H -0.000798 -0.000174 4 H -0.000020 -0.000045 5 C 0.005654 0.003983 6 H -0.000010 0.000314 7 C -0.052061 -0.051125 8 H 0.011223 -0.000283 9 H 0.030176 -0.006520 10 C -0.109243 -0.103139 11 H -0.016467 0.085712 12 C 0.071556 0.018826 13 H 0.019915 0.005115 14 H -0.009880 -0.000304 15 H 0.023114 -0.014028 16 O 0.001831 0.001330 17 O 0.002584 -0.000098 18 H -0.001486 -0.000411 19 O 8.576883 -0.289624 20 O -0.289624 8.752114 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000053 0.000001 -0.000157 0.000114 0.000376 -0.000035 2 C 0.000001 0.001081 -0.000486 -0.000032 -0.002645 -0.000181 3 H -0.000157 -0.000486 0.000218 -0.000471 0.000414 -0.000163 4 H 0.000114 -0.000032 -0.000471 0.000252 0.000423 -0.000355 5 C 0.000376 -0.002645 0.000414 0.000423 0.002398 0.001351 6 H -0.000035 -0.000181 -0.000163 -0.000355 0.001351 -0.001132 7 C -0.000555 0.003189 -0.000004 0.000011 -0.012883 -0.000579 8 H -0.001185 -0.000510 0.002429 -0.000213 -0.003159 0.000581 9 H 0.001455 -0.000999 -0.000956 0.000246 0.007310 0.000866 10 C 0.000269 0.001539 -0.001014 0.000113 0.006415 0.001006 11 H 0.000076 0.000124 0.000031 0.000013 -0.002104 0.000750 12 C -0.000242 -0.001348 -0.000295 0.000001 0.003342 -0.001693 13 H -0.000026 -0.000245 -0.000062 -0.000015 0.000039 -0.000143 14 H -0.000033 0.000235 0.000055 0.000009 -0.000640 0.000016 15 H -0.000012 -0.000112 -0.000030 0.000000 0.001226 -0.000208 16 O 0.000028 0.000118 0.000155 -0.000168 -0.001900 -0.000097 17 O -0.000028 0.000047 0.000179 0.000045 -0.000071 0.000167 18 H -0.000003 -0.000018 -0.000107 -0.000010 0.000760 -0.000115 19 O -0.000070 0.000200 0.000247 0.000036 -0.001713 0.000065 20 O 0.000011 -0.000041 -0.000016 -0.000014 0.000464 0.000112 7 8 9 10 11 12 1 H -0.000555 -0.001185 0.001455 0.000269 0.000076 -0.000242 2 C 0.003189 -0.000510 -0.000999 0.001539 0.000124 -0.001348 3 H -0.000004 0.002429 -0.000956 -0.001014 0.000031 -0.000295 4 H 0.000011 -0.000213 0.000246 0.000113 0.000013 0.000001 5 C -0.012883 -0.003159 0.007310 0.006415 -0.002104 0.003342 6 H -0.000579 0.000581 0.000866 0.001006 0.000750 -0.001693 7 C 0.053306 0.024595 -0.026630 -0.039700 -0.009822 -0.002226 8 H 0.024595 0.038362 -0.029090 -0.036779 -0.004554 0.002359 9 H -0.026630 -0.029090 0.030449 0.012395 0.000323 0.003990 10 C -0.039700 -0.036779 0.012395 0.013728 0.007085 0.021010 11 H -0.009822 -0.004554 0.000323 0.007085 0.006329 0.009136 12 C -0.002226 0.002359 0.003990 0.021010 0.009136 -0.007775 13 H 0.001141 -0.000549 0.002603 0.002273 0.001349 -0.006282 14 H 0.001970 0.000563 -0.001618 -0.008598 -0.003826 0.009231 15 H -0.003074 -0.000035 0.000769 0.015090 0.005229 -0.010258 16 O 0.002158 0.001070 -0.000867 -0.001491 -0.000243 0.000185 17 O 0.000046 -0.000015 -0.000215 0.000105 -0.000375 0.000235 18 H -0.000564 -0.000132 0.000187 -0.000023 0.000262 -0.000327 19 O 0.026579 0.009388 0.000788 -0.020250 -0.009762 -0.014581 20 O -0.010149 -0.002054 -0.000338 0.014377 0.001387 0.001608 13 14 15 16 17 18 1 H -0.000026 -0.000033 -0.000012 0.000028 -0.000028 -0.000003 2 C -0.000245 0.000235 -0.000112 0.000118 0.000047 -0.000018 3 H -0.000062 0.000055 -0.000030 0.000155 0.000179 -0.000107 4 H -0.000015 0.000009 0.000000 -0.000168 0.000045 -0.000010 5 C 0.000039 -0.000640 0.001226 -0.001900 -0.000071 0.000760 6 H -0.000143 0.000016 -0.000208 -0.000097 0.000167 -0.000115 7 C 0.001141 0.001970 -0.003074 0.002158 0.000046 -0.000564 8 H -0.000549 0.000563 -0.000035 0.001070 -0.000015 -0.000132 9 H 0.002603 -0.001618 0.000769 -0.000867 -0.000215 0.000187 10 C 0.002273 -0.008598 0.015090 -0.001491 0.000105 -0.000023 11 H 0.001349 -0.003826 0.005229 -0.000243 -0.000375 0.000262 12 C -0.006282 0.009231 -0.010258 0.000185 0.000235 -0.000327 13 H 0.000872 0.001054 -0.001348 -0.000110 0.000037 0.000003 14 H 0.001054 -0.005283 0.005532 0.000291 -0.000073 -0.000013 15 H -0.001348 0.005532 -0.011553 -0.000090 0.000070 -0.000013 16 O -0.000110 0.000291 -0.000090 0.000367 0.000140 0.000092 17 O 0.000037 -0.000073 0.000070 0.000140 -0.000180 0.000343 18 H 0.000003 -0.000013 -0.000013 0.000092 0.000343 -0.000609 19 O 0.003942 0.000640 -0.007130 0.000213 -0.000246 0.000097 20 O -0.004102 0.001041 0.003115 -0.000053 0.000000 0.000144 19 20 1 H -0.000070 0.000011 2 C 0.000200 -0.000041 3 H 0.000247 -0.000016 4 H 0.000036 -0.000014 5 C -0.001713 0.000464 6 H 0.000065 0.000112 7 C 0.026579 -0.010149 8 H 0.009388 -0.002054 9 H 0.000788 -0.000338 10 C -0.020250 0.014377 11 H -0.009762 0.001387 12 C -0.014581 0.001608 13 H 0.003942 -0.004102 14 H 0.000640 0.001041 15 H -0.007130 0.003115 16 O 0.000213 -0.000053 17 O -0.000246 0.000000 18 H 0.000097 0.000144 19 O 0.465840 -0.165070 20 O -0.165070 0.869148 Mulliken charges and spin densities: 1 2 1 H 0.265681 0.000038 2 C -1.203665 -0.000083 3 H 0.273273 -0.000032 4 H 0.243768 -0.000014 5 C 0.718052 -0.000595 6 H 0.355233 0.000212 7 C -0.313445 0.006808 8 H 0.172458 0.001071 9 H 0.395596 0.000668 10 C 0.488697 -0.012451 11 H 0.261386 0.001408 12 C -1.106991 0.006070 13 H 0.266918 0.000430 14 H 0.283396 0.000555 15 H 0.227913 -0.002833 16 O -0.522534 -0.000201 17 O -0.314294 0.000212 18 H 0.167266 -0.000045 19 O -0.257692 0.289212 20 O -0.401018 0.709571 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.420942 -0.000091 5 C 1.073285 -0.000384 7 C 0.254609 0.008548 10 C 0.750083 -0.011042 12 C -0.328764 0.004221 16 O -0.522534 -0.000201 17 O -0.147028 0.000167 19 O -0.257692 0.289212 20 O -0.401018 0.709571 APT charges: 1 1 H 0.003957 2 C -0.015928 3 H 0.013662 4 H -0.006836 5 C 0.477728 6 H -0.028751 7 C -0.039702 8 H 0.005563 9 H 0.001178 10 C 0.444628 11 H -0.039327 12 C -0.032381 13 H 0.003270 14 H 0.021048 15 H 0.020136 16 O -0.343512 17 O -0.292538 18 H 0.251357 19 O -0.325317 20 O -0.118235 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.005145 5 C 0.448978 7 C -0.032961 10 C 0.405301 12 C 0.012073 16 O -0.343512 17 O -0.041181 19 O -0.325317 20 O -0.118235 Electronic spatial extent (au): = 1526.6803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3503 Y= -1.4806 Z= 0.3900 Tot= 2.0415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8278 YY= -49.9304 ZZ= -55.6907 XY= 0.6008 XZ= 4.7909 YZ= 0.0179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0115 YY= 7.8859 ZZ= 2.1256 XY= 0.6008 XZ= 4.7909 YZ= 0.0179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9863 