Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204127/Gau-5117.inp" -scrdir="/scratch/8204127/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 5134. 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 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p691.chk ------------------------------------------ #opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------ 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.06799 2.72261 0.71326 6 0.80354 2.30045 0.20374 1 0.78489 2.63154 -0.84084 1 1.71084 2.68933 0.67526 6 0.77852 0.77462 0.29027 1 0.85038 0.45727 1.33807 6 -0.48284 0.1775 -0.36335 1 -0.5198 0.50307 -1.41481 6 -1.74642 0.52665 0.3453 1 -1.69591 0.76653 1.40567 6 -3.07567 0.20928 -0.25143 1 -3.07226 0.33085 -1.34232 1 -3.86687 0.84249 0.16766 1 -3.36172 -0.83776 -0.0524 8 1.98068 0.36664 -0.38525 8 2.29935 -1.01295 -0.03472 1 1.98363 -1.47097 -0.83758 8 -0.35541 -1.26446 -0.56719 8 -0.30798 -1.92198 0.73024 1 0.659 -1.90393 0.89627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.0959 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5285 estimate D2E/DX2 ! ! R5 R(5,6) 1.0972 estimate D2E/DX2 ! ! R6 R(5,7) 1.541 estimate D2E/DX2 ! ! R7 R(5,15) 1.438 estimate D2E/DX2 ! ! R8 R(7,8) 1.1013 estimate D2E/DX2 ! ! R9 R(7,9) 1.4902 estimate D2E/DX2 ! ! R10 R(7,18) 1.4619 estimate D2E/DX2 ! ! R11 R(9,10) 1.0883 estimate D2E/DX2 ! ! R12 R(9,11) 1.4912 estimate D2E/DX2 ! ! R13 R(11,12) 1.0976 estimate D2E/DX2 ! ! R14 R(11,13) 1.0966 estimate D2E/DX2 ! ! R15 R(11,14) 1.1035 estimate D2E/DX2 ! ! R16 R(15,16) 1.4587 estimate D2E/DX2 ! ! R17 R(16,17) 0.9767 estimate D2E/DX2 ! ! R18 R(18,19) 1.4553 estimate D2E/DX2 ! ! R19 R(19,20) 0.9813 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2832 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.8277 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2261 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5139 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.809 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1226 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.9826 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.0976 estimate D2E/DX2 ! ! A9 A(2,5,15) 104.0597 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.2792 estimate D2E/DX2 ! ! A11 A(6,5,15) 108.1685 estimate D2E/DX2 ! ! A12 A(7,5,15) 112.0293 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.534 estimate D2E/DX2 ! ! A14 A(5,7,9) 113.6756 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.7155 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.8719 estimate D2E/DX2 ! ! A17 A(8,7,18) 99.2878 estimate D2E/DX2 ! ! A18 A(9,7,18) 111.7972 estimate D2E/DX2 ! ! A19 A(7,9,10) 118.3987 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.0429 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.5649 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.799 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.55 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.1503 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.5485 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.5671 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.9735 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.7591 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.0997 estimate D2E/DX2 ! ! A30 A(7,18,19) 108.9164 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.0584 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -63.0921 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.9785 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -178.7565 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.0609 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.8685 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 61.3965 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.9931 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.9363 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -58.6712 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 57.7958 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -66.0733 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 166.262 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -179.3011 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 56.8298 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -70.8349 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -58.7634 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 177.3675 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 49.7028 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 162.7892 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 45.8554 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -75.9002 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -25.4213 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 170.8705 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -148.0124 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 48.2794 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 102.2011 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -61.5071 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 66.5532 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -179.1273 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -62.1131 estimate D2E/DX2 ! ! D31 D(7,9,11,12) -36.3402 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -158.0962 estimate D2E/DX2 ! ! D33 D(7,9,11,14) 82.6076 estimate D2E/DX2 ! ! D34 D(10,9,11,12) 159.978 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 38.222 estimate D2E/DX2 ! ! D36 D(10,9,11,14) -81.0742 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 101.8122 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -89.2334 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.067993 2.722606 0.713264 2 6 0 0.803535 2.300453 0.203739 3 1 0 0.784890 2.631538 -0.840837 4 1 0 1.710840 2.689332 0.675258 5 6 0 0.778521 0.774615 0.290271 6 1 0 0.850378 0.457269 1.338071 7 6 0 -0.482837 0.177500 -0.363350 8 1 0 -0.519804 0.503071 -1.414805 9 6 0 -1.746416 0.526645 0.345296 10 1 0 -1.695906 0.766527 1.405668 11 6 0 -3.075675 0.209283 -0.251428 12 1 0 -3.072259 0.330845 -1.342317 13 1 0 -3.866870 0.842493 0.167659 14 1 0 -3.361716 -0.837763 -0.052397 15 8 0 1.980675 0.366643 -0.385254 16 8 0 2.299345 -1.012954 -0.034720 17 1 0 1.983634 -1.470973 -0.837577 18 8 0 -0.355413 -1.264460 -0.567191 19 8 0 -0.307977 -1.921979 0.730237 20 1 0 0.658996 -1.903929 0.896268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094253 0.000000 3 H 1.775087 1.095949 0.000000 4 H 1.779550 1.093965 1.777433 0.000000 5 C 2.165682 1.528494 2.174307 2.164157 0.000000 6 H 2.523002 2.164770 3.078859 2.482302 1.097158 7 C 2.794415 2.546227 2.803110 3.492882 1.541036 8 H 3.107917 2.757080 2.561647 3.758174 2.160247 9 C 2.788324 3.109451 3.499285 4.091297 2.537681 10 H 2.637379 3.169348 3.831370 3.979522 2.714215 11 C 4.036530 4.430399 4.595507 5.469928 3.932921 12 H 4.355634 4.614263 4.519100 5.701851 4.206041 13 H 4.273637 4.892814 5.084940 5.897399 4.647505 14 H 4.910303 5.221429 5.463701 6.220989 4.456315 15 O 3.309735 2.339272 2.601386 2.567563 1.438037 16 O 4.485329 3.643210 4.028116 3.815407 2.369373 17 H 4.919389 4.086640 4.274061 4.435225 2.786935 18 O 4.197484 3.827022 4.068657 4.630934 2.485734 19 O 4.650812 4.397908 4.939347 5.034167 2.940352 20 H 4.686878 4.263486 4.858379 4.717337 2.748839 6 7 8 9 10 6 H 0.000000 7 C 2.179579 0.000000 8 H 3.075357 1.101327 0.000000 9 C 2.780963 1.490206 2.145481 0.000000 10 H 2.565886 2.224391 3.067196 1.088340 0.000000 11 C 4.242864 2.595447 2.823514 1.491217 2.227162 12 H 4.752635 2.772543 2.559286 2.155049 3.104124 13 H 4.875520 3.489393 3.717829 2.151195 2.500304 14 H 4.620849 3.068452 3.424975 2.151502 2.733976 15 O 2.062919 2.470859 2.707579 3.801383 4.109082 16 O 2.479035 3.043964 3.485766 4.345453 4.604704 17 H 3.120229 3.004303 3.239945 4.393511 4.855674 18 O 2.836954 1.461861 1.967140 2.444500 3.132731 19 O 2.715156 2.373672 3.244525 2.865841 3.100100 20 H 2.409787 2.687521 3.538966 3.463707 3.596719 11 12 13 14 15 11 C 0.000000 12 H 1.097646 0.000000 13 H 1.096621 1.781353 0.000000 14 H 1.103512 1.764461 1.768294 0.000000 15 O 5.060568 5.142897 5.892871 5.486577 0.000000 16 O 5.516490 5.689441 6.442503 5.663799 1.458668 17 H 5.363156 5.391045 6.371108 5.439690 1.892469 18 O 3.109896 3.244545 4.160479 3.079763 2.854979 19 O 3.628512 4.124555 4.541423 3.333671 3.423454 20 H 4.441918 4.891599 5.343891 4.266474 2.923120 16 17 18 19 20 16 O 0.000000 17 H 0.976747 0.000000 18 O 2.719287 2.363662 0.000000 19 O 2.865242 2.812993 1.455301 0.000000 20 H 2.085982 2.224485 1.891999 0.981289 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.067993 2.722606 0.713264 2 6 0 0.803535 2.300453 0.203739 3 1 0 0.784890 2.631538 -0.840837 4 1 0 1.710840 2.689332 0.675258 5 6 0 0.778521 0.774615 0.290271 6 1 0 0.850378 0.457269 1.338071 7 6 0 -0.482837 0.177500 -0.363350 8 1 0 -0.519804 0.503071 -1.414805 9 6 0 -1.746416 0.526645 0.345296 10 1 0 -1.695906 0.766527 1.405668 11 6 0 -3.075675 0.209283 -0.251428 12 1 0 -3.072259 0.330845 -1.342317 13 1 0 -3.866870 0.842493 0.167659 14 1 0 -3.361716 -0.837763 -0.052397 15 8 0 1.980675 0.366643 -0.385254 16 8 0 2.299345 -1.012954 -0.034720 17 1 0 1.983634 -1.470973 -0.837577 18 8 0 -0.355413 -1.264460 -0.567191 19 8 0 -0.307977 -1.921979 0.730237 20 1 0 0.658996 -1.903929 0.896268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1041510 1.2681538 0.8799105 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 506.4420615216 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 = 506.4302052971 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-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) = -497.836568670 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32425 -19.32210 -19.31828 -19.30570 -10.35799 Alpha occ. eigenvalues -- -10.35530 -10.31076 -10.29511 -10.28874 -1.23409 Alpha occ. eigenvalues -- -1.21504 -1.03655 -1.00865 -0.89721 -0.85659 Alpha occ. eigenvalues -- -0.78934 -0.71652 -0.68464 -0.63815 -0.60964 Alpha occ. eigenvalues -- -0.59234 -0.57217 -0.55229 -0.53923 -0.52917 Alpha occ. eigenvalues -- -0.50627 -0.49199 -0.48884 -0.48184 -0.46214 Alpha occ. eigenvalues -- -0.45198 -0.44201 -0.40346 -0.39284 -0.38368 Alpha occ. eigenvalues -- -0.35552 -0.29439 Alpha virt. eigenvalues -- 0.02874 0.03485 0.03786 0.03819 0.05245 Alpha virt. eigenvalues -- 0.05441 0.05801 0.06042 0.06267 0.07527 Alpha virt. eigenvalues -- 0.07996 0.08451 0.09215 0.10343 0.11050 Alpha virt. eigenvalues -- 0.11277 0.11554 0.11873 0.12302 0.12478 Alpha virt. eigenvalues -- 0.12851 0.13365 0.13659 0.14680 0.15061 Alpha virt. eigenvalues -- 0.15598 0.15781 0.16093 0.16607 0.17899 Alpha virt. eigenvalues -- 0.18448 0.19168 0.19552 0.20014 0.20192 Alpha virt. eigenvalues -- 0.20533 0.21407 0.21828 0.22035 0.22621 Alpha virt. eigenvalues -- 0.23335 0.23535 0.24462 0.25298 0.25552 Alpha virt. eigenvalues -- 0.25929 0.26572 0.26876 0.27158 0.27575 Alpha virt. eigenvalues -- 0.28215 0.28379 0.29381 0.29639 0.30174 Alpha virt. eigenvalues -- 0.30486 0.31173 0.31774 0.32549 0.32786 Alpha virt. eigenvalues -- 0.33436 0.33767 0.34456 0.34757 0.35016 Alpha virt. eigenvalues -- 0.35413 0.36374 0.36818 0.37418 0.37945 Alpha virt. eigenvalues -- 0.38109 0.38704 0.39533 0.40062 0.40189 Alpha virt. eigenvalues -- 0.40877 0.41001 0.41501 0.42012 0.42514 Alpha virt. eigenvalues -- 0.42894 0.43187 0.43752 0.44264 0.44694 Alpha virt. eigenvalues -- 0.45213 0.45790 0.46154 0.46434 0.47385 Alpha virt. eigenvalues -- 0.47593 0.47979 0.48528 0.49293 0.49504 Alpha virt. eigenvalues -- 0.49810 0.50321 0.50544 0.50888 0.51582 Alpha virt. eigenvalues -- 0.52558 0.53085 0.54280 0.54413 0.54823 Alpha virt. eigenvalues -- 0.55427 0.56012 0.56481 0.56680 0.57346 Alpha virt. eigenvalues -- 0.57801 0.59140 0.59465 0.59627 0.60789 Alpha virt. eigenvalues -- 0.61146 0.61764 0.63609 0.63866 0.64555 Alpha virt. eigenvalues -- 0.65434 0.66017 0.66528 0.66908 0.67987 Alpha virt. eigenvalues -- 0.68986 0.70374 0.71409 0.72355 0.72711 Alpha virt. eigenvalues -- 0.73728 0.74236 0.75115 0.75179 0.75449 Alpha virt. eigenvalues -- 0.75992 0.77540 0.77844 0.78469 0.78692 Alpha virt. eigenvalues -- 0.79637 0.80262 0.82034 0.82427 0.83281 Alpha virt. eigenvalues -- 0.84232 0.84448 0.85284 0.85436 0.85994 Alpha virt. eigenvalues -- 0.86572 0.87148 0.87535 0.87787 0.88442 Alpha virt. eigenvalues -- 0.89864 0.90921 0.91079 0.91284 0.92199 Alpha virt. eigenvalues -- 0.93216 0.93677 0.93976 0.94716 0.95521 Alpha virt. eigenvalues -- 0.96169 0.96724 0.97335 0.98183 0.98805 Alpha virt. eigenvalues -- 0.99233 0.99414 0.99606 1.00923 1.01637 Alpha virt. eigenvalues -- 1.02178 1.03604 1.03888 1.04456 1.04867 Alpha virt. eigenvalues -- 1.05637 1.06058 1.06236 1.06783 1.07633 Alpha virt. eigenvalues -- 1.07918 1.08635 1.09517 1.09904 1.10653 Alpha virt. eigenvalues -- 1.11212 1.11612 1.12162 1.12666 1.13580 Alpha virt. eigenvalues -- 1.14010 1.15227 1.16091 1.16345 1.17288 Alpha virt. eigenvalues -- 1.17645 1.19228 1.19693 1.19832 1.20993 Alpha virt. eigenvalues -- 1.21270 1.22293 1.23634 1.24349 1.25202 Alpha virt. eigenvalues -- 1.26281 1.26370 1.27668 1.28342 1.29247 Alpha virt. eigenvalues -- 1.29482 1.29979 1.30881 1.31808 1.32981 Alpha virt. eigenvalues -- 1.33780 1.34619 1.35770 1.36064 1.36925 Alpha virt. eigenvalues -- 1.38207 1.38703 1.39196 1.39632 1.40681 Alpha virt. eigenvalues -- 1.41866 1.42171 1.42888 1.44074 1.45136 Alpha virt. eigenvalues -- 1.45539 1.46140 1.46882 1.47379 1.48916 Alpha virt. eigenvalues -- 1.49299 1.50677 1.51634 1.52450 1.52985 Alpha virt. eigenvalues -- 1.53365 1.54292 1.54669 1.55842 1.55939 Alpha virt. eigenvalues -- 1.56555 1.57369 1.57690 1.59096 1.59709 Alpha virt. eigenvalues -- 1.60563 1.61121 1.61743 1.62825 1.62985 Alpha virt. eigenvalues -- 1.63756 1.64107 1.65462 1.65768 1.66255 Alpha virt. eigenvalues -- 1.67374 1.67643 1.69326 1.69720 1.71259 Alpha virt. eigenvalues -- 1.71767 1.71905 1.72857 1.73407 1.74298 Alpha virt. eigenvalues -- 1.74726 1.76324 1.76617 1.78082 1.78996 Alpha virt. eigenvalues -- 1.79926 1.81009 1.82349 1.83361 1.84458 Alpha virt. eigenvalues -- 1.84774 1.86238 1.87088 1.87752 1.88415 Alpha virt. eigenvalues -- 1.89857 1.90238 1.90622 1.91388 1.92437 Alpha virt. eigenvalues -- 1.93310 1.95121 1.97201 1.97775 1.99420 Alpha virt. eigenvalues -- 2.00078 2.00488 2.01750 2.03091 2.04300 Alpha virt. eigenvalues -- 2.05680 2.06026 2.06773 2.08553 2.08660 Alpha virt. eigenvalues -- 2.09410 2.11030 2.12054 2.12351 2.13873 Alpha virt. eigenvalues -- 2.15280 2.16024 2.17097 2.17716 2.20491 Alpha virt. eigenvalues -- 2.20670 2.22648 2.23400 2.24506 2.24585 Alpha virt. eigenvalues -- 2.25823 2.26071 2.26920 2.27981 2.29640 Alpha virt. eigenvalues -- 2.30692 2.32618 2.32915 2.34792 2.36051 Alpha virt. eigenvalues -- 2.37505 2.38413 2.39241 2.40795 2.42050 Alpha virt. eigenvalues -- 2.46082 2.47113 2.48820 2.49117 2.51294 Alpha virt. eigenvalues -- 2.52559 2.54395 2.54509 2.55914 2.59031 Alpha virt. eigenvalues -- 2.60284 2.62471 2.65410 2.66052 2.67268 Alpha virt. eigenvalues -- 2.69352 2.70445 2.71333 2.73751 2.74855 Alpha virt. eigenvalues -- 2.75655 2.77110 2.77876 2.81459 2.82269 Alpha virt. eigenvalues -- 2.83426 2.84499 2.90260 2.91060 2.91584 Alpha virt. eigenvalues -- 2.93950 2.95423 2.96471 2.99545 3.00353 Alpha virt. eigenvalues -- 3.01779 3.05065 3.05454 3.08131 3.08493 Alpha virt. eigenvalues -- 3.12710 3.13609 3.15327 3.15850 3.16387 Alpha virt. eigenvalues -- 3.18781 3.20316 3.22343 3.22951 3.24115 Alpha virt. eigenvalues -- 3.24766 3.26430 3.29962 3.30000 3.31163 Alpha virt. eigenvalues -- 3.34454 3.36549 3.37038 3.38198 3.39969 Alpha virt. eigenvalues -- 3.40705 3.41728 3.43385 3.44741 3.45386 Alpha virt. eigenvalues -- 3.46210 3.47074 3.48193 3.48826 3.51143 Alpha virt. eigenvalues -- 3.52225 3.53955 3.54784 3.57907 3.58789 Alpha virt. eigenvalues -- 3.60103 3.60810 3.62936 3.63914 3.65503 Alpha virt. eigenvalues -- 3.66690 3.67532 3.68943 3.70078 3.70903 Alpha virt. eigenvalues -- 3.72943 3.73977 3.75256 3.76473 3.78219 Alpha virt. eigenvalues -- 3.79304 3.80458 3.81500 3.82996 3.84072 Alpha virt. eigenvalues -- 3.84760 3.87134 3.88173 3.89534 3.90886 Alpha virt. eigenvalues -- 3.91266 3.94234 3.95524 3.96607 3.97107 Alpha virt. eigenvalues -- 3.98252 4.00405 4.01424 4.02559 4.04029 Alpha virt. eigenvalues -- 4.05687 4.07300 4.07934 4.09964 4.11430 Alpha virt. eigenvalues -- 4.12352 4.12571 4.14369 4.15661 4.16982 Alpha virt. eigenvalues -- 4.17987 4.19540 4.21912 4.23605 4.24244 Alpha virt. eigenvalues -- 4.24526 4.25660 4.27483 4.29792 4.31352 Alpha virt. eigenvalues -- 4.32895 4.33634 4.34954 4.35831 4.37581 Alpha virt. eigenvalues -- 4.40168 4.42452 4.42815 4.44293 4.45032 Alpha virt. eigenvalues -- 4.47356 4.48073 4.48833 4.50788 4.52796 Alpha virt. eigenvalues -- 4.53496 4.55457 4.57171 4.58858 4.59769 Alpha virt. eigenvalues -- 4.61078 4.63624 4.63766 4.65374 4.65776 Alpha virt. eigenvalues -- 4.66443 4.68095 4.70051 4.71871 4.73166 Alpha virt. eigenvalues -- 4.73924 4.77326 4.79641 4.81333 4.82525 Alpha virt. eigenvalues -- 4.83836 4.85900 4.87573 4.91239 4.91834 Alpha virt. eigenvalues -- 4.92578 4.94929 4.96585 4.97088 4.98388 Alpha virt. eigenvalues -- 4.99600 5.02147 5.03382 5.04709 5.06327 Alpha virt. eigenvalues -- 5.09052 5.09293 5.10869 5.12801 5.14740 Alpha virt. eigenvalues -- 5.14917 5.17149 5.18453 5.19996 5.20973 Alpha virt. eigenvalues -- 5.22133 5.24383 5.25717 5.26433 5.28491 Alpha virt. eigenvalues -- 5.29489 5.33127 5.36769 5.38000 5.39128 Alpha virt. eigenvalues -- 5.41779 5.44513 5.46752 5.49044 5.50367 Alpha virt. eigenvalues -- 5.56311 5.58300 5.58488 5.59889 5.63243 Alpha virt. eigenvalues -- 5.69350 5.72270 5.75134 5.81290 5.83002 Alpha virt. eigenvalues -- 5.84633 5.89426 5.91417 5.92483 5.96096 Alpha virt. eigenvalues -- 5.97202 5.99857 6.03866 6.07182 6.13401 Alpha virt. eigenvalues -- 6.15892 6.25644 6.31488 6.34184 6.39454 Alpha virt. eigenvalues -- 6.39877 6.45214 6.47393 6.49687 6.50226 Alpha virt. eigenvalues -- 6.52059 6.53457 6.53566 6.55595 6.56811 Alpha virt. eigenvalues -- 6.60576 6.62140 6.66417 6.66704 6.70804 Alpha virt. eigenvalues -- 6.73686 6.75480 6.80232 6.83777 6.85400 Alpha virt. eigenvalues -- 6.89067 6.92274 6.93120 6.94365 6.96237 Alpha virt. eigenvalues -- 6.97046 6.98746 7.01296 7.03092 7.04890 Alpha virt. eigenvalues -- 7.08266 7.08947 7.09929 7.12325 7.15019 Alpha virt. eigenvalues -- 7.26099 7.28274 7.32186 7.38777 7.43210 Alpha virt. eigenvalues -- 7.43756 7.58883 7.63913 7.67521 7.72427 Alpha virt. eigenvalues -- 7.77719 7.81122 8.16100 8.16896 8.32712 Alpha virt. eigenvalues -- 8.37563 14.77787 15.14992 15.23517 15.76383 Alpha virt. eigenvalues -- 16.12390 16.93216 17.48445 18.18517 19.23164 Beta occ. eigenvalues -- -19.32425 -19.32210 -19.31645 -19.30571 -10.35796 Beta occ. eigenvalues -- -10.35608 -10.29968 -10.29499 -10.28942 -1.23355 Beta occ. eigenvalues -- -1.21307 -1.03596 -1.00609 -0.88409 -0.84907 Beta occ. eigenvalues -- -0.78705 -0.70879 -0.67503 -0.63548 -0.60594 Beta occ. eigenvalues -- -0.58963 -0.56381 -0.55088 -0.53524 -0.52777 Beta occ. eigenvalues -- -0.49607 -0.48791 -0.48383 -0.47748 -0.46036 Beta occ. eigenvalues -- -0.45089 -0.43834 -0.40319 -0.39151 -0.38056 Beta occ. eigenvalues -- -0.35329 Beta virt. eigenvalues -- -0.00283 0.03055 0.03648 0.03909 0.03929 Beta virt. eigenvalues -- 0.05467 0.05563 0.05941 0.06245 0.06460 Beta virt. eigenvalues -- 0.07639 0.08107 0.08574 0.09421 0.10533 Beta virt. eigenvalues -- 0.11102 0.11407 0.11713 0.11930 0.12425 Beta virt. eigenvalues -- 0.12586 0.13018 0.13515 0.13811 0.14839 Beta virt. eigenvalues -- 0.15164 0.15670 0.15961 0.16300 0.16768 Beta virt. eigenvalues -- 0.18033 0.18595 0.19230 0.19649 0.20225 Beta virt. eigenvalues -- 0.20344 0.20630 0.21477 0.22112 0.22220 Beta virt. eigenvalues -- 0.22704 0.23600 0.23809 0.24589 0.25356 Beta virt. eigenvalues -- 0.25636 0.26057 0.26660 0.26920 0.27393 Beta virt. eigenvalues -- 0.27649 0.28394 0.28475 0.29657 0.29731 Beta virt. eigenvalues -- 0.30435 0.30662 0.31343 0.31862 0.32701 Beta virt. eigenvalues -- 0.32931 0.33566 0.33835 0.34714 0.35063 Beta virt. eigenvalues -- 0.35173 0.35551 0.36646 0.36959 0.37652 Beta virt. eigenvalues -- 0.37988 0.38232 0.38767 0.39716 0.40203 Beta virt. eigenvalues -- 0.40440 0.40849 0.41173 0.41607 0.42119 Beta virt. eigenvalues -- 0.42720 0.43050 0.43503 0.43948 0.44293 Beta virt. eigenvalues -- 0.44801 0.45450 0.45835 0.46195 0.46551 Beta virt. eigenvalues -- 0.47567 0.47691 0.48037 0.48639 0.49404 Beta virt. eigenvalues -- 0.49557 0.49794 0.50447 0.50697 0.51004 Beta virt. eigenvalues -- 0.51662 0.52585 0.53101 0.54331 0.54518 Beta virt. eigenvalues -- 0.54890 0.55548 0.56062 0.56703 0.56933 Beta virt. eigenvalues -- 0.57409 0.57916 0.59223 0.59640 0.59788 Beta virt. eigenvalues -- 0.60842 0.61240 0.61815 0.63571 0.64016 Beta virt. eigenvalues -- 0.64600 0.65547 0.66080 0.66546 0.66929 Beta virt. eigenvalues -- 0.67983 0.69064 0.70399 0.71369 0.72390 Beta virt. eigenvalues -- 0.72797 0.73716 0.74333 0.75117 0.75244 Beta virt. eigenvalues -- 0.75477 0.76013 0.77899 0.78012 0.78516 Beta virt. eigenvalues -- 0.78740 0.79770 0.80271 0.82097 0.82547 Beta virt. eigenvalues -- 0.83350 0.84248 0.84575 0.85420 0.85542 Beta virt. eigenvalues -- 0.86066 0.86605 0.87109 0.87581 0.87866 Beta virt. eigenvalues -- 0.88496 0.90000 0.90924 0.91086 0.91322 Beta virt. eigenvalues -- 0.92261 0.93425 0.93830 0.94072 0.94737 Beta virt. eigenvalues -- 0.95703 0.96226 0.96739 0.97416 0.98171 Beta virt. eigenvalues -- 0.98886 0.99284 0.99448 0.99703 1.01029 Beta virt. eigenvalues -- 1.01765 1.02230 1.03664 1.03893 1.04510 Beta virt. eigenvalues -- 1.04946 1.05593 1.06071 1.06402 1.06829 Beta virt. eigenvalues -- 1.07690 1.07942 1.08755 1.09554 1.09943 Beta virt. eigenvalues -- 1.10744 1.11237 1.11664 1.12185 1.12668 Beta virt. eigenvalues -- 1.13601 1.14068 1.15269 1.16140 1.16299 Beta virt. eigenvalues -- 1.17336 1.17905 1.19260 1.19655 1.20064 Beta virt. eigenvalues -- 1.21009 1.21303 1.22352 1.23630 1.24431 Beta virt. eigenvalues -- 1.25252 1.26279 1.26570 1.27716 1.28316 Beta virt. eigenvalues -- 1.29291 1.29414 1.29961 1.30888 1.31833 Beta virt. eigenvalues -- 1.32951 1.33944 1.34771 1.35731 1.36126 Beta virt. eigenvalues -- 1.37025 1.38233 1.38863 1.39196 1.39685 Beta virt. eigenvalues -- 1.40670 1.41946 1.42383 1.43028 1.44112 Beta virt. eigenvalues -- 1.45217 1.45566 1.46241 1.46906 1.47478 Beta virt. eigenvalues -- 1.48886 1.49434 1.50756 1.51753 1.52562 Beta virt. eigenvalues -- 1.53098 1.53528 1.54341 1.54729 1.55966 Beta virt. eigenvalues -- 1.56080 1.56628 1.57410 1.57790 1.59183 Beta virt. eigenvalues -- 1.59886 1.60605 1.61204 1.61884 1.62911 Beta virt. eigenvalues -- 1.63042 1.63841 1.64259 1.65602 1.66018 Beta virt. eigenvalues -- 1.66448 1.67490 1.67986 1.69439 1.69826 Beta virt. eigenvalues -- 1.71359 1.71850 1.72349 1.73165 1.73544 Beta virt. eigenvalues -- 1.74441 1.74785 1.76355 1.76743 1.78173 Beta virt. eigenvalues -- 1.79096 1.80027 1.81159 1.82606 1.83623 Beta virt. eigenvalues -- 1.84778 1.84876 1.86407 1.87188 1.87822 Beta virt. eigenvalues -- 1.88643 1.89918 1.90297 1.90749 1.91554 Beta virt. eigenvalues -- 1.92551 1.93395 1.95309 1.97273 1.97966 Beta virt. eigenvalues -- 1.99781 2.00373 2.00732 2.02030 2.03177 Beta virt. eigenvalues -- 2.04414 2.05900 2.06112 2.07005 2.08723 Beta virt. eigenvalues -- 2.08946 2.09484 2.11220 2.12192 2.12374 Beta virt. eigenvalues -- 2.14087 2.15323 2.16406 2.17227 2.17824 Beta virt. eigenvalues -- 2.20575 2.20736 2.22801 2.23585 2.24607 Beta virt. eigenvalues -- 2.24667 2.26041 2.26388 2.27036 2.28335 Beta virt. eigenvalues -- 2.29674 2.30995 2.32722 2.33045 2.34863 Beta virt. eigenvalues -- 2.36159 2.37715 2.38792 2.39361 2.40888 Beta virt. eigenvalues -- 2.42136 2.46304 2.47274 2.49076 2.49164 Beta virt. eigenvalues -- 2.51371 2.52616 2.54629 2.54713 2.55998 Beta virt. eigenvalues -- 2.59244 2.60367 2.62585 2.65459 2.66297 Beta virt. eigenvalues -- 2.67495 2.69480 2.70672 2.71489 2.73926 Beta virt. eigenvalues -- 2.74958 2.75758 2.77327 2.77997 2.81666 Beta virt. eigenvalues -- 2.82457 2.83778 2.84649 2.90586 2.91256 Beta virt. eigenvalues -- 2.91738 2.94025 2.95991 2.96558 2.99785 Beta virt. eigenvalues -- 3.00548 3.02463 3.05290 3.05843 3.08379 Beta virt. eigenvalues -- 3.08652 3.13073 3.13911 3.15539 3.16040 Beta virt. eigenvalues -- 3.16945 3.18996 3.20814 3.22659 3.23435 Beta virt. eigenvalues -- 3.24189 3.25110 3.27568 3.30173 3.30371 Beta virt. eigenvalues -- 3.31512 3.34952 3.37323 3.37471 3.38424 Beta virt. eigenvalues -- 3.40334 3.41564 3.42261 3.43825 3.45071 Beta virt. eigenvalues -- 3.45565 3.46486 3.47239 3.48335 3.49080 Beta virt. eigenvalues -- 3.51509 3.52869 3.54761 3.55700 3.58530 Beta virt. eigenvalues -- 3.59503 3.60526 3.61660 3.63273 3.64186 Beta virt. eigenvalues -- 3.65742 3.67020 3.68147 3.69196 3.70713 Beta virt. eigenvalues -- 3.71431 3.73262 3.74291 3.75652 3.77418 Beta virt. eigenvalues -- 3.79288 3.79785 3.80919 3.82266 3.83475 Beta virt. eigenvalues -- 3.84264 3.85218 3.87775 3.88751 3.90332 Beta virt. eigenvalues -- 3.91387 3.91881 3.94695 3.95858 3.96922 Beta virt. eigenvalues -- 3.97561 3.98846 4.00566 4.02062 4.02943 Beta virt. eigenvalues -- 4.04223 4.05873 4.07704 4.08163 4.10417 Beta virt. eigenvalues -- 4.11553 4.12554 4.12864 4.14922 4.15849 Beta virt. eigenvalues -- 4.17259 4.18496 