YYY= 20.7826 ZZZ= -0.0335 XYY= 1.5709 XXY= -15.9424 XXZ= 4.9498 XZZ= 2.1057 YZZ= 2.2304 YYZ= 1.5924 XYZ= 1.5201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1402.1717 YYYY= -299.4275 ZZZZ= -255.8273 XXXY= -10.5904 XXXZ= 15.5400 YYYX= -10.6595 YYYZ= 10.4733 ZZZX= -9.1986 ZZZY= -1.8901 XXYY= -285.7175 XXZZ= -265.3479 YYZZ= -96.0485 XXYZ= -2.3953 YYXZ= -6.7573 ZZXY= -1.2119 N-N= 4.962930487057D+02 E-N=-2.159329176720D+03 KE= 4.950173716048D+02 Exact polarizability: 94.794 4.852 80.586 2.665 -0.634 73.240 Approx polarizability: 89.133 4.175 89.451 1.854 -0.931 83.175 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.02042 0.00729 0.00681 2 C(13) -0.00009 -0.10230 -0.03650 -0.03412 3 H(1) 0.00000 0.00329 0.00117 0.00110 4 H(1) 0.00000 -0.01771 -0.00632 -0.00591 5 C(13) -0.00063 -0.70565 -0.25179 -0.23538 6 H(1) 0.00005 0.22439 0.08007 0.07485 7 C(13) 0.00060 0.67905 0.24230 0.22651 8 H(1) -0.00007 -0.30162 -0.10763 -0.10061 9 H(1) -0.00012 -0.52508 -0.18736 -0.17515 10 C(13) -0.01028 -11.56149 -4.12543 -3.85650 11 H(1) 0.00293 13.11023 4.67806 4.37310 12 C(13) 0.00504 5.66273 2.02060 1.88888 13 H(1) -0.00019 -0.84826 -0.30268 -0.28295 14 H(1) -0.00011 -0.49915 -0.17811 -0.16650 15 H(1) -0.00032 -1.44502 -0.51562 -0.48201 16 O(17) 0.00032 -0.19544 -0.06974 -0.06519 17 O(17) 0.00000 0.00019 0.00007 0.00006 18 H(1) 0.00000 -0.01816 -0.00648 -0.00606 19 O(17) 0.04014 -24.33308 -8.68265 -8.11664 20 O(17) 0.03942 -23.89610 -8.52672 -7.97088 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001135 -0.000393 -0.000741 2 Atom 0.001467 -0.000634 -0.000833 3 Atom 0.001535 -0.000775 -0.000760 4 Atom 0.000987 -0.000444 -0.000543 5 Atom 0.002310 -0.001022 -0.001289 6 Atom 0.001879 -0.000816 -0.001063 7 Atom 0.008439 -0.002222 -0.006217 8 Atom 0.008752 -0.004913 -0.003838 9 Atom 0.004245 -0.000290 -0.003955 10 Atom 0.009950 -0.010021 0.000071 11 Atom 0.010222 -0.009996 -0.000225 12 Atom -0.007069 -0.004561 0.011630 13 Atom -0.003516 0.005875 -0.002359 14 Atom 0.000490 -0.002147 0.001657 15 Atom -0.005352 -0.002020 0.007372 16 Atom 0.002669 -0.001577 -0.001093 17 Atom 0.002388 -0.001070 -0.001318 18 Atom 0.002352 -0.000867 -0.001485 19 Atom -0.400502 1.020361 -0.619859 20 Atom -0.782425 1.885554 -1.103129 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000856 0.000272 0.000102 2 Atom 0.000549 -0.000050 -0.000009 3 Atom 0.000263 0.000399 0.000058 4 Atom 0.000362 -0.000091 -0.000027 5 Atom 0.001098 -0.000314 -0.000167 6 Atom 0.001389 -0.001107 -0.000460 7 Atom 0.005793 -0.000142 0.000354 8 Atom 0.000400 0.003895 -0.000017 9 Atom 0.005650 0.001940 0.001215 10 Atom 0.006591 -0.010029 -0.004357 11 Atom -0.003007 -0.012514 0.003027 12 Atom -0.000632 0.004540 -0.017376 13 Atom 0.003477 -0.001955 -0.004672 14 Atom 0.001925 -0.003938 -0.002829 15 Atom 0.003915 -0.003300 -0.009768 16 Atom -0.000099 -0.001554 0.000074 17 Atom -0.000734 -0.000598 0.000102 18 Atom -0.001745 -0.000877 0.000439 19 Atom -0.876459 0.244750 -0.618564 20 Atom -1.592464 0.521789 -1.150610 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.424 -0.151 -0.142 -0.3652 0.5958 0.7153 1 H(1) Bbb -0.0008 -0.405 -0.145 -0.135 -0.2148 0.6937 -0.6875 Bcc 0.0016 0.829 0.296 0.277 0.9058 0.4047 0.1254 Baa -0.0008 -0.112 -0.040 -0.037 0.0329 -0.0478 0.9983 2 C(13) Bbb -0.0008 -0.103 -0.037 -0.034 -0.2369 0.9700 0.0543 Bcc 0.0016 0.215 0.077 0.072 0.9710 0.2383 -0.0206 Baa -0.0008 -0.445 -0.159 -0.148 -0.1052 -0.4199 0.9014 3 H(1) Bbb -0.0008 -0.426 -0.152 -0.142 -0.1697 0.9008 0.3998 Bcc 0.0016 0.871 0.311 0.291 0.9799 0.1109 0.1660 Baa -0.0005 -0.293 -0.105 -0.098 -0.0059 0.2664 0.9638 4 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 -0.2388 0.9356 -0.2601 Bcc 0.0011 0.576 0.205 0.192 0.9710 0.2317 -0.0581 Baa -0.0014 -0.189 -0.067 -0.063 -0.1728 0.7634 0.6224 5 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 0.2460 -0.5784 0.7778 Bcc 0.0027 0.358 0.128 0.120 0.9537 0.2876 -0.0878 Baa -0.0014 -0.765 -0.273 -0.255 0.3567 -0.1116 0.9275 6 H(1) Bbb -0.0014 -0.748 -0.267 -0.249 -0.3122 0.9215 0.2309 Bcc 0.0028 1.513 0.540 0.505 0.8805 0.3720 -0.2938 Baa -0.0063 -0.847 -0.302 -0.282 0.0956 -0.2197 0.9709 7 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 -0.3903 0.8890 0.2396 Bcc 0.0110 1.474 0.526 0.492 0.9157 0.4018 0.0007 Baa -0.0051 -2.700 -0.963 -0.901 -0.2184 0.6744 0.7053 8 H(1) Bbb -0.0048 -2.566 -0.915 -0.856 0.1662 0.7379 -0.6541 Bcc 0.0099 5.266 1.879 1.756 0.9616 0.0257 0.2732 Baa -0.0044 -2.346 -0.837 -0.783 -0.2932 0.1229 0.9481 9 H(1) Bbb -0.0041 -2.182 -0.779 -0.728 -0.4992 0.8261 -0.2615 Bcc 0.0085 4.528 1.616 1.510 0.8154 0.5500 0.1809 Baa -0.0122 -1.640 -0.585 -0.547 -0.2090 0.9629 0.1707 10 C(13) Bbb -0.0062 -0.827 -0.295 -0.276 0.5378 -0.0326 0.8425 Bcc 0.0184 2.467 0.880 0.823 0.8168 0.2679 -0.5110 Baa -0.0109 -5.816 -2.075 -1.940 -0.0781 0.9313 -0.3557 11 H(1) Bbb -0.0083 -4.407 -1.572 -1.470 0.5650 0.3353 0.7539 Bcc 0.0192 10.222 3.648 3.410 0.8214 -0.1421 -0.5524 Baa -0.0161 -2.155 -0.769 -0.719 -0.2178 0.8102 0.5441 12 C(13) Bbb -0.0072 -0.969 -0.346 -0.323 0.9664 0.2570 0.0042 Bcc 0.0233 3.124 1.115 1.042 0.1365 -0.5268 0.8390 Baa -0.0050 -2.655 -0.947 -0.886 0.7976 0.0041 0.6032 13 H(1) Bbb -0.0042 -2.267 -0.809 -0.756 -0.5245 0.4986 0.6902 Bcc 0.0092 4.922 1.756 1.642 0.2979 0.8668 -0.3998 Baa -0.0037 -1.959 -0.699 -0.653 0.1119 0.8410 0.5293 14 H(1) Bbb -0.0027 -1.460 -0.521 -0.487 0.7958 -0.3948 0.4591 Bcc 0.0064 3.419 1.220 1.140 -0.5951 -0.3699 0.7135 Baa -0.0091 -4.841 -1.727 -1.615 -0.5014 0.7843 0.3653 15 H(1) Bbb -0.0056 -3.006 -1.073 -1.003 0.8320 0.3212 0.4523 Bcc 0.0147 7.847 2.800 2.617 -0.2374 -0.5307 0.8136 Baa -0.0017 0.121 0.043 0.040 0.3040 -0.3829 0.8724 16 O(17) Bbb -0.0016 0.113 0.040 0.038 0.1511 0.9235 0.3527 Bcc 0.0032 -0.234 -0.083 -0.078 0.9406 -0.0246 -0.3386 Baa -0.0014 0.102 0.036 0.034 0.1669 0.0633 0.9839 17 O(17) Bbb -0.0012 0.088 0.031 0.029 0.1836 0.9785 -0.0941 Bcc 0.0026 -0.190 -0.068 -0.063 0.9687 -0.1963 -0.1517 Baa -0.0017 -0.915 -0.326 -0.305 -0.0495 -0.5383 0.8413 18 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 0.4400 0.7444 0.5022 Bcc 0.0033 1.770 0.631 0.590 0.8966 -0.3950 -0.2000 Baa -0.8603 62.248 22.212 20.764 0.5664 0.4835 0.6674 19 O(17) Bbb -0.7734 55.965 19.970 18.668 0.7160 0.1122 -0.6890 Bcc 