4.19743 4.22352 4.23960 Beta virt. eigenvalues -- 4.24594 4.24701 4.25774 4.27796 4.30005 Beta virt. eigenvalues -- 4.31744 4.33134 4.34048 4.35148 4.36143 Beta virt. eigenvalues -- 4.37787 4.40485 4.42710 4.43419 4.44717 Beta virt. eigenvalues -- 4.45283 4.47777 4.48294 4.49094 4.51094 Beta virt. eigenvalues -- 4.53004 4.53780 4.55955 4.57522 4.59015 Beta virt. eigenvalues -- 4.60105 4.61472 4.63767 4.63989 4.65615 Beta virt. eigenvalues -- 4.66068 4.66807 4.68252 4.70284 4.72212 Beta virt. eigenvalues -- 4.73256 4.74063 4.77441 4.79936 4.81422 Beta virt. eigenvalues -- 4.82734 4.84057 4.86256 4.87762 4.91460 Beta virt. eigenvalues -- 4.92168 4.92761 4.95100 4.96847 4.97535 Beta virt. eigenvalues -- 4.98588 4.99860 5.02544 5.03707 5.04901 Beta virt. eigenvalues -- 5.06525 5.09191 5.09779 5.11125 5.13091 Beta virt. eigenvalues -- 5.15015 5.15120 5.17529 5.18607 5.20326 Beta virt. eigenvalues -- 5.21030 5.22306 5.24523 5.25925 5.26575 Beta virt. eigenvalues -- 5.28660 5.29900 5.33251 5.36922 5.38195 Beta virt. eigenvalues -- 5.39375 5.41968 5.44832 5.47079 5.49405 Beta virt. eigenvalues -- 5.50402 5.56412 5.58448 5.58635 5.60172 Beta virt. eigenvalues -- 5.63335 5.69462 5.72423 5.75560 5.81596 Beta virt. eigenvalues -- 5.83175 5.84876 5.89646 5.91489 5.92698 Beta virt. eigenvalues -- 5.96279 5.97522 6.00133 6.04053 6.07380 Beta virt. eigenvalues -- 6.13419 6.16024 6.25773 6.31527 6.34610 Beta virt. eigenvalues -- 6.39542 6.39952 6.45251 6.47459 6.49898 Beta virt. eigenvalues -- 6.50289 6.52089 6.53509 6.53659 6.55653 Beta virt. eigenvalues -- 6.56863 6.60602 6.62201 6.66518 6.66795 Beta virt. eigenvalues -- 6.70925 6.73773 6.75590 6.80316 6.83961 Beta virt. eigenvalues -- 6.85437 6.89100 6.92325 6.93168 6.94413 Beta virt. eigenvalues -- 6.96347 6.97158 6.98971 7.01473 7.03126 Beta virt. eigenvalues -- 7.04953 7.08326 7.08991 7.10034 7.12397 Beta virt. eigenvalues -- 7.15088 7.26199 7.28316 7.32208 7.39031 Beta virt. eigenvalues -- 7.43534 7.43859 7.58950 7.63992 7.67652 Beta virt. eigenvalues -- 7.72518 7.77860 7.81281 8.16115 8.17010 Beta virt. eigenvalues -- 8.32817 8.37589 14.77799 15.15092 15.23725 Beta virt. eigenvalues -- 15.76387 16.13953 16.93253 17.48455 18.18586 Beta virt. eigenvalues -- 19.23509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.355549 0.353457 -0.007736 -0.019534 -0.000074 0.000281 2 C 0.353457 6.314202 0.427694 0.478212 -0.319384 -0.159616 3 H -0.007736 0.427694 0.410862 -0.003910 -0.017300 0.001345 4 H -0.019534 0.478212 -0.003910 0.416552 -0.089903 -0.042931 5 C -0.000074 -0.319384 -0.017300 -0.089903 5.763847 0.430191 6 H 0.000281 -0.159616 0.001345 -0.042931 0.430191 0.710497 7 C -0.001822 0.053240 -0.061031 0.013570 -0.266368 -0.120337 8 H 0.016590 -0.061600 -0.025363 -0.006357 -0.115064 -0.000935 9 C -0.013769 0.011254 0.003107 0.011636 0.119788 -0.070877 10 H 0.003102 -0.018087 -0.000672 -0.000445 -0.019786 -0.019560 11 C 0.000419 0.006953 0.001857 -0.001383 0.007490 0.013855 12 H -0.000177 0.001861 0.000525 -0.000056 0.005324 0.002008 13 H 0.000349 0.000826 0.000395 -0.000181 -0.001973 -0.000084 14 H -0.000555 -0.001108 0.000049 0.000042 0.004959 0.000689 15 O -0.007693 0.044879 0.012308 0.034326 -0.235008 -0.104590 16 O 0.002519 -0.010626 -0.005402 -0.005124 -0.065582 -0.011721 17 H 0.000281 0.000501 -0.000317 -0.000997 -0.003179 0.016543 18 O -0.000023 -0.004850 0.006758 -0.003241 -0.000227 0.028061 19 O 0.000747 0.002447 -0.000440 0.000988 0.004304 -0.022139 20 H 0.000139 -0.001590 -0.000779 0.000317 -0.001205 -0.010861 7 8 9 10 11 12 1 H -0.001822 0.016590 -0.013769 0.003102 0.000419 -0.000177 2 C 0.053240 -0.061600 0.011254 -0.018087 0.006953 0.001861 3 H -0.061031 -0.025363 0.003107 -0.000672 0.001857 0.000525 4 H 0.013570 -0.006357 0.011636 -0.000445 -0.001383 -0.000056 5 C -0.266368 -0.115064 0.119788 -0.019786 0.007490 0.005324 6 H -0.120337 -0.000935 -0.070877 -0.019560 0.013855 0.002008 7 C 6.028566 0.315383 -0.257068 -0.016924 -0.061677 -0.009494 8 H 0.315383 0.795795 -0.311227 0.047208 -0.025203 -0.015580 9 C -0.257068 -0.311227 7.019808 0.167563 -0.083014 0.002976 10 H -0.016924 0.047208 0.167563 0.622421 -0.161258 -0.014735 11 C -0.061677 -0.025203 -0.083014 -0.161258 6.119787 0.409843 12 H -0.009494 -0.015580 0.002976 -0.014735 0.409843 0.370650 13 H 0.004809 -0.001623 -0.036830 -0.011447 0.426370 -0.006210 14 H -0.024076 -0.007213 -0.009329 -0.009537 0.392355 0.011786 15 O 0.076671 0.054085 0.019147 0.006250 -0.004920 -0.000629 16 O 0.013654 -0.007595 -0.001907 -0.002032 0.004010 0.000467 17 H 0.011157 -0.003163 -0.006842 -0.001578 0.001087 0.000140 18 O -0.174701 0.037899 -0.011647 0.010260 -0.024501 -0.009555 19 O -0.132377 0.004399 0.026378 0.014716 0.008703 -0.002854 20 H 0.019835 0.009340 0.002710 0.003143 0.001091 -0.000508 13 14 15 16 17 18 1 H 0.000349 -0.000555 -0.007693 0.002519 0.000281 -0.000023 2 C 0.000826 -0.001108 0.044879 -0.010626 0.000501 -0.004850 3 H 0.000395 0.000049 0.012308 -0.005402 -0.000317 0.006758 4 H -0.000181 0.000042 0.034326 -0.005124 -0.000997 -0.003241 5 C -0.001973 0.004959 -0.235008 -0.065582 -0.003179 -0.000227 6 H -0.000084 0.000689 -0.104590 -0.011721 0.016543 0.028061 7 C 0.004809 -0.024076 0.076671 0.013654 0.011157 -0.174701 8 H -0.001623 -0.007213 0.054085 -0.007595 -0.003163 0.037899 9 C -0.036830 -0.009329 0.019147 -0.001907 -0.006842 -0.011647 10 H -0.011447 -0.009537 0.006250 -0.002032 -0.001578 0.010260 11 C 0.426370 0.392355 -0.004920 0.004010 0.001087 -0.024501 12 H -0.006210 0.011786 -0.000629 0.000467 0.000140 -0.009555 13 H 0.359668 0.002218 -0.000366 0.000200 0.000055 0.000802 14 H 0.002218 0.344909 -0.000282 0.000263 0.000076 0.002684 15 O -0.000366 -0.000282 8.768287 -0.146332 0.019047 -0.000518 16 O 0.000200 0.000263 -0.146332 8.458286 0.198338 -0.019861 17 H 0.000055 0.000076 0.019047 0.198338 0.525860 0.005986 18 O 0.000802 0.002684 -0.000518 -0.019861 0.005986 8.800130 19 O 0.000818 0.004929 0.009231 -0.009633 0.002208 -0.197997 20 H -0.000118 0.000297 0.005683 -0.014108 -0.004868 0.031150 19 20 1 H 0.000747 0.000139 2 C 0.002447 -0.001590 3 H -0.000440 -0.000779 4 H 0.000988 0.000317 5 C 0.004304 -0.001205 6 H -0.022139 -0.010861 7 C -0.132377 0.019835 8 H 0.004399 0.009340 9 C 0.026378 0.002710 10 H 0.014716 0.003143 11 C 0.008703 0.001091 12 H -0.002854 -0.000508 13 H 0.000818 -0.000118 14 H 0.004929 0.000297 15 O 0.009231 0.005683 16 O -0.009633 -0.014108 17 H 0.002208 -0.004868 18 O -0.197997 0.031150 19 O 8.564023 0.161063 20 H 0.161063 0.510783 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000011 0.006234 -0.000832 -0.001564 -0.003181 -0.002535 2 C 0.006234 0.028350 0.002136 -0.005838 -0.016055 -0.003119 3 H -0.000832 0.002136 -0.001823 0.000190 0.000309 -0.000941 4 H -0.001564 -0.005838 0.000190 0.006438 -0.000413 0.001741 5 C -0.003181 -0.016055 0.000309 -0.000413 0.029119 0.006311 6 H -0.002535 -0.003119 -0.000941 0.001741 0.006311 -0.005035 7 C 0.006122 0.015131 0.001491 -0.004994 -0.017924 -0.000024 8 H 0.000690 0.006924 -0.001705 -0.000430 -0.015073 -0.001716 9 C -0.008340 -0.017757 0.000187 0.007332 0.004253 0.004223 10 H -0.000618 -0.002282 -0.000281 0.000088 0.002673 -0.000505 11 C 0.001055 0.001326 -0.000274 -0.000639 -0.004439 -0.001841 12 H -0.000032 -0.000528 -0.000058 -0.000020 0.000573 0.000006 13 H 0.000421 0.000596 0.000007 -0.000055 -0.000716 -0.000202 14 H -0.000336 -0.000356 -0.000021 0.000035 0.000596 0.000156 15 O -0.000403 -0.000961 -0.000369 0.001108 0.002794 0.000695 16 O 0.000288 0.000885 0.000099 -0.000285 -0.002311 -0.000528 17 H -0.000039 -0.000276 -0.000009 0.000021 0.000606 0.000302 18 O -0.000955 -0.002869 0.000125 0.000231 0.016781 0.001062 19 O 0.000119 0.000613 -0.000016 -0.000016 -0.003947 -0.000808 20 H 0.000095 0.000273 -0.000007 -0.000046 -0.000152 -0.000407 7 8 9 10 11 12 1 H 0.006122 0.000690 -0.008340 -0.000618 0.001055 -0.000032 2 C 0.015131 0.006924 -0.017757 -0.002282 0.001326 -0.000528 3 H 0.001491 -0.001705 0.000187 -0.000281 -0.000274 -0.000058 4 H -0.004994 -0.000430 0.007332 0.000088 -0.000639 -0.000020 5 C -0.017924 -0.015073 0.004253 0.002673 -0.004439 0.000573 6 H -0.000024 -0.001716 0.004223 -0.000505 -0.001841 0.000006 7 C -0.019575 0.031001 -0.083671 0.014535 0.041930 0.005802 8 H 0.031001 0.042401 -0.037965 0.002524 0.005958 0.000756 9 C -0.083671 -0.037965 1.382721 -0.047373 -0.119404 -0.016910 10 H 0.014535 0.002524 -0.047373 -0.058232 0.011323 0.000706 11 C 0.041930 0.005958 -0.119404 0.011323 -0.040590 0.003205 12 H 0.005802 0.000756 -0.016910 0.000706 0.003205 -0.002745 13 H 0.004651 0.000014 -0.006657 -0.000252 0.010691 0.003130 14 H -0.004980 -0.000773 -0.001927 -0.000395 0.012954 0.001843 15 O -0.004862 -0.002654 0.003133 -0.000335 -0.000476 -0.000064 16 O 0.002321 0.000782 -0.000359 -0.000078 0.000182 -0.000009 17 H -0.000808 -0.000084 -0.000067 0.000081 0.000065 0.000011 18 O -0.034749 -0.016506 -0.003470 -0.005712 0.000127 0.000553 19 O 0.004617 0.002004 0.000706 0.002034 0.000206 -0.000068 20 H 0.000712 0.000409 0.000649 0.000097 -0.000167 -0.000029 13 14 15 16 17 18 1 H 0.000421 -0.000336 -0.000403 0.000288 -0.000039 -0.000955 2 C 0.000596 -0.000356 -0.000961 0.000885 -0.000276 -0.002869 3 H 0.000007 -0.000021 -0.000369 0.000099 -0.000009 0.000125 4 H -0.000055 0.000035 0.001108 -0.000285 0.000021 0.000231 5 C -0.000716 0.000596 0.002794 -0.002311 0.000606 0.016781 6 H -0.000202 0.000156 0.000695 -0.000528 0.000302 0.001062 7 C 0.004651 -0.004980 -0.004862 0.002321 -0.000808 -0.034749 8 H 0.000014 -0.000773 -0.002654 0.000782 -0.000084 -0.016506 9 C -0.006657 -0.001927 0.003133 -0.000359 -0.000067 -0.003470 10 H -0.000252 -0.000395 -0.000335 -0.000078 0.000081 -0.005712 11 C 0.010691 0.012954 -0.000476 0.000182 0.000065 0.000127 12 H 0.003130 0.001843 -0.000064 -0.000009 0.000011 0.000553 13 H 0.012000 -0.006409 -0.000038 0.000025 0.000002 -0.000541 14 H -0.006409 0.044940 0.000083 -0.000041 0.000001 0.001556 15 O -0.000038 0.000083 0.000540 -0.000425 0.000328 0.001204 16 O 0.000025 -0.000041 -0.000425 0.000704 0.000192 -0.000099 17 H 0.000002 0.000001 0.000328 0.000192 -0.000199 -0.000621 18 O -0.000541 0.001556 0.001204 -0.000099 -0.000621 0.102390 19 O 0.000092 -0.000447 -0.000196 0.000023 0.000247 -0.001404 20 H 0.000035 -0.000120 -0.000185 -0.000021 -0.000143 0.000352 19 20 1 H 0.000119 0.000095 2 C 0.000613 0.000273 3 H -0.000016 -0.000007 4 H -0.000016 -0.000046 5 C -0.003947 -0.000152 6 H -0.000808 -0.000407 7 C 0.004617 0.000712 8 H 0.002004 0.000409 9 C 0.000706 0.000649 10 H 0.002034 0.000097 11 C 0.000206 -0.000167 12 H -0.000068 -0.000029 13 H 0.000092 0.000035 14 H -0.000447 -0.000120 15 O -0.000196 -0.000185 16 O 0.000023 -0.000021 17 H 0.000247 -0.000143 18 O -0.001404 0.000352 19 O -0.000885 0.000635 20 H 0.000635 -0.000201 Mulliken charges and spin densities: 1 2 1 H 0.317947 -0.003822 2 C -1.118665 0.012428 3 H 0.258053 -0.001791 4 H 0.218419 0.002885 5 C 0.799150 -0.000195 6 H 0.360181 -0.003164 7 C 0.588990 -0.043276 8 H 0.300226 0.016557 9 C -0.581859 1.059302 10 H 0.401398 -0.082004 11 C -1.031863 -0.078807 12 H 0.254220 -0.003878 13 H 0.262321 0.016794 14 H 0.286848 0.046360 15 O -0.549576 -0.001086 16 O -0.377812 0.001346 17 H 0.239667 -0.000390 18 O -0.476610 0.057452 19 O -0.439515 0.003510 20 H 0.288485 0.001778 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.324247 0.009700 5 C 1.159330 -0.003359 7 C 0.889216 -0.026719 9 C -0.180462 0.977299 11 C -0.228475 -0.019531 15 O -0.549576 -0.001086 16 O -0.138145 0.000956 18 O -0.476610 0.057452 19 O -0.151031 0.005288 Electronic spatial extent (au): = 1363.3917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9896 Y= 1.7515 Z= 0.0427 Tot= 2.0122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8113 YY= -54.8768 ZZ= -52.5981 XY= -3.6645 XZ= 0.2539 YZ= 1.5040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7159 YY= 0.2186 ZZ= 2.4973 XY= -3.6645 XZ= 0.2539 YZ= 1.5040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0458 YYY= -10.4123 ZZZ= -1.7507 XYY= 17.6370 XXY= -6.5924 XXZ= -0.7324 XZZ= 7.6473 YZZ= -4.6237 YYZ= -0.9229 XYZ= 2.4294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1029.1317 YYYY= -588.9740 ZZZZ= -138.3664 XXXY= -2.4748 XXXZ= -10.0485 YYYX= -16.9577 YYYZ= 1.1486 ZZZX= -1.7982 ZZZY= -3.6097 XXYY= -254.3035 XXZZ= -185.2945 YYZZ= -116.6677 XXYZ= 12.1593 YYXZ= -3.5040 ZZXY= -10.2201 N-N= 5.064302052971D+02 E-N=-2.179893535177D+03 KE= 4.946570815233D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00100 4.48311 1.59969 1.49540 2 C(13) 0.00519 5.83497 2.08206 1.94634 3 H(1) -0.00003 -0.15436 -0.05508 -0.05149 4 H(1) 0.00074 3.31442 1.18267 1.10557 5 C(13) -0.00044 -0.49973 -0.17832 -0.16669 6 H(1) 0.00001 0.04935 0.01761 0.01646 7 C(13) -0.01477 -16.60767 -5.92603 -5.53972 8 H(1) 0.00812 36.31308 12.95741 12.11274 9 C(13) 0.04205 47.27269 16.86807 15.76847 10 H(1) -0.01235 -55.21197 -19.70100 -18.41673 11 C(13) -0.02598 -29.21209 -10.42360 -9.74411 12 H(1) 0.00615 27.49668 9.81150 9.17191 13 H(1) 0.00778 34.76473 12.40492 11.59626 14 H(1) 0.02916 130.35043 46.51227 43.48022 15 O(17) 0.00016 -0.09794 -0.03495 -0.03267 16 O(17) 0.00022 -0.13213 -0.04715 -0.04407 17 H(1) -0.00001 -0.02375 -0.00848 -0.00792 18 O(17) 0.05028 -30.48068 -10.87627 -10.16726 19 O(17) 0.00509 -3.08560 -1.10102 -1.02925 20 H(1) -0.00002 -0.10394 -0.03709 -0.03467 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004106 0.003292 -0.007399 2 Atom 0.011987 -0.005189 -0.006797 3 Atom 0.002482 -0.000649 -0.001833 4 Atom 0.002735 -0.000846 -0.001890 5 Atom 0.013147 -0.006390 -0.006757 6 Atom 0.008258 -0.004742 -0.003516 7 Atom 0.011089 -0.011446 0.000356 8 Atom -0.000056 -0.006138 0.006194 9 Atom -0.553379 0.957692 -0.404313 10 Atom -0.072226 0.003530 0.068696 11 Atom 0.002340 0.010449 -0.012789 12 Atom 0.001391 -0.007413 0.006022 13 Atom 0.017125 -0.009208 -0.007917 14 Atom 0.005530 0.002671 -0.008202 15 Atom 0.001628 -0.002152 0.000525 16 Atom 0.002047 0.000216 -0.002263 17 Atom 0.002883 -0.001166 -0.001717 18 Atom -0.067059 0.128689 -0.061630 19 Atom 0.002650 0.012160 -0.014810 20 Atom 0.001471 0.000457 -0.001928 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009049 0.001488 0.003568 2 Atom 0.006021 -0.005064 -0.000310 3 Atom 0.004392 -0.002708 -0.001966 4 Atom 0.002822 0.000940 0.000591 5 Atom -0.000122 0.000326 -0.001691 6 Atom -0.000177 0.005475 -0.000430 7 Atom 0.001714 -0.011054 0.004746 8 Atom -0.001863 -0.014767 0.001216 9 Atom -0.010163 0.003073 -0.467956 10 Atom 0.000992 0.004341 0.015687 11 Atom 0.008073 0.008080 -0.001433 12 Atom 0.001662 0.012050 0.003735 13 Atom -0.002279 0.001062 -0.000669 14 Atom 0.011148 0.004157 0.001106 15 Atom 0.000320 0.004220 0.001304 16 Atom -0.000264 -0.000405 0.000563 17 Atom -0.001645 -0.001024 0.000520 18 Atom -0.150101 -0.084827 0.131361 19 Atom -0.010327 -0.000057 0.000026 20 Atom -0.004992 0.002036 -0.001529 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0087 -4.643 -1.657 -1.549 0.1806 -0.4031 0.8972 1 H(1) Bbb -0.0047 -2.488 -0.888 -0.830 0.6882 -0.5999 -0.4080 Bcc 0.0134 7.131 2.545 2.379 0.7027 0.6911 0.1691 Baa -0.0088 -1.176 -0.420 -0.392 0.3398 -0.5031 0.7946 2 C(13) Bbb -0.0062 -0.837 -0.299 -0.279 -0.1128 0.8170 0.5655 Bcc 0.0150 2.013 0.718 0.671 0.9337 0.2818 -0.2209 Baa -0.0037 -2.000 -0.714 -0.667 -0.5560 0.8286 0.0646 3 H(1) Bbb -0.0031 -1.663 -0.593 -0.555 0.3323 0.1504 0.9311 Bcc 0.0069 3.664 1.307 1.222 0.7618 0.5392 -0.3590 Baa -0.0024 -1.286 -0.459 -0.429 -0.4456 0.8751 -0.1888 4 H(1) Bbb -0.0021 -1.105 -0.394 -0.368 -0.2400 0.0864 0.9669 Bcc 0.0045 2.390 0.853 0.797 0.8625 0.4761 0.1715 Baa -0.0083 -1.111 -0.396 -0.370 -0.0075 0.6674 0.7446 5 C(13) Bbb -0.0049 -0.655 -0.234 -0.218 0.0171 0.7446 -0.6672 Bcc 0.0132 1.765 0.630 0.589 0.9998 -0.0077 0.0170 Baa -0.0058 -3.083 -1.100 -1.028 -0.3421 0.3097 0.8871 6 H(1) Bbb -0.0046 -2.475 -0.883 -0.826 0.1323 0.9506 -0.2808 Bcc 0.0104 5.558 1.983 1.854 0.9303 -0.0213 0.3662 Baa -0.0145 -1.950 -0.696 -0.651 -0.2556 0.8499 -0.4607 7 C(13) Bbb -0.0035 -0.472 -0.168 -0.157 0.4733 0.5255 0.7069 Bcc 0.0181 2.422 0.864 0.808 0.8430 -0.0374 -0.5367 Baa -0.0121 -6.458 -2.305 -2.154 0.7767 0.1164 0.6190 8 H(1) Bbb -0.0062 -3.330 -1.188 -1.111 -0.0365 0.9895 -0.1401 Bcc 0.0183 9.789 3.493 3.265 -0.6288 0.0862 0.7728 Baa -0.5534 -74.268 -26.501 -24.773 0.9998 0.0122 0.0176 9 C(13) Bbb -0.5496 -73.750 -26.316 -24.600 -0.0204 0.2963 0.9549 Bcc 1.1030 148.018 52.816 49.373 -0.0064 0.9550 -0.2965 Baa -0.0724 -38.610 -13.777 -12.879 0.9995 -0.0069 -0.0300 10 H(1) Bbb 0.0000 -0.027 -0.009 -0.009 0.0000 0.9749 -0.2225 Bcc 0.0724 38.636 13.786 12.888 0.0308 0.2224 0.9745 Baa -0.0171 -2.294 -0.819 -0.765 -0.4389 0.1745 0.8814 11 C(13) Bbb 0.0013 0.176 0.063 0.059 0.7009 -0.5473 0.4573 Bcc 0.0158 2.119 0.756 0.707 0.5622 0.8185 0.1179 Baa -0.0094 -5.028 -1.794 -1.677 0.5434 0.6140 -0.5724 12 H(1) Bbb -0.0072 -3.841 -1.371 -1.281 -0.5626 0.7725 0.2945 Bcc 0.0166 8.869 3.165 2.958 0.6230 0.1620 0.7652 Baa -0.0096 -5.125 -1.829 -1.709 0.0671 0.9413 0.3308 13 H(1) Bbb -0.0078 -4.143 -1.478 -1.382 -0.0701 -0.3263 0.9427 Bcc 0.0174 9.268 3.307 3.091 0.9953 -0.0865 0.0441 Baa -0.0100 -5.361 -1.913 -1.788 -0.4548 0.3266 0.8286 14 H(1) Bbb -0.0059 -3.154 -1.125 -1.052 -0.4805 0.6934 -0.5370 Bcc 0.0160 8.515 3.038 2.840 0.7499 0.6423 0.1584 Baa -0.0036 0.262 0.094 0.087 -0.5245 -0.4983 0.6904 15 O(17) Bbb -0.0019 0.135 0.048 0.045 -0.4293 0.8550 0.2909 Bcc 0.0055 -0.397 -0.142 -0.133 0.7352 0.1438 0.6624 Baa -0.0024 0.174 0.062 0.058 0.0767 -0.2015 0.9765 16 O(17) Bbb 0.0003 -0.020 -0.007 -0.007 0.1857 0.9651 0.1845 Bcc 0.0021 -0.155 -0.055 -0.052 0.9796 -0.1672 -0.1115 Baa -0.0020 -1.083 -0.387 -0.361 0.0166 -0.4921 0.8704 17 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 0.3907 0.8045 0.4474 Bcc 0.0037 1.977 0.706 0.660 0.9204 -0.3326 -0.2057 Baa -0.1540 11.144 3.977 3.717 0.8684 0.2669 0.4178 18 O(17) Bbb -0.1270 9.190 3.279 3.065 -0.2214 -0.5453 0.8085 Bcc 0.2810 -20.334 -7.256 -6.783 -0.4437 0.7946 0.4145 Baa -0.0148 1.072 0.382 0.357 0.0035 0.0004 1.0000 19 O(17) Bbb -0.0040 0.287 0.102 0.096 0.8421 0.5393 -0.0032 Bcc 0.0188 -1.359 -0.485 -0.453 -0.5393 0.8421 0.0016 Baa -0.0041 -2.182 -0.778 -0.728 0.6904 0.7078 -0.1497 20 H(1) Bbb -0.0026 -1.406 -0.502 -0.469 -0.1035 0.3015 0.9478 Bcc 0.0067 3.588 1.280 1.197 0.7160 -0.6389 0.2814 --------------------------------------------------------------------------------- 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 0.002650158 -0.001912185 -0.001655567 2 6 -0.000627706 -0.001300063 0.000079841 3 1 -0.000075665 -0.001791537 0.003368791 4 1 -0.003332618 -0.001842262 -0.001544714 5 6 0.004216081 -0.000559023 -0.003057034 6 1 -0.000923223 0.000526101 -0.002910215 7 6 0.001138767 -0.006421171 -0.000801717 8 1 -0.000017456 -0.000021309 0.003306682 9 6 0.000140771 -0.001868244 -0.000157594 10 1 0.000262313 -0.000423723 -0.003707488 11 6 0.000515524 0.000011095 -0.000108460 12 1 0.000608026 -0.000315491 0.003932023 13 1 0.003359612 -0.002263606 -0.001353477 14 1 0.001865006 0.003898846 -0.000476875 15 8 -0.003893241 -0.013238862 0.007111161 16 8 -0.006647581 0.011232850 -0.012659083 17 1 0.003013781 0.005501963 0.009610196 18 8 -0.001231504 0.001880913 0.016135063 19 8 0.010152433 0.008485796 -0.012953803 20 1 -0.011173477 0.000419910 -0.002157731 ------------------------------------------------------------------- Cartesian Forces: Max 0.016135063 RMS 0.005244463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017531808 RMS 0.004042890 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00389 0.00519 0.00563 0.00873 Eigenvalues --- 0.00882 0.00896 0.01004 0.01189 0.04177 Eigenvalues --- 0.04181 0.04888 0.05145 0.05626 0.05676 Eigenvalues --- 0.07121 0.07287 0.07492 0.08458 0.15450 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16289 0.18647 Eigenvalues --- 0.19554 0.20517 0.22092 0.25000 0.25000 Eigenvalues --- 0.28427 0.29563 0.33297 0.33317 0.33427 Eigenvalues --- 0.33536 0.33944 0.33998 0.34059 0.34134 Eigenvalues --- 0.34326 0.34358 0.35005 0.36732 0.37132 Eigenvalues --- 0.37559 0.39856 0.51135 0.52022 RFO step: Lambda=-4.29650077D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04731351 RMS(Int)= 0.00233512 Iteration 2 RMS(Cart)= 0.00215892 RMS(Int)= 0.00001961 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00001865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06784 -0.00362 0.00000 -0.01042 -0.01042 2.05742 R2 2.07104 -0.00375 0.00000 -0.01085 -0.01085 2.06019 R3 2.06729 -0.00408 0.00000 -0.01174 -0.01174 2.05555 R4 2.88844 -0.00687 0.00000 -0.02291 -0.02291 2.86552 R5 2.07333 -0.00299 0.00000 -0.00869 -0.00869 2.06464 R6 2.91214 -0.00662 0.00000 -0.02294 -0.02294 2.88920 R7 2.71750 -0.00919 0.00000 -0.02281 -0.02281 2.69469 R8 2.08121 -0.00316 0.00000 -0.00931 -0.00931 2.07189 R9 2.81608 -0.00683 0.00000 -0.02017 -0.02017 2.79591 R10 2.76252 -0.01098 0.00000 -0.02954 -0.02954 2.73298 R11 2.05666 -0.00369 0.00000 -0.01042 -0.01042 2.04625 R12 2.81799 -0.00674 0.00000 -0.01999 -0.01999 2.79801 R13 2.07425 -0.00394 0.00000 -0.01147 -0.01147 2.06278 R14 2.07231 -0.00425 0.00000 -0.01231 -0.01231 2.06000 R15 2.08533 -0.00427 0.00000 -0.01266 -0.01266 2.07268 R16 2.75648 -0.01736 0.00000 -0.04621 -0.04621 2.71028 R17 1.84578 -0.01145 0.00000 -0.02183 -0.02183 1.82395 R18 2.75012 -0.01753 0.00000 -0.04615 -0.04615 2.70397 R19 1.85437 -0.01137 0.00000 -0.02205 -0.02205 1.83232 A1 1.88990 0.00059 0.00000 0.00252 0.00250 1.89240 A2 1.89940 0.00049 0.00000 0.00333 0.00333 1.90273 A3 1.92381 -0.00059 0.00000 -0.00396 -0.00397 1.91984 A4 1.89393 0.00065 0.00000 0.00469 0.00469 1.89861 A5 1.93398 -0.00080 0.00000 -0.00502 -0.00503 1.92895 A6 1.92200 -0.00029 0.00000 -0.00123 -0.00123 1.92077 A7 1.91956 0.00078 0.00000 0.00141 0.00136 1.92091 A8 1.95647 -0.00262 0.00000 -0.01606 -0.01608 1.94039 A9 1.81618 0.00075 0.00000 0.00301 0.00303 1.81921 A10 1.92474 0.00042 0.00000 -0.00031 -0.00037 1.92437 A11 1.88790 -0.00028 0.00000 0.00683 0.00681 1.89471 A12 1.95528 0.00104 0.00000 0.00601 0.00601 1.96129 A13 1.89428 0.00026 0.00000 0.00177 0.00170 1.89597 A14 1.98401 -0.00213 0.00000 -0.01397 -0.01398 1.97003 A15 1.94980 0.00176 0.00000 0.00778 0.00772 1.95753 A16 1.93508 0.00060 0.00000 0.00041 0.00040 1.93548 A17 1.73290 0.00013 0.00000 0.01125 0.01122 1.74412 A18 1.95123 -0.00026 0.00000 -0.00369 -0.00367 1.94755 A19 2.06645 0.00033 0.00000 0.00100 0.00100 2.06745 A20 2.11260 -0.00151 0.00000 -0.00652 -0.00652 2.10607 A21 2.06935 0.00116 0.00000 0.00623 0.00623 2.07558 A22 1.95126 -0.00062 0.00000 -0.00391 -0.00392 1.94734 A23 1.94691 -0.00023 0.00000 -0.00094 -0.00094 1.94598 A24 1.93994 -0.00098 0.00000 -0.00632 -0.00633 1.93361 A25 1.89453 0.00059 0.00000 0.00424 0.00424 1.89877 A26 1.85995 0.00068 0.00000 0.00321 0.00319 1.86314 A27 1.86704 0.00069 0.00000 0.00443 0.00443 1.87147 A28 1.91566 -0.00155 0.00000 -0.00609 -0.00609 1.90957 A29 1.74707 -0.00043 0.00000 -0.00261 -0.00261 1.74445 A30 1.90095 -0.00330 0.00000 -0.01298 -0.01298 1.88797 A31 1.74635 -0.00093 0.00000 -0.00566 -0.00566 1.74069 D1 -1.10117 0.00029 0.00000 0.00233 0.00233 -1.09883 D2 1.04682 -0.00044 0.00000 -0.00826 -0.00825 1.03857 D3 -3.11989 -0.00014 0.00000 -0.00778 -0.00778 -3.12767 D4 3.09030 0.00045 0.00000 0.00499 0.00498 3.09528 D5 -1.04490 -0.00028 0.00000 -0.00560 -0.00560 -1.05051 D6 1.07157 0.00002 0.00000 -0.00513 -0.00513 1.06644 D7 0.99472 0.00034 0.00000 0.00316 0.00316 0.99788 D8 -3.14048 -0.00039 0.00000 -0.00743 -0.00742 3.13528 D9 -1.02401 -0.00009 0.00000 -0.00695 -0.00695 -1.03096 D10 1.00873 -0.00033 0.00000 0.00585 0.00583 1.01455 D11 -1.15320 0.00018 0.00000 0.01374 0.01370 -1.13949 D12 2.90182 0.00082 0.00000 0.02387 0.02387 2.92569 D13 -3.12939 -0.00086 0.00000 -0.00384 -0.00383 -3.13323 D14 0.99187 -0.00035 0.00000 0.00405 0.00405 0.99591 D15 -1.23630 0.00029 0.00000 0.01418 0.01421 -1.22209 D16 -1.02561 -0.00023 0.00000 0.00863 0.00864 -1.01698 D17 3.09565 0.00028 0.00000 0.01652 0.01652 3.11216 D18 0.86748 0.00092 0.00000 0.02665 0.02668 0.89416 D19 2.84121 0.00019 0.00000 -0.04900 -0.04900 2.79221 D20 0.80033 -0.00095 0.00000 -0.05517 -0.05516 0.74517 D21 -1.32471 -0.00195 0.00000 -0.06325 -0.06327 -1.38798 D22 -0.44369 -0.00022 0.00000 0.00983 0.00980 -0.43388 D23 2.98225 -0.00032 0.00000 0.00595 0.00593 2.98818 D24 -2.58330 0.00054 0.00000 0.01742 0.01741 -2.56589 D25 0.84263 0.00044 0.00000 0.01354 0.01354 0.85617 D26 1.78375 0.00018 0.00000 0.00561 0.00564 1.78939 D27 -1.07350 0.00008 0.00000 0.00174 0.00177 -1.07173 D28 1.16157 -0.00078 0.00000 -0.00059 -0.00063 1.16094 D29 -3.12636 0.00022 0.00000 0.00997 0.01001 -3.11635 D30 -1.08408 0.00088 0.00000 0.01500 0.01501 -1.06907 D31 -0.63426 0.00007 0.00000 0.00062 0.00062 -0.63364 D32 -2.75930 -0.00008 0.00000 -0.00140 -0.00140 -2.76070 D33 1.44177 -0.00014 0.00000 -0.00215 -0.00214 1.43963 D34 2.79214 0.00011 0.00000 -0.00243 -0.00244 2.78971 D35 0.66710 -0.00005 0.00000 -0.00445 -0.00445 0.66265 D36 -1.41501 -0.00011 0.00000 -0.00520 -0.00520 -1.42021 D37 1.77696 -0.00125 0.00000 -0.13218 -0.13218 1.64478 D38 -1.55742 0.00082 0.00000 0.08222 0.08222 -1.47519 Item Value Threshold Converged? Maximum Force 0.017532 0.000450 NO RMS Force 0.004043 0.000300 NO Maximum Displacement 0.186642 0.001800 NO RMS Displacement 0.047784 0.001200 NO Predicted change in Energy=-2.251349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.097842 2.660767 0.716581 2 6 0 0.778296 2.266382 0.204529 