1.6337 -118.212 -42.181 -39.431 -0.4080 0.8681 -0.2826 Baa -1.5303 110.728 39.510 36.935 0.8203 0.4847 0.3035 20 O(17) Bbb -1.4861 107.534 38.371 35.869 -0.4052 0.1180 0.9066 Bcc 3.0164 -218.262 -77.881 -72.804 -0.4036 0.8667 -0.2932 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6994 0.0004 0.0007 0.0015 2.8778 13.5892 Low frequencies --- 38.2185 63.5496 109.6706 Diagonal vibrational polarizability: 33.4816201 72.7894958 46.9126385 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 -- 38.2005 63.5487 109.6686 Red. masses -- 3.6641 6.3092 6.8448 Frc consts -- 0.0032 0.0150 0.0485 IR Inten -- 2.3704 2.0033 0.2661 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.10 -0.21 -0.15 0.14 -0.15 -0.07 -0.01 -0.05 2 6 0.02 0.03 -0.10 -0.07 0.11 -0.07 -0.08 -0.06 0.03 3 1 -0.01 0.11 -0.01 0.01 0.19 0.00 -0.12 -0.01 0.09 4 1 0.02 -0.06 -0.10 -0.08 0.14 -0.08 -0.05 -0.12 0.05 5 6 0.01 -0.04 -0.07 -0.04 -0.07 -0.03 -0.05 -0.08 0.01 6 1 0.03 -0.11 -0.14 -0.14 -0.10 -0.05 -0.06 -0.07 0.02 7 6 0.01 0.05 -0.05 -0.01 -0.19 -0.01 -0.06 -0.10 -0.01 8 1 -0.02 0.05 -0.05 0.03 -0.27 -0.10 -0.10 -0.21 -0.11 9 1 0.07 0.07 -0.05 -0.01 -0.25 0.11 0.01 -0.16 0.12 10 6 -0.01 0.11 -0.05 -0.05 -0.08 0.00 -0.11 0.10 -0.03 11 1 0.03 0.19 -0.21 -0.10 -0.05 -0.08 -0.27 0.07 -0.01 12 6 -0.12 0.25 0.14 -0.04 0.02 0.09 0.07 0.16 -0.04 13 1 -0.21 0.15 0.31 0.08 0.00 0.16 0.26 0.19 -0.06 14 1 -0.14 0.46 0.14 -0.09 0.00 0.04 0.06 0.01 -0.07 15 1 -0.10 0.24 0.10 -0.09 0.13 0.15 0.00 0.33 -0.01 16 8 0.00 -0.12 0.05 0.07 -0.06 0.00 -0.02 -0.06 -0.01 17 8 -0.01 -0.04 0.16 0.34 0.02 0.02 0.29 -0.01 -0.05 18 1 -0.05 -0.04 0.26 0.39 -0.10 0.15 0.28 -0.09 0.17 19 8 0.04 -0.11 -0.03 -0.02 -0.10 0.04 -0.17 0.32 -0.07 20 8 0.06 -0.10 -0.08 -0.23 0.31 -0.06 0.07 -0.26 0.16 4 5 6 A A A Frequencies -- 146.3890 162.9808 213.0368 Red. masses -- 3.6312 2.9740 1.0971 Frc consts -- 0.0458 0.0465 0.0293 IR Inten -- 3.7211 8.4831 110.1613 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.09 0.18 -0.26 0.11 0.06 0.12 0.07 -0.16 2 6 -0.07 -0.09 0.19 -0.06 0.18 -0.01 0.02 -0.02 -0.02 3 1 -0.26 -0.11 0.20 0.10 0.16 -0.06 -0.09 0.06 0.09 4 1 0.06 -0.13 0.37 -0.08 0.41 -0.01 0.04 -0.22 -0.02 5 6 0.07 -0.01 -0.04 0.00 -0.01 -0.03 -0.01 0.00 0.00 6 1 0.21 0.01 -0.04 -0.08 -0.04 -0.04 0.00 0.00 0.00 7 6 -0.02 0.05 -0.17 0.03 -0.16 -0.03 0.00 0.01 0.02 8 1 -0.08 0.09 -0.12 0.06 -0.26 -0.15 0.00 0.01 0.01 9 1 -0.02 0.07 -0.22 0.02 -0.24 0.10 0.01 0.02 0.01 10 6 -0.04 0.02 -0.12 -0.01 -0.04 -0.04 0.00 0.00 0.02 11 1 -0.05 0.02 -0.13 -0.11 -0.03 -0.08 0.02 0.00 0.04 12 6 -0.20 0.01 -0.07 0.07 0.06 0.03 0.00 -0.01 0.01 13 1 -0.38 -0.04 0.00 0.30 0.07 0.06 -0.06 -0.01 0.01 14 1 -0.18 0.19 -0.04 0.00 -0.06 -0.05 0.02 0.03 0.04 15 1 -0.14 -0.12 -0.11 -0.02 0.24 0.11 0.02 -0.04 -0.02 16 8 0.17 0.01 -0.02 0.17 0.00 0.00 -0.01 0.01 -0.01 17 8 0.03 -0.02 -0.01 -0.19 -0.05 0.04 -0.01 0.03 0.05 18 1 0.09 -0.03 -0.19 -0.02 -0.07 -0.42 0.52 -0.35 -0.68 19 8 0.08 -0.01 0.02 0.00 0.04 -0.01 -0.02 0.01 0.00 20 8 -0.02 0.04 0.17 0.00 -0.02 0.07 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 221.9362 241.2473 282.7703 Red. masses -- 1.0850 1.2062 3.5968 Frc consts -- 0.0315 0.0414 0.1694 IR Inten -- 7.3462 3.3618 2.8936 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.30 0.40 -0.02 -0.12 0.13 0.06 -0.12 0.04 2 6 0.02 -0.03 -0.03 -0.01 -0.06 0.01 -0.02 -0.10 -0.02 3 1 0.33 -0.30 -0.38 0.00 -0.14 -0.08 -0.07 -0.17 -0.08 4 1 -0.08 0.48 -0.10 -0.01 0.03 0.02 -0.03 -0.14 -0.03 5 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.06 0.04 -0.02 6 1 0.00 -0.01 0.00 0.02 0.02 -0.01 -0.06 0.10 0.05 7 6 -0.01 0.02 0.00 -0.01 0.03 -0.02 -0.02 -0.13 -0.05 8 1 -0.02 0.04 0.03 -0.01 0.04 -0.01 0.02 -0.24 -0.17 9 1 0.00 0.04 -0.03 -0.02 0.04 -0.04 -0.12 -0.24 0.11 10 6 -0.01 0.01 0.00 0.00 0.01 -0.02 0.03 -0.07 -0.13 11 1 0.00 0.01 0.02 0.01 0.02 -0.04 -0.01 -0.04 -0.19 12 6 -0.03 0.00 0.00 -0.01 0.02 -0.02 0.14 0.06 -0.04 13 1 -0.17 -0.03 0.02 0.52 0.14 -0.14 -0.08 -0.04 0.12 14 1 0.03 0.10 0.06 -0.26 -0.39 -0.29 0.33 0.29 0.16 15 1 0.04 -0.08 -0.08 -0.27 0.28 0.37 0.28 0.06 -0.34 16 8 0.00 -0.01 0.01 -0.03 0.00 0.00 -0.13 0.04 -0.03 17 8 0.02 0.00 0.03 0.01 0.04 0.04 -0.03 0.18 0.14 18 1 0.16 -0.10 -0.14 0.10 -0.04 -0.04 0.04 0.06 0.20 19 8 -0.02 0.02 0.00 0.03 -0.05 0.01 0.11 -0.06 -0.04 20 8 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 0.02 0.14 10 11 12 A A A Frequencies -- 300.9588 346.2273 358.4460 Red. masses -- 3.5437 3.0068 3.6865 Frc consts -- 0.1891 0.2124 0.2791 IR Inten -- 1.1730 0.4198 5.0963 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 -0.07 -0.06 -0.21 -0.11 0.07 0.25 0.07 -0.07 2 6 0.20 -0.11 -0.08 -0.12 -0.07 0.02 0.13 0.04 -0.05 3 1 0.16 -0.14 -0.10 -0.29 -0.13 -0.01 0.25 0.07 -0.04 4 1 0.13 -0.31 -0.21 0.01 -0.03 0.22 0.03 -0.02 -0.21 5 6 0.08 0.04 0.00 0.01 0.00 -0.17 0.03 0.01 0.08 6 1 0.06 0.10 0.06 0.09 0.00 -0.18 0.07 -0.01 0.05 7 6 0.03 -0.09 -0.01 0.03 0.10 -0.07 -0.08 0.13 0.00 8 1 0.07 -0.18 -0.10 0.14 0.30 0.11 -0.18 0.29 0.17 9 1 0.04 -0.16 0.11 0.08 0.23 -0.29 -0.13 0.24 -0.22 10 6 -0.06 -0.03 0.01 -0.02 -0.05 0.12 -0.06 0.01 -0.06 11 1 -0.14 -0.05 0.02 -0.04 -0.07 0.15 0.03 0.04 -0.10 12 6 -0.11 -0.04 0.03 0.16 0.00 0.12 0.13 0.09 -0.07 13 1 -0.06 -0.03 0.02 0.19 -0.02 0.17 0.23 0.10 -0.06 14 1 -0.19 -0.06 -0.05 0.29 -0.01 0.25 0.27 0.00 0.05 15 1 -0.16 -0.04 0.13 0.20 0.13 -0.06 0.16 0.27 -0.24 16 8 0.17 0.08 -0.01 0.09 -0.02 -0.11 0.05 0.02 0.07 17 8 -0.04 0.12 0.10 -0.01 0.07 0.04 0.02 -0.08 -0.06 18 1 -0.19 0.26 0.22 -0.04 0.08 0.09 0.01 -0.03 -0.14 19 8 -0.15 0.05 -0.02 -0.10 -0.02 0.07 -0.06 -0.15 -0.02 20 8 -0.09 -0.05 -0.03 -0.05 -0.03 -0.04 -0.20 -0.06 0.14 13 14 15 A A A Frequencies -- 461.3037 494.2571 587.4982 Red. masses -- 2.7118 3.2443 3.4545 Frc consts -- 0.3400 0.4670 0.7025 IR Inten -- 4.4945 22.1723 1.4228 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.05 -0.01 -0.20 0.08 0.08 -0.14 -0.07 -0.01 2 6 -0.06 -0.04 -0.05 0.12 0.10 0.13 -0.11 -0.04 -0.05 3 1 -0.08 -0.08 -0.07 0.08 0.16 0.20 -0.23 -0.08 -0.06 4 1 -0.07 -0.08 -0.06 0.25 0.29 0.35 -0.04 -0.06 0.06 5 6 -0.06 -0.01 -0.02 0.19 0.01 -0.06 -0.04 0.00 -0.04 6 1 -0.10 -0.01 -0.01 0.27 0.04 -0.05 -0.16 -0.03 -0.04 7 6 -0.01 -0.03 0.06 0.15 -0.02 -0.05 0.11 0.05 0.20 8 1 -0.02 -0.24 -0.15 0.23 -0.20 -0.23 0.14 -0.03 0.12 9 1 0.18 -0.13 0.31 0.23 -0.15 0.20 0.24 0.04 0.26 10 6 -0.08 0.20 0.09 0.00 0.07 0.02 0.20 0.09 0.02 11 1 -0.03 0.23 0.03 -0.02 0.08 0.00 0.44 0.14 -0.03 12 6 0.01 0.05 -0.16 -0.01 0.01 -0.05 0.00 0.00 0.00 13 1 -0.10 0.20 -0.51 -0.05 0.07 -0.18 -0.16 0.01 -0.06 14 1 0.20 -0.20 -0.01 0.02 -0.08 -0.03 -0.24 0.10 -0.21 15 1 0.14 -0.13 -0.32 0.02 -0.06 -0.07 -0.05 -0.28 0.28 16 8 0.09 0.01 -0.01 -0.17 -0.06 -0.07 0.06 -0.01 -0.03 17 8 0.00 0.00 0.01 -0.01 0.03 0.01 0.00 0.00 0.01 18 1 -0.04 0.05 0.01 0.09 -0.11 0.04 -0.03 0.03 0.02 19 8 0.01 -0.10 0.14 -0.09 -0.05 0.02 -0.01 -0.01 -0.19 20 8 0.03 0.00 -0.03 -0.11 -0.05 0.01 -0.15 -0.03 0.10 16 17 18 A A A Frequencies -- 608.4364 829.0721 857.8306 Red. masses -- 2.5003 4.0756 2.3485 Frc consts -- 0.5453 1.6505 1.0182 IR Inten -- 1.4320 10.0667 3.7672 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.08 0.20 -0.20 -0.03 -0.18 0.18 -0.03 0.22 2 6 -0.03 0.00 -0.03 -0.13 -0.07 -0.08 0.05 0.06 0.02 3 1 -0.30 -0.24 -0.22 -0.01 0.01 -0.03 -0.26 -0.13 -0.10 4 1 0.03 -0.18 0.03 -0.20 -0.02 -0.17 0.18 -0.08 0.20 5 6 -0.03 0.24 -0.08 0.04 -0.11 0.05 -0.02 0.09 -0.02 6 1 0.06 0.09 -0.24 0.01 -0.10 0.05 -0.28 0.04 -0.02 7 6 0.04 0.04 -0.07 0.21 -0.08 -0.13 0.02 -0.06 0.14 8 1 0.33 -0.21 -0.38 0.16 0.18 0.14 0.04 0.17 0.36 9 1 -0.09 -0.20 0.32 0.28 0.11 -0.46 -0.16 0.07 -0.16 10 6 0.01 -0.02 0.00 0.14 -0.02 -0.05 0.05 -0.10 -0.04 11 1 0.00 -0.03 0.03 -0.14 -0.07 -0.02 -0.10 -0.17 0.06 12 6 0.02 -0.02 0.03 0.02 0.06 -0.09 -0.02 0.10 -0.15 13 1 0.03 -0.04 0.06 -0.10 0.01 -0.01 -0.06 -0.02 0.08 14 1 0.03 -0.01 0.04 -0.16 0.26 -0.24 -0.16 0.38 -0.27 15 1 0.02 0.01 0.00 -0.03 -0.06 0.09 -0.09 0.17 -0.05 16 8 -0.03 0.02 0.14 -0.05 0.12 0.22 0.01 -0.04 -0.09 17 8 0.04 -0.14 -0.02 0.00 0.05 -0.05 0.01 -0.05 0.03 18 1 -0.01 -0.06 -0.08 -0.03 0.10 -0.10 0.01 -0.05 0.03 19 8 -0.02 0.00 0.00 -0.10 -0.01 0.14 -0.04 0.00 0.11 20 8 -0.01 -0.01 0.00 -0.03 -0.02 -0.03 0.02 0.00 -0.02 19 20 21 A A A Frequencies -- 901.1052 914.4111 956.4503 Red. masses -- 2.1614 1.6650 2.2839 Frc consts -- 1.0340 0.8202 1.2310 IR Inten -- 5.1139 1.2468 9.3787 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.06 -0.12 0.33 0.04 0.19 0.12 0.10 -0.11 2 6 -0.02 -0.03 0.03 0.02 0.06 0.06 -0.09 -0.03 0.05 3 1 0.26 0.10 0.10 0.01 -0.08 -0.08 0.32 0.07 0.05 4 1 -0.18 0.05 -0.20 -0.06 -0.12 -0.09 -0.39 -0.03 -0.40 5 6 -0.03 0.01 0.05 -0.06 0.04 0.01 -0.03 0.05 0.08 6 1 0.18 0.08 0.09 -0.17 0.05 0.05 0.11 0.26 0.27 7 6 -0.10 0.09 -0.06 -0.01 -0.09 -0.10 0.13 0.02 -0.03 8 1 -0.13 -0.22 -0.35 -0.10 0.12 0.12 0.30 0.08 0.01 9 1 -0.16 -0.12 0.29 -0.02 0.06 -0.38 0.27 0.06 -0.05 10 6 0.15 0.04 -0.08 0.06 0.08 -0.01 -0.04 -0.04 0.04 11 1 0.22 -0.05 0.14 -0.10 0.16 -0.22 0.00 -0.05 0.07 12 6 0.07 -0.03 -0.02 0.06 0.00 0.09 -0.06 0.01 -0.04 13 1 0.00 -0.16 0.24 -0.19 0.14 -0.26 0.08 0.01 0.02 14 1 -0.15 0.29 -0.20 -0.05 -0.18 -0.04 0.08 -0.02 0.09 15 1 -0.03 -0.07 0.22 0.13 -0.46 0.24 -0.05 0.23 -0.19 16 8 0.02 -0.03 -0.08 -0.02 0.00 -0.05 -0.02 0.07 -0.13 17 8 0.00 -0.01 0.02 0.01 -0.04 0.03 0.03 -0.12 0.09 18 1 0.01 -0.04 0.06 0.01 -0.04 0.03 -0.02 -0.05 0.06 19 8 -0.08 0.00 0.12 -0.02 0.00 0.01 0.02 0.00 -0.04 20 8 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 981.3080 1031.3872 1067.6782 Red. masses -- 2.2347 1.6039 2.4717 Frc consts -- 1.2679 1.0052 1.6601 IR Inten -- 4.0616 1.1356 16.0461 Atom AN X Y Z X Y Z X Y Z 1 1 -0.55 -0.09 -0.27 0.11 -0.04 0.19 0.05 0.03 -0.02 2 6 0.01 -0.08 -0.11 0.04 0.06 -0.01 0.07 -0.01 0.06 3 1 -0.15 0.10 0.11 -0.23 -0.10 -0.11 0.23 0.08 0.13 4 1 0.22 0.20 0.25 0.18 -0.07 0.18 0.04 0.06 0.02 5 6 0.10 0.03 -0.01 -0.03 -0.09 -0.01 -0.07 -0.07 -0.12 6 1 0.10 0.18 0.13 -0.34 -0.09 0.03 0.05 -0.08 -0.17 7 6 -0.06 -0.02 0.04 0.01 0.00 -0.04 -0.08 -0.02 -0.05 8 1 -0.13 0.01 0.09 -0.36 -0.11 -0.07 0.20 0.00 -0.09 9 1 -0.32 -0.04 -0.03 0.41 0.07 -0.02 0.12 0.00 -0.01 10 6 0.01 0.01 -0.03 0.01 0.08 -0.04 -0.09 -0.02 0.18 11 1 -0.12 0.05 -0.16 0.21 0.02 0.16 0.01 -0.08 0.30 12 6 0.02 0.01 0.04 -0.01 -0.09 0.00 0.10 0.05 -0.08 13 1 -0.08 0.08 -0.14 0.19 -0.20 0.29 -0.22 -0.06 0.08 14 1 -0.01 -0.11 0.00 0.08 0.07 0.10 -0.27 0.40 -0.39 15 1 0.06 -0.19 0.08 -0.06 0.23 -0.09 -0.04 -0.16 0.34 16 8 -0.03 0.15 -0.05 -0.03 0.10 -0.02 -0.02 0.10 0.03 17 8 0.03 -0.13 0.09 0.01 -0.05 0.04 0.02 -0.04 0.03 18 1 -0.07 0.05 -0.03 -0.04 0.04 0.00 -0.06 0.08 -0.04 19 8 -0.01 0.00 0.02 -0.01 0.00 0.01 0.05 -0.02 -0.06 20 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1136.0758 1160.1466 1175.2323 Red. masses -- 2.3277 2.0204 2.0678 Frc consts -- 1.7701 1.6022 1.6827 IR Inten -- 9.5225 22.7830 9.4834 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.02 0.00 0.34 0.04 0.22 -0.14 -0.02 -0.09 2 6 0.08 -0.02 0.07 -0.10 0.10 0.00 0.01 -0.03 -0.03 3 1 0.25 0.10 0.16 -0.13 -0.22 -0.32 -0.06 0.03 0.04 4 1 0.07 0.07 0.07 -0.20 -0.28 -0.21 0.04 0.08 0.03 5 6 -0.15 -0.09 -0.11 0.18 -0.11 -0.02 0.02 0.10 0.02 6 1 -0.18 -0.18 -0.20 0.42 -0.20 -0.16 0.01 0.20 0.14 7 6 -0.02 0.04 0.00 -0.07 0.00 0.03 -0.06 -0.12 -0.11 8 1 0.27 -0.03 -0.12 -0.17 -0.07 -0.01 -0.31 -0.01 0.04 9 1 -0.09 -0.02 0.08 -0.21 -0.07 0.11 -0.12 -0.03 -0.28 10 6 0.15 -0.11 -0.03 0.04 -0.06 0.05 0.11 0.01 0.17 11 1 0.28 -0.04 -0.14 0.13 -0.06 0.07 0.57 -0.04 0.40 12 6 -0.10 0.07 0.04 -0.02 0.05 0.00 -0.07 0.04 -0.03 13 1 0.06 0.27 -0.35 -0.03 0.12 -0.16 0.07 0.10 -0.10 14 1 0.13 -0.30 0.21 0.00 -0.05 0.01 0.07 0.01 0.08 15 1 0.08 0.06 -0.32 0.02 -0.01 -0.05 -0.04 0.21 -0.19 16 8 0.00 0.07 0.01 -0.03 0.07 -0.03 0.00 -0.05 0.02 17 8 0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 0.01 -0.02 18 1 -0.04 0.06 -0.02 -0.02 0.02 0.00 0.02 -0.04 0.03 19 8 -0.04 0.02 0.03 -0.01 0.00 -0.01 0.02 0.01 -0.03 20 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 28 29 30 A A A Frequencies -- 1188.6395 1270.5178 1284.7472 Red. masses -- 2.3634 3.7822 1.8350 Frc consts -- 1.9673 3.5971 1.7846 IR Inten -- 17.2825 9.9187 5.4531 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.11 0.14 0.01 -0.01 0.04 0.04 0.05 -0.10 2 6 0.02 0.04 -0.09 0.01 0.01 0.01 -0.02 -0.03 0.03 3 1 -0.38 -0.06 -0.10 0.02 0.00 0.00 0.10 0.01 0.03 4 1 0.23 -0.05 0.21 0.00 -0.05 -0.01 -0.08 0.07 -0.06 5 6 -0.03 -0.07 0.20 -0.02 -0.05 0.01 0.04 0.06 -0.07 6 1 -0.30 -0.07 0.25 -0.08 -0.20 -0.13 -0.07 0.16 0.04 7 6 0.04 0.12 -0.12 0.05 0.01 0.00 -0.02 