3 1 0 0.752280 2.603116 -0.832045 4 1 0 1.673876 2.661616 0.678797 5 6 0 0.779919 0.751490 0.271432 6 1 0 0.853532 0.422342 1.310627 7 6 0 -0.473881 0.168499 -0.380974 8 1 0 -0.516745 0.507809 -1.422666 9 6 0 -1.715693 0.523018 0.340988 10 1 0 -1.649379 0.762061 1.395016 11 6 0 -3.041842 0.216048 -0.241589 12 1 0 -3.042392 0.340520 -1.326044 13 1 0 -3.821337 0.847671 0.184759 14 1 0 -3.322714 -0.825391 -0.042805 15 8 0 1.973253 0.371705 -0.410548 16 8 0 2.337600 -0.961442 -0.027209 17 1 0 1.917595 -1.460263 -0.738810 18 8 0 -0.367689 -1.258922 -0.587784 19 8 0 -0.332659 -1.894157 0.693881 20 1 0 0.613769 -1.816109 0.889720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088741 0.000000 3 H 1.767561 1.090207 0.000000 4 H 1.772122 1.087752 1.770708 0.000000 5 C 2.148013 1.516369 2.155677 2.147949 0.000000 6 H 2.503707 2.151650 3.058933 2.467088 1.092558 7 C 2.749078 2.512344 2.763023 3.457110 1.528897 8 H 3.063835 2.723504 2.519835 3.722077 2.147251 9 C 2.707117 3.045968 3.434197 4.022052 2.507014 10 H 2.544135 3.094164 3.757293 3.894266 2.676573 11 C 3.944854 4.358480 4.521293 5.391282 3.893039 12 H 4.269219 4.544145 4.445549 5.625839 4.163039 13 H 4.175471 4.813497 5.003344 5.807912 4.603078 14 H 4.809341 5.141840 5.383599 6.135621 4.406461 15 O 3.286284 2.322938 2.578300 2.553428 1.425966 16 O 4.427753 3.592210 3.983349 3.750404 2.334458 17 H 4.812799 4.009460 4.228203 4.365650 2.684539 18 O 4.139824 3.790621 4.028564 4.598134 2.469214 19 O 4.561028 4.334024 4.871447 4.978100 2.900990 20 H 4.536384 4.142859 4.744808 4.606337 2.646214 6 7 8 9 10 6 H 0.000000 7 C 2.165173 0.000000 8 H 3.058734 1.096399 0.000000 9 C 2.747954 1.479531 2.132647 0.000000 10 H 2.527270 2.210939 3.047431 1.082827 0.000000 11 C 4.198318 2.572181 2.802888 1.480641 2.217106 12 H 4.704992 2.742262 2.533025 2.138324 3.085830 13 H 4.827306 3.462195 3.690481 2.136245 2.487861 14 H 4.563951 3.036121 3.399250 2.132608 2.717974 15 O 2.053968 2.455734 2.691282 3.767762 4.066436 16 O 2.430457 3.050629 3.500469 4.332248 4.570469 17 H 2.979366 2.915488 3.204213 4.277868 4.713305 18 O 2.814603 1.446229 1.959741 2.419720 3.107829 19 O 2.674619 2.330194 3.206727 2.807143 3.046446 20 H 2.290264 2.595441 3.467821 3.346493 3.467582 11 12 13 14 15 11 C 0.000000 12 H 1.091575 0.000000 13 H 1.090106 1.773833 0.000000 14 H 1.096813 1.756312 1.760552 0.000000 15 O 5.020354 5.098608 5.844502 5.442016 0.000000 16 O 5.510975 5.685630 6.422641 5.661971 1.434217 17 H 5.258638 5.309344 6.254189 5.324315 1.861977 18 O 3.073513 3.202699 4.118524 3.035972 2.858385 19 O 3.559178 4.051732 4.466285 3.259663 3.416302 20 H 4.332784 4.788337 5.221384 4.164976 2.885381 16 17 18 19 20 16 O 0.000000 17 H 0.965195 0.000000 18 O 2.778728 2.299102 0.000000 19 O 2.918939 2.702686 1.430879 0.000000 20 H 2.131386 2.116294 1.859230 0.969623 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.087888 2.660170 0.713789 2 6 0 0.787009 2.258908 0.204966 3 1 0 0.764472 2.591139 -0.833140 4 1 0 1.683871 2.651551 0.678965 5 6 0 0.780558 0.744343 0.278627 6 1 0 0.850726 0.419458 1.319401 7 6 0 -0.475212 0.165032 -0.373268 8 1 0 -0.514575 0.499904 -1.416534 9 6 0 -1.716333 0.529287 0.345028 10 1 0 -1.650501 0.772686 1.398089 11 6 0 -3.043115 0.226683 -0.238391 12 1 0 -3.041222 0.346310 -1.323389 13 1 0 -3.819980 0.864287 0.183833 14 1 0 -3.329785 -0.812369 -0.035435 15 8 0 1.973001 0.355255 -0.399657 16 8 0 2.329703 -0.978060 -0.009768 17 1 0 1.908255 -1.477844 -0.719839 18 8 0 -0.376185 -1.263837 -0.573533 19 8 0 -0.346607 -1.893514 0.711008 20 1 0 0.599893 -1.819561 0.908080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1705105 1.2794849 0.8952582 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.2449079285 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.2329170175 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000620 0.000512 0.001762 Ang= 0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.838229231 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000216400 0.000548491 -0.000267870 2 6 -0.001191805 0.001004974 0.001299474 3 1 0.000031744 0.000011250 0.000001709 4 1 -0.000089782 0.000176059 -0.000077989 5 6 0.003451399 0.003104674 -0.002363972 6 1 0.000212320 -0.000044802 0.000132032 7 6 0.000113867 -0.002649412 -0.002371916 8 1 0.000149916 0.000946609 0.000195950 9 6 -0.001445246 0.000461436 0.000712894 10 1 0.000018134 0.000377739 -0.000141194 11 6 -0.000270543 0.000246809 0.000149052 12 1 -0.000016828 -0.000036926 0.000022789 13 1 -0.000164282 -0.000237324 -0.000107135 14 1 -0.000129732 -0.000108623 -0.000090859 15 8 -0.000500372 -0.004898088 0.003953959 16 8 -0.004253129 0.004042594 -0.002987225 17 1 0.001551348 -0.001914397 -0.001045316 18 8 0.000583858 0.000407864 0.003970350 19 8 0.003348184 0.001425302 -0.004243025 20 1 -0.001615450 -0.002864231 0.003258290 ------------------------------------------------------------------- Cartesian Forces: Max 0.004898088 RMS 0.001861934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008074357 RMS 0.001628366 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.66D-03 DEPred=-2.25D-03 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5692D-01 Trust test= 7.38D-01 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00389 0.00548 0.00641 0.00862 Eigenvalues --- 0.00882 0.00895 0.01002 0.01479 0.04282 Eigenvalues --- 0.04292 0.04955 0.05120 0.05668 0.05706 Eigenvalues --- 0.07146 0.07311 0.07347 0.08355 0.14931 Eigenvalues --- 0.15480 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16079 0.16233 0.18527 Eigenvalues --- 0.19756 0.20677 0.22099 0.24311 0.25018 Eigenvalues --- 0.28482 0.30002 0.32454 0.33305 0.33440 Eigenvalues --- 0.33592 0.33967 0.34005 0.34099 0.34204 Eigenvalues --- 0.34341 0.34457 0.34673 0.35096 0.37036 Eigenvalues --- 0.38527 0.39672 0.50472 0.52339 RFO step: Lambda=-2.64310685D-03 EMin= 2.28268745D-03 Quartic linear search produced a step of -0.19069. Iteration 1 RMS(Cart)= 0.08657024 RMS(Int)= 0.00846300 Iteration 2 RMS(Cart)= 0.01181339 RMS(Int)= 0.00032644 Iteration 3 RMS(Cart)= 0.00037951 RMS(Int)= 0.00002614 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00002614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05742 -0.00010 0.00199 -0.00941 -0.00742 2.05000 R2 2.06019 0.00000 0.00207 -0.00955 -0.00748 2.05271 R3 2.05555 -0.00004 0.00224 -0.01044 -0.00820 2.04735 R4 2.86552 0.00170 0.00437 -0.01545 -0.01108 2.85444 R5 2.06464 0.00015 0.00166 -0.00728 -0.00563 2.05901 R6 2.88920 -0.00028 0.00437 -0.02097 -0.01660 2.87260 R7 2.69469 -0.00190 0.00435 -0.02400 -0.01965 2.67503 R8 2.07189 0.00010 0.00178 -0.00795 -0.00617 2.06572 R9 2.79591 0.00213 0.00385 -0.01254 -0.00869 2.78722 R10 2.73298 0.00076 0.00563 -0.02430 -0.01867 2.71431 R11 2.04625 -0.00005 0.00199 -0.00929 -0.00730 2.03894 R12 2.79801 0.00056 0.00381 -0.01622 -0.01241 2.78560 R13 2.06278 -0.00003 0.00219 -0.01017 -0.00798 2.05480 R14 2.06000 -0.00006 0.00235 -0.01098 -0.00864 2.05137 R15 2.07268 0.00012 0.00241 -0.01084 -0.00843 2.06425 R16 2.71028 -0.00375 0.00881 -0.04895 -0.04014 2.67014 R17 1.82395 0.00109 0.00416 -0.01751 -0.01335 1.81061 R18 2.70397 -0.00020 0.00880 -0.04107 -0.03227 2.67170 R19 1.83232 -0.00115 0.00420 -0.02126 -0.01706 1.81526 A1 1.89240 -0.00035 -0.00048 0.00045 -0.00002 1.89238 A2 1.90273 -0.00041 -0.00064 0.00178 0.00115 1.90388 A3 1.91984 0.00091 0.00076 0.00164 0.00240 1.92224 A4 1.89861 -0.00011 -0.00089 0.00253 0.00164 1.90025 A5 1.92895 -0.00021 0.00096 -0.00599 -0.00503 1.92392 A6 1.92077 0.00016 0.00023 -0.00031 -0.00008 1.92069 A7 1.92091 -0.00089 -0.00026 0.00376 0.00347 1.92439 A8 1.94039 0.00229 0.00307 -0.00143 0.00170 1.94209 A9 1.81921 0.00208 -0.00058 0.01752 0.01694 1.83616 A10 1.92437 -0.00040 0.00007 -0.00865 -0.00860 1.91577 A11 1.89471 0.00061 -0.00130 0.00392 0.00245 1.89716 A12 1.96129 -0.00360 -0.00115 -0.01349 -0.01468 1.94660 A13 1.89597 -0.00076 -0.00032 -0.00534 -0.00565 1.89032 A14 1.97003 0.00205 0.00267 -0.00483 -0.00218 1.96786 A15 1.95753 -0.00239 -0.00147 -0.00324 -0.00470 1.95283 A16 1.93548 -0.00069 -0.00008 -0.00135 -0.00146 1.93401 A17 1.74412 0.00109 -0.00214 0.01661 0.01448 1.75860 A18 1.94755 0.00049 0.00070 0.00031 0.00099 1.94854 A19 2.06745 0.00000 -0.00019 0.00114 0.00095 2.06840 A20 2.10607 0.00002 0.00124 -0.00549 -0.00425 2.10183 A21 2.07558 -0.00001 -0.00119 0.00569 0.00450 2.08008 A22 1.94734 -0.00007 0.00075 -0.00385 -0.00310 1.94423 A23 1.94598 0.00039 0.00018 0.00138 0.00156 1.94754 A24 1.93361 0.00011 0.00121 -0.00519 -0.00398 1.92963 A25 1.89877 -0.00011 -0.00081 0.00344 0.00263 1.90140 A26 1.86314 -0.00012 -0.00061 0.00178 0.00117 1.86431 A27 1.87147 -0.00023 -0.00084 0.00281 0.00197 1.87344 A28 1.90957 0.00131 0.00116 -0.00107 0.00009 1.90967 A29 1.74445 0.00316 0.00050 0.01375 0.01425 1.75870 A30 1.88797 0.00601 0.00247 0.00826 0.01073 1.89871 A31 1.74069 0.00807 0.00108 0.03607 0.03715 1.77783 D1 -1.09883 0.00025 -0.00044 0.00106 0.00064 -1.09820 D2 1.03857 0.00068 0.00157 -0.00829 -0.00673 1.03184 D3 -3.12767 -0.00115 0.00148 -0.01456 -0.01308 -3.14075 D4 3.09528 0.00024 -0.00095 0.00324 0.00231 3.09759 D5 -1.05051 0.00067 0.00107 -0.00611 -0.00506 -1.05556 D6 1.06644 -0.00116 0.00098 -0.01238 -0.01141 1.05504 D7 0.99788 0.00042 -0.00060 0.00412 0.00353 1.00141 D8 3.13528 0.00085 0.00142 -0.00523 -0.00383 3.13145 D9 -1.03096 -0.00098 0.00133 -0.01150 -0.01018 -1.04114 D10 1.01455 0.00086 -0.00111 0.04097 0.03986 1.05442 D11 -1.13949 0.00090 -0.00261 0.04989 0.04727 -1.09222 D12 2.92569 0.00053 -0.00455 0.05619 0.05162 2.97731 D13 -3.13323 0.00101 0.00073 0.03879 0.03949 -3.09374 D14 0.99591 0.00106 -0.00077 0.04770 0.04689 1.04281 D15 -1.22209 0.00069 -0.00271 0.05400 0.05124 -1.17085 D16 -1.01698 -0.00095 -0.00165 0.02851 0.02691 -0.99007 D17 3.11216 -0.00091 -0.00315 0.03742 0.03431 -3.13671 D18 0.89416 -0.00128 -0.00509 0.04372 0.03866 0.93282 D19 2.79221 0.00192 0.00934 0.10174 0.11115 2.90337 D20 0.74517 0.00161 0.01052 0.08671 0.09719 0.84236 D21 -1.38798 0.00406 0.01206 0.10376 0.11579 -1.27218 D22 -0.43388 0.00055 -0.00187 0.02010 0.01824 -0.41564 D23 2.98818 0.00050 -0.00113 0.01373 0.01261 3.00079 D24 -2.56589 0.00058 -0.00332 0.03150 0.02818 -2.53771 D25 0.85617 0.00053 -0.00258 0.02513 0.02255 0.87872 D26 1.78939 -0.00061 -0.00108 0.01199 0.01090 1.80029 D27 -1.07173 -0.00066 -0.00034 0.00561 0.00527 -1.06646 D28 1.16094 0.00181 0.00012 0.07573 0.07586 1.23680 D29 -3.11635 0.00060 -0.00191 0.07718 0.07524 -3.04111 D30 -1.06907 0.00058 -0.00286 0.08466 0.08181 -0.98726 D31 -0.63364 0.00005 -0.00012 -0.00020 -0.00032 -0.63396 D32 -2.76070 -0.00004 0.00027 -0.00289 -0.00262 -2.76332 D33 1.43963 -0.00007 0.00041 -0.00389 -0.00347 1.43615 D34 2.78971 0.00000 0.00046 -0.00588 -0.00542 2.78429 D35 0.66265 -0.00008 0.00085 -0.00856 -0.00772 0.65493 D36 -1.42021 -0.00012 0.00099 -0.00957 -0.00857 -1.42878 D37 1.64478 0.00311 0.02521 0.22382 0.24903 1.89380 D38 -1.47519 -0.00149 -0.01568 -0.08335 -0.09903 -1.57422 Item Value Threshold Converged? Maximum Force 0.008074 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.471164 0.001800 NO RMS Displacement 0.089483 0.001200 NO Predicted change in Energy=-1.636425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.116529 2.644720 0.735964 2 6 0 0.762837 2.265978 0.225976 3 1 0 0.732292 2.601989 -0.806546 4 1 0 1.649032 2.670462 0.700143 5 6 0 0.787771 0.756781 0.283668 6 1 0 0.863339 0.419920 1.317110 7 6 0 -0.451907 0.159593 -0.362327 8 1 0 -0.477965 0.472338 -1.409442 9 6 0 -1.696617 0.542584 0.330088 10 1 0 -1.640391 0.832467 1.367857 11 6 0 -3.008480 0.206700 -0.252231 12 1 0 -2.992602 0.283937 -1.336720 13 1 0 -3.793559 0.848467 0.135294 14 1 0 -3.282108 -0.823350 -0.012728 15 8 0 1.965630 0.378375 -0.404291 16 8 0 2.247334 -0.980929 -0.140786 17 1 0 2.035957 -1.375047 -0.988139 18 8 0 -0.344976 -1.265083 -0.510544 19 8 0 -0.431495 -1.863595 0.767399 20 1 0 0.490385 -1.889546 1.036110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084813 0.000000 3 H 1.761153 1.086250 0.000000 4 H 1.766112 1.083413 1.764997 0.000000 5 C 2.141645 1.510505 2.143930 2.139486 0.000000 6 H 2.499521 2.146765 3.047706 2.462296 1.089582 7 C 2.737623 2.501712 2.750447 3.441984 1.520113 8 H 3.074516 2.726046 2.522622 3.715672 2.132983 9 C 2.660900 3.004969 3.381225 3.982232 2.494036 10 H 2.450654 3.022308 3.672718 3.826796 2.660294 11 C 3.909457 4.323441 4.476388 5.354396 3.873151 12 H 4.259238 4.524801 4.419194 5.602595 4.140103 13 H 4.136167 4.772662 4.944211 5.767193 4.584648 14 H 4.754886 5.095341 5.336525 6.085314 4.375909 15 O 3.282056 2.325294 2.574373 2.563918 1.415567 16 O 4.416092 3.588962 3.946631 3.794441 2.308706 17 H 4.874859 4.043757 4.189193 4.400699 2.778516 18 O 4.110052 3.773341 4.025217 4.574970 2.449862 19 O 4.519414 4.332775 4.875771 4.989067 2.930354 20 H 4.584540 4.242514 4.860843 4.716886 2.767247 6 7 8 9 10 6 H 0.000000 7 C 2.148988 0.000000 8 H 3.039067 1.093133 0.000000 9 C 2.746385 1.474931 2.125091 0.000000 10 H 2.537998 2.204266 3.032213 1.078962 0.000000 11 C 4.183214 2.559376 2.795211 1.474075 2.210868 12 H 4.682903 2.723974 2.522733 2.127139 3.073124 13 H 4.823592 3.448016 3.677070 2.128068 2.481049 14 H 4.527573 3.016361 3.390108 2.120632 2.709793 15 O 2.044503 2.427779 2.643921 3.738761 4.043525 16 O 2.450159 2.938669 3.338972 4.254123 4.547396 17 H 3.148191 2.989352 3.148036 4.398538 4.892787 18 O 2.763979 1.436350 1.960698 2.408579 3.099387 19 O 2.682018 2.317323 3.193334 2.753447 3.015083 20 H 2.356202 2.653773 3.535099 3.346147 3.472696 11 12 13 14 15 11 C 0.000000 12 H 1.087351 0.000000 13 H 1.085537 1.768347 0.000000 14 H 1.092354 1.750101 1.754556 0.000000 15 O 4.979394 5.046029 5.803481 5.397798 0.000000 16 O 5.389477 5.521510 6.317856 5.533169 1.412975 17 H 5.337586 5.306613 6.339509 5.434851 1.849408 18 O 3.054033 3.176783 4.095964 3.011593 2.837454 19 O 3.459280 3.949490 4.365583 3.133161 3.485039 20 H 4.277397 4.741893 5.163367 4.058145 3.065056 16 17 18 19 20 16 O 0.000000 17 H 0.958132 0.000000 18 O 2.633921 2.430850 0.000000 19 O 2.963111 3.067395 1.413803 0.000000 20 H 2.301639 2.598285 1.865455 0.960595 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053819 2.643643 0.727631 2 6 0 0.825401 2.240448 0.236486 3 1 0 0.823911 2.573079 -0.797581 4 1 0 1.712182 2.623903 0.726757 5 6 0 0.810323 0.731347 0.299814 6 1 0 0.856773 0.396715 1.335697 7 6 0 -0.431324 0.163655 -0.368603 8 1 0 -0.428640 0.472855 -1.417092 9 6 0 -1.679188 0.581194 0.297669 10 1 0 -1.636018 0.873608 1.335353 11 6 0 -2.987511 0.276821 -0.309411 12 1 0 -2.948240 0.349369 -1.393628 13 1 0 -3.763304 0.940051 0.060268 14 1 0 -3.292247 -0.744916 -0.071867 15 8 0 1.991402 0.320126 -0.363345 16 8 0 2.232755 -1.044918 -0.089662 17 1 0 2.028072 -1.436801 -0.939691 18 8 0 -0.358207 -1.263867 -0.509803 19 8 0 -0.485323 -1.854941 0.768208 20 1 0 0.430098 -1.903499 1.055242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1679244 1.3085924 0.9123357 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.4462701404 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.4342405227 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.002573 0.006345 0.013271 Ang= 1.71 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) = -497.836263867 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001380527 0.001179123 0.001065538 2 6 0.000829786 0.000188055 0.000547430 3 1 0.000013791 0.001322080 -0.002490896 4 1 0.002427439 0.001839683 0.001053433 5 6 -0.000591009 -0.000718643 -0.001342176 6 1 0.000556168 -0.000596954 0.003142051 7 6 -0.000394148 -0.000608804 0.000694011 8 1 -0.000070153 0.000587513 -0.002358242 9 6 -0.001693775 0.002008750 0.000324504 10 1 -0.000164633 0.000854659 0.002363480 11 6 -0.000687775 0.000057061 0.000359129 12 1 -0.000389802 0.000089116 -0.002825874 13 1 -0.002557088 0.001450353 0.000816083 14 1 -0.001335474 -0.002938551 0.000315531 15 8 0.002767275 0.007868331 -0.001837465 16 8 0.008604757 -0.003729367 0.005880199 17 1 -0.003141329 -0.004485093 -0.001710594 18 8 -0.005301610 -0.001276618 -0.005961542 19 8 -0.004569524 -0.002327491 0.002315161 20 1 0.007077632 -0.000763206 -0.000349762 ------------------------------------------------------------------- Cartesian Forces: Max 0.008604757 RMS 0.002774775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011186371 RMS 0.003275967 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.97D-03 DEPred=-1.64D-03 R=-1.20D+00 Trust test=-1.20D+00 RLast= 3.90D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73276. Iteration 1 RMS(Cart)= 0.06238265 RMS(Int)= 0.00418139 Iteration 2 RMS(Cart)= 0.00485092 RMS(Int)= 0.00002652 Iteration 3 RMS(Cart)= 0.00004080 RMS(Int)= 0.00000519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05000 0.00203 0.00544 0.00000 0.00544 2.05544 R2 2.05271 0.00278 0.00548 0.00000 0.00548 2.05819 R3 2.04735 0.00313 0.00601 0.00000 0.00601 2.05336 R4 2.85444 0.00449 0.00812 0.00000 0.00812 2.86256 R5 2.05901 0.00320 0.00412 0.00000 0.00412 2.06313 R6 2.87260 0.01119 0.01216 0.00000 0.01216 2.88476 R7 2.67503 0.00581 0.01440 0.00000 0.01440 2.68943 R8 2.06572 0.00243 0.00452 0.00000 0.00452 2.07025 R9 2.78722 0.00679 0.00637 0.00000 0.00637 2.79359 R10 2.71431 0.00454 0.01368 0.00000 0.01368 2.72799 R11 2.03894 0.00249 0.00535 0.00000 0.00535 2.04429 R12 2.78560 0.00526 0.00909 0.00000 0.00909 2.79469 R13 2.05480 0.00282 0.00585 0.00000 0.00585 2.06064 R14 2.05137 0.00300 0.00633 0.00000 0.00633 2.05769 R15 2.06425 0.00317 0.00618 0.00000 0.00618 2.07042 R16 2.67014 0.00977 0.02941 0.00000 0.02941 2.69955 R17 1.81061 0.00405 0.00978 0.00000 0.00978 1.82039 R18 2.67170 0.00293 0.02365 0.00000 0.02365 2.69535 R19 1.81526 0.00671 0.01250 0.00000 0.01250 1.82776 A1 1.89238 -0.00040 0.00001 0.00000 0.00001 1.89240 A2 1.90388 -0.00064 -0.00084 0.00000 -0.00084 1.90304 A3 1.92224 0.00047 -0.00176 0.00000 -0.00176 1.92048 A4 1.90025 -0.00070 -0.00120 0.00000 -0.00120 1.89905 A5 1.92392 0.00043 0.00368 0.00000 0.00369 1.92761 A6 1.92069 0.00080 0.00006 0.00000 0.00006 1.92075 A7 1.92439 0.00068 -0.00254 0.00000 -0.00254 1.92185 A8 1.94209 -0.00318 -0.00125 0.00000 -0.00126 1.94083 A9 1.83616 -0.00225 -0.01242 0.00000 -0.01242 1.82374 A10 1.91577 0.00087 0.00630 0.00000 0.00631 1.92208 A11 1.89716 -0.00238 -0.00180 0.00000 -0.00176 1.89540 A12 1.94660 0.00617 0.01076 0.00000 0.01077 1.95737 A13 1.89032 0.00014 0.00414 0.00000 0.00414 1.89446 A14 1.96786 -0.00206 0.00159 0.00000 0.00160 1.96945 A15 1.95283 0.00541 0.00344 0.00000 0.00344 1.95627 A16 1.93401 0.00034 0.00107 0.00000 0.00108 1.93509 A17 1.75860 -0.00273 -0.01061 0.00000 -0.01061 1.74799 A18 1.94854 -0.00109 -0.00072 0.00000 -0.00072 1.94782 A19 2.06840 -0.00011 -0.00070 0.00000 -0.00070 2.06770 A20 2.10183 0.00087 0.00311 0.00000 0.00311 2.10494 A21 2.08008 -0.00076 -0.00330 0.00000 -0.00330 2.07678 A22 1.94423 0.00034 0.00227 0.00000 0.00228 1.94651 A23 1.94754 0.00055 -0.00115 0.00000 -0.00115 1.94640 A24 1.92963 0.00073 0.00292 0.00000 0.00292 1.93255 A25 1.90140 -0.00050 -0.00193 0.00000 -0.00193 1.89947 A26 1.86431 -0.00058 -0.00085 0.00000 -0.00085 1.86346 A27 1.87344 -0.00063 -0.00144 0.00000 -0.00144 1.87200 A28 1.90967 0.00164 -0.00007 0.00000 -0.00007 1.90960 A29 1.75870 0.00482 -0.01044 0.00000 -0.01044 1.74826 A30 1.89871 0.00652 -0.00787 0.00000 -0.00787 1.89084 A31 1.77783 -0.00335 -0.02722 0.00000 -0.02722 1.75061 D1 -1.09820 -0.00094 -0.00047 0.00000 -0.00047 -1.09867 D2 1.03184 -0.00153 0.00493 0.00000 0.00493 1.03677 D3 -3.14075 0.00276 0.00958 0.00000 0.00959 -3.13116 D4 3.09759 -0.00102 -0.00169 0.00000 -0.00170 3.09589 D5 -1.05556 -0.00161 0.00370 0.00000 0.00371 -1.05185 D6 1.05504 0.00269 0.00836 0.00000 0.00836 1.06339 D7 1.00141 -0.00093 -0.00259 0.00000 -0.00259 0.99882 D8 3.13145 -0.00152 0.00281 0.00000 0.00281 3.13426 D9 -1.04114 0.00278 0.00746 0.00000 0.00746 -1.03368 D10 1.05442 -0.00155 -0.02921 0.00000 -0.02921 1.02521 D11 -1.09222 -0.00070 -0.03464 0.00000 -0.03464 -1.12686 D12 2.97731 -0.00201 -0.03783 0.00000 -0.03782 2.93949 D13 -3.09374 -0.00223 -0.02893 0.00000 -0.02893 -3.12267 D14 1.04281 -0.00138 -0.03436 0.00000 -0.03436 1.00845 D15 -1.17085 -0.00269 -0.03755 0.00000 -0.03754 -1.20839 D16 -0.99007 -0.00063 -0.01971 0.00000 -0.01972 -1.00980 D17 -3.13671 0.00022 -0.02514 0.00000 -0.02515 3.12133 D18 0.93282 -0.00109 -0.02833 0.00000 -0.02834 0.90448 D19 2.90337 -0.00529 -0.08145 0.00000 -0.08146 2.82190 D20 0.84236 -0.00373 -0.07122 0.00000 -0.07121 0.77115 D21 -1.27218 -0.00714 -0.08485 0.00000 -0.08484 -1.35703 D22 -0.41564 -0.00183 -0.01337 0.00000 -0.01337 -0.42901 D23 3.00079 -0.00171 -0.00924 0.00000 -0.00924 2.99155 D24 -2.53771 -0.00080 -0.02065 0.00000 -0.02065 -2.55836 D25 0.87872 -0.00068 -0.01652 0.00000 -0.01652 0.86220 D26 1.80029 0.00294 -0.00799 0.00000 -0.00799 1.79231 D27 -1.06646 0.00305 -0.00386 0.00000 -0.00386 -1.07032 D28 1.23680 -0.00348 -0.05559 0.00000 -0.05559 1.18121 D29 -3.04111 -0.00263 -0.05513 0.00000 -0.05513 -3.09624 D30 -0.98726 -0.00420 -0.05995 0.00000 -0.05995 -1.04721 D31 -0.63396 -0.00005 0.00024 0.00000 0.00024 -0.63373 D32 -2.76332 -0.00003 0.00192 0.00000 0.00192 -2.76140 D33 1.43615 -0.00008 0.00255 0.00000 0.00254 1.43870 D34 2.78429 -0.00004 0.00397 0.00000 0.00397 2.78826 D35 0.65493 -0.00002 0.00565 0.00000 0.00565 0.66059 D36 -1.42878 -0.00007 0.00628 0.00000 0.00628 -1.42250 D37 1.89380 -0.00546 -0.18248 0.00000 -0.18248 1.71133 D38 -1.57422 -0.00269 0.07256 0.00000 0.07256 -1.50166 Item Value Threshold Converged? Maximum Force 0.011186 0.000450 NO RMS Force 0.003276 0.000300 NO Maximum Displacement 0.333534 0.001800 NO RMS Displacement 0.065010 0.001200 NO Predicted change in Energy=-2.950490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.103265 2.656899 0.721760 2 6 0 0.773909 2.266789 0.210436 3 1 0 0.746780 2.603217 -0.825096 4 1 0 1.666848 2.664720 0.684772 5 6 0 0.782029 0.753388 0.275041 6 1 0 0.856040 0.422293 1.312752 7 6 0 -0.467822 0.166310 -0.375780 8 1 0 -0.506122 0.498401 -1.419057 9 6 0 -1.710591 0.528436 0.338198 10 1 0 -1.647167 0.781299 1.388110 11 6 0 -3.032796 0.213439 -0.244604 12 1 0 -3.028830 0.325139 -1.329306 13 1 0 -3.813993 0.847865 0.171216 14 1 0 -3.311536 -0.825155 -0.034814 15 8 0 1.971396 0.374105 -0.408342 16 8 0 2.313740 -0.967488 -0.056695 17 1 0 1.946772 -1.440091 -0.811640 18 8 0 -0.361104 -1.260612 -0.566705 19 8 0 -0.359001 -1.885950 0.715218 20 1 0 0.582660 -1.836241 0.930391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087691 0.000000 3 H 1.765849 1.089149 0.000000 4 H 1.770517 1.086593 1.769183 0.000000 5 C 2.146313 1.514802 2.152536 2.145688 0.000000 6 H 2.502599 2.150352 3.055939 2.465816 1.091763 7 C 2.746002 2.509493 2.759648 3.453062 1.526550 8 H 3.066677 2.724138 2.520477 3.720327 2.143436 9 C 2.694619 3.034952 3.420035 4.011349 2.503547 10 H 2.519034 3.074932 3.734789 3.876165 2.672207 11 C 3.935290 4.349058 4.509235 5.381372 3.887732 12 H 4.266487 4.538903 4.438367 5.619568 4.156919 13 H 4.164757 4.802471 4.987439 5.796923 4.598165 14 H 4.794801 5.129438 5.371054 6.122201 4.398305 15 O 3.285194 2.323600 2.577267 2.556280 1.423187 16 O 4.425391 3.592073 3.974385 3.763134 2.327574 17 H 4.831076 4.020100 4.217641 4.378022 2.710876 18 O 4.132011 3.786128 4.027822 4.592060 2.464038 19 O 4.550046 4.333997 4.873185 4.981324 2.908918 20 H 4.549981 4.170104 4.776762 4.636210 2.678695 6 7 8 9 10 6 H 0.000000 7 C 2.160851 0.000000 8 H 3.053532 1.095527 0.000000 9 C 2.747475 1.478302 2.130632 0.000000 10 H 2.529942 2.209157 3.043387 1.081794 0.000000 11 C 4.194284 2.568758 2.800826 1.478886 2.215443 12 H 4.699162 2.737372 2.530244 2.135334 3.082439 13 H 4.826326 3.458407 3.686883 2.134061 2.486041 14 H 4.554202 3.030837 3.396805 2.129407 2.715794 15 O 2.051465 2.448269 2.678635 3.760076 4.060424 16 O 2.435522 3.020663 3.457815 4.311494 4.564483 17 H 3.028401 2.932706 3.184870 4.309703 4.763389 18 O 2.801065 1.443589 1.960016 2.416746 3.105585 19 O 2.676071 2.326777 3.203420 2.792526 3.037494 20 H 2.306927 2.611476 3.486532 3.346849 3.468883 11 12 13 14 15 11 C 0.000000 12 H 1.090446 0.000000 13 H 1.088885 1.772368 0.000000 14 H 1.095622 1.754654 1.758951 0.000000 15 O 5.009446 5.084568 5.833614 5.430204 0.000000 16 O 5.478626 5.642117 6.395042 5.627120 1.428540 17 H 5.277479 5.304775 6.275919 5.350833 1.858645 18 O 3.068308 3.195768 4.112498 3.029452 2.852706 19 O 3.532402 4.024547 4.439217 3.225724 3.435256 20 H 4.318949 4.777097 5.206854 4.137473 2.933671 16 17 18 19 20 16 O 0.000000 17 H 0.963308 0.000000 18 O 2.738763 2.327767 0.000000 19 O 2.929670 2.801192 1.426316 0.000000 20 H 2.173870 2.247757 1.861004 0.967211 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.080187 2.655915 0.717882 2 6 0 0.796116 2.254776 0.213649 3 1 0 0.778968 2.587344 -0.823342 4 1 0 1.690110 2.645388 0.692065 5 6 0 0.788231 0.741640 0.284224 6 1 0 0.852300 0.413931 1.323670 7 6 0 -0.463488 0.164861 -0.372191 8 1 0 -0.491803 0.493176 -1.416981 9 6 0 -1.706923 0.542583 0.332487 10 1 0 -1.647498 0.798953 1.381782 11 6 0 -3.028614 0.238882 -0.257432 12 1 0 -3.016678 0.346220 -1.342517 13 1 0 -3.805829 0.882955 0.150950 14 1 0 -3.319358 -0.795949 -0.045349 15 8 0 1.977898 0.347433 -0.390130 16 8 0 2.304180 -0.996199 -0.031078 17 1 0 1.937114 -1.468003 -0.786476 18 8 0 -0.370285 -1.263831 -0.556853 19 8 0 -0.382686 -1.884054 0.727494 20 1 0 0.558066 -1.843175 0.948425 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1691819 1.2875926 0.8997776 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.0809988081 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.0689678614 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000657 0.001641 0.003310 Ang= 0.