0.02 0.04 8 1 0.10 -0.08 -0.32 0.18 0.06 0.02 -0.54 -0.13 0.01 9 1 0.05 -0.05 0.20 -0.74 -0.14 -0.02 0.62 0.12 0.10 10 6 -0.03 -0.13 0.05 0.03 0.08 0.04 -0.05 -0.11 -0.07 11 1 -0.01 -0.16 0.11 -0.23 0.11 -0.08 0.17 -0.12 0.01 12 6 0.03 0.09 0.01 -0.02 -0.05 -0.02 0.03 0.05 0.04 13 1 -0.19 0.19 -0.25 0.10 -0.10 0.12 -0.13 0.10 -0.13 14 1 -0.10 -0.05 -0.12 0.08 0.07 0.08 -0.08 -0.13 -0.08 15 1 0.07 -0.17 0.08 -0.07 0.12 -0.01 0.08 -0.15 0.03 16 8 0.02 -0.02 -0.05 0.00 0.02 -0.02 -0.01 -0.01 0.03 17 8 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 0.04 -0.08 0.08 -0.01 0.02 -0.02 -0.01 0.02 -0.03 19 8 0.02 0.01 -0.01 0.24 0.14 0.10 0.09 0.07 0.07 20 8 -0.02 -0.01 -0.01 -0.23 -0.14 -0.11 -0.07 -0.05 -0.05 31 32 33 A A A Frequencies -- 1309.7778 1348.9366 1371.7078 Red. masses -- 1.2610 1.2443 1.2486 Frc consts -- 1.2745 1.3340 1.3842 IR Inten -- 1.6704 7.2496 3.2932 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.05 0.10 0.05 -0.04 0.11 0.12 0.00 0.09 2 6 0.01 0.03 -0.05 0.01 0.02 -0.03 -0.02 0.03 -0.01 3 1 -0.12 0.00 -0.04 -0.05 0.04 0.00 0.04 0.01 -0.04 4 1 0.11 -0.03 0.10 0.11 -0.01 0.11 0.07 -0.05 0.09 5 6 -0.04 -0.01 0.04 -0.08 -0.02 -0.01 -0.01 -0.06 -0.07 6 1 0.50 0.07 0.04 0.50 0.19 0.11 0.02 0.49 0.51 7 6 -0.08 -0.05 0.01 -0.02 -0.01 0.02 0.00 0.04 -0.01 8 1 0.44 0.09 0.05 0.00 -0.03 0.00 -0.10 -0.04 -0.06 9 1 0.30 0.08 -0.08 0.16 0.05 -0.03 -0.07 -0.02 0.06 10 6 -0.04 -0.01 -0.02 0.07 0.03 -0.04 0.03 -0.03 0.07 11 1 0.46 0.19 -0.30 -0.49 -0.30 0.48 -0.11 0.17 -0.40 12 6 0.01 -0.01 -0.01 -0.03 0.03 0.01 0.00 -0.03 -0.02 13 1 0.00 -0.05 0.07 0.08 0.05 -0.01 0.00 -0.01 -0.04 14 1 0.03 -0.01 0.01 0.08 -0.08 0.11 -0.01 0.13 -0.02 15 1 -0.03 -0.01 0.06 0.02 -0.11 0.01 -0.05 0.12 -0.02 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 18 1 0.03 -0.08 0.07 -0.03 0.06 -0.04 -0.13 0.31 -0.26 19 8 0.01 0.03 0.04 0.02 -0.01 -0.02 -0.01 0.00 0.00 20 8 -0.02 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1392.0631 1407.5242 1413.9573 Red. masses -- 1.2725 1.1889 1.5553 Frc consts -- 1.4529 1.3878 1.8320 IR Inten -- 6.3678 57.1401 20.9454 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.03 -0.01 -0.16 -0.01 -0.05 0.18 -0.07 0.17 2 6 -0.02 0.01 0.01 0.03 0.00 0.01 -0.02 0.00 -0.04 3 1 0.08 -0.03 -0.05 -0.15 -0.04 0.01 0.11 0.17 0.12 4 1 -0.01 -0.07 0.01 -0.08 0.01 -0.14 0.11 0.04 0.16 5 6 0.06 -0.04 -0.04 0.00 0.04 0.07 -0.09 -0.01 0.01 6 1 -0.34 0.21 0.30 0.03 -0.27 -0.26 0.37 -0.04 -0.11 7 6 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.16 0.00 0.00 8 1 0.41 0.07 0.00 0.05 0.02 0.01 -0.38 0.00 0.11 9 1 -0.18 -0.01 -0.05 0.15 0.02 0.00 -0.39 -0.12 0.01 10 6 -0.06 0.04 -0.09 0.01 -0.01 0.01 -0.10 0.00 -0.04 11 1 0.32 -0.15 0.41 -0.01 0.01 -0.03 0.43 -0.02 0.15 12 6 0.00 0.05 0.00 -0.01 0.01 -0.01 0.04 0.00 0.03 13 1 -0.02 -0.04 0.16 0.03 0.00 0.02 -0.16 0.02 -0.06 14 1 0.08 -0.24 0.06 0.02 -0.01 0.02 -0.10 -0.05 -0.10 15 1 0.03 -0.21 0.10 0.00 -0.03 0.00 0.03 0.05 0.00 16 8 -0.01 -0.02 0.02 -0.02 -0.04 -0.03 0.00 0.00 -0.01 17 8 0.01 0.00 0.00 0.04 0.00 0.03 0.01 0.00 0.01 18 1 -0.08 0.18 -0.15 -0.27 0.64 -0.50 -0.08 0.17 -0.13 19 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 37 38 39 A A A Frequencies -- 1418.3703 1421.3190 1486.7468 Red. masses -- 1.3417 1.3597 1.0685 Frc consts -- 1.5903 1.6184 1.3916 IR Inten -- 21.7156 26.5194 1.3542 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.02 -0.06 0.49 -0.06 0.16 0.11 0.14 -0.22 2 6 0.04 0.01 0.03 -0.11 -0.05 -0.07 -0.01 -0.01 0.02 3 1 -0.13 -0.09 -0.05 0.34 0.29 0.19 0.00 -0.16 -0.15 4 1 -0.07 -0.04 -0.14 0.18 0.20 0.38 0.06 0.14 0.12 5 6 -0.04 -0.01 -0.02 0.05 0.03 0.04 -0.01 -0.01 0.00 6 1 0.10 0.03 0.00 -0.14 -0.18 -0.14 0.02 0.02 0.03 7 6 0.05 0.02 -0.01 -0.04 0.00 -0.01 0.00 -0.01 -0.06 8 1 -0.28 0.01 0.05 0.01 0.01 -0.02 -0.03 0.37 0.34 9 1 -0.08 -0.07 0.10 0.12 0.01 0.02 0.05 -0.25 0.42 10 6 0.00 -0.03 0.04 0.03 -0.01 0.04 -0.01 0.00 -0.01 11 1 0.03 0.07 -0.17 -0.10 0.04 -0.12 0.05 0.00 0.02 12 6 -0.03 0.09 -0.10 -0.02 0.03 -0.05 -0.03 -0.01 0.01 13 1 0.07 -0.17 0.45 0.08 -0.07 0.19 0.39 0.09 -0.10 14 1 0.32 -0.33 0.21 0.14 -0.10 0.10 -0.04 0.28 0.01 15 1 -0.09 -0.36 0.32 -0.04 -0.14 0.11 0.09 -0.26 -0.06 16 8 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.03 -0.07 0.05 -0.02 0.05 -0.04 0.00 0.00 -0.01 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.3327 1498.0797 1508.7133 Red. masses -- 1.0455 1.0760 1.0494 Frc consts -- 1.3736 1.4227 1.4074 IR Inten -- 7.0290 2.6851 1.4914 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.29 0.44 0.13 0.06 -0.09 -0.26 0.07 -0.17 2 6 0.01 0.02 -0.03 0.00 -0.01 0.01 -0.03 0.03 0.01 3 1 0.15 0.30 0.25 -0.13 -0.04 0.00 0.49 -0.16 -0.30 4 1 -0.05 -0.43 -0.18 -0.03 0.20 -0.01 0.21 -0.44 0.27 5 6 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 0.02 6 1 -0.08 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.05 -0.07 7 6 0.00 0.00 0.00 0.02 0.01 0.04 0.00 0.00 0.00 8 1 -0.03 0.05 0.05 0.00 -0.27 -0.24 -0.04 0.01 0.02 9 1 0.03 -0.03 0.07 -0.09 0.16 -0.30 0.05 0.00 0.01 10 6 -0.02 -0.01 0.00 -0.04 -0.02 -0.02 0.00 -0.01 -0.01 11 1 0.03 0.00 -0.01 0.11 -0.02 0.02 0.00 -0.02 0.02 12 6 -0.02 0.00 0.00 -0.02 -0.02 -0.02 0.01 -0.02 -0.01 13 1 0.32 0.07 -0.07 0.28 0.15 -0.29 -0.15 0.04 -0.15 14 1 0.00 0.23 0.04 0.23 0.43 0.26 0.18 0.06 0.16 15 1 0.06 -0.23 -0.01 -0.12 -0.19 0.31 -0.16 0.14 0.24 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1512.4788 3058.3092 3061.5161 Red. masses -- 1.0610 1.0379 1.0417 Frc consts -- 1.4301 5.7196 5.7529 IR Inten -- 14.7908 7.6857 5.2840 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.09 -0.16 -0.01 0.05 0.03 -0.10 0.49 0.26 2 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 1 0.20 -0.14 -0.19 0.00 -0.02 0.02 0.06 -0.33 0.30 4 1 0.11 -0.14 0.16 0.04 0.00 -0.03 0.39 0.04 -0.27 5 6 -0.01 0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 6 1 0.06 -0.02 -0.03 0.02 -0.11 0.11 0.01 -0.08 0.07 7 6 0.02 0.01 0.03 0.00 0.00 0.01 0.00 0.01 0.03 8 1 -0.02 -0.24 -0.22 -0.01 0.05 -0.05 -0.04 0.19 -0.18 9 1 -0.07 0.15 -0.27 0.01 -0.06 -0.03 0.07 -0.33 -0.17 10 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.05 -0.06 0.00 -0.03 -0.01 -0.01 0.04 0.02 12 6 -0.02 0.03 0.02 0.01 -0.04 0.02 0.00 0.01 0.00 13 1 0.34 -0.05 0.24 -0.06 0.61 0.30 0.01 -0.09 -0.04 14 1 -0.26 -0.03 -0.23 0.36 0.02 -0.37 -0.05 0.00 0.05 15 1 0.26 -0.31 -0.36 -0.41 -0.13 -0.19 0.06 0.02 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3065.9857 3070.1541 3092.7910 Red. masses -- 1.0553 1.0834 1.0854 Frc consts -- 5.8445 6.0167 6.1172 IR Inten -- 17.3498 11.8623 7.9144 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.26 0.14 0.00 0.02 0.01 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 3 1 0.04 -0.20 0.18 0.02 -0.10 0.10 0.00 0.01 -0.01 4 1 0.23 0.02 -0.16 0.01 0.00 -0.01 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 -0.06 0.06 0.00 0.00 -0.01 6 1 0.00 0.02 -0.02 -0.11 0.69 -0.65 0.01 -0.06 0.06 7 6 0.00 -0.02 -0.06 0.00 0.02 0.00 0.00 0.02 -0.01 8 1 0.07 -0.36 0.34 0.02 -0.06 0.06 0.04 -0.20 0.20 9 1 -0.13 0.61 0.32 0.03 -0.15 -0.08 0.02 -0.06 -0.03 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.07 -0.03 11 1 0.01 -0.09 -0.04 -0.01 0.04 0.02 -0.11 0.83 0.40 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 13 1 0.00 0.03 0.01 -0.01 0.11 0.05 0.01 -0.09 -0.05 14 1 0.02 0.00 -0.02 0.03 0.00 -0.03 0.09 0.01 -0.09 15 1 -0.02 0.00 -0.01 -0.07 -0.02 -0.04 -0.08 -0.02 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3117.5330 3139.4689 3139.9818 Red. masses -- 1.1013 1.1017 1.1016 Frc consts -- 6.3066 6.3976 6.3990 IR Inten -- 13.4470 2.1537 34.8892 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.07 0.04 -0.09 0.51 0.28 -0.07 0.41 0.22 2 6 0.00 -0.01 0.00 0.04 -0.05 -0.03 0.03 -0.05 -0.02 3 1 -0.01 0.07 -0.07 -0.04 0.20 -0.20 -0.03 0.17 -0.18 4 1 -0.02 -0.01 0.01 -0.34 -0.05 0.23 -0.25 -0.04 0.17 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.10 0.10 -0.01 0.05 -0.05 0.00 0.01 -0.01 7 6 -0.02 0.08 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.10 -0.52 0.53 0.00 0.01 -0.02 -0.01 0.05 -0.06 9 1 0.10 -0.47 -0.27 -0.01 0.02 0.01 -0.01 0.08 0.04 10 6 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 11 1 0.03 -0.24 -0.12 0.01 -0.10 -0.05 -0.02 0.16 0.07 12 6 0.00 -0.01 -0.01 -0.02 0.03 0.04 0.03 -0.04 -0.05 13 1 -0.01 0.07 0.03 0.04 -0.37 -0.17 -0.04 0.45 0.21 14 1 -0.06 -0.01 0.05 0.30 0.03 -0.31 -0.38 -0.04 0.40 15 1 0.06 0.02 0.02 -0.11 -0.03 -0.04 0.11 0.02 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3151.0620 3151.5403 3837.8942 Red. masses -- 1.1027 1.1027 1.0686 Frc consts -- 6.4508 6.4531 9.2732 IR Inten -- 6.7816 16.2899 31.2773 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 -0.02 -0.01 0.04 0.03 0.00 0.00 0.00 2 6 0.02 0.03 -0.05 -0.02 -0.04 0.05 0.00 0.00 0.00 3 1 0.08 -0.35 0.33 -0.09 0.40 -0.38 0.00 0.00 0.00 4 1 -0.37 -0.03 0.25 0.40 0.03 -0.27 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.01 -0.04 0.04 -0.01 0.07 -0.07 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.03 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 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 0.04 0.02 0.00 0.03 0.01 0.00 0.00 0.00 12 6 -0.06 -0.03 -0.01 -0.06 -0.02 -0.01 0.00 0.00 0.00 13 1 -0.03 0.17 0.08 -0.02 0.13 0.07 0.00 0.00 0.00 14 1 0.22 0.01 -0.24 0.21 0.01 -0.23 0.00 0.00 0.00 15 1 0.56 0.17 0.27 0.49 0.15 0.24 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.77 -0.59 -0.25 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 -- 652.292742131.388802269.99486 X 0.99953 0.00617 0.02990 Y -0.00550 0.99973 -0.02264 Z -0.03003 0.02247 0.99930 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13278 0.04064 0.03816 Rotational constants (GHZ): 2.76677 0.84674 0.79504 Zero-point vibrational energy 435804.1 (Joules/Mol) 104.15967 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.96 91.43 157.79 210.62 234.49 (Kelvin) 306.51 319.32 347.10 406.84 433.01 498.14 515.72 663.71 711.12 845.28 875.40 1192.85 1234.23 1296.49 1315.63 1376.12 1411.88 1483.93 1536.15 1634.56 1669.19 1690.90 1710.18 1827.99 1848.46 1884.48 1940.82 1973.58 2002.87 2025.11 2034.37 2040.72 2044.96 2139.09 2148.57 2155.40 2170.70 2176.12 4400.22 4404.83 4411.26 4417.26 4449.83 4485.43 4516.99 4517.73 4533.67 4534.36 5521.87 Zero-point correction= 0.165989 (Hartree/Particle) Thermal correction to Energy= 0.176999 Thermal correction to Enthalpy= 0.177943 Thermal correction to Gibbs Free Energy= 0.128283 Sum of electronic and zero-point Energies= -497.699160 Sum of electronic and thermal Energies= -497.688150 Sum of electronic and thermal Enthalpies= -497.687206 Sum of electronic and thermal Free Energies= -497.736866 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.068 38.376 104.518 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.536 Vibrational 109.291 32.414 32.991 Vibration 1 0.594 1.982 5.350 Vibration 2 0.597 1.972 4.344 Vibration 3 0.606 1.941 3.275 Vibration 4 0.617 1.907 2.719 Vibration 5 0.623 1.888 2.515 Vibration 6 0.644 1.821 2.018 Vibration 7 0.648 1.808 1.943 Vibration 8 0.658 1.777 1.794 Vibration 9 0.682 1.706 1.517 Vibration 10 0.693 1.672 1.412 Vibration 11 0.724 1.583 1.183 Vibration 12 0.733 1.558 1.129 Vibration 13 0.819 1.336 0.762 Vibration 14 0.850 1.263 0.673 Vibration 15 0.945 1.058 0.472 Vibration 16 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.986797D-59 -59.005772 -135.865812 Total V=0 0.220651D+18 17.343707 39.935360 Vib (Bot) 0.125752D-72 -72.900487 -167.859574 Vib (Bot) 1 0.541700D+01 0.733758 1.689541 Vib (Bot) 2 0.324814D+01 0.511634 1.178082 Vib (Bot) 3 0.186768D+01 0.271303 0.624699 Vib (Bot) 4 0.138657D+01 0.141940 0.326830 Vib (Bot) 5 0.123928D+01 0.093169 0.214530 Vib (Bot) 6 0.931168D+00 -0.030972 -0.071315 Vib (Bot) 7 0.890538D+00 -0.050347 -0.115929 Vib (Bot) 8 0.812317D+00 -0.090275 -0.207865 Vib (Bot) 9 0.678925D+00 -0.168178 -0.387245 Vib (Bot) 10 0.631562D+00 -0.199584 -0.459560 Vib (Bot) 11 0.534186D+00 -0.272308 -0.627012 Vib (Bot) 12 0.511876D+00 -0.290835 -0.669672 Vib (Bot) 13 0.368314D+00 -0.433782 -0.998820 Vib (Bot) 14 0.334217D+00 -0.475972 -1.095966 Vib (Bot) 15 0.257424D+00 -0.589350 -1.357029 Vib (Bot) 16 0.243284D+00 -0.613887 -1.413527 Vib (V=0) 0.281185D+04 3.448992 7.941598 Vib (V=0) 1 0.594002D+01 0.773788 1.781713 Vib (V=0) 2 0.378640D+01 0.578226 1.331415 Vib (V=0) 3 0.243345D+01 0.386223 0.889311 Vib (V=0) 4 0.197396D+01 0.295339 0.680043 Vib (V=0) 5 0.183634D+01 0.263954 0.607776 Vib (V=0) 6 0.155692D+01 0.192266 0.442708 Vib (V=0) 7 0.152130D+01 0.182215 0.419567 Vib (V=0) 8 0.145386D+01 0.162524 0.374225 Vib (V=0) 9 0.134317D+01 0.128132 0.295034 