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.001907 -0.004712 -0.009962 Ang= -1.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.838600475 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000213474 0.000709866 0.000087128 2 6 -0.000647696 0.000770814 0.001081908 3 1 0.000029891 0.000365830 -0.000659018 4 1 0.000582696 0.000611420 0.000219565 5 6 0.002353499 0.002015778 -0.002096431 6 1 0.000308094 -0.000180584 0.000909694 7 6 0.000036934 -0.002084150 -0.001534527 8 1 0.000087427 0.000866346 -0.000488287 9 6 -0.001512599 0.000861040 0.000615676 10 1 -0.000018228 0.000489325 0.000524563 11 6 -0.000371657 0.000194155 0.000210191 12 1 -0.000124543 0.000020153 -0.000730080 13 1 -0.000794390 0.000203213 0.000155948 14 1 -0.000453029 -0.000859942 -0.000003649 15 8 0.000194468 -0.001817748 0.002386667 16 8 -0.000719335 0.002299985 -0.000893099 17 1 -0.000170153 -0.002682078 -0.000447610 18 8 -0.000904695 -0.000004213 0.001430007 19 8 0.001447565 0.000253003 -0.002532386 20 1 0.000889224 -0.002032214 0.001763739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682078 RMS 0.001122406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006369834 RMS 0.001258655 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00389 0.00528 0.00671 0.00880 Eigenvalues --- 0.00887 0.00996 0.01008 0.03816 0.04300 Eigenvalues --- 0.04519 0.04869 0.05508 0.05676 0.05706 Eigenvalues --- 0.07149 0.07348 0.07706 0.08550 0.13853 Eigenvalues --- 0.15464 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16129 0.17078 0.18507 Eigenvalues --- 0.19915 0.21858 0.22235 0.23710 0.25707 Eigenvalues --- 0.29402 0.29881 0.32668 0.33305 0.33429 Eigenvalues --- 0.33582 0.33966 0.34008 0.34098 0.34202 Eigenvalues --- 0.34340 0.34528 0.35018 0.35756 0.37673 Eigenvalues --- 0.38511 0.39677 0.51086 0.52345 RFO step: Lambda=-1.68369302D-03 EMin= 2.52999178D-03 Quartic linear search produced a step of -0.00918. Iteration 1 RMS(Cart)= 0.09094975 RMS(Int)= 0.01023582 Iteration 2 RMS(Cart)= 0.01579977 RMS(Int)= 0.00073192 Iteration 3 RMS(Cart)= 0.00074157 RMS(Int)= 0.00004193 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00004192 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05544 0.00047 0.00002 -0.00490 -0.00489 2.05055 R2 2.05819 0.00074 0.00002 -0.00426 -0.00425 2.05395 R3 2.05336 0.00080 0.00002 -0.00468 -0.00466 2.04870 R4 2.86256 0.00242 0.00003 -0.00301 -0.00299 2.85957 R5 2.06313 0.00094 0.00001 -0.00223 -0.00221 2.06092 R6 2.88476 0.00246 0.00004 -0.00541 -0.00537 2.87939 R7 2.68943 -0.00050 0.00005 -0.01641 -0.01636 2.67308 R8 2.07025 0.00072 0.00002 -0.00324 -0.00322 2.06702 R9 2.79359 0.00335 0.00002 0.00059 0.00061 2.79420 R10 2.72799 0.00178 0.00005 -0.01169 -0.01164 2.71635 R11 2.04429 0.00062 0.00002 -0.00444 -0.00442 2.03987 R12 2.79469 0.00180 0.00003 -0.00577 -0.00574 2.78895 R13 2.06064 0.00073 0.00002 -0.00468 -0.00466 2.05598 R14 2.05769 0.00075 0.00002 -0.00516 -0.00514 2.05256 R15 2.07042 0.00093 0.00002 -0.00456 -0.00454 2.06589 R16 2.69955 -0.00018 0.00010 -0.03184 -0.03174 2.66781 R17 1.82039 0.00173 0.00003 -0.00861 -0.00857 1.81181 R18 2.69535 0.00009 0.00008 -0.02675 -0.02667 2.66868 R19 1.82776 0.00115 0.00004 -0.01176 -0.01171 1.81605 A1 1.89240 -0.00036 0.00000 -0.00145 -0.00144 1.89095 A2 1.90304 -0.00046 0.00000 -0.00062 -0.00063 1.90241 A3 1.92048 0.00077 -0.00001 0.00551 0.00551 1.92599 A4 1.89905 -0.00027 0.00000 -0.00072 -0.00073 1.89833 A5 1.92761 -0.00003 0.00001 -0.00434 -0.00432 1.92328 A6 1.92075 0.00033 0.00000 0.00154 0.00153 1.92228 A7 1.92185 -0.00058 -0.00001 0.00164 0.00168 1.92353 A8 1.94083 0.00099 0.00000 0.00688 0.00694 1.94777 A9 1.82374 0.00155 -0.00004 0.02278 0.02279 1.84653 A10 1.92208 0.00007 0.00002 -0.00817 -0.00826 1.91382 A11 1.89540 -0.00034 -0.00001 -0.00787 -0.00807 1.88733 A12 1.95737 -0.00167 0.00004 -0.01408 -0.01424 1.94313 A13 1.89446 -0.00024 0.00001 -0.00825 -0.00824 1.88622 A14 1.96945 0.00082 0.00001 0.00288 0.00286 1.97232 A15 1.95627 -0.00076 0.00001 -0.00104 -0.00106 1.95521 A16 1.93509 -0.00048 0.00000 -0.00565 -0.00566 1.92944 A17 1.74799 -0.00015 -0.00004 0.00419 0.00416 1.75215 A18 1.94782 0.00064 0.00000 0.00720 0.00719 1.95501 A19 2.06770 -0.00004 0.00000 0.00083 0.00082 2.06853 A20 2.10494 0.00025 0.00001 -0.00251 -0.00250 2.10244 A21 2.07678 -0.00020 -0.00001 0.00284 0.00283 2.07961 A22 1.94651 0.00004 0.00001 -0.00235 -0.00235 1.94416 A23 1.94640 0.00043 0.00000 0.00340 0.00340 1.94979 A24 1.93255 0.00028 0.00001 -0.00197 -0.00196 1.93058 A25 1.89947 -0.00022 -0.00001 0.00123 0.00123 1.90070 A26 1.86346 -0.00024 0.00000 -0.00050 -0.00051 1.86294 A27 1.87200 -0.00034 0.00000 0.00016 0.00015 1.87215 A28 1.90960 -0.00041 0.00000 -0.00199 -0.00199 1.90761 A29 1.74826 0.00381 -0.00003 0.02945 0.02941 1.77768 A30 1.89084 0.00637 -0.00003 0.02710 0.02707 1.91791 A31 1.75061 0.00422 -0.00009 0.04412 0.04403 1.79464 D1 -1.09867 -0.00010 0.00000 -0.00086 -0.00086 -1.09952 D2 1.03677 0.00026 0.00002 -0.00543 -0.00547 1.03130 D3 -3.13116 -0.00026 0.00003 -0.00473 -0.00466 -3.13582 D4 3.09589 -0.00012 -0.00001 0.00016 0.00017 3.09606 D5 -1.05185 0.00024 0.00001 -0.00440 -0.00444 -1.05629 D6 1.06339 -0.00029 0.00003 -0.00370 -0.00363 1.05977 D7 0.99882 0.00003 -0.00001 0.00284 0.00285 1.00167 D8 3.13426 0.00039 0.00001 -0.00172 -0.00176 3.13250 D9 -1.03368 -0.00014 0.00002 -0.00102 -0.00095 -1.03463 D10 1.02521 0.00019 -0.00010 -0.09020 -0.09032 0.93488 D11 -1.12686 0.00042 -0.00012 -0.07895 -0.07910 -1.20596 D12 2.93949 -0.00051 -0.00013 -0.09028 -0.09043 2.84906 D13 -3.12267 0.00017 -0.00010 -0.08908 -0.08922 3.07129 D14 1.00845 0.00040 -0.00012 -0.07784 -0.07800 0.93045 D15 -1.20839 -0.00052 -0.00013 -0.08916 -0.08933 -1.29772 D16 -1.00980 -0.00134 -0.00007 -0.11425 -0.11425 -1.12404 D17 3.12133 -0.00111 -0.00008 -0.10301 -0.10302 3.01830 D18 0.90448 -0.00203 -0.00009 -0.11433 -0.11435 0.79013 D19 2.82190 -0.00026 -0.00027 0.04747 0.04723 2.86913 D20 0.77115 -0.00023 -0.00024 0.03753 0.03736 0.80851 D21 -1.35703 0.00101 -0.00028 0.06241 0.06203 -1.29500 D22 -0.42901 0.00007 -0.00004 0.01886 0.01881 -0.41020 D23 2.99155 0.00006 -0.00003 0.01371 0.01367 3.00522 D24 -2.55836 0.00016 -0.00007 0.03166 0.03159 -2.52677 D25 0.86220 0.00014 -0.00006 0.02651 0.02645 0.88865 D26 1.79231 0.00025 -0.00003 0.02578 0.02577 1.81808 D27 -1.07032 0.00023 -0.00001 0.02063 0.02064 -1.04969 D28 1.18121 -0.00020 -0.00019 -0.02286 -0.02304 1.15817 D29 -3.09624 -0.00085 -0.00018 -0.03050 -0.03070 -3.12693 D30 -1.04721 -0.00122 -0.00020 -0.03180 -0.03200 -1.07921 D31 -0.63373 0.00002 0.00000 -0.00228 -0.00228 -0.63600 D32 -2.76140 -0.00003 0.00001 -0.00461 -0.00460 -2.76600 D33 1.43870 -0.00007 0.00001 -0.00573 -0.00572 1.43298 D34 2.78826 -0.00001 0.00001 -0.00713 -0.00712 2.78114 D35 0.66059 -0.00007 0.00002 -0.00946 -0.00945 0.65114 D36 -1.42250 -0.00011 0.00002 -0.01058 -0.01056 -1.43306 D37 1.71133 -0.00034 -0.00061 0.02507 0.02446 1.73579 D38 -1.50166 -0.00211 0.00024 -0.28524 -0.28500 -1.78666 Item Value Threshold Converged? Maximum Force 0.006370 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.463478 0.001800 NO RMS Displacement 0.099842 0.001200 NO Predicted change in Energy=-9.964560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.081092 2.743267 0.634394 2 6 0 0.799068 2.308802 0.171778 3 1 0 0.813236 2.598523 -0.875704 4 1 0 1.684390 2.705785 0.655448 5 6 0 0.769091 0.801020 0.296411 6 1 0 0.801448 0.509078 1.346704 7 6 0 -0.470454 0.208303 -0.362300 8 1 0 -0.515835 0.575037 -1.391811 9 6 0 -1.719469 0.532468 0.359652 10 1 0 -1.658936 0.780715 1.408426 11 6 0 -3.031198 0.189794 -0.223504 12 1 0 -3.029940 0.315026 -1.304251 13 1 0 -3.829103 0.793122 0.199698 14 1 0 -3.277575 -0.857233 -0.028152 15 8 0 1.952803 0.339578 -0.325515 16 8 0 2.186224 -1.000589 0.051958 17 1 0 1.851654 -1.480304 -0.707764 18 8 0 -0.333965 -1.203457 -0.595762 19 8 0 -0.274831 -1.890672 0.636536 20 1 0 0.662432 -2.081503 0.729612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085105 0.000000 3 H 1.761013 1.086903 0.000000 4 H 1.766005 1.084126 1.764891 0.000000 5 C 2.146943 1.513221 2.146350 2.143551 0.000000 6 H 2.505566 2.149293 3.050412 2.466362 1.090593 7 C 2.751553 2.511776 2.761267 3.452040 1.523708 8 H 2.999288 2.679500 2.475336 3.684066 2.133587 9 C 2.765393 3.087667 3.494179 4.049329 2.503807 10 H 2.634451 3.147401 3.825351 3.930738 2.670638 11 C 3.994915 4.395154 4.583341 5.416599 3.884084 12 H 4.283737 4.562357 4.490881 5.637469 4.151017 13 H 4.247307 4.870116 5.095810 5.853597 4.599218 14 H 4.860049 5.165536 5.421746 6.146829 4.385276 15 O 3.291789 2.335862 2.589238 2.575514 1.414531 16 O 4.415474 3.590352 3.962229 3.788567 2.305172 17 H 4.834816 4.029746 4.212285 4.405640 2.717490 18 O 4.141722 3.769462 3.981142 4.573998 2.455735 19 O 4.637988 4.359454 4.860415 4.996631 2.907003 20 H 4.882653 4.427711 4.949993 4.895716 2.916844 6 7 8 9 10 6 H 0.000000 7 C 2.151486 0.000000 8 H 3.039580 1.093822 0.000000 9 C 2.707367 1.478626 2.125598 0.000000 10 H 2.476103 2.208080 3.031552 1.079453 0.000000 11 C 4.154115 2.564570 2.800072 1.475849 2.212575 12 H 4.663126 2.729401 2.529030 2.129128 3.074920 13 H 4.778944 3.455196 3.682147 2.131686 2.484110 14 H 4.516133 3.021084 3.396788 2.123524 2.714152 15 O 2.037318 2.427089 2.699371 3.740621 4.030610 16 O 2.423441 2.948045 3.445024 4.207062 4.449529 17 H 3.046541 2.891872 3.208949 4.235982 4.681316 18 O 2.827563 1.437428 1.956991 2.417823 3.115968 19 O 2.724246 2.332732 3.201874 2.834651 3.106102 20 H 2.666691 2.778294 3.598049 3.555723 3.747244 11 12 13 14 15 11 C 0.000000 12 H 1.087979 0.000000 13 H 1.086166 1.768926 0.000000 14 H 1.093220 1.750412 1.754928 0.000000 15 O 4.987295 5.078017 5.823401 5.373792 0.000000 16 O 5.358581 5.547838 6.278805 5.466266 1.411743 17 H 5.183241 5.235357 6.185706 5.211438 1.862341 18 O 3.058560 3.174276 4.103057 3.017762 2.771876 19 O 3.558871 4.027701 4.475089 3.244422 3.295742 20 H 4.439609 4.849079 5.358934 4.194842 2.939385 16 17 18 19 20 16 O 0.000000 17 H 0.958771 0.000000 18 O 2.609991 2.205929 0.000000 19 O 2.681562 2.549017 1.412204 0.000000 20 H 1.987343 1.960036 1.876270 0.961012 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.057962 2.736201 0.615775 2 6 0 0.815268 2.294814 0.146627 3 1 0 0.819980 2.578430 -0.902610 4 1 0 1.707443 2.690273 0.618818 5 6 0 0.779356 0.787938 0.280313 6 1 0 0.821185 0.501892 1.331893 7 6 0 -0.469768 0.197462 -0.362113 8 1 0 -0.524047 0.558482 -1.393212 9 6 0 -1.709674 0.531834 0.370802 10 1 0 -1.637098 0.785817 1.417437 11 6 0 -3.028998 0.192179 -0.196780 12 1 0 -3.038328 0.311182 -1.278191 13 1 0 -3.819578 0.801799 0.231128 14 1 0 -3.278355 -0.852498 0.007180 15 8 0 1.954341 0.317185 -0.351112 16 8 0 2.185231 -1.021904 0.031704 17 1 0 1.840519 -1.504354 -0.721726 18 8 0 -0.342472 -1.216264 -0.588773 19 8 0 -0.273879 -1.896654 0.646818 20 1 0 0.663373 -2.091493 0.731318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1572218 1.3351353 0.9116217 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 515.8290753270 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 = 515.8173320560 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001166 -0.003401 -0.002358 Ang= -0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.834614677 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001909766 0.000471842 0.001167666 2 6 0.001067158 -0.001286415 -0.001031407 3 1 0.000222861 0.001237805 -0.002244049 4 1 0.001962293 0.001319267 0.001107549 5 6 -0.002120496 -0.001038435 0.003818353 6 1 -0.000230801 -0.000640216 0.001919376 7 6 -0.000019719 0.000898699 0.001869365 8 1 -0.000548961 -0.000451822 -0.002152298 9 6 0.000203680 0.000427815 0.000256599 10 1 0.000211078 0.000942144 0.002194489 11 6 -0.000280851 0.000078574 0.000121663 12 1 -0.000396735 0.000175486 -0.002440162 13 1 -0.002034266 0.001233364 0.000874242 14 1 -0.000948404 -0.002414715 0.000164513 15 8 0.002874007 0.005911749 -0.004180712 16 8 0.013840612 -0.004208493 0.005483510 17 1 -0.000963464 -0.000236003 -0.007658372 18 8 -0.000083882 -0.001991498 -0.008115893 19 8 -0.015025800 -0.005850870 0.007021661 20 1 0.004181455 0.005421721 0.001823906 ------------------------------------------------------------------- Cartesian Forces: Max 0.015025800 RMS 0.003809534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033762393 RMS 0.006334430 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 3.99D-03 DEPred=-9.96D-04 R=-4.00D+00 Trust test=-4.00D+00 RLast= 4.29D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83914. Iteration 1 RMS(Cart)= 0.07772369 RMS(Int)= 0.00613475 Iteration 2 RMS(Cart)= 0.00979116 RMS(Int)= 0.00021493 Iteration 3 RMS(Cart)= 0.00023478 RMS(Int)= 0.00000566 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05055 0.00224 0.00410 0.00000 0.00410 2.05465 R2 2.05395 0.00250 0.00356 0.00000 0.00356 2.05751 R3 2.04870 0.00258 0.00391 0.00000 0.00391 2.05261 R4 2.85957 0.00185 0.00251 0.00000 0.00251 2.86208 R5 2.06092 0.00201 0.00186 0.00000 0.00186 2.06278 R6 2.87939 0.01189 0.00451 0.00000 0.00451 2.88390 R7 2.67308 0.01550 0.01373 0.00000 0.01373 2.68680 R8 2.06702 0.00190 0.00270 0.00000 0.00270 2.06973 R9 2.79420 0.00341 -0.00051 0.00000 -0.00051 2.79368 R10 2.71635 0.00122 0.00977 0.00000 0.00977 2.72612 R11 2.03987 0.00236 0.00371 0.00000 0.00371 2.04358 R12 2.78895 0.00397 0.00482 0.00000 0.00482 2.79377 R13 2.05598 0.00244 0.00391 0.00000 0.00391 2.05989 R14 2.05256 0.00252 0.00431 0.00000 0.00431 2.05687 R15 2.06589 0.00256 0.00381 0.00000 0.00381 2.06969 R16 2.66781 0.00576 0.02664 0.00000 0.02664 2.69444 R17 1.81181 0.00652 0.00719 0.00000 0.00719 1.81901 R18 2.66868 0.00747 0.02238 0.00000 0.02238 2.69106 R19 1.81605 0.00318 0.00983 0.00000 0.00983 1.82588 A1 1.89095 0.00002 0.00121 0.00000 0.00121 1.89216 A2 1.90241 0.00000 0.00053 0.00000 0.00053 1.90294 A3 1.92599 -0.00095 -0.00462 0.00000 -0.00462 1.92137 A4 1.89833 -0.00057 0.00061 0.00000 0.00061 1.89894 A5 1.92328 0.00095 0.00363 0.00000 0.00363 1.92691 A6 1.92228 0.00053 -0.00128 0.00000 -0.00128 1.92100 A7 1.92353 0.00242 -0.00141 0.00000 -0.00141 1.92211 A8 1.94777 -0.00543 -0.00582 0.00000 -0.00583 1.94194 A9 1.84653 -0.01180 -0.01912 0.00000 -0.01913 1.82740 A10 1.91382 -0.00098 0.00693 0.00000 0.00694 1.92076 A11 1.88733 0.00175 0.00677 0.00000 0.00680 1.89413 A12 1.94313 0.01407 0.01195 0.00000 0.01198 1.95511 A13 1.88622 -0.00409 0.00692 0.00000 0.00692 1.89314 A14 1.97232 0.00087 -0.00240 0.00000 -0.00240 1.96992 A15 1.95521 0.00992 0.00089 0.00000 0.00089 1.95610 A16 1.92944 0.00129 0.00475 0.00000 0.00475 1.93418 A17 1.75215 0.00187 -0.00349 0.00000 -0.00349 1.74866 A18 1.95501 -0.00970 -0.00603 0.00000 -0.00603 1.94898 A19 2.06853 -0.00044 -0.00069 0.00000 -0.00069 2.06784 A20 2.10244 0.00077 0.00210 0.00000 0.00210 2.10454 A21 2.07961 -0.00030 -0.00237 0.00000 -0.00237 2.07724 A22 1.94416 0.00043 0.00197 0.00000 0.00197 1.94613 A23 1.94979 0.00016 -0.00285 0.00000 -0.00285 1.94694 A24 1.93058 0.00053 0.00165 0.00000 0.00165 1.93223 A25 1.90070 -0.00034 -0.00103 0.00000 -0.00103 1.89967 A26 1.86294 -0.00046 0.00043 0.00000 0.00043 1.86337 A27 1.87215 -0.00037 -0.00013 0.00000 -0.00013 1.87202 A28 1.90761 0.03376 0.00167 0.00000 0.00167 1.90928 A29 1.77768 -0.00616 -0.02468 0.00000 -0.02468 1.75299 A30 1.91791 -0.01479 -0.02272 0.00000 -0.02272 1.89519 A31 1.79464 -0.00294 -0.03695 0.00000 -0.03695 1.75770 D1 -1.09952 0.00007 0.00072 0.00000 0.00072 -1.09881 D2 1.03130 -0.00320 0.00459 0.00000 0.00460 1.03590 D3 -3.13582 0.00334 0.00391 0.00000 0.00390 -3.13192 D4 3.09606 0.00004 -0.00014 0.00000 -0.00015 3.09592 D5 -1.05629 -0.00323 0.00372 0.00000 0.00373 -1.05256 D6 1.05977 0.00331 0.00304 0.00000 0.00304 1.06281 D7 1.00167 -0.00020 -0.00239 0.00000 -0.00240 0.99928 D8 3.13250 -0.00346 0.00148 0.00000 0.00148 3.13398 D9 -1.03463 0.00307 0.00080 0.00000 0.00079 -1.03383 D10 0.93488 -0.00032 0.07579 0.00000 0.07580 1.01068 D11 -1.20596 0.00038 0.06638 0.00000 0.06638 -1.13958 D12 2.84906 0.00454 0.07588 0.00000 0.07588 2.92494 D13 3.07129 -0.00159 0.07487 0.00000 0.07488 -3.13702 D14 0.93045 -0.00089 0.06545 0.00000 0.06546 0.99591 D15 -1.29772 0.00327 0.07496 0.00000 0.07497 -1.22275 D16 -1.12404 0.00885 0.09587 0.00000 0.09586 -1.02818 D17 3.01830 0.00954 0.08645 0.00000 0.08644 3.10474 D18 0.79013 0.01371 0.09596 0.00000 0.09595 0.88608 D19 2.86913 0.00033 -0.03963 0.00000 -0.03963 2.82950 D20 0.80851 0.00281 -0.03135 0.00000 -0.03136 0.77715 D21 -1.29500 -0.00569 -0.05205 0.00000 -0.05203 -1.34704 D22 -0.41020 -0.00310 -0.01578 0.00000 -0.01578 -0.42598 D23 3.00522 -0.00321 -0.01147 0.00000 -0.01147 2.99375 D24 -2.52677 0.00063 -0.02650 0.00000 -0.02650 -2.55328 D25 0.88865 0.00051 -0.02220 0.00000 -0.02219 0.86645 D26 1.81808 0.00301 -0.02163 0.00000 -0.02163 1.79645 D27 -1.04969 0.00290 -0.01732 0.00000 -0.01732 -1.06701 D28 1.15817 0.00960 0.01934 0.00000 0.01934 1.17750 D29 -3.12693 0.00973 0.02576 0.00000 0.02576 -3.10117 D30 -1.07921 0.00822 0.02685 0.00000 0.02685 -1.05236 D31 -0.63600 -0.00002 0.00191 0.00000 0.00191 -0.63409 D32 -2.76600 0.00000 0.00386 0.00000 0.00386 -2.76214 D33 1.43298 0.00001 0.00480 0.00000 0.00480 1.43778 D34 2.78114 -0.00011 0.00598 0.00000 0.00598 2.78711 D35 0.65114 -0.00009 0.00793 0.00000 0.00793 0.65907 D36 -1.43306 -0.00008 0.00886 0.00000 0.00886 -1.42420 D37 1.73579 0.00418 -0.02053 0.00000 -0.02053 1.71526 D38 -1.78666 0.01084 0.23916 0.00000 0.23916 -1.54750 Item Value Threshold Converged? Maximum Force 0.033762 0.000450 NO RMS Force 0.006334 0.000300 NO Maximum Displacement 0.385711 0.001800 NO RMS Displacement 0.083634 0.001200 NO Predicted change in Energy=-4.116607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.100272 2.671122 0.708260 2 6 0 0.777607 2.273842 0.204609 3 1 0 0.757250 2.603087 -0.833005 4 1 0 1.669304 2.671480 0.680614 5 6 0 0.779705 0.761106 0.278629 6 1 0 0.846910 0.435983 1.318491 7 6 0 -0.468429 0.173302 -0.373757 8 1 0 -0.507677 0.511275 -1.414820 9 6 0 -1.712329 0.529187 0.341496 10 1 0 -1.649466 0.781039 1.391298 11 6 0 -3.032847 0.209899 -0.241553 12 1 0 -3.029180 0.324059 -1.325602 13 1 0 -3.816825 0.839273 0.175563 14 1 0 -3.306441 -0.830179 -0.034370 15 8 0 1.968558 0.368506 -0.395161 16 8 0 2.293306 -0.973474 -0.039291 17 1 0 1.931499 -1.446825 -0.795327 18 8 0 -0.356897 -1.251262 -0.571915 19 8 0 -0.345808 -1.887264 0.702167 20 1 0 0.599982 -1.877394 0.899529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087275 0.000000 3 H 1.765070 1.088788 0.000000 4 H 1.769792 1.086196 1.768492 0.000000 5 C 2.146416 1.514547 2.151541 2.145345 0.000000 6 H 2.503075 2.150178 3.055048 2.465900 1.091575 7 C 2.746890 2.509856 2.759900 3.452896 1.526093 8 H 3.055878 2.716827 2.512812 3.714375 2.141854 9 C 2.705758 3.043409 3.432103 4.017444 2.503592 10 H 2.537510 3.086644 3.749622 3.884980 2.671946 11 C 3.944586 4.356430 4.521283 5.387021 3.887155 12 H 4.268935 4.542557 4.446759 5.622369 4.155980 13 H 4.177583 4.813276 5.005038 5.806002 4.598349 14 H 4.805219 5.135319 5.379471 6.126243 4.396219 15 O 3.286280 2.325596 2.579210 2.559401 1.421795 16 O 4.423927 3.591920 3.972560 3.767403 2.323968 17 H 4.831808 4.021779 4.216879 4.382646 2.712006 18 O 4.133982 3.783708 4.020634 4.589360 2.462705 19 O 4.564999 4.338713 4.872037 4.984304 2.908613 20 H 4.606076 4.212746 4.806362 4.677994 2.716524 6 7 8 9 10 6 H 0.000000 7 C 2.159357 0.000000 8 H 3.051486 1.095252 0.000000 9 C 2.740969 1.478354 2.129825 0.000000 10 H 2.521162 2.208984 3.041504 1.081417 0.000000 11 C 4.187764 2.568085 2.800690 1.478398 2.214982 12 H 4.693381 2.736089 2.530017 2.134336 3.081231 13 H 4.818646 3.457893 3.686103 2.133680 2.485729 14 H 4.547936 3.029269 3.396795 2.128461 2.715532 15 O 2.049208 2.444886 2.681758 3.757314 4.056071 16 O 2.433557 3.009010 3.455729 4.295125 4.546465 17 H 3.031424 2.926122 3.188653 4.298195 4.750581 18 O 2.805278 1.442598 1.959530 2.416923 3.107279 19 O 2.683265 2.327784 3.203252 2.799411 3.048650 20 H 2.363940 2.639718 3.505547 3.383758 3.516975 11 12 13 14 15 11 C 0.000000 12 H 1.090049 0.000000 13 H 1.088448 1.771815 0.000000 14 H 1.095235 1.753972 1.758304 0.000000 15 O 5.006276 5.083805 5.832495 5.421497 0.000000 16 O 5.459779 5.627347 6.376983 5.601582 1.425838 17 H 5.262712 5.293917 6.261957 5.328727 1.859283 18 O 3.066731 3.192299 4.110981 3.027553 2.839477 19 O 3.536789 4.025205 4.445140 3.228818 3.413051 20 H 4.342385 4.792537 5.235703 4.150779 2.931432 16 17 18 19 20 16 O 0.000000 17 H 0.962578 0.000000 18 O 2.717431 2.307578 0.000000 19 O 2.889584 2.760907 1.424046 0.000000 20 H 2.136774 2.197924 1.863547 0.966213 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.077610 2.669286 0.701831 2 6 0 0.798346 2.261873 0.202949 3 1 0 0.784508 2.586720 -0.836158 4 1 0 1.691981 2.653523 0.680284 5 6 0 0.786492 0.749520 0.283584 6 1 0 0.847206 0.428381 1.325082 7 6 0 -0.464684 0.170161 -0.370527 8 1 0 -0.497322 0.503891 -1.413186 9 6 0 -1.707740 0.540422 0.338872 10 1 0 -1.646176 0.796311 1.387774 11 6 0 -3.029101 0.230524 -0.247326 12 1 0 -3.020706 0.339875 -1.331844 13 1 0 -3.808763 0.868790 0.164332 14 1 0 -3.312808 -0.806116 -0.036545 15 8 0 1.974030 0.343227 -0.384383 16 8 0 2.285396 -1.000056 -0.021536 17 1 0 1.921896 -1.473439 -0.776740 18 8 0 -0.365384 -1.256211 -0.562075 19 8 0 -0.364397 -1.886676 0.714804 20 1 0 0.580765 -1.884490 0.915381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1671089 1.2951855 0.9016086 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.6543535431 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.6423533142 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000207 -0.000626 -0.000550 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000958 0.002778 0.001805 Ang= 0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838738975 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000486665 0.000645869 0.000267573 2 6 -0.000360065 0.000452396 0.000690177 3 1 0.000050521 0.000526131 -0.000908350 4 1 0.000805287 0.000727613 0.000362031 5 6 0.001602665 0.001497416 -0.001078309 6 1 0.000184901 -0.000335926 0.001029685 7 6 0.000057896 -0.001573934 -0.000969436 8 1 -0.000017852 0.000661518 -0.000758409 9 6 -0.001215102 0.000790843 0.000563074 10 1 0.000025785 0.000563467 0.000793406 11 6 -0.000356188 0.000175224 0.000195656 12 1 -0.000168453 0.000042868 -0.001004731 13 1 -0.000989180 0.000373866 0.000268499 14 1 -0.000541369 -0.001105987 0.000024936 15 8 0.000526532 -0.000583648 0.001373580 16 8 0.001203667 0.001125672 0.000211648 17 1 -0.000403387 -0.002380684 -0.001537039 18 8 -0.000711761 -0.000306788 0.000140376 19 8 -0.000886893 -0.000790225 -0.001285642 20 1 0.001679661 -0.000505693 0.001621275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380684 RMS 0.000872941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003424590 RMS 0.001040446 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00389 0.00657 0.00830 0.00874 Eigenvalues --- 0.00885 0.01000 0.01895 0.03984 0.04277 Eigenvalues --- 0.04569 0.05042 0.05678 0.05698 0.06670 Eigenvalues --- 0.07146 0.07350 0.07634 0.08535 0.14218 Eigenvalues --- 0.15465 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16026 0.16567 0.17777 0.18968 Eigenvalues --- 0.20029 0.22073 0.22543 0.23489 0.29174 Eigenvalues --- 0.29691 0.32468 0.33305 0.33389 0.33554 Eigenvalues --- 0.33958 0.33999 0.34091 0.34129 0.34325 Eigenvalues --- 0.34355 0.34930 0.35371 0.35775 0.37495 Eigenvalues --- 0.38502 0.43821 0.51409 0.52635 RFO step: Lambda=-3.74279696D-04 EMin= 3.12023478D-03 Quartic linear search produced a step of 0.02453. Iteration 1 RMS(Cart)= 0.01671955 RMS(Int)= 0.00015353 Iteration 2 RMS(Cart)= 0.00016975 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05465 0.00075 -0.00002 0.00153 0.00151 2.05616 R2 2.05751 0.00102 -0.00002 0.00240 0.00238 2.05989 R3 2.05261 0.00109 -0.00002 0.00252 0.00250 2.05511 R4 2.86208 0.00233 -0.00001 0.00698 0.00697 2.86905 R5 2.06278 0.00109 -0.00001 0.00287 0.00286 2.06563 R6 2.88390 0.00337 -0.00002 0.01130 0.01128 2.89517 R7 2.68680 0.00160 -0.00006 0.00212 0.00206 2.68886 R8 2.06973 0.00093 -0.00001 0.00228 0.00226 2.07199 R9 2.79368 0.00334 0.00000 0.00955 0.00955 2.80324 R10 2.72612 0.00152 -0.00005 0.00247 0.00242 2.72854 R11 2.04358 0.00090 -0.00002 0.00197 0.00195 2.04554 R12 2.79377 0.00215 -0.00002 0.00549 0.00547 2.79924 R13 2.05989 0.00100 -0.00002 0.00230 0.00228 2.06218 R14 2.05687 0.00103 -0.00002 0.00233 0.00231 2.05917 R15 2.06969 0.00119 -0.00002 0.00290 0.00288 2.07258 R16 2.69444 0.00103 -0.00013 -0.00081 -0.00094 2.69351 R17 1.81901 0.00253 -0.00003 0.00348 0.00345 1.82246 R18 2.69106 0.00088 -0.00011 -0.00119 -0.00130 2.68976 R19 1.82588 0.00197 -0.00005 0.00234 0.00229 1.82817 A1 1.89216 -0.00030 -0.00001 -0.00174 -0.00175 1.89041 A2 1.90294 -0.00038 0.00000 -0.00192 -0.00193 1.90101 A3 1.92137 0.00047 0.00002 0.00350 0.00352 1.92489 A4 1.89894 -0.00033 0.00000 -0.00253 -0.00254 1.89640 A5 1.92691 0.00015 -0.00002 0.00022 0.00020 1.92711 A6 1.92100 0.00037 0.00001 0.00232 0.00232 1.92332 A7 1.92211 -0.00020 0.00001 -0.00246 -0.00245 1.91967 A8 1.94194 0.00042 0.00003 0.00320 0.00322 1.94516 A9 1.82740 0.00006 0.00009 0.00407 0.00415 1.83155 A10 1.92076 -0.00016 -0.00003 -0.00255 -0.00258 1.91818 A11 1.89413 -0.00008 -0.00003 -0.00388 -0.00391 1.89022 A12 1.95511 -0.00005 -0.00006 0.00169 0.00161 1.95672 A13 1.89314 -0.00044 -0.00003 -0.00623 -0.00625 1.88689 A14 1.96992 0.00091 0.00001 0.00577 0.00576 1.97567 A15 1.95610 -0.00020 0.00000 0.00325 0.00321 1.95932 A16 1.93418 -0.00038 -0.00002 -0.00570 -0.00571 1.92847 A17 1.74866 0.00015 0.00002 -0.00141 -0.00138 1.74728 A18 1.94898 -0.00017 0.00003 0.00283 0.00282 1.95180 A19 2.06784 -0.00012 0.00000 -0.00003 -0.00003 2.06780 A20 2.10454 0.00035 -0.00001 0.00138 0.00136 2.10590 A21 2.07724 -0.00022 0.00001 -0.00042 -0.00041 2.07683 A22 1.94613 0.00010 -0.00001 0.00027 0.00026 1.94639 A23 1.94694 0.00039 0.00001 0.00284 0.00285 1.94979 A24 1.93223 0.00032 -0.00001 0.00155 0.00154 1.93377 A25 1.89967 -0.00024 0.00000 -0.00109 -0.00108 1.89859 A26 1.86337 -0.00028 0.00000 -0.00201 -0.00202 1.86136 A27 1.87202 -0.00035 0.00000 -0.00188 -0.00188 1.87014 A28 1.90928 0.00342 -0.00001 0.01299 0.01298 1.92226 A29 1.75299 0.00242 0.00012 0.01755 0.01767 1.77067 A30 1.89519 0.00290 0.00011 0.01370 0.01381 1.90900 A31 1.75770 0.00246 0.00017 0.01761 0.01779 1.77548 D1 -1.09881 -0.00005 0.00000 -0.00158 -0.00158 -1.10039 D2 1.03590 -0.00011 -0.00002 -0.00435 -0.00438 1.03153 D3 -3.13192 0.00011 -0.00002 0.00192 0.00190 -3.13001 D4 3.09592 -0.00007 0.00000 -0.00178 -0.00178 3.09413 D5 -1.05256 -0.00013 -0.00002 -0.00455 -0.00457 -1.05714 D6 1.06281 0.00009 -0.00001 0.00172 0.00171 1.06451 D7 0.99928 0.00001 0.00001 -0.00026 -0.00025 0.99903 D8 3.13398 -0.00005 -0.00001 -0.00303 -0.00304 3.13095 D9 -1.03383 0.00017 0.00000 0.00324 0.00324 -1.03059 D10 1.01068 0.00015 -0.00036 0.00239 0.00204 1.01272 D11 -1.13958 0.00034 -0.00031 0.01028 0.00998 -1.12959 D12 2.92494 -0.00001 -0.00036 -0.00108 -0.00144 2.92350 D13 -3.13702 0.00007 -0.00035 -0.00032 -0.00068 -3.13769 D14 0.99591 0.00026 -0.00031 0.00757 0.00727 1.00318 D15 -1.22275 -0.00009 -0.00035 -0.00380 -0.00416 -1.22691 D16 -1.02818 -0.00017 -0.00045 -0.00588 -0.00633 -1.03451 D17 3.10474 0.00002 -0.00041 0.00201 0.00162 3.10636 D18 0.88608 -0.00033 -0.00045 -0.00935 -0.00981 0.87627 D19 2.82950 -0.00012 0.00019 -0.00846 -0.00828 2.82121 D20 0.77715 0.00011 0.00015 -0.00589 -0.00574 0.77141 D21 -1.34704 0.00040 0.00025 -0.00112 -0.00087 -1.34791 D22 -0.42598 -0.00001 0.00007 0.01325 0.01332 -0.41266 D23 2.99375 -0.00004 0.00005 0.00957 0.00961 3.00336 D24 -2.55328 0.00019 0.00012 0.02141 0.02153 -2.53174 D25 0.86645 0.00016 0.00010 0.01773 0.01783 0.88428 D26 1.79645 0.00032 0.00010 0.02478 0.02489 1.82134 D27 -1.06701 0.00029 0.00008 0.02110 0.02119 -1.04582 D28 1.17750 0.00067 -0.00009 0.01826 0.01817 1.19567 D29 -3.10117 0.00017 -0.00012 0.01163 0.01151 -3.08967 D30 -1.05236 -0.00025 -0.00013 0.00546 0.00533 -1.04703 D31 -0.63409 0.00002 -0.00001 -0.00281 -0.00282 -0.63691 D32 -2.76214 -0.00002 -0.00002 -0.00361 -0.00363 -2.76577 D33 1.43778 -0.00006 -0.00002 -0.00414 -0.00417 1.43361 D34 2.78711 -0.00003 -0.00003 -0.00657 -0.00660 2.78052 D35 0.65907 -0.00007 -0.00004 -0.00737 -0.00741 0.65166 D36 -1.42420 -0.00010 -0.00004 -0.00790 -0.00795 -1.43215 D37 1.71526 0.00030 0.00010 -0.01160 -0.01151 1.70375 D38 -1.54750 0.00018 -0.00112 0.01298 0.01186 -1.53564 Item Value Threshold Converged? Maximum Force 0.003425 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.050690 0.001800 NO RMS Displacement 0.016770 0.001200 NO Predicted change in Energy=-1.882957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.090583 2.683905 0.713398 2 6 0 0.785778 2.283833 0.207594 3 1 0 0.764457 2.617388 -0.829946 4 1 0 1.679448 2.681794 0.682648 5 6 0 0.786696 0.767156 0.276379 6 1 0 0.856829 0.440356 1.317111 7 6 0 -0.469098 0.176149 -0.372388 8 1 0 -0.508175 0.518320 -1.413347 9 6 0 -1.719456 0.536272 0.339944 10 1 0 -1.657819 0.806462 1.386318 11 6 0 -3.041485 0.202028 -0.238632 12 1 0 -3.040324 0.304064 -1.325109 13 1 0 -3.831662 0.830106 0.171873 14 1 0 -3.309844 -0.838906 -0.021083 15 8 0 1.975221 0.370101 -0.397682 16 8 0 2.314751 -0.968832 -0.046146 17 1 0 1.948164 -1.460954 -0.790125 18 8 0 -0.359604 -1.248832 -0.577886 19 8 0 -0.362856 -1.909429 0.682890 20 1 0 0.577510 -1.904218 0.910043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088074 0.000000 3 H 1.765624 1.090048 0.000000 4 H 1.770299 1.087517 1.768982 0.000000 5 C 2.152797 1.518237 2.155878 2.151255 0.000000 6 H 2.509097 2.152784 3.059061 2.470483 1.093087 7 C 2.758813 2.520601 2.773205 3.465200 1.532060 8 H 3.063852 2.723748 2.523100 3.722836 2.143311 9 C 2.721218 3.057399 3.445216 4.034013 2.517568 10 H 2.536503 3.089205 3.749494 3.892220 2.684989 11 C 3.971637 4.379609 4.546296 5.411580 3.903790 12 H 4.303502 4.572496 4.480291 5.653400 4.174362 13 H 4.210166 4.841007 5.032129 5.836263 4.619969 14 H 4.828385 5.155377 5.403716 6.146836 4.410165 15 O 3.294804 2.333132 2.589034 2.568758 1.422885 16 O 4.439035 3.603050 3.984812 3.776483 2.335086 17 H 4.857666 4.045987 4.246836 4.404955 2.729635 18 O 4.148037 3.795866 4.034192 4.603966 2.471433 19 O 4.601498 4.373638 4.904240 5.024971 2.941229 20 H 4.640678 4.251656 4.848446 4.722021 2.753457 6 7 8 9 10 6 H 0.000000 7 C 2.163861 0.000000 8 H 3.053639 1.096450 0.000000 9 C 2.757046 1.483408 2.131092 0.000000 10 H 2.542101 2.214362 3.040202 1.082451 0.000000 11 C 4.204044 2.575992 2.810276 1.481293 2.218182 12 H 4.710382 2.745039 2.542728 2.137992 3.084729 13 H 4.842047 3.468532 3.695361 2.139159 2.490186 14 H 4.559434 3.037036 3.410250 2.133257 2.723453 15 O 2.048475 2.452132 2.687154 3.771252 4.070878 16 O 2.443321 3.027744 3.471278 4.323104 4.580932 17 H 3.040795 2.949197 3.215514 4.326361 4.783428 18 O 2.814974 1.443880 1.960330 2.424500 3.125330 19 O 2.722381 2.339772 3.210808 2.817699 3.089952 20 H 2.395987 2.658560 3.527824 3.399567 3.545606 11 12 13 14 15 11 C 0.000000 12 H 1.091258 0.000000 13 H 1.089668 1.773102 0.000000 14 H 1.096762 1.754851 1.759297 0.000000 15 O 5.022039 5.100997 5.852853 5.434651 0.000000 16 O 5.486094 5.650914 6.407972 5.626151 1.425342 17 H 5.288312 5.318505 6.291326 5.350235 1.872833 18 O 3.067991 3.186861 4.115739 3.030178 2.846898 19 O 3.533059 4.012536 4.449585 3.213462 3.439548 20 H 4.341987 4.791777 5.240441 4.136835 2.972585 16 17 18 19 20 16 O 0.000000 17 H 0.964403 0.000000 18 O 2.741044 2.327195 0.000000 19 O 2.930153 2.776997 1.423360 0.000000 20 H 2.192544 2.228395 1.876604 0.967426 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048449 2.685179 0.699889 2 6 0 0.823352 2.266281 0.201500 3 1 0 0.812438 2.591648 -0.838798 4 1 0 1.721417 2.653008 0.677543 5 6 0 0.798354 0.750416 0.282575 6 1 0 0.858173 0.431007 1.326241 7 6 0 -0.464239 0.175354 -0.367325 8 1 0 -0.492746 0.509608 -1.411195 9 6 0 -1.711604 0.562298 0.336134 10 1 0 -1.650230 0.839963 1.380565 11 6 0 -3.036410 0.245644 -0.245971 12 1 0 -3.028529 0.338754 -1.333221 13 1 0 -3.817754 0.890278 0.155683 14 1 0 -3.323299 -0.788808 -0.021270 15 8 0 1.983096 0.327901 -0.382609 16 8 0 2.298358 -1.013639 -0.018632 17 1 0 1.926942 -1.505587 -0.760327 18 8 0 -0.377869 -1.252902 -0.560749 19 8 0 -0.398070 -1.903014 0.705308 20 1 0 0.541196 -1.911782 0.936863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1502174 1.2837645 0.8920700 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 510.7720427001 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 = 510.7600455545 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000184 0.000555 0.003830 Ang= 0.44 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) = -497.838841896 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000196248 -0.000087896 0.000108113 2 6 0.000167198 -0.000562339 -0.000313024 3 1 0.000025905 0.000115812 -0.000232959 4 1 0.000200342 -0.000017156 0.000076571 5 6 -0.000048446 -0.000843814 0.000860849 6 1 -0.000103804 -0.000152426 0.000395951 7 6 -0.000218651 -0.000207039 -0.000135812 8 1 0.000008083 -0.000082408 -0.000269802 9 6 0.000239919 -0.000221004 0.000230241 10 1 0.000007629 0.000368558 0.000140129 11 6 0.000226255 -0.000184263 0.000060343 12 1 -0.000018048 0.000030705 -0.000241208 13 1 -0.000046857 0.000142307 0.000130507 14 1 -0.000003162 -0.000203213 -0.000040205 15 8 0.000119215 -0.000020519 -0.000973971 16 8 -0.000642953 0.000364886 0.001545921 17 1 -0.000518253 0.000430873 -0.000984935 18 8 0.000923129 0.000176635 -0.000286520 19 8 -0.000838711 0.000452468 0.000363792 20 1 0.000717459 0.000499830 -0.000433982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545921 RMS 0.000433555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003056973 RMS 0.000633499 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -1.03D-04 DEPred=-1.88D-04 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 2.1213D-01 2.1579D-01 Trust test= 5.47D-01 RLast= 7.19D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00389 0.00631 0.00687 0.00812 Eigenvalues --- 0.00883 0.00997 0.01960 0.04048 0.04347 Eigenvalues --- 0.04682 0.05112 0.05663 0.05670 0.07034 Eigenvalues --- 0.07127 0.07334 0.07826 0.08619 0.15476 Eigenvalues --- 0.15939 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16070 0.16846 0.17913 0.19555 Eigenvalues --- 0.20254 0.21966 0.22504 0.26026 0.29457 Eigenvalues --- 0.29589 0.32261 0.33251 0.33328 0.33508 Eigenvalues --- 0.33855 0.33989 0.34050 0.34110 0.34293 Eigenvalues --- 0.34348 0.34968 0.36077 0.37836 0.38450 Eigenvalues --- 0.41533 0.50262 0.51626 0.53214 RFO step: Lambda=-1.12512893D-04 EMin= 3.24440699D-03 Quartic linear search produced a step of -0.31038. Iteration 1 RMS(Cart)= 0.02424850 RMS(Int)= 0.00055628 Iteration 2 RMS(Cart)= 0.00054605 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05616 0.00018 -0.00047 0.00150 0.00103 2.05719 R2 2.05989 0.00026 -0.00074 0.00212 0.00138 2.06127 R3 2.05511 0.00019 -0.00078 0.00209 0.00131 2.05642 R4 2.86905 -0.00054 -0.00216 0.00277 0.00060 2.86965 R5 2.06563 0.00042 -0.00089 0.00257 0.00168 2.06732 R6 2.89517 -0.00091 -0.00350 0.00492 0.00142 2.89659 R7 2.68886 -0.00089 -0.00064 0.00103 0.00039 2.68925 R8 2.07199 0.00023 -0.00070 0.00194 0.00123 2.07322 R9 2.80324 -0.00022 -0.00296 0.00483 0.00187 2.80510 R10 2.72854 -0.00100 -0.00075 0.00006 -0.00069 2.72784 R11 2.04554 0.00023 -0.00061 0.00182 0.00121 2.04675 R12 2.79924 -0.00006 -0.00170 0.00333 0.00163 2.80087 R13 2.06218 0.00024 -0.00071 0.00206 0.00135 2.06353 R14 2.05917 0.00017 -0.00072 0.00195 0.00124 2.06041 R15 2.07258 0.00018 -0.00090 0.00228 0.00139 2.07397 R16 2.69351 -0.00088 0.00029 0.00003 0.00032 2.69383 R17 1.82246 0.00074 -0.00107 0.00335 0.00228 1.82474 R18 2.68976 -0.00051 0.00040 -0.00019 0.00021 2.68997 R19 1.82817 0.00060 -0.00071 0.00284 0.00213 1.83030 A1 1.89041 0.00007 0.00054 -0.00048 0.00006 1.89048 A2 1.90101 0.00015 0.00060 -0.00058 0.00002 1.90103 A3 1.92489 -0.00023 -0.00109 0.00047 -0.00063 1.92426 A4 1.89640 0.00001 0.00079 -0.00126 -0.00047 1.89593 A5 1.92711 0.00012 -0.00006 0.00103 0.00097 1.92808 A6 1.92332 -0.00011 -0.00072 0.00075 0.00003 1.92336 A7 1.91967 -0.00008 0.00076 0.00077 0.00153 1.92119 A8 1.94516 0.00076 -0.00100 0.00309 0.00209 1.94726 A9 1.83155 0.00019 -0.00129 0.00052 -0.00077 1.83078 A10 1.91818 -0.00018 0.00080 -0.00165 -0.00086 1.91732 A11 1.89022 0.00030 0.00121 -0.00061 0.00060 1.89082 A12 1.95672 -0.00099 -0.00050 -0.00206 -0.00256 1.95417 A13 1.88689 0.00059 0.00194 0.00176 0.00370 1.89059 A14 1.97567 0.00015 -0.00179 0.00218 0.00039 1.97606 A15 1.95932 -0.00162 -0.00100 -0.00542 -0.00640 1.95292 A16 1.92847 -0.00015 0.00177 0.00010 0.00186 1.93033 A17 1.74728 0.00013 0.00043 -0.00037 0.00006 1.74734 A18 1.95180 0.00090 -0.00088 0.00151 0.00064 1.95244 A19 2.06780 0.00019 0.00001 0.00065 0.00066 2.06846 A20 2.10590 -0.00034 -0.00042 0.00001 -0.00042 2.10548 A21 2.07683 0.00015 0.00013 0.00016 0.00029 2.07712 A22 1.94639 0.00004 -0.00008 0.00044 0.00036 1.94675 A23 1.94979 -0.00016 -0.00088 0.00071 -0.00017 1.94962 A24 1.93377 0.00003 -0.00048 0.00113 0.00065 1.93443 A25 1.89859 0.00005 0.00034 -0.00056 -0.00023 1.89836 A26 1.86136 -0.00003 0.00063 -0.00122 -0.00060 1.86076 A27 1.87014 0.00009 0.00058 -0.00065 -0.00006 1.87008 A28 1.92226 -0.00306 -0.00403 0.00039 -0.00364 1.91862 A29 1.77067 -0.00171 -0.00548 0.00067 -0.00481 1.76585 A30 1.90900 -0.00230 -0.00429 -0.00101 -0.00530 1.90371 A31 1.77548 -0.00138 -0.00552 0.00008 -0.00544 1.77005 D1 -1.10039 0.00008 0.00049 -0.00089 -0.00040 -1.10079 D2 1.03153 0.00031 0.00136 -0.00036 0.00100 1.03252 D3 -3.13001 -0.00034 -0.00059 -0.00082 -0.00141 -3.13142 D4 3.09413 0.00006 0.00055 -0.00125 -0.00070 3.09344 D5 -1.05714 0.00029 0.00142 -0.00072 0.00070 -1.05644 D6 1.06451 -0.00036 -0.00053 -0.00118 -0.00171 1.06280 D7 0.99903 0.00004 0.00008 -0.00083 -0.00075 0.99828 D8 3.13095 0.00028 0.00094 -0.00030 0.00064 3.13159 D9 -1.03059 -0.00038 -0.00101 -0.00076 -0.00177 -1.03236 D10 1.01272 0.00007 -0.00063 -0.01127 -0.01190 1.00082 D11 -1.12959 -0.00026 -0.00310 -0.01411 -0.01721 -1.14680 D12 2.92350 -0.00025 0.00045 -0.01340 -0.01295 2.91055 D13 -3.13769 0.00036 0.00021 -0.00935 -0.00914 3.13636 D14 1.00318 0.00003 -0.00226 -0.01219 -0.01445 0.98873 D15 -1.22691 0.00004 0.00129 -0.01148 -0.01019 -1.23710 D16 -1.03451 -0.00003 0.00196 -0.01261 -0.01064 -1.04516 D17 3.10636 -0.00036 -0.00050 -0.01545 -0.01596 3.09040 D18 0.87627 -0.00034 0.00305 -0.01474 -0.01170 0.86457 D19 2.82121 0.00038 0.00257 0.01441 0.01699 2.83820 D20 0.77141 0.00023 0.00178 0.01355 0.01533 0.78674 D21 -1.34791 0.00087 0.00027 0.01735 0.01762 -1.33029 D22 -0.41266 0.00083 -0.00413 0.02220 0.01807 -0.39459 D23 3.00336 0.00081 -0.00298 0.01880 0.01582 3.01919 D24 -2.53174 0.00007 -0.00668 0.01833 0.01164 -2.52010 D25 0.88428 0.00005 -0.00553 0.01492 0.00939 0.89367 D26 1.82134 -0.00050 -0.00773 0.01788 0.01015 1.83149 D27 -1.04582 -0.00052 -0.00658 0.01448 0.00790 -1.03792 D28 1.19567 -0.00052 -0.00564 -0.01628 -0.02192 1.17375 D29 -3.08967 -0.00040 -0.00357 -0.01652 -0.02009 -3.10976 D30 -1.04703 -0.00014 -0.00166 -0.01600 -0.01765 -1.06468 D31 -0.63691 -0.00003 0.00087 -0.00340 -0.00253 -0.63944 D32 -2.76577 -0.00001 0.00113 -0.00350 -0.00237 -2.76814 D33 1.43361 -0.00003 0.00129 -0.00391 -0.00262 1.43099 D34 2.78052 -0.00006 0.00205 -0.00690 -0.00485 2.77567 D35 0.65166 -0.00003 0.00230 -0.00699 -0.00469 0.64697 D36 -1.43215 -0.00005 0.00247 -0.00741 -0.00494 -1.43709 D37 1.70375 0.00013 0.00357 0.00290 0.00647 1.71022 D38 -1.53564 0.00028 -0.00368 0.07824 0.07456 -1.46108 Item Value Threshold Converged? Maximum Force 0.003057 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.151733 0.001800 NO RMS Displacement 0.024175 0.001200 NO Predicted change in Energy=-8.313891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.078442 2.690827 0.709728 2 6 0 0.798314 2.281651 0.210762 3 1 0 0.788395 2.614886 -0.827820 4 1 0 1.692693 2.671819 0.692491 5 6 0 0.783640 0.764839 0.282004 6 1 0 0.843127 0.437246 1.324083 7 6 0 -0.472001 0.181920 -0.376088 8 1 0 -0.509519 0.529743 -1.415918 9 6 0 -1.724540 0.534698 0.338143 10 1 0 -1.663501 0.809577 1.383994 11 6 0 -3.045605 0.189524 -0.238428 12 1 0 -3.047705 0.291958 -1.325585 13 1 0 -3.840527 0.811427 0.174055 14 1 0 -3.305659 -0.854332 -0.021097 15 8 0 1.972635 0.355786 -0.384444 16 8 0 2.280951 -0.993622 -0.043671 17 1 0 1.917182 -1.466229 -0.803089 18 8 0 -0.356948 -1.241194 -0.588780 19 8 0 -0.334957 -1.899840 0.672953 20 1 0 0.600415 -1.823924 0.912563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088619 0.000000 3 H 1.766699 1.090778 0.000000 4 H 1.771321 1.088213 1.769842 0.000000 5 C 2.153036 1.518556 2.157407 2.152080 0.000000 6 H 2.511045 2.154837 3.061992 2.472648 1.093976 7 C 2.761974 2.523284 2.777045 3.468047 1.532812 8 H 3.061778 2.725013 2.525522 3.726072 2.147200 9 C 2.737993 3.071297 3.464317 4.046026 2.519342 10 H 2.550716 3.099033 3.763384 3.900020 2.684191 11 C 3.994943 4.399372 4.574857 5.429536 3.907039 12 H 4.325921 4.594682 4.512142 5.675186 4.181765 13 H 4.239383 4.866389 5.067853 5.860576 4.625661 14 H 4.849452 5.170178 5.426560 6.158446 4.408622 15 O 3.294927 2.332864 2.588925 2.569467 1.423090 16 O 4.439540 3.604215 3.982956 3.784632 2.332421 17 H 4.853065 4.040590 4.234414 4.405745 2.727637 18 O 4.150238 3.792668 4.029677 4.599385 2.466449 19 O 4.597975 4.356924 4.888454 5.001180 2.916266 20 H 4.570008 4.169825 4.771510 4.631761 2.670743 6 7 8 9 10 6 H 0.000000 7 C 2.164563 0.000000 8 H 3.057092 1.097103 0.000000 9 C 2.752179 1.484397 2.133783 0.000000 10 H 2.534838 2.216194 3.041298 1.083093 0.000000 11 C 4.198218 2.577295 2.816729 1.482157 2.219669 12 H 4.709609 2.747345 2.550899 2.139551 3.086385 13 H 4.837270 3.470721 3.701753 2.140304 2.490662 14 H 4.548637 3.038002 3.417541 2.135039 2.727555 15 O 2.049753 2.450825 2.693564 3.771372 4.068757 16 O 2.446523 3.011834 3.462719 4.304126 4.566011 17 H 3.049864 2.933755 3.201303 4.309090 4.773250 18 O 2.813606 1.443512 1.960524 2.425549 3.131227 19 O 2.697002 2.335164 3.208851 2.823121 3.100250 20 H 2.311093 2.614213 3.491923 3.361321 3.504696 11 12 13 14 15 11 C 0.000000 12 H 1.091975 0.000000 13 H 1.090324 1.774073 0.000000 14 H 1.097495 1.755622 1.760375 0.000000 15 O 5.023116 5.108192 5.857677 5.427411 0.000000 16 O 5.459850 5.629439 6.385773 5.588391 1.425513 17 H 5.262092 5.292856 6.268472 5.316390 1.870315 18 O 3.065710 3.183333 4.114668 3.027676 2.831793 19 O 3.541704 4.019593 4.459696 3.224882 3.395720 20 H 4.321136 4.774415 5.216554 4.131494 2.883809 16 17 18 19 20 16 O 0.000000 17 H 0.965608 0.000000 18 O 2.704985 2.295264 0.000000 19 O 2.859677 2.727425 1.423470 0.000000 20 H 2.104278 2.192095 1.873539 0.968554 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042401 2.698372 0.682196 2 6 0 0.829497 2.270781 0.190209 3 1 0 0.825542 2.590064 -0.852786 4 1 0 1.728342 2.655393 0.668077 5 6 0 0.794359 0.755401 0.281870 6 1 0 0.847948 0.441141 1.328366 7 6 0 -0.468049 0.180533 -0.370330 8 1 0 -0.499404 0.514756 -1.414814 9 6 0 -1.716763 0.559681 0.337056 10 1 0 -1.653539 0.847814 1.379204 11 6 0 -3.041514 0.224493 -0.236941 12 1 0 -3.040680 0.312256 -1.325383 13 1 0 -3.828606 0.862508 0.165835 14 1 0 -3.315870 -0.812754 -0.005977 15 8 0 1.978709 0.321486 -0.377081 16 8 0 2.268393 -1.027210 -0.017649 17 1 0 1.899402 -1.505108 -0.771212 18 8 0 -0.371807 -1.246737 -0.563629 19 8 0 -0.360470 -1.888522 0.706902 20 1 0 0.575492 -1.821923 0.946977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1580276 1.2912432 0.8969032 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.7655568442 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.7535953561 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.14D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001803 -0.001182 -0.001076 Ang= 0.28 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) = -497.838795759 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000060797 -0.000196264 -0.000033849 2 6 0.000106361 -0.000416716 -0.000122809 3 1 0.000000559 -0.000198276 0.000237109 4 1 -0.000203321 -0.000164669 -0.000069666 5 6 -0.000170626 -0.000073543 -0.000029214 6 1 -0.000049278 0.000435950 -0.000010371 7 6 -0.000623414 -0.000220962 -0.000475675 8 1 0.000085870 0.000162723 0.000263879 9 6 0.000317158 -0.000232520 0.000087994 10 1 -0.000023333 0.000236631 -0.000287983 11 6 0.000196994 -0.000194902 0.000057276 12 1 0.000045740 0.000014493 0.000208875 13 1 0.000296616 -0.000093855 -0.000034181 14 1 0.000206246 0.000263529 -0.000088793 15 8 0.000072983 0.000322815 -0.000364424 16 8 0.000333488 0.000383440 0.000166704 17 1 -0.000117694 0.000321935 0.000299869 18 8 0.000170457 0.000356326 0.000407669 19 8 -0.001213993 0.000328338 0.000400597 20 1 0.000508390 -0.001034472 -0.000613007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213993 RMS 0.000330595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407567 RMS 0.000598761 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= 4.61D-05 DEPred=-8.31D-05 R=-5.55D-01 Trust test=-5.55D-01 RLast= 1.02D-01 DXMaxT set to 1.06D-01 ITU= -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00376 0.00388 0.00513 0.00655 0.00883 Eigenvalues --- 0.00994 0.01786 0.02190 0.04058 0.04330 Eigenvalues --- 0.04950 0.05096 0.05660 0.05670 0.06872 Eigenvalues --- 0.07125 0.07319 0.07936 0.08631 0.15255 Eigenvalues --- 0.15486 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16075 0.17088 0.17626 0.19782 Eigenvalues --- 0.20151 0.20809 0.22719 0.27780 0.28770 Eigenvalues --- 0.31072 0.32624 0.33312 0.33409 0.33617 Eigenvalues --- 0.33950 0.34005 0.34102 0.34248 0.34345 Eigenvalues --- 0.34486 0.34912 0.35376 0.37509 0.38426 Eigenvalues --- 0.39691 0.50054 0.51579 0.52527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.94337634D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38222 0.61778 Iteration 1 RMS(Cart)= 0.01605941 RMS(Int)= 0.00048184 Iteration 2 RMS(Cart)= 0.00048165 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05719 -0.00014 -0.00064 0.00040 -0.00024 2.05695 R2 2.06127 -0.00029 -0.00085 0.00060 -0.00026 2.06101 R3 2.05642 -0.00026 -0.00081 0.00053 -0.00029 2.05614 R4 2.86965 -0.00097 -0.00037 -0.00084 -0.00121 2.86844 R5 2.06732 -0.00014 -0.00104 0.00105 0.00001 2.06733 R6 2.89659 0.00022 -0.00088 0.00075 -0.00012 2.89647 R7 2.68925 -0.00010 -0.00024 -0.00061 -0.00085 2.68840 R8 2.07322 -0.00020 -0.00076 0.00059 -0.00017 2.07305 R9 2.80510 -0.00091 -0.00115 0.00051 -0.00065 2.80446 R10 2.72784 0.00027 0.00043 -0.00143 -0.00100 2.72684 R11 2.04675 -0.00022 -0.00075 0.00051 -0.00024 2.04651 R12 2.80087 -0.00072 -0.00101 0.00026 -0.00075 2.80012 R13 2.06353 -0.00021 -0.00084 0.00060 -0.00024 2.06329 R14 2.06041 -0.00028 -0.00077 0.00042 -0.00035 2.06007 R15 2.07397 -0.00032 -0.00086 0.00053 -0.00033 2.07364 R16 2.69383 -0.00051 -0.00020 -0.00209 -0.00229 2.69154 R17 1.82474 -0.00035 -0.00141 0.00103 -0.00037 1.82436 R18 2.68997 0.00013 -0.00013 -0.00146 -0.00159 2.68838 R19 1.83030 0.00026 -0.00132 0.00098 -0.00034 1.82996 A1 1.89048 0.00014 -0.00004 0.00023 0.00019 1.89067 A2 1.90103 0.00011 -0.00001 0.00021 0.00020 1.90123 A3 1.92426 -0.00019 0.00039 -0.00074 -0.00035 1.92391 A4 1.89593 0.00011 0.00029 -0.00011 0.00018 1.89611 A5 1.92808 -0.00011 -0.00060 0.00043 -0.00017 1.92791 A6 1.92336 -0.00005 -0.00002 -0.00002 -0.00004 1.92332 A7 1.92119 0.00008 -0.00094 0.00024 -0.00070 1.92049 A8 1.94726 -0.00096 -0.00129 -0.00011 -0.00140 1.94586 A9 1.83078 -0.00045 0.00047 -0.00136 -0.00088 1.82990 A10 1.91732 0.00032 0.00053 0.00005 0.00058 1.91790 A11 1.89082 -0.00010 -0.00037 0.00167 0.00129 1.89211 A12 1.95417 0.00110 0.00158 -0.00047 0.00111 1.95527 A13 1.89059 -0.00033 -0.00228 0.00167 -0.00061 1.88998 A14 1.97606 -0.00117 -0.00024 -0.00094 -0.00117 1.97489 A15 1.95292 0.00241 0.00395 -0.00158 0.00237 1.95529 A16 1.93033 0.00056 -0.00115 0.00090 -0.00024 1.93009 A17 1.74734 -0.00041 -0.00004 0.00049 0.00045 1.74779 A18 1.95244 -0.00092 -0.00040 -0.00023 -0.00062 1.95182 A19 2.06846 0.00023 -0.00041 0.00088 0.00048 2.06894 A20 2.10548 -0.00041 0.00026 -0.00096 -0.00071 2.10478 A21 2.07712 0.00018 -0.00018 0.00068 0.00050 2.07762 A22 1.94675 -0.00003 -0.00022 0.00009 -0.00013 1.94662 A23 1.94962 -0.00015 0.00010 -0.00026 -0.00015 1.94946 A24 1.93443 -0.00011 -0.00040 0.00020 -0.00020 1.93422 A25 1.89836 0.00009 0.00014 0.00006 0.00020 1.89856 A26 1.86076 0.00006 0.00037 -0.00039 -0.00002 1.86074 A27 1.87008 0.00015 0.00004 0.00030 0.00034 1.87042 A28 1.91862 -0.00021 0.00225 -0.00277 -0.00052 1.91810 A29 1.76585 -0.00036 0.00297 -0.00397 -0.00100 1.76486 A30 1.90371 0.00223 0.00327 -0.00214 0.00114 1.90484 A31 1.77005 -0.00020 0.00336 -0.00325 0.00011 1.77015 D1 -1.10079 -0.00006 0.00024 -0.00048 -0.00024 -1.10103 D2 1.03252 -0.00025 -0.00062 -0.00033 -0.00095 1.03158 D3 -3.13142 0.00027 0.00087 -0.00181 -0.00094 -3.13236 D4 3.09344 -0.00004 0.00043 -0.00058 -0.00015 3.09329 D5 -1.05644 -0.00023 -0.00043 -0.00042 -0.00085 -1.05729 D6 1.06280 0.00029 0.00106 -0.00190 -0.00084 1.06196 D7 0.99828 -0.00007 0.00047 -0.00071 -0.00024 0.99803 D8 3.13159 -0.00026 -0.00040 -0.00055 -0.00095 3.13063 D9 -1.03236 0.00026 0.00109 -0.00204 -0.00094 -1.03330 D10 1.00082 -0.00029 0.00735 0.00324 0.01058 1.01141 D11 -1.14680 0.00003 0.01063 0.00150 0.01213 -1.13468 D12 2.91055 0.00023 0.00800 0.00395 0.01195 2.92250 D13 3.13636 -0.00062 0.00564 0.00350 0.00915 -3.13768 D14 0.98873 -0.00030 0.00893 0.00176 0.01069 0.99942 D15 -1.23710 -0.00010 0.00630 0.00421 0.01051 -1.22659 D16 -1.04516 0.00019 0.00658 0.00533 0.01190 -1.03326 D17 3.09040 0.00051 0.00986 0.00359 0.01344 3.10385 D18 0.86457 0.00071 0.00723 0.00604 0.01327 0.87784 D19 2.83820 -0.00031 -0.01049 0.00651 -0.00399 2.83421 D20 0.78674 -0.00012 -0.00947 0.00614 -0.00333 0.78341 D21 -1.33029 -0.00115 -0.01089 0.00526 -0.00563 -1.33592 D22 -0.39459 -0.00068 -0.01117 0.01720 0.00603 -0.38856 D23 3.01919 -0.00069 -0.00977 0.01461 0.00483 3.02401 D24 -2.52010 0.00018 -0.00719 0.01503 0.00783 -2.51227 D25 0.89367 0.00017 -0.00580 0.01243 0.00663 0.90031 D26 1.83149 0.00086 -0.00627 0.01404 0.00777 1.83926 D27 -1.03792 0.00085 -0.00488 0.01145 0.00657 -1.03135 D28 1.17375 0.00009 0.01354 -0.00308 0.01046 1.18422 D29 -3.10976 0.00041 0.01241 -0.00151 0.01090 -3.09886 D30 -1.06468 0.00045 0.01091 -0.00030 0.01061 -1.05407 D31 -0.63944 -0.00002 0.00156 -0.00286 -0.00130 -0.64074 D32 -2.76814 -0.00001 0.00146 -0.00282 -0.00135 -2.76949 D33 1.43099 -0.00004 0.00162 -0.00316 -0.00154 1.42945 D34 2.77567 -0.00004 0.00299 -0.00550 -0.00250 2.77317 D35 0.64697 -0.00003 0.00290 -0.00545 -0.00256 0.64441 D36 -1.43709 -0.00006 0.00305 -0.00579 -0.00274 -1.43983 D37 1.71022 -0.00039 -0.00400 -0.00202 -0.00601 1.70421 D38 -1.46108 -0.00229 -0.04606 -0.02549 -0.07155 -1.53264 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.113746 0.001800 NO RMS Displacement 0.016220 0.001200 NO Predicted change in Energy=-1.092783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083852 2.686446 0.714083 2 6 0 0.793799 2.282691 0.212561 3 1 0 0.780281 2.617824 -0.825226 4 1 0 1.687214 2.675808 0.693339 5 6 0 0.786130 0.766324 0.280626 6 1 0 0.849368 0.437561 1.322121 7 6 0 -0.469397 0.181159 -0.375535 8 1 0 -0.504618 0.523195 -1.417267 9 6 0 -1.721328 0.542294 0.334866 10 1 0 -1.660265 0.830128 1.377094 11 6 0 -3.041840 0.190634 -0.238016 12 1 0 -3.043847 0.282036 -1.326030 13 1 0 -3.836873 0.816197 0.168186 14 1 0 -3.300972 -0.851033 -0.010216 15 8 0 1.974945 0.365340 -0.390069 16 8 0 2.293364 -0.980449 -0.049345 17 1 0 1.924665 -1.455875 -0.804361 18 8 0 -0.359807 -1.243148 -0.579337 19 8 0 -0.356073 -1.896254 0.684512 20 1 0 0.587053 -1.884116 0.903867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088492 0.000000 3 H 1.766610 1.090642 0.000000 4 H 1.771219 1.088062 1.769726 0.000000 5 C 2.152120 1.517913 2.156617 2.151374 0.000000 6 H 2.509600 2.153768 3.060952 2.471255 1.093982 7 C 2.759053 2.521499 2.775113 3.466516 1.532747 8 H 3.065836 2.727279 2.527637 3.727267 2.146621 9 C 2.724430 3.061013 3.451331 4.037145 2.518030 10 H 2.524000 3.080342 3.741970 3.883255 2.681634 11 C 3.985632 4.392249 4.565598 5.422865 3.905607 12 H 4.324907 4.593191 4.508954 5.673705 4.181459 13 H 4.228594 4.857541 5.054785 5.852305 4.624639 14 H 4.836138 5.161105 5.417919 6.149438 4.405092 15 O 3.293225 2.331202 2.586556 2.568039 1.422639 16 O 4.436225 3.600746 3.979822 3.779842 2.330633 17 H 4.847539 4.036070 4.231439 4.401169 2.722431 18 O 4.146179 3.793343 4.033283 4.600893 2.467932 19 O 4.590873 4.359876 4.893619 5.007878 2.925247 20 H 4.623437 4.228821 4.826445 4.695485 2.729999 6 7 8 9 10 6 H 0.000000 7 C 2.164929 0.000000 8 H 3.056936 1.097011 0.000000 9 C 2.755742 1.484055 2.133241 0.000000 10 H 2.540746 2.216086 3.039438 1.082966 0.000000 11 C 4.199583 2.576134 2.817575 1.481760 2.219523 12 H 4.711052 2.746163 2.552286 2.139011 3.085706 13 H 4.841052 3.469698 3.701816 2.139705 2.489834 14 H 4.545428 3.035901 3.418756 2.134413 2.728159 15 O 2.050301 2.451314 2.688547 3.770845 4.068617 16 O 2.444749 3.014727 3.458447 4.310929 4.576473 17 H 3.043566 2.931775 3.192771 4.310891 4.778733 18 O 2.811126 1.442982 1.960374 2.424317 3.133255 19 O 2.703021 2.334992 3.208313 2.816503 3.100604 20 H 2.373590 2.649211 3.517749 3.397036 3.555490 11 12 13 14 15 11 C 0.000000 12 H 1.091849 0.000000 13 H 1.090141 1.773951 0.000000 14 H 1.097321 1.755371 1.760305 0.000000 15 O 5.022128 5.105999 5.855950 5.427628 0.000000 16 O 5.465477 5.631129 6.391797 5.595969 1.424300 17 H 5.262881 5.289479 6.269249 5.320130 1.868419 18 O 3.060316 3.176131 4.109706 3.021275 2.841500 19 O 3.524132 4.001419 4.442967 3.201181 3.420990 20 H 4.333284 4.779968 5.234887 4.125475 2.942884 16 17 18 19 20 16 O 0.000000 17 H 0.965411 0.000000 18 O 2.718312 2.305364 0.000000 19 O 2.897716 2.759065 1.422629 0.000000 20 H 2.153306 2.211479 1.872772 0.968375 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034893 2.689778 0.691587 2 6 0 0.836778 2.264068 0.197852 3 1 0 0.833084 2.587596 -0.843693 4 1 0 1.735726 2.645894 0.677414 5 6 0 0.800550 0.748978 0.282993 6 1 0 0.854062 0.430933 1.328355 7 6 0 -0.463430 0.179909 -0.371093 8 1 0 -0.488681 0.510698 -1.416739 9 6 0 -1.710826 0.572357 0.330625 10 1 0 -1.647973 0.870812 1.369754 11 6 0 -3.035704 0.238894 -0.243059 12 1 0 -3.032270 0.317964 -1.332035 13 1 0 -3.820302 0.883737 0.153161 14 1 0 -3.315029 -0.795110 -0.004466 15 8 0 1.983961 0.318318 -0.378801 16 8 0 2.276014 -1.029219 -0.021757 17 1 0 1.901091 -1.506228 -0.772700 18 8 0 -0.379767 -1.248415 -0.558411 19 8 0 -0.392570 -1.887091 0.712731 20 1 0 0.549860 -1.890048 0.935368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1575596 1.2883708 0.8956838 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.4706967716 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.4587103746 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000299 0.000813 0.002507 Ang= -0.30 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) = -497.838905410 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000073412 -0.000042444 -0.000034460 2 6 0.000022002 -0.000101643 -0.000147581 3 1 -0.000003174 -0.000080813 0.000144412 4 1 -0.000115438 -0.000109885 -0.000049229 5 6 -0.000343221 -0.000038947 0.000280284 6 1 -0.000067697 0.000076109 -0.000231946 7 6 -0.000084658 0.000055723 0.000174811 8 1 0.000082849 0.000084352 0.000132256 9 6 0.000179001 -0.000230743 0.000091683 10 1 -0.000022237 0.000194002 -0.000239625 11 6 0.000089063 -0.000187846 0.000071846 12 1 0.000025930 0.000019951 0.000118238 13 1 0.000183082 -0.000051929 -0.000012520 14 1 0.000126308 0.000154700 -0.000084478 15 8 -0.000138486 0.000536213 -0.000259250 16 8 0.000124291 -0.000636185 0.000049075 17 1 0.000024182 0.000179737 0.000173606 18 8 0.000009477 0.000277984 -0.000561796 19 8 -0.000081008 -0.000174635 0.000553609 20 1 -0.000083678 0.000076299 -0.000168936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636185 RMS 0.000200168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541147 RMS 0.000155291 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -1.10D-04 DEPred=-1.09D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-02 DXNew= 1.7838D-01 2.5270D-01 Trust test= 1.00D+00 RLast= 8.42D-02 DXMaxT set to 1.78D-01 ITU= 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00382 0.00394 0.00448 0.00666 0.00883 Eigenvalues --- 0.00994 0.01775 0.02297 0.04010 0.04337 Eigenvalues --- 0.04934 0.05116 0.05662 0.05673 0.06964 Eigenvalues --- 0.07128 0.07326 0.07911 0.08584 0.15484 Eigenvalues --- 0.15990 0.15993 0.16000 0.16000 0.16007 Eigenvalues --- 0.16038 0.16360 0.17161 0.18004 0.19825 Eigenvalues --- 0.20256 0.21714 0.24418 0.28121 0.29847 Eigenvalues --- 0.31531 0.33295 0.33378 0.33497 0.33852 Eigenvalues --- 0.33995 0.34083 0.34113 0.34278 0.34342 Eigenvalues --- 0.34769 0.35338 0.35813 0.38292 0.38308 Eigenvalues --- 0.41279 0.49381 0.51757 0.52627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.55502830D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07932 -0.03891 -0.04041 Iteration 1 RMS(Cart)= 0.01156772 RMS(Int)= 0.00003970 Iteration 2 RMS(Cart)= 0.00006042 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05695 -0.00009 0.00002 -0.00009 -0.00007 2.05688 R2 2.06101 -0.00016 0.00004 -0.00020 -0.00016 2.06085 R3 2.05614 -0.00016 0.00003 -0.00019 -0.00016 2.05597 R4 2.86844 -0.00033 -0.00007 -0.00086 -0.00093 2.86751 R5 2.06733 -0.00025 0.00007 -0.00033 -0.00026 2.06706 R6 2.89647 -0.00046 0.00005 -0.00086 -0.00081 2.89566 R7 2.68840 0.00000 -0.00005 -0.00007 -0.00013 2.68827 R8 2.07305 -0.00010 0.00004 -0.00002 0.00002 2.07307 R9 2.80446 -0.00054 0.00002 -0.00086 -0.00084 2.80362 R10 2.72684 -0.00016 -0.00011 -0.00077 -0.00088 2.72597 R11 2.04651 -0.00018 0.00003 -0.00030 -0.00027 2.04624 R12 2.80012 -0.00040 0.00001 -0.00083 -0.00083 2.79929 R13 2.06329 -0.00012 0.00004 -0.00007 -0.00003 2.06326 R14 2.06007 -0.00017 0.00002 -0.00028 -0.00026 2.05981 R15 2.07364 -0.00019 0.00003 -0.00030 -0.00027 2.07337 R16 2.69154 0.00052 -0.00017 0.00070 0.00053 2.69207 R17 1.82436 -0.00023 0.00006 0.00004 0.00010 1.82447 R18 2.68838 0.00039 -0.00012 0.00053 0.00041 2.68879 R19 1.82996 -0.00012 0.00006 0.00011 0.00017 1.83013 A1 1.89067 0.00002 0.00002 0.00012 0.00014 1.89081 A2 1.90123 0.00003 0.00002 0.00005 0.00007 1.90130 A3 1.92391 0.00001 -0.00005 0.00021 0.00016 1.92407 A4 1.89611 0.00005 0.00000 0.00007 0.00006 1.89617 A5 1.92791 -0.00003 0.00003 -0.00007 -0.00005 1.92787 A6 1.92332 -0.00007 0.00000 -0.00037 -0.00037 1.92295 A7 1.92049 0.00006 0.00001 0.00059 0.00060 1.92109 A8 1.94586 -0.00010 -0.00003 -0.00043 -0.00046 1.94540 A9 1.82990 -0.00004 -0.00010 -0.00044 -0.00054 1.82935 A10 1.91790 0.00002 0.00001 -0.00005 -0.00004 1.91786 A11 1.89211 0.00001 0.00013 0.00086 0.00099 1.89310 A12 1.95527 0.00005 -0.00002 -0.00049 -0.00050 1.95477 A13 1.88998 -0.00003 0.00010 -0.00035 -0.00025 1.88972 A14 1.97489 -0.00015 -0.00008 -0.00060 -0.00068 1.97421 A15 1.95529 0.00022 -0.00007 0.00041 0.00034 1.95563 A16 1.93009 0.00012 0.00006 0.00071 0.00076 1.93085 A17 1.74779 -0.00003 0.00004 0.00044 0.00048 1.74827 A18 1.95182 -0.00009 -0.00002 -0.00045 -0.00047 1.95135 A19 2.06894 0.00016 0.00006 0.00116 0.00122 2.07016 A20 2.10478 -0.00027 -0.00007 -0.00142 -0.00150 2.10328 A21 2.07762 0.00011 0.00005 0.00076 0.00081 2.07843 A22 1.94662 -0.00002 0.00000 -0.00022 -0.00022 1.94640 A23 1.94946 -0.00010 -0.00002 -0.00046 -0.00048 1.94898 A24 1.93422 -0.00004 0.00001 -0.00008 -0.00007 1.93416 A25 1.89856 0.00006 0.00001 0.00025 0.00026 1.89882 A26 1.86074 0.00002 -0.00003 -0.00020 -0.00022 1.86052 A27 1.87042 0.00010 0.00002 0.00077 0.00079 1.87121 A28 1.91810 -0.00008 -0.00019 0.00017 -0.00002 1.91808 A29 1.76486 -0.00015 -0.00027 -0.00048 -0.00075 1.76411 A30 1.90484 -0.00029 -0.00012 -0.00082 -0.00094 1.90390 A31 1.77015 -0.00030 -0.00021 -0.00102 -0.00123 1.76893 D1 -1.10103 0.00001 -0.00003 0.00012 0.00009 -1.10094 D2 1.03158 0.00001 -0.00003 0.00018 0.00014 1.03172 D3 -3.13236 -0.00001 -0.00013 -0.00092 -0.00105 -3.13342 D4 3.09329 0.00000 -0.00004 -0.00012 -0.00016 3.09314 D5 -1.05729 0.00000 -0.00004 -0.00006 -0.00010 -1.05739 D6 1.06196 -0.00002 -0.00014 -0.00116 -0.00130 1.06066 D7 0.99803 0.00001 -0.00005 0.00008 0.00003 0.99807 D8 3.13063 0.00000 -0.00005 0.00014 0.00009 3.13072 D9 -1.03330 -0.00001 -0.00015 -0.00096 -0.00111 -1.03441 D10 1.01141 -0.00006 0.00036 -0.00816 -0.00780 1.00361 D11 -1.13468 -0.00008 0.00027 -0.00840 -0.00814 -1.14281 D12 2.92250 -0.00002 0.00042 -0.00763 -0.00720 2.91529 D13 -3.13768 -0.00005 0.00036 -0.00773 -0.00738 3.13812 D14 0.99942 -0.00006 0.00026 -0.00798 -0.00771 0.99170 D15 -1.22659 0.00000 0.00042 -0.00720 -0.00678 -1.23337 D16 -1.03326 0.00001 0.00051 -0.00700 -0.00649 -1.03975 D17 3.10385 -0.00001 0.00042 -0.00725 -0.00683 3.09702 D18 0.87784 0.00006 0.00058 -0.00647 -0.00590 0.87194 D19 2.83421 0.00000 0.00037 0.00191 0.00228 2.83650 D20 0.78341 -0.00005 0.00036 0.00105 0.00141 0.78482 D21 -1.33592 -0.00011 0.00027 0.00085 0.00111 -1.33481 D22 -0.38856 0.00005 0.00121 0.01889 0.02010 -0.36846 D23 3.02401 0.00004 0.00102 0.01672 0.01774 3.04176 D24 -2.51227 0.00012 0.00109 0.01926 0.02035 -2.49192 D25 0.90031 0.00011 0.00091 0.01708 0.01799 0.91829 D26 1.83926 0.00014 0.00103 0.01857 0.01960 1.85886 D27 -1.03135 0.00014 0.00084 0.01640 0.01724 -1.01411 D28 1.18422 -0.00001 -0.00006 0.00744 0.00739 1.19160 D29 -3.09886 0.00002 0.00005 0.00742 0.00748 -3.09138 D30 -1.05407 0.00010 0.00013 0.00829 0.00842 -1.04565 D31 -0.64074 -0.00003 -0.00021 -0.00452 -0.00472 -0.64546 D32 -2.76949 -0.00001 -0.00020 -0.00435 -0.00455 -2.77405 D33 1.42945 -0.00004 -0.00023 -0.00496 -0.00519 1.42427 D34 2.77317 -0.00004 -0.00039 -0.00676 -0.00715 2.76601 D35 0.64441 -0.00002 -0.00039 -0.00660 -0.00699 0.63742 D36 -1.43983 -0.00005 -0.00042 -0.00720 -0.00762 -1.44745 D37 1.70421 -0.00008 -0.00022 -0.00556 -0.00577 1.69844 D38 -1.53264 0.00000 -0.00266 0.00167 -0.00099 -1.53363 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.032886 0.001800 NO RMS Displacement 0.011580 0.001200 NO Predicted change in Energy=-9.804232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.078323 2.692372 0.710130 2 6 0 0.799759 2.284745 0.212589 3 1 0 0.791887 2.618810 -0.825512 4 1 0 1.692698 2.674653 0.696655 5 6 0 0.786244 0.768977 0.282098 6 1 0 0.843978 0.440448 1.323840 7 6 0 -0.468554 0.188571 -0.378664 8 1 0 -0.502035 0.536613 -1.418473 9 6 0 -1.720137 0.546653 0.332969 10 1 0 -1.658416 0.846732 1.371548 11 6 0 -3.038691 0.178997 -0.233210 12 1 0 -3.045306 0.265097 -1.321621 13 1 0 -3.838063 0.798794 0.172950 14 1 0 -3.286161 -0.864112 0.000212 15 8 0 1.975658 0.363664 -0.384780 16 8 0 2.287071 -0.984161 -0.044452 17 1 0 1.914015 -1.456934 -0.799064 18 8 0 -0.360537 -1.234328 -0.589734 19 8 0 -0.369388 -1.893684 0.671086 20 1 0 0.572249 -1.885144 0.897289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088456 0.000000 3 H 1.766599 1.090556 0.000000 4 H 1.771162 1.087974 1.769624 0.000000 5 C 2.151775 1.517421 2.156087 2.150609 0.000000 6 H 2.509669 2.153664 3.060667 2.470903 1.093842 7 C 2.758038 2.520347 2.773887 3.465246 1.532317 8 H 3.059048 2.722315 2.522178 3.723149 2.146065 9 C 2.727986 3.063549 3.456324 4.038328 2.516736 10 H 2.518046 3.074687 3.737823 3.876435 2.677557 11 C 3.996338 4.400752 4.580048 5.429457 3.904325 12 H 4.338509 4.606225 4.528812 5.685779 4.184087 13 H 4.243800 4.870217 5.074034 5.863654 4.625691 14 H 4.841775 5.162863 5.426144 6.147921 4.396695 15 O 3.292498 2.330266 2.584809 2.567146 1.422572 16 O 4.436370 3.600544 3.978320 3.780137 2.330796 17 H 4.843946 4.033010 4.227477 4.399565 2.719460 18 O 4.145873 3.791291 4.028690 4.598990 2.467475 19 O 4.595449 4.363072 4.893972 5.012241 2.928577 20 H 4.627302 4.231850 4.827202 4.699724 2.732876 6 7 8 9 10 6 H 0.000000 7 C 2.164417 0.000000 8 H 3.056350 1.097022 0.000000 9 C 2.750961 1.483612 2.133406 0.000000 10 H 2.535610 2.216346 3.036051 1.082821 0.000000 11 C 4.191405 2.574268 2.822652 1.481322 2.219521 12 H 4.706989 2.744936 2.559556 2.138461 3.084627 13 H 4.834714 3.468464 3.705462 2.138876 2.487930 14 H 4.529008 3.031600 3.424333 2.133874 2.730769 15 O 2.050848 2.450483 2.690240 3.769290 4.065038 16 O 2.446273 3.013381 3.461185 4.306223 4.574286 17 H 3.041671 2.925928 3.192991 4.301502 4.772913 18 O 2.813805 1.442519 1.960373 2.423177 3.140371 19 O 2.710446 2.334008 3.207833 2.809643 3.108395 20 H 2.379950 2.647946 3.518770 3.389266 3.558642 11 12 13 14 15 11 C 0.000000 12 H 1.091832 0.000000 13 H 1.090004 1.773990 0.000000 14 H 1.097180 1.755098 1.760594 0.000000 15 O 5.020037 5.108568 5.856599 5.416862 0.000000 16 O 5.454568 5.623705 6.383060 5.574704 1.424582 17 H 5.246500 5.275729 6.254560 5.294535 1.868157 18 O 3.049116 3.161000 4.099812 3.007386 2.837850 19 O 3.498420 3.973885 4.419195 3.165068 3.421946 20 H 4.310173 4.757500 5.213352 4.090792 2.944553 16 17 18 19 20 16 O 0.000000 17 H 0.965467 0.000000 18 O 2.714728 2.294985 0.000000 19 O 2.897586 2.750640 1.422848 0.000000 20 H 2.153895 2.204838 1.872134 0.968463 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.008896 2.696957 0.680220 2 6 0 0.859887 2.259715 0.191578 3 1 0 0.863699 2.578717 -0.851272 4 1 0 1.761116 2.633575 0.672934 5 6 0 0.807178 0.745967 0.282987 6 1 0 0.853342 0.431271 1.329565 7 6 0 -0.460163 0.188410 -0.373498 8 1 0 -0.481586 0.522017 -1.418344 9 6 0 -1.704232 0.588839 0.328680 10 1 0 -1.637904 0.902328 1.363004 11 6 0 -3.030118 0.246954 -0.236527 12 1 0 -3.031277 0.317335 -1.326088 13 1 0 -3.814486 0.892923 0.157934 14 1 0 -3.305031 -0.785946 0.011147 15 8 0 1.987751 0.300577 -0.373965 16 8 0 2.263377 -1.049700 -0.013111 17 1 0 1.880529 -1.523679 -0.762042 18 8 0 -0.388157 -1.239716 -0.563575 19 8 0 -0.417717 -1.880195 0.706625 20 1 0 0.523151 -1.892542 0.935832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1611845 1.2906782 0.8967308 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.7215699508 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.7095746406 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000680 0.000342 0.003949 Ang= 0.46 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) = -497.838920660 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000059818 -0.000001722 -0.000024733 2 6 0.000007411 0.000086590 -0.000021513 3 1 -0.000004357 -0.000065446 0.000101035 4 1 -0.000087396 -0.000036572 -0.000022228 5 6 -0.000182979 -0.000153550 0.000065313 6 1 0.000048108 0.000007805 -0.000150682 7 6 -0.000029581 0.000076935 0.000212414 8 1 0.000054972 0.000041895 0.000050054 9 6 0.000070650 -0.000144477 0.000017629 10 1 -0.000002670 0.000185091 -0.000179765 11 6 -0.000088553 -0.000093920 0.000062765 12 1 0.000010681 0.000016595 0.000083934 13 1 0.000084945 -0.000053594 -0.000025248 14 1 0.000086450 0.000096834 -0.000064862 15 8 -0.000019783 0.000360845 -0.000114069 16 8 0.000050990 -0.000485372 -0.000009324 17 1 0.000097303 0.000135680 0.000142594 18 8 -0.000212842 0.000173675 -0.000537640 19 8 0.000236568 -0.000178417 0.000408804 20 1 -0.000179734 0.000031125 0.000005521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537640 RMS 0.000153688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434864 RMS 0.000095060 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -1.53D-05 DEPred=-9.80D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 3.0000D-01 1.6632D-01 Trust test= 1.56D+00 RLast= 5.54D-02 DXMaxT set to 1.78D-01 ITU= 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00143 0.00390 0.00432 0.00815 0.00883 Eigenvalues --- 0.01000 0.01825 0.02532 0.04090 0.04376 Eigenvalues --- 0.05016 0.05136 0.05665 0.05673 0.07000 Eigenvalues --- 0.07133 0.07326 0.07945 0.08745 0.15488 Eigenvalues --- 0.15922 0.15992 0.16000 0.16001 0.16007 Eigenvalues --- 0.16043 0.16698 0.17135 0.18111 0.19897 Eigenvalues --- 0.20290 0.21945 0.22861 0.28183 0.29790 Eigenvalues --- 0.32361 0.33321 0.33392 0.33523 0.33943 Eigenvalues --- 0.34033 0.34091 0.34170 0.34262 0.34337 Eigenvalues --- 0.34615 0.35075 0.36161 0.37899 0.38723 Eigenvalues --- 0.41742 0.49877 0.52242 0.55612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.60620866D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82973 -0.62555 -0.06321 -0.14097 Iteration 1 RMS(Cart)= 0.02615963 RMS(Int)= 0.00032256 Iteration 2 RMS(Cart)= 0.00047477 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 -0.00006 0.00004 -0.00011 -0.00007 2.05681 R2 2.06085 -0.00012 0.00001 -0.00028 -0.00027 2.06059 R3 2.05597 -0.00010 -0.00001 -0.00019 -0.00020 2.05578 R4 2.86751 -0.00002 -0.00093 -0.00015 -0.00109 2.86643 R5 2.06706 -0.00014 0.00002 -0.00021 -0.00019 2.06687 R6 2.89566 -0.00010 -0.00050 0.00032 -0.00017 2.89549 R7 2.68827 0.00010 -0.00022 -0.00006 -0.00029 2.68798 R8 2.07307 -0.00004 0.00015 0.00024 0.00039 2.07346 R9 2.80362 -0.00019 -0.00056 -0.00014 -0.00070 2.80292 R10 2.72597 -0.00002 -0.00103 -0.00097 -0.00200 2.72397 R11 2.04624 -0.00012 -0.00010 -0.00043 -0.00053 2.04570 R12 2.79929 -0.00010 -0.00061 -0.00033 -0.00094 2.79835 R13 2.06326 -0.00008 0.00012 -0.00005 0.00006 2.06332 R14 2.05981 -0.00010 -0.00011 -0.00035 -0.00046 2.05935 R15 2.07337 -0.00012 -0.00009 -0.00036 -0.00045 2.07292 R16 2.69207 0.00039 0.00002 0.00066 0.00068 2.69275 R17 1.82447 -0.00022 0.00033 -0.00006 0.00028 1.82474 R18 2.68879 0.00043 0.00005 0.00105 0.00110 2.68989 R19 1.83013 -0.00017 0.00037 -0.00004 0.00033 1.83046 A1 1.89081 0.00000 0.00016 -0.00002 0.00014 1.89095 A2 1.90130 -0.00002 0.00010 -0.00034 -0.00024 1.90106 A3 1.92407 0.00004 -0.00003 0.00073 0.00070 1.92477 A4 1.89617 0.00003 0.00002 -0.00001 0.00001 1.89618 A5 1.92787 -0.00005 0.00006 -0.00046 -0.00039 1.92747 A6 1.92295 0.00000 -0.00031 0.00009 -0.00023 1.92272 A7 1.92109 0.00004 0.00057 0.00000 0.00057 1.92166 A8 1.94540 -0.00011 -0.00037 -0.00041 -0.00078 1.94462 A9 1.82935 -0.00005 -0.00074 0.00005 -0.00069 1.82866 A10 1.91786 0.00001 -0.00004 -0.00020 -0.00024 1.91762 A11 1.89310 -0.00006 0.00117 -0.00056 0.00061 1.89371 A12 1.95477 0.00016 -0.00055 0.00111 0.00056 1.95533 A13 1.88972 0.00000 0.00019 -0.00033 -0.00015 1.88958 A14 1.97421 -0.00003 -0.00075 -0.00020 -0.00096 1.97325 A15 1.95563 0.00009 -0.00014 0.00076 0.00062 1.95625 A16 1.93085 0.00001 0.00085 -0.00032 0.00052 1.93138 A17 1.74827 -0.00002 0.00050 -0.00001 0.00048 1.74875 A18 1.95135 -0.00004 -0.00043 0.00010 -0.00033 1.95102 A19 2.07016 0.00004 0.00120 0.00166 0.00285 2.07301 A20 2.10328 -0.00007 -0.00145 -0.00144 -0.00289 2.10038 A21 2.07843 0.00004 0.00082 0.00127 0.00208 2.08051 A22 1.94640 -0.00002 -0.00016 -0.00045 -0.00061 1.94579 A23 1.94898 0.00000 -0.00046 0.00018 -0.00028 1.94870 A24 1.93416 -0.00004 -0.00001 -0.00031 -0.00032 1.93384 A25 1.89882 0.00001 0.00022 0.00022 0.00044 1.89926 A26 1.86052 0.00001 -0.00027 -0.00065 -0.00093 1.85959 A27 1.87121 0.00005 0.00071 0.00105 0.00177 1.87297 A28 1.91808 0.00010 -0.00063 0.00054 -0.00010 1.91799 A29 1.76411 -0.00006 -0.00150 0.00020 -0.00131 1.76280 A30 1.90390 -0.00017 -0.00130 -0.00005 -0.00135 1.90255 A31 1.76893 0.00005 -0.00176 0.00151 -0.00025 1.76867 D1 -1.10094 -0.00002 -0.00003 -0.00161 -0.00164 -1.10258 D2 1.03172 -0.00004 0.00006 -0.00214 -0.00208 1.02964 D3 -3.13342 0.00006 -0.00127 -0.00099 -0.00226 -3.13567 D4 3.09314 -0.00002 -0.00026 -0.00176 -0.00202 3.09112 D5 -1.05739 -0.00004 -0.00016 -0.00229 -0.00246 -1.05985 D6 1.06066 0.00006 -0.00149 -0.00114 -0.00263 1.05802 D7 0.99807 -0.00002 -0.00013 -0.00151 -0.00164 0.99643 D8 3.13072 -0.00005 -0.00003 -0.00204 -0.00207 3.12865 D9 -1.03441 0.00006 -0.00136 -0.00089 -0.00225 -1.03666 D10 1.00361 0.00000 -0.00599 0.00177 -0.00422 0.99939 D11 -1.14281 0.00002 -0.00670 0.00256 -0.00414 -1.14695 D12 2.91529 0.00002 -0.00536 0.00195 -0.00342 2.91188 D13 3.13812 -0.00001 -0.00554 0.00136 -0.00419 3.13394 D14 0.99170 0.00000 -0.00626 0.00215 -0.00411 0.98760 D15 -1.23337 0.00001 -0.00492 0.00153 -0.00338 -1.23676 D16 -1.03975 0.00003 -0.00446 0.00125 -0.00321 -1.04295 D17 3.09702 0.00004 -0.00517 0.00204 -0.00313 3.09389 D18 0.87194 0.00005 -0.00383 0.00143 -0.00241 0.86953 D19 2.83650 -0.00002 0.00348 -0.00154 0.00194 2.83844 D20 0.78482 -0.00001 0.00265 -0.00130 0.00134 0.78616 D21 -1.33481 -0.00009 0.00226 -0.00139 0.00087 -1.33393 D22 -0.36846 0.00007 0.02046 0.03702 0.05748 -0.31098 D23 3.04176 0.00005 0.01794 0.03052 0.04846 3.09022 D24 -2.49192 0.00009 0.02013 0.03783 0.05796 -2.43396 D25 0.91829 0.00007 0.01760 0.03134 0.04894 0.96723 D26 1.85886 0.00013 0.01928 0.03797 0.05725 1.91612 D27 -1.01411 0.00011 0.01676 0.03148 0.04823 -0.96587 D28 1.19160 -0.00004 0.00517 -0.00609 -0.00091 1.19069 D29 -3.09138 -0.00002 0.00560 -0.00618 -0.00059 -3.09196 D30 -1.04565 -0.00004 0.00667 -0.00652 0.00015 -1.04550 D31 -0.64546 -0.00001 -0.00454 -0.00753 -0.01207 -0.65753 D32 -2.77405 -0.00001 -0.00439 -0.00761 -0.01201 -2.78605 D33 1.42427 -0.00004 -0.00499 -0.00885 -0.01384 1.41043 D34 2.76601 -0.00003 -0.00713 -0.01411 -0.02124 2.74477 D35 0.63742 -0.00003 -0.00698 -0.01419 -0.02117 0.61625 D36 -1.44745 -0.00006 -0.00758 -0.01543 -0.02301 -1.47045 D37 1.69844 0.00005 -0.00510 0.00920 0.00410 1.70254 D38 -1.53363 0.00009 -0.00492 0.00154 -0.00338 -1.53701 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.118887 0.001800 NO RMS Displacement 0.026162 0.001200 NO Predicted change in Energy=-1.690579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.067740 2.699282 0.710611 2 6 0 0.811247 2.285808 0.219616 3 1 0 0.815172 2.622406 -0.817539 4 1 0 1.702866 2.667372 0.712448 5 6 0 0.785823 0.770566 0.284586 6 1 0 0.833803 0.438064 1.325455 7 6 0 -0.469282 0.202730 -0.386226 8 1 0 -0.495216 0.558098 -1.423988 9 6 0 -1.721020 0.564794 0.322340 10 1 0 -1.658946 0.909644 1.346604 11 6 0 -3.035077 0.154985 -0.223690 12 1 0 -3.051660 0.215486 -1.313750 13 1 0 -3.844418 0.766412 0.174682 14 1 0 -3.256192 -0.887903 0.034714 15 8 0 1.976444 0.359134 -0.376033 16 8 0 2.274851 -0.993087 -0.040007 17 1 0 1.906264 -1.457930 -0.801895 18 8 0 -0.370649 -1.218522 -0.605591 19 8 0 -0.389789 -1.884232 0.652428 20 1 0 0.551468 -1.886344 0.881090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088418 0.000000 3 H 1.766546 1.090415 0.000000 4 H 1.770894 1.087869 1.769430 0.000000 5 C 2.151746 1.516847 2.155192 2.149862 0.000000 6 H 2.510761 2.153496 3.060085 2.469992 1.093740 7 C 2.756276 2.519128 2.773208 3.464068 1.532225 8 H 3.053510 2.719056 2.519180 3.720882 2.146027 9 C 2.727661 3.063464 3.459098 4.036832 2.515557 10 H 2.477747 3.043974 3.706525 3.846237 2.669104 11 C 4.018888 4.419404 4.611425 5.443946 3.903404 12 H 4.378478 4.643220 4.581690 5.720380 4.193932 13 H 4.276273 4.897530 5.112826 5.888566 4.631547 14 H 4.846748 5.162430 5.442849 6.139345 4.376167 15 O 3.291774 2.329068 2.581837 2.566632 1.422418 16 O 4.436750 3.600096 3.975802 3.780517 2.330888 17 H 4.844252 4.032135 4.223726 4.399172 2.720666 18 O 4.144072 3.789218 4.025397 4.597484 2.467046 19 O 4.595182 4.361082 4.891065 5.009980 2.926657 20 H 4.630384 4.232243 4.825320 4.700052 2.733114 6 7 8 9 10 6 H 0.000000 7 C 2.164085 0.000000 8 H 3.056165 1.097228 0.000000 9 C 2.747621 1.483241 2.133612 0.000000 10 H 2.537052 2.217594 3.025563 1.082539 0.000000 11 C 4.177107 2.571381 2.837976 1.480823 2.220151 12 H 4.702316 2.743928 2.581654 2.137618 3.082044 13 H 4.828856 3.467550 3.717028 2.138054 2.483990 14 H 4.489128 3.022175 3.441180 2.133029 2.739238 15 O 2.051078 2.450743 2.692007 3.768456 4.060369 16 O 2.447305 3.013322 3.463358 4.304099 4.584521 17 H 3.044763 2.928103 3.196635 4.302615 4.788754 18 O 2.814947 1.441461 1.960017 2.421729 3.162256 19 O 2.709835 2.332494 3.207427 2.806930 3.146169 20 H 2.383285 2.648066 3.519124 3.388876 3.594465 11 12 13 14 15 11 C 0.000000 12 H 1.091864 0.000000 13 H 1.089760 1.774096 0.000000 14 H 1.096942 1.754325 1.761352 0.000000 15 O 5.017991 5.116814 5.861024 5.394840 0.000000 16 O 5.435729 5.608457 6.370823 5.532548 1.424942 17 H 5.229977 5.257692 6.242735 5.260779 1.867619 18 O 3.021845 3.121809 4.076256 2.974166 2.837347 19 O 3.453047 3.919212 4.380481 3.096854 3.418988 20 H 4.272104 4.713549 5.182658 4.026352 2.941613 16 17 18 19 20 16 O 0.000000 