Vib (V=0) 10 0.130552D+01 0.115785 0.266605 Vib (V=0) 11 0.123168D+01 0.090498 0.208378 Vib (V=0) 12 0.121555D+01 0.084774 0.195200 Vib (V=0) 13 0.112101D+01 0.049610 0.114231 Vib (V=0) 14 0.110142D+01 0.041951 0.096596 Vib (V=0) 15 0.106238D+01 0.026278 0.060508 Vib (V=0) 16 0.105605D+01 0.023683 0.054532 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.635933D+06 5.803411 13.362849 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000046 -0.000002263 -0.000003378 2 6 -0.000001399 -0.000000952 -0.000007769 3 1 -0.000000821 0.000002453 -0.000005077 4 1 -0.000004040 0.000000555 0.000002146 5 6 -0.000007203 0.000028952 0.000043877 6 1 0.000001796 -0.000007388 -0.000003609 7 6 0.000008454 0.000005983 -0.000012163 8 1 0.000001796 0.000003010 -0.000002223 9 1 -0.000001539 -0.000005256 0.000000892 10 6 -0.000003673 -0.000009251 0.000004570 11 1 -0.000000426 0.000008599 0.000001289 12 6 -0.000000706 0.000006874 0.000003028 13 1 0.000000891 -0.000005276 -0.000002504 14 1 -0.000001952 -0.000002541 0.000003046 15 1 0.000002940 -0.000001564 0.000003240 16 8 0.000003490 -0.000037940 -0.000013602 17 8 -0.000008115 0.000007106 -0.000009519 18 1 0.000008700 0.000011128 0.000000777 19 8 0.000018530 0.000009257 0.000003749 20 8 -0.000016768 -0.000011484 -0.000006770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043877 RMS 0.000010486 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029374 RMS 0.000005421 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 --- 0.00127 0.00211 0.00265 0.00393 0.00433 Eigenvalues --- 0.00528 0.01459 0.03464 0.03752 0.03921 Eigenvalues --- 0.04122 0.04425 0.04486 0.04520 0.04580 Eigenvalues --- 0.05317 0.05531 0.06654 0.06930 0.07276 Eigenvalues --- 0.11184 0.12430 0.12465 0.13014 0.13387 Eigenvalues --- 0.14308 0.14591 0.17809 0.18073 0.18849 Eigenvalues --- 0.19222 0.20432 0.21690 0.24590 0.27698 Eigenvalues --- 0.28723 0.30059 0.30863 0.31799 0.32801 Eigenvalues --- 0.33635 0.33955 0.34196 0.34221 0.34455 Eigenvalues --- 0.34502 0.34641 0.34797 0.34897 0.35046 Eigenvalues --- 0.35215 0.44550 0.52809 0.53765 Angle between quadratic step and forces= 77.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036998 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 0.00000 0.00000 0.00001 0.00001 2.05980 R2 2.05720 0.00000 0.00000 0.00001 0.00001 2.05721 R3 2.05704 0.00001 0.00000 0.00002 0.00002 2.05705 R4 2.86824 0.00001 0.00000 0.00006 0.00006 2.86830 R5 2.06491 0.00000 0.00000 0.00001 0.00001 2.06492 R6 2.88084 0.00001 0.00000 0.00006 0.00006 2.88090 R7 2.69535 -0.00003 0.00000 -0.00015 -0.00015 2.69520 R8 2.06098 0.00000 0.00000 0.00000 0.00000 2.06098 R9 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 R10 2.86807 0.00000 0.00000 0.00000 0.00000 2.86808 R11 2.05976 0.00001 0.00000 0.00002 0.00002 2.05978 R12 2.85879 0.00000 0.00000 0.00000 0.00000 2.85879 R13 2.76160 0.00000 0.00000 0.00004 0.00004 2.76164 R14 2.06087 0.00001 0.00000 0.00002 0.00002 2.06089 R15 2.05813 0.00000 0.00000 0.00001 0.00001 2.05814 R16 2.05628 0.00000 0.00000 0.00001 0.00001 2.05629 R17 2.69912 0.00002 0.00000 0.00007 0.00007 2.69919 R18 1.81776 0.00001 0.00000 0.00002 0.00002 1.81778 R19 2.45559 -0.00002 0.00000 -0.00005 -0.00005 2.45554 A1 1.89277 0.00000 0.00000 -0.00001 -0.00001 1.89275 A2 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A3 1.91980 0.00000 0.00000 0.00000 0.00000 1.91981 A4 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A5 1.93304 0.00000 0.00000 0.00001 0.00001 1.93305 A6 1.92399 0.00000 0.00000 -0.00001 -0.00001 1.92398 A7 1.90550 0.00000 0.00000 -0.00004 -0.00004 1.90547 A8 1.95954 -0.00001 0.00000 -0.00007 -0.00007 1.95947 A9 1.95422 0.00000 0.00000 0.00003 0.00003 1.95425 A10 1.91570 0.00000 0.00000 -0.00006 -0.00006 1.91563 A11 1.75652 0.00000 0.00000 0.00008 0.00008 1.75660 A12 1.96113 0.00000 0.00000 0.00007 0.00007 1.96120 A13 1.90429 0.00000 0.00000 0.00005 0.00005 1.90433 A14 1.88997 0.00000 0.00000 -0.00007 -0.00007 1.88990 A15 1.98602 0.00000 0.00000 0.00001 0.00001 1.98603 A16 1.86945 0.00000 0.00000 0.00004 0.00004 1.86949 A17 1.90612 0.00000 0.00000 -0.00001 -0.00001 1.90611 A18 1.90445 0.00000 0.00000 -0.00001 -0.00001 1.90444 A19 1.94021 0.00000 0.00000 0.00000 0.00000 1.94021 A20 2.00973 0.00001 0.00000 0.00005 0.00005 2.00978 A21 1.82776 0.00000 0.00000 -0.00004 -0.00004 1.82772 A22 1.92290 0.00000 0.00000 0.00003 0.00003 1.92294 A23 1.84418 0.00000 0.00000 -0.00004 -0.00004 1.84415 A24 1.90924 0.00000 0.00000 -0.00002 -0.00002 1.90922 A25 1.93429 0.00000 0.00000 -0.00002 -0.00002 1.93426 A26 1.91977 0.00000 0.00000 0.00002 0.00002 1.91979 A27 1.91856 0.00000 0.00000 0.00001 0.00001 1.91858 A28 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A29 1.90411 0.00000 0.00000 -0.00002 -0.00002 1.90409 A30 1.88636 0.00000 0.00000 0.00001 0.00001 1.88636 A31 1.89567 0.00000 0.00000 -0.00002 -0.00002 1.89565 A32 1.76779 0.00001 0.00000 0.00000 0.00000 1.76779 A33 1.95651 0.00000 0.00000 0.00000 0.00000 1.95651 D1 -1.06911 0.00000 0.00000 0.00015 0.00015 -1.06896 D2 1.05945 0.00000 0.00000 0.00000 0.00000 1.05944 D3 -2.99866 0.00000 0.00000 0.00006 0.00006 -2.99861 D4 3.12198 0.00000 0.00000 0.00015 0.00015 3.12213 D5 -1.03265 0.00000 0.00000 0.00000 0.00000 -1.03266 D6 1.19242 0.00000 0.00000 0.00006 0.00006 1.19248 D7 1.02157 0.00000 0.00000 0.00015 0.00015 1.02172 D8 -3.13306 0.00000 0.00000 -0.00001 -0.00001 -3.13307 D9 -0.90799 0.00000 0.00000 0.00006 0.00006 -0.90793 D10 0.98590 0.00000 0.00000 -0.00026 -0.00026 0.98565 D11 -1.04321 0.00000 0.00000 -0.00028 -0.00028 -1.04350 D12 3.11923 0.00000 0.00000 -0.00023 -0.00023 3.11900 D13 3.10864 0.00000 0.00000 -0.00039 -0.00039 3.10825 D14 1.07953 0.00000 0.00000 -0.00042 -0.00042 1.07910 D15 -1.04122 0.00000 0.00000 -0.00036 -0.00036 -1.04158 D16 -1.23549 0.00000 0.00000 -0.00030 -0.00030 -1.23579 D17 3.01858 0.00000 0.00000 -0.00033 -0.00033 3.01825 D18 0.89784 0.00000 0.00000 -0.00027 -0.00027 0.89757 D19 -1.08087 0.00000 0.00000 -0.00009 -0.00009 -1.08095 D20 -3.10304 0.00000 0.00000 -0.00010 -0.00010 -3.10314 D21 1.14336 0.00000 0.00000 -0.00010 -0.00010 1.14326 D22 -1.09185 0.00000 0.00000 -0.00042 -0.00042 -1.09227 D23 1.11042 0.00000 0.00000 -0.00034 -0.00034 1.11008 D24 -3.07536 0.00000 0.00000 -0.00036 -0.00036 -3.07572 D25 1.04047 0.00000 0.00000 -0.00036 -0.00036 1.04011 D26 -3.04045 0.00000 0.00000 -0.00028 -0.00028 -3.04072 D27 -0.94304 0.00000 0.00000 -0.00030 -0.00030 -0.94334 D28 3.07866 0.00000 0.00000 -0.00033 -0.00033 3.07834 D29 -1.00225 0.00000 0.00000 -0.00024 -0.00024 -1.00250 D30 1.09515 0.00000 0.00000 -0.00027 -0.00027 1.09489 D31 0.89797 0.00000 0.00000 0.00003 0.00003 0.89800 D32 -1.20388 0.00000 0.00000 0.00003 0.00003 -1.20385 D33 3.00422 0.00000 0.00000 0.00000 0.00000 3.00422 D34 3.10909 0.00000 0.00000 0.00010 0.00010 3.10919 D35 1.00723 0.00000 0.00000 0.00010 0.00010 1.00733 D36 -1.06785 0.00000 0.00000 0.00007 0.00007 -1.06779 D37 -1.15408 0.00000 0.00000 0.00006 0.00006 -1.15401 D38 3.02725 0.00000 0.00000 0.00007 0.00007 3.02732 D39 0.95217 0.00000 0.00000 0.00003 0.00003 0.95220 D40 2.86572 0.00000 0.00000 0.00002 0.00002 2.86573 D41 0.81534 0.00000 0.00000 0.00005 0.00005 0.81538 D42 -1.25431 0.00000 0.00000 0.00004 0.00004 -1.25428 D43 -2.03341 0.00000 0.00000 -0.00032 -0.00032 -2.03373 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001593 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-8.716974D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0927 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5245 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4263 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0906 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0922 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5177 -DE/DX = 0.0 ! ! R11 R(10,11) 1.09 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5128 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4614 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4283 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2994 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4475 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6465 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9966 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7038 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7548 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2366 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1773 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2734 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.9684 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7614 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.6414 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.3642 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.1075 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.2874 -DE/DX = 0.0 ! ! A15 A(5,7,10) 113.7905 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1117 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.2128 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.1171 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.1659 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.1491 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.7229 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.1743 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6639 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.3912 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.8264 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.9947 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.9257 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.8598 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0973 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0803 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.6136 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2872 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0999 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.2553 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 60.7018 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.8108 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.8762 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.1667 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.3207 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.5318 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.5111 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -52.0237 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.488 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -59.7717 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 178.7187 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 178.1119 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.8522 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -59.6574 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -70.7884 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 172.9519 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 51.4423 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.9292 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -177.7911 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 65.5096 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -62.5583 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 63.6224 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -176.2051 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 59.6144 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -174.2049 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -54.0325 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 176.3945 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -57.4248 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 62.7476 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 51.4501 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -68.9773 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 172.129 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 178.1376 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 57.7102 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -61.1835 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -66.1238 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 173.4488 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 54.5551 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 164.1934 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 46.7153 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -71.8669 -DE/DX = 0.0 ! ! 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