17 H 0.965613 0.000000 18 O 2.714660 2.297865 0.000000 19 O 2.893772 2.751117 1.423428 0.000000 20 H 2.148576 2.202601 1.872567 0.968636 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.034743 2.706298 0.663180 2 6 0 0.898969 2.250461 0.183618 3 1 0 0.917117 2.564016 -0.860585 4 1 0 1.802998 2.609919 0.670426 5 6 0 0.818137 0.738928 0.281392 6 1 0 0.852002 0.427655 1.329357 7 6 0 -0.455600 0.202737 -0.380278 8 1 0 -0.466606 0.536119 -1.425575 9 6 0 -1.694612 0.625536 0.316925 10 1 0 -1.621909 0.990129 1.333624 11 6 0 -3.021728 0.252098 -0.223580 12 1 0 -3.034053 0.289399 -1.314737 13 1 0 -3.808957 0.901153 0.159270 14 1 0 -3.281243 -0.776161 0.056808 15 8 0 1.994182 0.270076 -0.366968 16 8 0 2.242407 -1.084480 -0.000878 17 1 0 1.858524 -1.552068 -0.753476 18 8 0 -0.408496 -1.225608 -0.568482 19 8 0 -0.454274 -1.862611 0.703634 20 1 0 0.485849 -1.894048 0.934796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1696492 1.2932695 0.8984087 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.0865866400 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.0745738049 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.002135 0.000337 0.006419 Ang= 0.78 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) = -497.838939013 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000105261 0.000042234 -0.000047575 2 6 0.000055738 0.000359797 0.000089146 3 1 -0.000017199 -0.000008307 0.000027272 4 1 -0.000037064 0.000030186 0.000000995 5 6 -0.000181896 -0.000199592 -0.000069192 6 1 0.000090608 -0.000034138 -0.000139135 7 6 0.000261589 0.000046841 0.000368238 8 1 0.000065475 -0.000016247 -0.000068880 9 6 -0.000080072 -0.000132708 -0.000016137 10 1 -0.000020257 0.000071097 -0.000049841 11 6 -0.000270898 0.000035348 0.000055375 12 1 -0.000013553 0.000012632 0.000027306 13 1 -0.000017754 -0.000043657 -0.000032635 14 1 0.000013894 0.000024010 -0.000039482 15 8 0.000083974 0.000204291 -0.000025293 16 8 -0.000050715 -0.000390046 -0.000311072 17 1 0.000136076 0.000102671 0.000305920 18 8 -0.000100819 0.000004032 -0.000233610 19 8 0.000283616 -0.000247428 0.000174421 20 1 -0.000306004 0.000138986 -0.000015819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390046 RMS 0.000151174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426176 RMS 0.000116087 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -1.84D-05 DEPred=-1.69D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 3.0000D-01 4.1525D-01 Trust test= 1.09D+00 RLast= 1.38D-01 DXMaxT set to 3.00D-01 ITU= 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00117 0.00389 0.00441 0.00855 0.00889 Eigenvalues --- 0.00998 0.01855 0.02454 0.04176 0.04369 Eigenvalues --- 0.04988 0.05153 0.05669 0.05670 0.07025 Eigenvalues --- 0.07137 0.07330 0.07955 0.08743 0.15517 Eigenvalues --- 0.15927 0.15993 0.16000 0.16004 0.16025 Eigenvalues --- 0.16088 0.16607 0.17342 0.17910 0.20005 Eigenvalues --- 0.20510 0.22024 0.23048 0.28058 0.30184 Eigenvalues --- 0.32391 0.33355 0.33424 0.33514 0.33954 Eigenvalues --- 0.34036 0.34115 0.34264 0.34342 0.34625 Eigenvalues --- 0.34867 0.36042 0.36355 0.37698 0.38506 Eigenvalues --- 0.40745 0.49850 0.51988 0.56243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.36641023D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05159 0.02906 -0.25289 0.09966 0.07257 Iteration 1 RMS(Cart)= 0.00716930 RMS(Int)= 0.00002677 Iteration 2 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05681 -0.00009 -0.00004 -0.00017 -0.00021 2.05660 R2 2.06059 -0.00003 -0.00008 0.00004 -0.00005 2.06054 R3 2.05578 -0.00002 -0.00007 0.00006 -0.00001 2.05576 R4 2.86643 0.00043 0.00003 0.00113 0.00117 2.86759 R5 2.06687 -0.00012 -0.00016 -0.00005 -0.00021 2.06666 R6 2.89549 0.00012 -0.00016 0.00066 0.00050 2.89599 R7 2.68798 0.00018 0.00009 0.00004 0.00013 2.68811 R8 2.07346 0.00006 -0.00004 0.00039 0.00035 2.07381 R9 2.80292 0.00028 -0.00013 0.00100 0.00087 2.80379 R10 2.72397 0.00011 0.00005 -0.00012 -0.00008 2.72389 R11 2.04570 -0.00003 -0.00010 0.00000 -0.00009 2.04561 R12 2.79835 0.00025 -0.00010 0.00073 0.00062 2.79897 R13 2.06332 -0.00002 -0.00006 0.00010 0.00004 2.06336 R14 2.05935 -0.00003 -0.00007 -0.00002 -0.00010 2.05925 R15 2.07292 -0.00003 -0.00009 -0.00001 -0.00010 2.07282 R16 2.69275 0.00029 0.00045 0.00006 0.00051 2.69326 R17 1.82474 -0.00035 -0.00008 -0.00034 -0.00042 1.82433 R18 2.68989 0.00019 0.00035 0.00023 0.00058 2.69047 R19 1.83046 -0.00030 -0.00007 -0.00022 -0.00028 1.83017 A1 1.89095 -0.00004 -0.00002 -0.00024 -0.00026 1.89070 A2 1.90106 -0.00007 -0.00004 -0.00042 -0.00046 1.90060 A3 1.92477 0.00011 0.00016 0.00061 0.00076 1.92553 A4 1.89618 -0.00001 0.00001 -0.00008 -0.00007 1.89611 A5 1.92747 -0.00002 -0.00007 -0.00016 -0.00023 1.92725 A6 1.92272 0.00004 -0.00004 0.00027 0.00023 1.92295 A7 1.92166 -0.00003 0.00009 0.00011 0.00019 1.92185 A8 1.94462 0.00017 0.00001 0.00131 0.00132 1.94594 A9 1.82866 -0.00008 0.00013 -0.00033 -0.00020 1.82846 A10 1.91762 -0.00003 -0.00005 0.00012 0.00007 1.91769 A11 1.89371 -0.00001 -0.00016 -0.00075 -0.00091 1.89280 A12 1.95533 -0.00002 -0.00002 -0.00052 -0.00053 1.95480 A13 1.88958 -0.00014 -0.00019 -0.00109 -0.00128 1.88829 A14 1.97325 0.00030 0.00007 0.00163 0.00170 1.97495 A15 1.95625 -0.00005 0.00012 0.00023 0.00035 1.95659 A16 1.93138 -0.00005 0.00000 -0.00017 -0.00017 1.93121 A17 1.74875 0.00002 -0.00002 -0.00104 -0.00106 1.74770 A18 1.95102 -0.00013 0.00001 0.00005 0.00005 1.95107 A19 2.07301 -0.00007 0.00012 0.00058 0.00069 2.07370 A20 2.10038 0.00017 -0.00012 0.00035 0.00022 2.10061 A21 2.08051 -0.00010 0.00007 0.00021 0.00027 2.08078 A22 1.94579 -0.00001 -0.00005 -0.00019 -0.00024 1.94555 A23 1.94870 0.00008 -0.00001 0.00053 0.00051 1.94922 A24 1.93384 0.00000 -0.00003 -0.00002 -0.00005 1.93379 A25 1.89926 -0.00004 0.00002 -0.00015 -0.00012 1.89913 A26 1.85959 -0.00002 -0.00002 -0.00047 -0.00049 1.85910 A27 1.87297 -0.00002 0.00010 0.00026 0.00036 1.87334 A28 1.91799 0.00015 0.00035 -0.00095 -0.00060 1.91738 A29 1.76280 0.00013 0.00039 -0.00005 0.00034 1.76314 A30 1.90255 0.00000 0.00004 0.00058 0.00062 1.90317 A31 1.76867 -0.00003 0.00026 -0.00044 -0.00017 1.76850 D1 -1.10258 -0.00004 -0.00001 -0.00108 -0.00108 -1.10366 D2 1.02964 0.00001 -0.00001 0.00004 0.00004 1.02968 D3 -3.13567 0.00003 0.00006 -0.00007 -0.00001 -3.13568 D4 3.09112 -0.00004 -0.00004 -0.00107 -0.00111 3.09001 D5 -1.05985 0.00001 -0.00004 0.00005 0.00001 -1.05984 D6 1.05802 0.00003 0.00003 -0.00006 -0.00003 1.05799 D7 0.99643 -0.00004 0.00001 -0.00103 -0.00102 0.99541 D8 3.12865 0.00001 0.00002 0.00009 0.00010 3.12875 D9 -1.03666 0.00003 0.00009 -0.00003 0.00006 -1.03660 D10 0.99939 0.00004 -0.00181 0.00336 0.00155 1.00094 D11 -1.14695 0.00000 -0.00171 0.00326 0.00155 -1.14540 D12 2.91188 -0.00003 -0.00188 0.00164 -0.00024 2.91164 D13 3.13394 0.00009 -0.00172 0.00446 0.00274 3.13668 D14 0.98760 0.00005 -0.00163 0.00437 0.00274 0.99034 D15 -1.23676 0.00002 -0.00179 0.00274 0.00095 -1.23581 D16 -1.04295 0.00004 -0.00197 0.00325 0.00128 -1.04167 D17 3.09389 0.00000 -0.00187 0.00316 0.00129 3.09518 D18 0.86953 -0.00003 -0.00204 0.00153 -0.00050 0.86903 D19 2.83844 -0.00008 -0.00026 0.00072 0.00046 2.83890 D20 0.78616 0.00000 -0.00036 0.00112 0.00077 0.78693 D21 -1.33393 0.00006 -0.00017 0.00181 0.00164 -1.33230 D22 -0.31098 0.00000 0.00224 0.01266 0.01490 -0.29608 D23 3.09022 -0.00003 0.00195 0.00771 0.00966 3.09987 D24 -2.43396 0.00000 0.00244 0.01305 0.01548 -2.41848 D25 0.96723 -0.00003 0.00215 0.00809 0.01025 0.97748 D26 1.91612 0.00007 0.00246 0.01437 0.01683 1.93295 D27 -0.96587 0.00004 0.00217 0.00942 0.01159 -0.95428 D28 1.19069 0.00018 0.00034 0.00256 0.00289 1.19358 D29 -3.09196 0.00001 0.00015 0.00085 0.00100 -3.09096 D30 -1.04550 -0.00008 0.00014 0.00011 0.00025 -1.04525 D31 -0.65753 0.00001 -0.00060 -0.00250 -0.00309 -0.66062 D32 -2.78605 0.00001 -0.00058 -0.00254 -0.00313 -2.78918 D33 1.41043 -0.00002 -0.00068 -0.00322 -0.00389 1.40654 D34 2.74477 -0.00002 -0.00089 -0.00753 -0.00842 2.73636 D35 0.61625 -0.00003 -0.00088 -0.00757 -0.00845 0.60780 D36 -1.47045 -0.00005 -0.00097 -0.00825 -0.00922 -1.47967 D37 1.70254 -0.00003 0.00031 -0.01143 -0.01112 1.69141 D38 -1.53701 0.00027 0.00666 0.00141 0.00807 -1.52895 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.030341 0.001800 NO RMS Displacement 0.007167 0.001200 NO Predicted change in Energy=-3.897256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062478 2.702122 0.714280 2 6 0 0.815398 2.287282 0.222696 3 1 0 0.819947 2.625645 -0.813855 4 1 0 1.707671 2.666492 0.716145 5 6 0 0.787208 0.771348 0.284743 6 1 0 0.835692 0.436543 1.324735 7 6 0 -0.468512 0.205124 -0.386882 8 1 0 -0.492209 0.561318 -1.424610 9 6 0 -1.721872 0.567685 0.319520 10 1 0 -1.661173 0.925700 1.339289 11 6 0 -3.034851 0.148055 -0.222520 12 1 0 -3.053086 0.202811 -1.312878 13 1 0 -3.847134 0.756991 0.173534 14 1 0 -3.249709 -0.894802 0.041016 15 8 0 1.977197 0.359292 -0.376778 16 8 0 2.272410 -0.994579 -0.043444 17 1 0 1.893913 -1.457922 -0.801097 18 8 0 -0.371162 -1.215814 -0.608586 19 8 0 -0.394481 -1.884724 0.648012 20 1 0 0.545177 -1.881806 0.882534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088308 0.000000 3 H 1.766273 1.090390 0.000000 4 H 1.770509 1.087862 1.769357 0.000000 5 C 2.152755 1.517464 2.155553 2.150565 0.000000 6 H 2.512412 2.154097 3.060390 2.470506 1.093631 7 C 2.759062 2.520991 2.775132 3.465657 1.532489 8 H 3.056561 2.720736 2.521155 3.722105 2.145439 9 C 2.732260 3.066615 3.461298 4.040305 2.517572 10 H 2.470250 3.038764 3.698891 3.842886 2.670292 11 C 4.029374 4.427067 4.620346 5.451159 3.905630 12 H 4.393138 4.654908 4.595599 5.731620 4.198033 13 H 4.289471 4.907485 5.123323 5.898854 4.635698 14 H 4.852792 5.165632 5.448528 6.141191 4.374032 15 O 3.292345 2.329440 2.581981 2.567157 1.422489 16 O 4.437505 3.600601 3.976080 3.781448 2.330672 17 H 4.840434 4.029627 4.222451 4.398579 2.715418 18 O 4.146744 3.790862 4.027119 4.598778 2.467524 19 O 4.599323 4.364668 4.894417 5.013706 2.929688 20 H 4.627089 4.229621 4.823935 4.697455 2.730414 6 7 8 9 10 6 H 0.000000 7 C 2.164287 0.000000 8 H 3.055780 1.097413 0.000000 9 C 2.751143 1.483700 2.134034 0.000000 10 H 2.544370 2.218408 3.022977 1.082491 0.000000 11 C 4.178316 2.572230 2.842682 1.481152 2.220579 12 H 4.704702 2.745450 2.588262 2.137753 3.081230 13 H 4.832888 3.468963 3.721273 2.138665 2.483117 14 H 4.484520 3.021256 3.445599 2.133241 2.742842 15 O 2.050402 2.450584 2.690117 3.769797 4.062442 16 O 2.446259 3.011626 3.459993 4.304265 4.590478 17 H 3.037761 2.918621 3.187425 4.293340 4.785555 18 O 2.815051 1.441421 1.959272 2.422121 3.169294 19 O 2.712850 2.333227 3.207559 2.807879 3.159249 20 H 2.377957 2.644666 3.516808 3.384746 3.599818 11 12 13 14 15 11 C 0.000000 12 H 1.091885 0.000000 13 H 1.089708 1.773992 0.000000 14 H 1.096889 1.753980 1.761504 0.000000 15 O 5.018869 5.119034 5.863773 5.391461 0.000000 16 O 5.431823 5.604115 6.368979 5.523666 1.425212 17 H 5.215998 5.243353 6.230198 5.242434 1.867953 18 O 3.017354 3.114681 4.072598 2.968344 2.837161 19 O 3.444063 3.907822 4.373168 3.082324 3.422083 20 H 4.261231 4.702442 5.172845 4.010423 2.942629 16 17 18 19 20 16 O 0.000000 17 H 0.965393 0.000000 18 O 2.712343 2.286098 0.000000 19 O 2.895302 2.742047 1.423735 0.000000 20 H 2.151264 2.198495 1.872609 0.968487 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.051538 2.710084 0.662296 2 6 0 0.912786 2.248326 0.183293 3 1 0 0.933147 2.561409 -0.860984 4 1 0 1.818766 2.602643 0.670226 5 6 0 0.822838 0.736700 0.281240 6 1 0 0.855603 0.425099 1.329028 7 6 0 -0.453541 0.206087 -0.380449 8 1 0 -0.460674 0.538100 -1.426409 9 6 0 -1.692513 0.635998 0.313445 10 1 0 -1.619323 1.015470 1.324598 11 6 0 -3.020398 0.257234 -0.222346 12 1 0 -3.034230 0.286667 -1.313746 13 1 0 -3.808023 0.907930 0.156738 14 1 0 -3.278017 -0.769454 0.065247 15 8 0 1.996390 0.260992 -0.366797 16 8 0 2.235631 -1.095417 -0.000536 17 1 0 1.840103 -1.560941 -0.748085 18 8 0 -0.413627 -1.222515 -0.568058 19 8 0 -0.466623 -1.859767 0.703997 20 1 0 0.471910 -1.889424 0.941154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1693136 1.2932342 0.8981501 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.0530801511 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.0410677138 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000522 0.000103 0.002212 Ang= 0.26 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) = -497.838942693 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000025078 0.000009549 -0.000009973 2 6 -0.000037368 0.000065722 0.000010952 3 1 -0.000010536 -0.000018639 0.000008047 4 1 -0.000014606 -0.000045838 -0.000002968 5 6 -0.000113101 -0.000033842 0.000019101 6 1 0.000030097 0.000024618 -0.000019626 7 6 0.000010019 0.000235941 0.000138517 8 1 0.000016529 0.000001925 -0.000034771 9 6 0.000041517 -0.000132553 -0.000054250 10 1 0.000005409 0.000028044 -0.000031575 11 6 -0.000059689 0.000024260 0.000023497 12 1 -0.000006225 0.000016493 0.000009391 13 1 0.000034238 -0.000013984 0.000000865 14 1 0.000015255 0.000016243 -0.000019284 15 8 -0.000012243 -0.000049725 -0.000029474 16 8 0.000014026 -0.000074537 -0.000054826 17 1 0.000144605 0.000008586 0.000030723 18 8 -0.000139016 -0.000037736 -0.000061149 19 8 0.000193205 -0.000010581 0.000029691 20 1 -0.000137194 -0.000013945 0.000047115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235941 RMS 0.000064776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409971 RMS 0.000069668 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -3.68D-06 DEPred=-3.90D-06 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 5.0454D-01 1.1942D-01 Trust test= 9.44D-01 RLast= 3.98D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00100 0.00389 0.00512 0.00882 0.00976 Eigenvalues --- 0.01287 0.01869 0.02370 0.04162 0.04357 Eigenvalues --- 0.04960 0.05127 0.05664 0.05671 0.07022 Eigenvalues --- 0.07136 0.07325 0.07957 0.08796 0.15538 Eigenvalues --- 0.15841 0.15994 0.15999 0.16003 0.16015 Eigenvalues --- 0.16140 0.16583 0.17334 0.18031 0.20165 Eigenvalues --- 0.20222 0.21991 0.23327 0.28353 0.30111 Eigenvalues --- 0.32523 0.33306 0.33459 0.33513 0.33884 Eigenvalues --- 0.33960 0.34112 0.34177 0.34272 0.34342 Eigenvalues --- 0.34877 0.35864 0.36230 0.37809 0.38529 Eigenvalues --- 0.40952 0.51582 0.51761 0.55154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.43222855D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72708 0.42101 -0.39163 0.19793 0.04562 Iteration 1 RMS(Cart)= 0.00304731 RMS(Int)= 0.00001522 Iteration 2 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 -0.00002 0.00007 -0.00019 -0.00011 2.05649 R2 2.06054 -0.00001 0.00002 -0.00006 -0.00004 2.06050 R3 2.05576 -0.00003 0.00003 -0.00010 -0.00007 2.05569 R4 2.86759 0.00001 -0.00020 0.00044 0.00025 2.86784 R5 2.06666 -0.00002 0.00009 -0.00021 -0.00012 2.06654 R6 2.89599 -0.00004 0.00004 -0.00019 -0.00015 2.89583 R7 2.68811 0.00018 -0.00001 0.00026 0.00025 2.68836 R8 2.07381 0.00003 -0.00003 0.00017 0.00014 2.07395 R9 2.80379 -0.00008 -0.00011 0.00009 -0.00002 2.80377 R10 2.72389 0.00005 -0.00002 0.00007 0.00006 2.72395 R11 2.04561 -0.00002 0.00002 -0.00008 -0.00006 2.04556 R12 2.79897 0.00000 -0.00007 0.00018 0.00011 2.79908 R13 2.06336 -0.00001 0.00002 -0.00003 -0.00001 2.06335 R14 2.05925 -0.00003 0.00004 -0.00013 -0.00010 2.05915 R15 2.07282 -0.00002 0.00004 -0.00012 -0.00008 2.07274 R16 2.69326 0.00009 -0.00006 0.00034 0.00027 2.69353 R17 1.82433 -0.00009 0.00015 -0.00041 -0.00027 1.82406 R18 2.69047 0.00008 -0.00002 0.00020 0.00017 2.69064 R19 1.83017 -0.00012 0.00010 -0.00032 -0.00022 1.82996 A1 1.89070 -0.00001 0.00005 -0.00008 -0.00003 1.89067 A2 1.90060 0.00001 0.00006 -0.00012 -0.00006 1.90054 A3 1.92553 0.00004 -0.00013 0.00043 0.00030 1.92583 A4 1.89611 0.00003 0.00000 0.00011 0.00010 1.89621 A5 1.92725 -0.00002 0.00002 -0.00011 -0.00009 1.92716 A6 1.92295 -0.00006 0.00000 -0.00023 -0.00023 1.92272 A7 1.92185 0.00002 -0.00008 -0.00003 -0.00012 1.92174 A8 1.94594 -0.00011 -0.00030 0.00034 0.00004 1.94598 A9 1.82846 -0.00005 0.00013 -0.00051 -0.00039 1.82807 A10 1.91769 0.00003 -0.00007 0.00047 0.00040 1.91809 A11 1.89280 -0.00003 0.00004 -0.00026 -0.00022 1.89258 A12 1.95480 0.00014 0.00030 -0.00006 0.00024 1.95504 A13 1.88829 -0.00003 0.00042 -0.00077 -0.00035 1.88795 A14 1.97495 0.00002 -0.00039 0.00085 0.00046 1.97542 A15 1.95659 0.00006 -0.00019 0.00042 0.00023 1.95682 A16 1.93121 0.00001 -0.00005 0.00020 0.00015 1.93136 A17 1.74770 0.00001 0.00022 -0.00056 -0.00033 1.74736 A18 1.95107 -0.00007 0.00008 -0.00034 -0.00026 1.95081 A19 2.07370 -0.00005 -0.00009 0.00019 0.00011 2.07381 A20 2.10061 0.00008 -0.00009 0.00044 0.00035 2.10095 A21 2.08078 -0.00002 0.00001 0.00005 0.00006 2.08084 A22 1.94555 0.00000 0.00003 -0.00008 -0.00004 1.94551 A23 1.94922 -0.00002 -0.00006 0.00004 -0.00002 1.94920 A24 1.93379 0.00000 -0.00001 0.00002 0.00002 1.93380 A25 1.89913 0.00000 0.00003 -0.00006 -0.00004 1.89910 A26 1.85910 0.00000 0.00005 -0.00013 -0.00008 1.85903 A27 1.87334 0.00001 -0.00005 0.00021 0.00016 1.87350 A28 1.91738 0.00041 0.00018 0.00015 0.00032 1.91770 A29 1.76314 0.00008 -0.00006 0.00024 0.00018 1.76332 A30 1.90317 -0.00003 -0.00019 0.00018 -0.00001 1.90317 A31 1.76850 0.00014 0.00030 -0.00049 -0.00019 1.76832 D1 -1.10366 -0.00001 0.00004 0.00013 0.00017 -1.10349 D2 1.02968 -0.00003 -0.00031 0.00093 0.00062 1.03030 D3 -3.13568 0.00005 -0.00003 0.00073 0.00070 -3.13498 D4 3.09001 -0.00002 0.00005 0.00002 0.00007 3.09008 D5 -1.05984 -0.00004 -0.00030 0.00082 0.00052 -1.05932 D6 1.05799 0.00004 -0.00003 0.00062 0.00059 1.05859 D7 0.99541 -0.00001 0.00004 0.00011 0.00015 0.99556 D8 3.12875 -0.00003 -0.00031 0.00091 0.00060 3.12935 D9 -1.03660 0.00005 -0.00004 0.00071 0.00067 -1.03593 D10 1.00094 0.00000 0.00037 -0.00180 -0.00143 0.99951 D11 -1.14540 -0.00001 0.00039 -0.00207 -0.00168 -1.14708 D12 2.91164 0.00003 0.00077 -0.00267 -0.00191 2.90973 D13 3.13668 -0.00003 0.00001 -0.00129 -0.00128 3.13540 D14 0.99034 -0.00003 0.00003 -0.00156 -0.00153 0.98881 D15 -1.23581 0.00000 0.00041 -0.00216 -0.00175 -1.23756 D16 -1.04167 0.00005 0.00021 -0.00134 -0.00112 -1.04280 D17 3.09518 0.00004 0.00023 -0.00161 -0.00137 3.09380 D18 0.86903 0.00008 0.00061 -0.00221 -0.00160 0.86743 D19 2.83890 -0.00003 -0.00021 -0.00299 -0.00320 2.83570 D20 0.78693 0.00000 -0.00020 -0.00256 -0.00276 0.78417 D21 -1.33230 -0.00011 -0.00033 -0.00293 -0.00327 -1.33556 D22 -0.29608 -0.00001 -0.00073 0.00308 0.00235 -0.29373 D23 3.09987 -0.00003 0.00000 0.00004 0.00004 3.09991 D24 -2.41848 0.00000 -0.00096 0.00333 0.00237 -2.41611 D25 0.97748 -0.00002 -0.00023 0.00029 0.00006 0.97754 D26 1.93295 0.00002 -0.00124 0.00408 0.00283 1.93578 D27 -0.95428 0.00000 -0.00052 0.00104 0.00052 -0.95376 D28 1.19358 0.00000 -0.00320 0.00245 -0.00075 1.19283 D29 -3.09096 0.00000 -0.00268 0.00144 -0.00124 -3.09220 D30 -1.04525 -0.00001 -0.00258 0.00123 -0.00135 -1.04660 D31 -0.66062 -0.00001 0.00027 -0.00127 -0.00100 -0.66162 D32 -2.78918 0.00000 0.00025 -0.00116 -0.00091 -2.79009 D33 1.40654 -0.00001 0.00035 -0.00146 -0.00111 1.40542 D34 2.73636 -0.00003 0.00101 -0.00434 -0.00333 2.73303 D35 0.60780 -0.00002 0.00099 -0.00423 -0.00324 0.60456 D36 -1.47967 -0.00002 0.00109 -0.00453 -0.00344 -1.48311 D37 1.69141 0.00020 0.00532 0.00801 0.01333 1.70475 D38 -1.52895 0.00005 0.00080 0.00134 0.00214 -1.52680 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.022820 0.001800 NO RMS Displacement 0.003051 0.001200 NO Predicted change in Energy=-2.057059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.061286 2.703265 0.713568 2 6 0 0.815826 2.287051 0.221913 3 1 0 0.820322 2.624731 -0.814839 4 1 0 1.708704 2.665456 0.714804 5 6 0 0.786249 0.771049 0.284831 6 1 0 0.834718 0.436927 1.324975 7 6 0 -0.469788 0.205555 -0.386633 8 1 0 -0.493446 0.562571 -1.424156 9 6 0 -1.723132 0.567384 0.320150 10 1 0 -1.662337 0.926667 1.339435 11 6 0 -3.036384 0.148211 -0.221743 12 1 0 -3.055307 0.204781 -1.311990 13 1 0 -3.848542 0.756268 0.175772 14 1 0 -3.250689 -0.895144 0.040091 15 8 0 1.976266 0.358029 -0.376319 16 8 0 2.273368 -0.994664 -0.039283 17 1 0 1.905989 -1.459786 -0.801125 18 8 0 -0.372909 -1.215199 -0.609907 19 8 0 -0.394661 -1.885411 0.646129 20 1 0 0.544988 -1.880979 0.880182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088248 0.000000 3 H 1.766190 1.090369 0.000000 4 H 1.770394 1.087825 1.769376 0.000000 5 C 2.153042 1.517595 2.155591 2.150483 0.000000 6 H 2.512555 2.154080 3.060310 2.470323 1.093566 7 C 2.759688 2.521063 2.774916 3.465560 1.532409 8 H 3.056010 2.719847 2.519872 3.721121 2.145162 9 C 2.734685 3.068096 3.462663 4.041677 2.517880 10 H 2.472120 3.039867 3.699718 3.844147 2.670577 11 C 4.031664 4.428429 4.621589 5.452476 3.906029 12 H 4.394254 4.655575 4.596065 5.732243 4.198577 13 H 4.292242 4.909354 5.125501 5.900724 4.636098 14 H 4.855349 5.166814 5.449179 6.142368 4.374124 15 O 3.292355 2.329298 2.581946 2.566390 1.422619 16 O 4.437575 3.600320 3.976538 3.779414 2.331162 17 H 4.847212 4.034087 4.226363 4.399385 2.722085 18 O 4.147657 3.790880 4.026272 4.598636 2.467668 19 O 4.601265 4.365166 4.894077 5.013906 2.929482 20 H 4.627162 4.228374 4.821860 4.695919 2.728718 6 7 8 9 10 6 H 0.000000 7 C 2.164457 0.000000 8 H 3.055737 1.097485 0.000000 9 C 2.751235 1.483690 2.134187 0.000000 10 H 2.544669 2.218443 3.022633 1.082461 0.000000 11 C 4.178651 2.572526 2.843242 1.481210 2.220647 12 H 4.705292 2.746123 2.589156 2.137767 3.080834 13 H 4.832761 3.469231 3.722091 2.138665 2.482467 14 H 4.485075 3.021099 3.445482 2.133272 2.744112 15 O 2.050307 2.450823 2.690590 3.770205 4.062830 16 O 2.445479 3.014312 3.463829 4.305949 4.591530 17 H 3.043920 2.930782 3.199279 4.305485 4.796886 18 O 2.816320 1.441450 1.959081 2.421923 3.170197 19 O 2.713939 2.333319 3.207562 2.808434 3.161559 20 H 2.377914 2.643523 3.515574 3.384153 3.600843 11 12 13 14 15 11 C 0.000000 12 H 1.091878 0.000000 13 H 1.089657 1.773921 0.000000 14 H 1.096847 1.753891 1.761533 0.000000 15 O 5.019419 5.120126 5.864451 5.391187 0.000000 16 O 5.434419 5.608317 6.371012 5.525523 1.425356 17 H 5.229569 5.257968 6.243385 5.255264 1.868115 18 O 3.017226 3.115208 4.072346 2.967583 2.836941 19 O 3.444926 3.909241 4.373671 3.082986 3.420485 20 H 4.261229 4.702992 5.172463 4.010584 2.939474 16 17 18 19 20 16 O 0.000000 17 H 0.965251 0.000000 18 O 2.716069 2.299949 0.000000 19 O 2.895099 2.751126 1.423827 0.000000 20 H 2.149015 2.203752 1.872475 0.968371 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.051951 2.711275 0.661520 2 6 0 0.912485 2.248696 0.182161 3 1 0 0.932241 2.561175 -0.862287 4 1 0 1.818997 2.602657 0.668279 5 6 0 0.822043 0.737020 0.280904 6 1 0 0.855348 0.426055 1.328797 7 6 0 -0.454539 0.206469 -0.380253 8 1 0 -0.462138 0.539372 -1.426003 9 6 0 -1.693541 0.634903 0.314478 10 1 0 -1.620084 1.015601 1.325120 11 6 0 -3.021641 0.255887 -0.220761 12 1 0 -3.036468 0.287227 -1.312088 13 1 0 -3.809426 0.905259 0.160110 14 1 0 -3.278043 -0.771527 0.065161 15 8 0 1.995641 0.261072 -0.367160 16 8 0 2.237706 -1.094036 0.002609 17 1 0 1.853241 -1.562059 -0.748957 18 8 0 -0.414333 -1.221932 -0.569546 19 8 0 -0.465028 -1.860676 0.701957 20 1 0 0.473653 -1.888311 0.938295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1696937 1.2924010 0.8977083 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9762397152 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9642282371 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000050 -0.000248 Ang= -0.03 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) = -497.838943766 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000026623 -0.000005645 0.000007670 2 6 -0.000024512 -0.000009056 0.000006237 3 1 -0.000002796 -0.000009343 -0.000002338 4 1 0.000002495 -0.000025257 0.000001283 5 6 -0.000049400 -0.000005502 0.000030994 6 1 0.000010806 0.000009447 0.000003623 7 6 -0.000032914 0.000027565 -0.000021716 8 1 -0.000011005 0.000006923 -0.000003580 9 6 0.000061942 -0.000021299 -0.000035807 10 1 0.000008801 0.000017596 -0.000006925 11 6 0.000016342 0.000016379 0.000017298 12 1 -0.000003535 0.000013662 -0.000007311 13 1 0.000019460 -0.000000828 0.000013887 14 1 0.000008877 -0.000001608 -0.000012265 15 8 0.000012009 -0.000051741 -0.000035067 16 8 0.000001908 0.000013376 0.000002375 17 1 -0.000063449 0.000010120 -0.000005297 18 8 0.000019095 0.000009562 0.000032633 19 8 0.000062950 0.000043328 -0.000021149 20 1 -0.000010452 -0.000037679 0.000035455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063449 RMS 0.000024257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140469 RMS 0.000041575 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 DE= -1.07D-06 DEPred=-2.06D-06 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 5.0454D-01 5.1647D-02 Trust test= 5.22D-01 RLast= 1.72D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00103 0.00388 0.00557 0.00808 0.00958 Eigenvalues --- 0.01621 0.01979 0.02339 0.04335 0.04361 Eigenvalues --- 0.05031 0.05148 0.05664 0.05675 0.07009 Eigenvalues --- 0.07136 0.07320 0.07914 0.08787 0.15551 Eigenvalues --- 0.15859 0.15991 0.15998 0.16004 0.16019 Eigenvalues --- 0.16168 0.16761 0.17645 0.18143 0.20078 Eigenvalues --- 0.21085 0.21800 0.23408 0.28091 0.30112 Eigenvalues --- 0.31849 0.33306 0.33413 0.33519 0.33946 Eigenvalues --- 0.34006 0.34123 0.34246 0.34327 0.34436 Eigenvalues --- 0.34926 0.35576 0.36196 0.38100 0.38541 Eigenvalues --- 0.41324 0.51140 0.52710 0.58099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.06849130D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63311 0.32331 0.06949 -0.15475 0.12884 Iteration 1 RMS(Cart)= 0.00235259 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 0.00003 0.00006 -0.00002 0.00004 2.05653 R2 2.06050 0.00000 0.00003 -0.00003 0.00000 2.06050 R3 2.05569 -0.00001 0.00004 -0.00006 -0.00002 2.05567 R4 2.86784 -0.00005 -0.00005 -0.00002 -0.00006 2.86777 R5 2.06654 0.00000 0.00008 -0.00009 -0.00001 2.06653 R6 2.89583 -0.00013 0.00013 -0.00044 -0.00030 2.89553 R7 2.68836 -0.00002 -0.00009 0.00016 0.00008 2.68844 R8 2.07395 0.00001 -0.00006 0.00006 0.00000 2.07395 R9 2.80377 -0.00011 0.00006 -0.00030 -0.00024 2.80352 R10 2.72395 -0.00002 0.00004 0.00004 0.00009 2.72403 R11 2.04556 0.00000 0.00005 -0.00004 0.00000 2.04556 R12 2.79908 -0.00004 0.00002 -0.00008 -0.00006 2.79902 R13 2.06335 0.00001 0.00001 0.00000 0.00001 2.06336 R14 2.05915 -0.00001 0.00006 -0.00008 -0.00002 2.05913 R15 2.07274 0.00000 0.00006 -0.00006 0.00000 2.07274 R16 2.69353 -0.00004 -0.00017 0.00018 0.00001 2.69354 R17 1.82406 0.00002 0.00011 -0.00012 -0.00001 1.82405 R18 2.69064 0.00001 -0.00011 0.00015 0.00004 2.69068 R19 1.82996 0.00000 0.00008 -0.00013 -0.00005 1.82991 A1 1.89067 0.00001 0.00001 0.00002 0.00003 1.89070 A2 1.90054 0.00002 0.00003 0.00007 0.00010 1.90064 A3 1.92583 -0.00002 -0.00015 0.00010 -0.00005 1.92578 A4 1.89621 0.00002 -0.00004 0.00014 0.00010 1.89631 A5 1.92716 0.00000 0.00004 -0.00005 -0.00001 1.92715 A6 1.92272 -0.00003 0.00012 -0.00027 -0.00016 1.92256 A7 1.92174 -0.00003 -0.00003 -0.00006 -0.00009 1.92165 A8 1.94598 0.00000 -0.00003 -0.00009 -0.00013 1.94585 A9 1.82807 0.00011 0.00020 0.00012 0.00032 1.82840 A10 1.91809 0.00004 -0.00015 0.00030 0.00015 1.91824 A11 1.89258 0.00001 0.00001 0.00005 0.00006 1.89264 A12 1.95504 -0.00012 0.00001 -0.00033 -0.00031 1.95473 A13 1.88795 0.00004 0.00021 -0.00006 0.00015 1.88810 A14 1.97542 -0.00002 -0.00018 0.00006 -0.00012 1.97530 A15 1.95682 -0.00009 -0.00013 -0.00019 -0.00031 1.95651 A16 1.93136 -0.00002 -0.00013 0.00014 0.00001 1.93136 A17 1.74736 0.00002 0.00012 0.00013 0.00025 1.74761 A18 1.95081 0.00007 0.00015 -0.00007 0.00007 1.95088 A19 2.07381 -0.00001 -0.00015 0.00003 -0.00012 2.07368 A20 2.10095 -0.00001 -0.00002 0.00018 0.00016 2.10111 A21 2.08084 0.00002 -0.00009 0.00010 0.00002 2.08086 A22 1.94551 0.00000 0.00004 -0.00002 0.00002 1.94553 A23 1.94920 -0.00002 0.00004 -0.00014 -0.00011 1.94909 A24 1.93380 0.00000 0.00000 0.00004 0.00004 1.93384 A25 1.89910 0.00001 0.00000 0.00001 0.00000 1.89910 A26 1.85903 0.00000 0.00005 -0.00001 0.00005 1.85907 A27 1.87350 0.00001 -0.00013 0.00014 0.00001 1.87350 A28 1.91770 -0.00014 -0.00009 0.00011 0.00002 1.91773 A29 1.76332 -0.00005 -0.00002 0.00001 0.00000 1.76332 A30 1.90317 -0.00002 0.00006 -0.00005 0.00001 1.90317 A31 1.76832 0.00009 0.00023 0.00030 0.00052 1.76884 D1 -1.10349 0.00001 -0.00007 0.00011 0.00004 -1.10345 D2 1.03030 0.00003 -0.00030 0.00039 0.00008 1.03038 D3 -3.13498 -0.00005 -0.00018 0.00001 -0.00016 -3.13515 D4 3.09008 0.00001 -0.00001 0.00006 0.00005 3.09012 D5 -1.05932 0.00003 -0.00024 0.00033 0.00009 -1.05923 D6 1.05859 -0.00004 -0.00012 -0.00004 -0.00016 1.05843 D7 0.99556 0.00001 -0.00006 0.00009 0.00003 0.99559 D8 3.12935 0.00003 -0.00029 0.00036 0.00007 3.12942 D9 -1.03593 -0.00005 -0.00016 -0.00001 -0.00017 -1.03611 D10 0.99951 0.00003 0.00135 0.00070 0.00205 1.00156 D11 -1.14708 0.00003 0.00149 0.00053 0.00202 -1.14506 D12 2.90973 0.00002 0.00155 0.00073 0.00228 2.91202 D13 3.13540 0.00001 0.00119 0.00077 0.00196 3.13736 D14 0.98881 0.00002 0.00133 0.00059 0.00192 0.99073 D15 -1.23756 0.00001 0.00139 0.00080 0.00218 -1.23537 D16 -1.04280 -0.00003 0.00111 0.00083 0.00194 -1.04086 D17 3.09380 -0.00002 0.00125 0.00065 0.00190 3.09570 D18 0.86743 -0.00003 0.00131 0.00086 0.00216 0.86960 D19 2.83570 0.00003 0.00091 -0.00051 0.00040 2.83610 D20 0.78417 0.00001 0.00083 -0.00052 0.00031 0.78448 D21 -1.33556 0.00003 0.00101 -0.00073 0.00028 -1.33528 D22 -0.29373 0.00003 -0.00261 0.00010 -0.00252 -0.29625 D23 3.09991 0.00002 -0.00147 -0.00130 -0.00277 3.09715 D24 -2.41611 0.00001 -0.00266 0.00003 -0.00263 -2.41874 D25 0.97754 0.00000 -0.00152 -0.00137 -0.00288 0.97465 D26 1.93578 -0.00005 -0.00281 -0.00017 -0.00298 1.93280 D27 -0.95376 -0.00006 -0.00167 -0.00156 -0.00323 -0.95699 D28 1.19283 -0.00004 -0.00083 -0.00047 -0.00130 1.19153 D29 -3.09220 -0.00002 -0.00057 -0.00055 -0.00111 -3.09332 D30 -1.04660 0.00000 -0.00060 -0.00034 -0.00094 -1.04754 D31 -0.66162 -0.00001 0.00080 -0.00104 -0.00025 -0.66187 D32 -2.79009 -0.00001 0.00075 -0.00093 -0.00019 -2.79028 D33 1.40542 -0.00001 0.00089 -0.00104 -0.00015 1.40527 D34 2.73303 -0.00002 0.00196 -0.00243 -0.00047 2.73255 D35 0.60456 -0.00001 0.00191 -0.00233 -0.00042 0.60414 D36 -1.48311 -0.00002 0.00205 -0.00243 -0.00038 -1.48349 D37 1.70475 -0.00009 -0.00356 -0.00078 -0.00433 1.70042 D38 -1.52680 -0.00003 -0.00110 0.00023 -0.00086 -1.52767 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006729 0.001800 NO RMS Displacement 0.002352 0.001200 NO Predicted change in Energy=-5.666732D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062928 2.701547 0.714856 2 6 0 0.814284 2.286548 0.222308 3 1 0 0.817602 2.624694 -0.814296 4 1 0 1.707169 2.665530 0.714717 5 6 0 0.786395 0.770521 0.284552 6 1 0 0.835997 0.436074 1.324532 7 6 0 -0.469421 0.204210 -0.386270 8 1 0 -0.493174 0.559933 -1.424235 9 6 0 -1.722636 0.566786 0.320091 10 1 0 -1.661869 0.924982 1.339761 11 6 0 -3.036162 0.150072 -0.222939 12 1 0 -3.054565 0.208188 -1.313120 13 1 0 -3.847617 0.758706 0.175094 14 1 0 -3.252001 -0.893341 0.037402 15 8 0 1.976156 0.358634 -0.377852 16 8 0 2.274378 -0.994095 -0.041939 17 1 0 1.903059 -1.459258 -0.801838 18 8 0 -0.372131 -1.216894 -0.607430 19 8 0 -0.392228 -1.885167 0.649689 20 1 0 0.547638 -1.880906 0.882772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088269 0.000000 3 H 1.766223 1.090367 0.000000 4 H 1.770464 1.087813 1.769428 0.000000 5 C 2.152992 1.517561 2.155550 2.150331 0.000000 6 H 2.512397 2.153978 3.060225 2.470079 1.093560 7 C 2.759422 2.520793 2.774595 3.465229 1.532248 8 H 3.057341 2.720616 2.520595 3.721581 2.145134 9 C 2.732705 3.066448 3.460438 4.040300 2.517540 10 H 2.470486 3.038733 3.698211 3.843255 2.670454 11 C 4.028598 4.425913 4.617895 5.450314 3.905695 12 H 4.390833 4.652431 4.591515 5.729290 4.197827 13 H 4.288338 4.906104 5.121043 5.897697 4.635321 14 H 4.853076 5.165322 5.446433 6.141472 4.374719 15 O 3.292585 2.329591 2.582200 2.566677 1.422660 16 O 4.437737 3.600600 3.976728 3.779829 2.331214 17 H 4.845386 4.033035 4.225759 4.399112 2.720128 18 O 4.147074 3.790798 4.026917 4.598345 2.467313 19 O 4.598982 4.363661 4.893443 5.012040 2.928337 20 H 4.625999 4.227882 4.822173 4.694980 2.728541 6 7 8 9 10 6 H 0.000000 7 C 2.164422 0.000000 8 H 3.055775 1.097486 0.000000 9 C 2.751834 1.483561 2.134079 0.000000 10 H 2.545309 2.218249 3.023042 1.082462 0.000000 11 C 4.179723 2.572502 2.842162 1.481176 2.220630 12 H 4.705913 2.746277 2.587816 2.137757 3.080774 13 H 4.833378 3.469122 3.721512 2.138552 2.482255 14 H 4.487291 3.021070 3.443764 2.133270 2.744258 15 O 2.050383 2.450462 2.689430 3.769816 4.062779 16 O 2.445725 3.013790 3.461949 4.306220 4.591949 17 H 3.041769 2.927197 3.194753 4.302237 4.793721 18 O 2.815023 1.441497 1.959320 2.421914 3.169007 19 O 2.711478 2.333381 3.207782 2.809037 3.159925 20 H 2.376279 2.644349 3.516144 3.385550 3.600523 11 12 13 14 15 11 C 0.000000 12 H 1.091883 0.000000 13 H 1.089645 1.773918 0.000000 14 H 1.096847 1.753926 1.761527 0.000000 15 O 5.019047 5.119132 5.863629 5.391985 0.000000 16 O 5.435413 5.608834 6.371675 5.527867 1.425359 17 H 5.226947 5.255457 6.240517 5.253497 1.868111 18 O 3.018856 3.118382 4.073616 2.968863 2.837155 19 O 3.448777 3.914434 4.376645 3.088190 3.420486 20 H 4.265102 4.707666 5.175581 4.015868 2.940302 16 17 18 19 20 16 O 0.000000 17 H 0.965246 0.000000 18 O 2.715406 2.296307 0.000000 19 O 2.895367 2.748941 1.423848 0.000000 20 H 2.150152 2.202922 1.872856 0.968346 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.046307 2.709466 0.664213 2 6 0 0.907682 2.249424 0.183876 3 1 0 0.926123 2.563015 -0.860261 4 1 0 1.813667 2.604824 0.669901 5 6 0 0.820808 0.737475 0.281103 6 1 0 0.855384 0.425606 1.328679 7 6 0 -0.454767 0.204870 -0.379976 8 1 0 -0.462691 0.537038 -1.425957 9 6 0 -1.694307 0.632093 0.314267 10 1 0 -1.621631 1.011253 1.325544 11 6 0 -3.021983 0.254140 -0.222679 12 1 0 -3.036020 0.287585 -1.313959 13 1 0 -3.809948 0.902873 0.158875 14 1 0 -3.278687 -0.773786 0.061126 15 8 0 1.994942 0.264473 -0.368234 16 8 0 2.239750 -1.090637 -0.000272 17 1 0 1.852103 -1.558574 -0.750249 18 8 0 -0.412325 -1.223692 -0.567920 19 8 0 -0.460779 -1.861299 0.704264 20 1 0 0.478094 -1.888083 0.939836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1692257 1.2924633 0.8978532 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9877328758 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9757215685 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000045 -0.000718 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.838944116 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000300 -0.000005779 0.000001581 2 6 0.000009630 -0.000010096 -0.000001619 3 1 0.000001021 0.000000070 -0.000000678 4 1 0.000006944 -0.000002358 -0.000002708 5 6 -0.000025389 0.000018311 -0.000000535 6 1 0.000002114 0.000003896 -0.000001207 7 6 -0.000019851 0.000031324 0.000031007 8 1 -0.000003924 -0.000011225 0.000007902 9 6 0.000011174 -0.000008074 -0.000014774 10 1 -0.000001536 0.000008115 -0.000006425 11 6 0.000010112 0.000009555 0.000023261 12 1 -0.000003948 0.000012086 -0.000006419 13 1 0.000005170 -0.000004805 0.000010614 14 1 0.000003690 -0.000004482 -0.000012993 15 8 0.000020358 -0.000036400 -0.000011134 16 8 -0.000004146 0.000043905 0.000024569 17 1 -0.000023174 -0.000012341 -0.000029261 18 8 0.000028198 -0.000050544 0.000026086 19 8 -0.000024995 0.000024635 -0.000026906 20 1 0.000008852 -0.000005794 -0.000010362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050544 RMS 0.000017234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049288 RMS 0.000012902 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 DE= -3.50D-07 DEPred=-5.67D-07 R= 6.17D-01 Trust test= 6.17D-01 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00128 0.00383 0.00497 0.00731 0.01016 Eigenvalues --- 0.01607 0.01928 0.02449 0.04352 0.04409 Eigenvalues --- 0.05024 0.05189 0.05664 0.05675 0.07030 Eigenvalues --- 0.07135 0.07318 0.07898 0.08787 0.15546 Eigenvalues --- 0.15877 0.15984 0.15997 0.16004 0.16030 Eigenvalues --- 0.16130 0.16777 0.17736 0.18027 0.20088 Eigenvalues --- 0.21413 0.22152 0.23557 0.28201 0.30237 Eigenvalues --- 0.32781 0.33321 0.33492 0.33539 0.33944 Eigenvalues --- 0.34025 0.34131 0.34251 0.34327 0.34610 Eigenvalues --- 0.34951 0.35769 0.37085 0.38087 0.39604 Eigenvalues --- 0.41354 0.51474 0.53422 0.57495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.41960086D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04710 -0.07766 0.03956 -0.01315 0.00416 Iteration 1 RMS(Cart)= 0.00085934 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R2 2.06050 0.00000 0.00000 -0.00001 -0.00001 2.06049 R3 2.05567 0.00000 0.00000 -0.00001 -0.00001 2.05566 R4 2.86777 -0.00001 0.00000 -0.00002 -0.00001 2.86776 R5 2.06653 0.00000 0.00000 -0.00003 -0.00003 2.06650 R6 2.89553 -0.00002 0.00000 -0.00011 -0.00011 2.89542 R7 2.68844 0.00000 0.00000 0.00007 0.00007 2.68851 R8 2.07395 -0.00001 0.00000 -0.00001 -0.00001 2.07394 R9 2.80352 -0.00003 0.00000 -0.00014 -0.00014 2.80338 R10 2.72403 0.00003 0.00001 0.00009 0.00010 2.72413 R11 2.04556 -0.00001 0.00000 -0.00003 -0.00003 2.04553 R12 2.79902 -0.00002 0.00000 -0.00005 -0.00004 2.79897 R13 2.06336 0.00001 0.00000 0.00003 0.00003 2.06339 R14 2.05913 -0.00001 0.00000 -0.00004 -0.00004 2.05909 R15 2.07274 0.00000 0.00000 -0.00001 -0.00001 2.07273 R16 2.69354 -0.00004 -0.00001 -0.00007 -0.00008 2.69346 R17 1.82405 0.00003 0.00000 0.00002 0.00002 1.82407 R18 2.69068 -0.00004 0.00000 -0.00008 -0.00008 2.69060 R19 1.82991 0.00001 0.00000 -0.00005 -0.00004 1.82986 A1 1.89070 0.00000 0.00000 0.00001 0.00001 1.89071 A2 1.90064 0.00001 0.00000 0.00003 0.00004 1.90068 A3 1.92578 -0.00001 -0.00001 -0.00001 -0.00002 1.92576 A4 1.89631 0.00000 0.00000 0.00004 0.00004 1.89635 A5 1.92715 0.00000 0.00000 -0.00001 0.00000 1.92714 A6 1.92256 0.00000 0.00000 -0.00006 -0.00006 1.92250 A7 1.92165 -0.00001 0.00000 -0.00005 -0.00005 1.92160 A8 1.94585 0.00002 0.00001 0.00008 0.00009 1.94594 A9 1.82840 0.00001 0.00003 0.00002 0.00005 1.82845 A10 1.91824 0.00000 0.00000 0.00011 0.00011 1.91834 A11 1.89264 0.00000 0.00000 -0.00006 -0.00006 1.89258 A12 1.95473 -0.00003 -0.00003 -0.00012 -0.00015 1.95458 A13 1.88810 0.00000 0.00001 -0.00004 -0.00004 1.88806 A14 1.97530 0.00001 0.00000 0.00016 0.00016 1.97545 A15 1.95651 -0.00001 -0.00002 -0.00005 -0.00007 1.95644 A16 1.93136 0.00000 -0.00001 0.00003 0.00002 1.93139 A17 1.74761 0.00000 0.00001 -0.00008 -0.00007 1.74754 A18 1.95088 0.00000 0.00001 -0.00005 -0.00004 1.95085 A19 2.07368 0.00000 -0.00001 0.00001 0.00000 2.07368 A20 2.10111 -0.00001 0.00001 0.00002 0.00003 2.10114 A21 2.08086 0.00001 -0.00001 0.00005 0.00004 2.08090 A22 1.94553 0.00000 0.00000 -0.00004 -0.00004 1.94549 A23 1.94909 0.00000 0.00000 -0.00003 -0.00003 1.94907 A24 1.93384 0.00001 0.00000 0.00004 0.00005 1.93389 A25 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A26 1.85907 0.00000 0.00000 -0.00006 -0.00005 1.85902 A27 1.87350 0.00000 -0.00001 0.00008 0.00007 1.87358 A28 1.91773 -0.00005 -0.00001 -0.00005 -0.00006 1.91766 A29 1.76332 -0.00001 0.00000 -0.00006 -0.00006 1.76326 A30 1.90317 0.00000 0.00001 -0.00007 -0.00006 1.90311 A31 1.76884 -0.00001 0.00003 0.00004 0.00007 1.76891 D1 -1.10345 0.00000 -0.00001 0.00014 0.00014 -1.10331 D2 1.03038 0.00001 -0.00001 0.00030 0.00030 1.03068 D3 -3.13515 -0.00001 -0.00002 0.00022 0.00020 -3.13494 D4 3.09012 0.00000 0.00000 0.00014 0.00013 3.09026 D5 -1.05923 0.00001 0.00000 0.00030 0.00030 -1.05893 D6 1.05843 -0.00001 -0.00001 0.00021 0.00020 1.05863 D7 0.99559 0.00000 -0.00001 0.00014 0.00013 0.99572 D8 3.12942 0.00001 -0.00001 0.00030 0.00029 3.12972 D9 -1.03611 -0.00001 -0.00002 0.00022 0.00020 -1.03591 D10 1.00156 0.00000 0.00017 -0.00002 0.00016 1.00172 D11 -1.14506 0.00000 0.00018 -0.00013 0.00005 -1.14502 D12 2.91202 0.00000 0.00018 -0.00016 0.00002 2.91203 D13 3.13736 0.00001 0.00017 0.00005 0.00023 3.13758 D14 0.99073 0.00000 0.00018 -0.00006 0.00012 0.99085 D15 -1.23537 0.00000 0.00018 -0.00009 0.00009 -1.23528 D16 -1.04086 0.00000 0.00015 -0.00002 0.00013 -1.04073 D17 3.09570 -0.00001 0.00016 -0.00014 0.00002 3.09572 D18 0.86960 -0.00001 0.00016 -0.00016 -0.00001 0.86959 D19 2.83610 0.00000 0.00011 -0.00019 -0.00008 2.83602 D20 0.78448 0.00000 0.00010 -0.00012 -0.00002 0.78446 D21 -1.33528 0.00001 0.00012 -0.00014 -0.00002 -1.33530 D22 -0.29625 0.00000 -0.00030 -0.00001 -0.00031 -0.29655 D23 3.09715 0.00000 -0.00025 -0.00036 -0.00061 3.09654 D24 -2.41874 -0.00001 -0.00030 -0.00009 -0.00039 -2.41913 D25 0.97465 -0.00001 -0.00025 -0.00044 -0.00069 0.97397 D26 1.93280 0.00000 -0.00031 0.00002 -0.00030 1.93250 D27 -0.95699 0.00000 -0.00026 -0.00033 -0.00060 -0.95759 D28 1.19153 0.00001 -0.00001 0.00039 0.00039 1.19192 D29 -3.09332 0.00000 0.00000 0.00028 0.00028 -3.09304 D30 -1.04754 0.00000 0.00000 0.00026 0.00026 -1.04728 D31 -0.66187 -0.00001 0.00004 -0.00193 -0.00189 -0.66376 D32 -2.79028 -0.00001 0.00004 -0.00189 -0.00185 -2.79212 D33 1.40527 -0.00002 0.00005 -0.00200 -0.00195 1.40332 D34 2.73255 -0.00001 0.00009 -0.00227 -0.00218 2.73037 D35 0.60414 -0.00001 0.00009 -0.00223 -0.00214 0.60201 D36 -1.48349 -0.00001 0.00010 -0.00234 -0.00224 -1.48574 D37 1.70042 -0.00001 -0.00073 0.00010 -0.00063 1.69979 D38 -1.52767 -0.00002 -0.00002 -0.00041 -0.00042 -1.52809 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004409 0.001800 NO RMS Displacement 0.000859 0.001200 YES Predicted change in Energy=-1.087879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062755 2.701634 0.714987 2 6 0 0.814261 2.286624 0.222107 3 1 0 0.817140 2.624665 -0.814526 4 1 0 1.707359 2.665606 0.714122 5 6 0 0.786428 0.770609 0.284507 6 1 0 0.836334 0.436318 1.324509 7 6 0 -0.469363 0.204090 -0.386050 8 1 0 -0.493168 0.559550 -1.424099 9 6 0 -1.722592 0.566548 0.320187 10 1 0 -1.661931 0.924646 1.339881 11 6 0 -3.036072 0.150195 -0.223170 12 1 0 -3.054890 0.210514 -1.313239 13 1 0 -3.847678 0.757598 0.176376 14 1 0 -3.251236 -0.893875 0.035069 15 8 0 1.976071 0.358608 -0.378122 16 8 0 2.274316 -0.994018 -0.041985 17 1 0 1.902275 -1.459335 -0.801451 18 8 0 -0.371869 -1.217091 -0.606967 19 8 0 -0.392247 -1.885070 0.650257 20 1 0 0.547566 -1.881053 0.883462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088265 0.000000 3 H 1.766225 1.090362 0.000000 4 H 1.770481 1.087809 1.769444 0.000000 5 C 2.152971 1.517554 2.155538 2.150278 0.000000 6 H 2.512276 2.153928 3.060180 2.470016 1.093546 7 C 2.759590 2.520812 2.774503 3.465192 1.532189 8 H 3.057690 2.720689 2.520553 3.721529 2.145052 9 C 2.733042 3.066579 3.460298 4.040519 2.517558 10 H 2.470939 3.039067 3.698288 3.843778 2.670582 11 C 4.028721 4.425796 4.617353 5.450316 3.905657 12 H 4.390017 4.651650 4.590148 5.728585 4.197884 13 H 4.288941 4.906495 5.121363 5.898144 4.635386 14 H 4.853491 5.165154 5.445513 6.141553 4.374409 15 O 3.292638 2.329661 2.582360 2.566601 1.422698 16 O 4.437651 3.600571 3.976814 3.779680 2.331161 17 H 4.845058 4.032822 4.225724 4.398874 2.719754 18 O 4.147230 3.790816 4.026899 4.598239 2.467251 19 O 4.598979 4.363714 4.893457 5.012093 2.928426 20 H 4.626218 4.228244 4.822585 4.695307 2.728939 6 7 8 9 10 6 H 0.000000 7 C 2.164437 0.000000 8 H 3.055750 1.097481 0.000000 9 C 2.752040 1.483486 2.134026 0.000000 10 H 2.545590 2.218166 3.023060 1.082447 0.000000 11 C 4.180037 2.572437 2.841859 1.481153 2.220623 12 H 4.706414 2.746757 2.587767 2.137723 3.080482 13 H 4.833363 3.469252 3.722027 2.138497 2.481761 14 H 4.487794 3.020213 3.442173 2.133278 2.745076 15 O 2.050363 2.450323 2.689161 3.769745 4.062879 16 O 2.445600 3.013573 3.461616 4.306020 4.591826 17 H 3.041288 2.926466 3.194015 4.301387 4.792935 18 O 2.814980 1.441550 1.959304 2.421866 3.168835 19 O 2.711618 2.333338 3.207695 2.808771 3.159459 20 H 2.376577 2.644546 3.516320 3.385505 3.600297 11 12 13 14 15 11 C 0.000000 12 H 1.091899 0.000000 13 H 1.089624 1.773913 0.000000 14 H 1.096842 1.753899 1.761554 0.000000 15 O 5.018866 5.119272 5.863677 5.391120 0.000000 16 O 5.435281 5.609584 6.371393 5.526997 1.425319 17 H 5.226113 5.255835 6.239623 5.251493 1.868039 18 O 3.019065 3.120174 4.073607 2.967732 2.836903 19 O 3.448911 3.916179 4.375872 3.087837 3.420611 20 H 4.265332 4.709335 5.174999 4.015618 2.940799 16 17 18 19 20 16 O 0.000000 17 H 0.965258 0.000000 18 O 2.715007 2.295263 0.000000 19 O 2.895468 2.748370 1.423805 0.000000 20 H 2.150570 2.202728 1.872854 0.968323 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.046488 2.709434 0.664788 2 6 0 0.907672 2.249457 0.184054 3 1 0 0.925699 2.563153 -0.860053 4 1 0 1.813864 2.604735 0.669772 5 6 0 0.820828 0.737504 0.281154 6 1 0 0.855684 0.425585 1.328691 7 6 0 -0.454724 0.204840 -0.379784 8 1 0 -0.462681 0.536940 -1.425782 9 6 0 -1.694292 0.631834 0.314390 10 1 0 -1.621743 1.010713 1.325764 11 6 0 -3.021901 0.254353 -0.222992 12 1 0 -3.036243 0.290220 -1.314207 13 1 0 -3.810066 0.901838 0.160204 14 1 0 -3.277975 -0.774352 0.058531 15 8 0 1.994846 0.264490 -0.368467 16 8 0 2.239651 -1.090585 -0.000528 17 1 0 1.851285 -1.558493 -0.750166 18 8 0 -0.412101 -1.223767 -0.567746 19 8 0 -0.460865 -1.861302 0.704415 20 1 0 0.477940 -1.888384 0.940132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1691545 1.2925296 0.8978935 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9953712974 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9833600942 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000001 0.000002 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.838944287 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002030 -0.000002957 0.000003246 2 6 0.000006083 -0.000020824 -0.000007084 3 1 0.000002797 0.000004564 -0.000002832 4 1 0.000006826 0.000003280 -0.000002241 5 6 0.000009715 0.000019242 -0.000002813 6 1 -0.000004851 -0.000003614 0.000005647 7 6 -0.000012986 0.000006843 -0.000008615 8 1 -0.000005405 -0.000004478 0.000005255 9 6 -0.000001688 0.000012495 0.000005679 10 1 0.000000504 0.000008948 0.000002515 11 6 0.000005640 0.000007905 0.000015364 12 1 -0.000006007 0.000010657 -0.000007275 13 1 -0.000000797 -0.000003204 0.000008211 14 1 0.000003966 -0.000006360 -0.000009194 15 8 0.000004150 -0.000008012 0.000003627 16 8 0.000003347 0.000022029 0.000012906 17 1 -0.000008273 -0.000016131 -0.000020067 18 8 0.000012097 -0.000032885 0.000017076 19 8 -0.000040024 0.000000976 -0.000013256 20 1 0.000026937 0.000001526 -0.000006150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040024 RMS 0.000011643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029681 RMS 0.000007975 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 DE= -1.71D-07 DEPred=-1.09D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 5.32D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00118 0.00178 0.00393 0.00686 0.00994 Eigenvalues --- 0.01634 0.02033 0.02409 0.04388 0.04426 Eigenvalues --- 0.05041 0.05248 0.05665 0.05675 0.07087 Eigenvalues --- 0.07133 0.07308 0.07981 0.08829 0.15539 Eigenvalues --- 0.15894 0.15988 0.16003 0.16021 0.16037 Eigenvalues --- 0.16158 0.16813 0.17909 0.19071 0.20185 Eigenvalues --- 0.21743 0.22220 0.23702 0.28264 0.30280 Eigenvalues --- 0.33297 0.33310 0.33500 0.33627 0.33877 Eigenvalues --- 0.34048 0.34168 0.34269 0.34327 0.34558 Eigenvalues --- 0.34940 0.36001 0.37868 0.38196 0.40435 Eigenvalues --- 0.42395 0.52370 0.53211 0.62992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.92762522D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.59188 -1.48361 -0.02026 -0.08641 -0.00160 Iteration 1 RMS(Cart)= 0.00232325 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000662 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 2.05652 0.00000 -0.00002 0.00002 0.00001 2.05653 R2 2.06049 0.00000 -0.00002 0.00002 0.00000 2.06048 R3 2.05566 0.00001 -0.00002 0.00002 0.00000 2.05566 R4 2.86776 -0.00001 0.00000 -0.00004 -0.00004 2.86772 R5 2.06650 0.00001 -0.00005 0.00003 -0.00002 2.06648 R6 2.89542 0.00001 -0.00022 0.00005 -0.00018 2.89524 R7 2.68851 0.00000 0.00015 0.00000 0.00015 2.68865 R8 2.07394 -0.00001 0.00000 0.00000 0.00000 2.07393 R9 2.80338 0.00000 -0.00025 0.00005 -0.00020 2.80318 R10 2.72413 0.00003 0.00017 0.00012 0.00029 2.72442 R11 2.04553 0.00000 -0.00005 0.00002 -0.00003 2.04550 R12 2.79897 0.00000 -0.00007 0.00001 -0.00005 2.79892 R13 2.06339 0.00001 0.00005 0.00006 0.00011 2.06350 R14 2.05909 0.00000 -0.00008 -0.00002 -0.00009 2.05900 R15 2.07273 0.00000 -0.00002 0.00002 -0.00001 2.07273 R16 2.69346 -0.00001 -0.00010 0.00001 -0.00008 2.69338 R17 1.82407 0.00002 0.00001 0.00004 0.00005 1.82412 R18 2.69060 -0.00002 -0.00011 -0.00001 -0.00011 2.69049 R19 1.82986 0.00003 -0.00010 0.00008 -0.00002 1.82985 A1 1.89071 0.00000 0.00002 -0.00001 0.00001 1.89073 A2 1.90068 0.00000 0.00006 -0.00001 0.00005 1.90073 A3 1.92576 -0.00001 -0.00001 -0.00007 -0.00008 1.92569 A4 1.89635 -0.00001 0.00008 -0.00004 0.00004 1.89639 A5 1.92714 0.00001 -0.00002 0.00008 0.00007 1.92721 A6 1.92250 0.00001 -0.00014 0.00005 -0.00009 1.92241 A7 1.92160 0.00000 -0.00010 0.00003 -0.00007 1.92153 A8 1.94594 0.00000 0.00013 -0.00005 0.00008 1.94602 A9 1.82845 -0.00001 0.00008 0.00002 0.00010 1.82855 A10 1.91834 0.00000 0.00022 -0.00009 0.00013 1.91847 A11 1.89258 0.00000 -0.00011 0.00004 -0.00007 1.89251 A12 1.95458 0.00001 -0.00024 0.00006 -0.00018 1.95440 A13 1.88806 0.00000 -0.00007 0.00004 -0.00003 1.88803 A14 1.97545 -0.00001 0.00028 -0.00012 0.00016 1.97562 A15 1.95644 0.00001 -0.00012 -0.00002 -0.00014 1.95630 A16 1.93139 0.00000 0.00005 0.00000 0.00005 1.93143 A17 1.74754 0.00000 -0.00012 0.00007 -0.00005 1.74750 A18 1.95085 0.00000 -0.00007 0.00005 -0.00002 1.95083 A19 2.07368 0.00000 -0.00001 0.00002 0.00001 2.07369 A20 2.10114 -0.00001 0.00009 -0.00012 -0.00003 2.10111 A21 2.08090 0.00001 0.00007 0.00008 0.00016 2.08106 A22 1.94549 0.00000 -0.00006 -0.00001 -0.00007 1.94542 A23 1.94907 0.00000 -0.00005 0.00006 0.00000 1.94907 A24 1.93389 0.00000 0.00008 -0.00001 0.00006 1.93395 A25 1.89910 0.00000 0.00000 -0.00004 -0.00004 1.89906 A26 1.85902 0.00000 -0.00009 -0.00009 -0.00018 1.85884 A27 1.87358 0.00000 0.00013 0.00008 0.00022 1.87379 A28 1.91766 0.00000 -0.00007 0.00002 -0.00005 1.91761 A29 1.76326 0.00001 -0.00008 0.00011 0.00003 1.76328 A30 1.90311 0.00001 -0.00010 0.00012 0.00002 1.90313 A31 1.76891 -0.00002 0.00015 -0.00015 0.00000 1.76891 D1 -1.10331 0.00000 0.00024 0.00009 0.00033 -1.10299 D2 1.03068 0.00000 0.00054 -0.00004 0.00050 1.03118 D3 -3.13494 0.00000 0.00037 0.00002 0.00038 -3.13456 D4 3.09026 0.00000 0.00022 0.00009 0.00032 3.09057 D5 -1.05893 0.00000 0.00053 -0.00004 0.00049 -1.05845 D6 1.05863 0.00000 0.00035 0.00002 0.00037 1.05900 D7 0.99572 0.00000 0.00022 0.00006 0.00028 0.99601 D8 3.12972 0.00000 0.00053 -0.00007 0.00045 3.13017 D9 -1.03591 0.00000 0.00035 -0.00001 0.00034 -1.03557 D10 1.00172 0.00000 0.00035 0.00009 0.00044 1.00215 D11 -1.14502 0.00000 0.00015 0.00014 0.00029 -1.14473 D12 2.91203 0.00000 0.00011 0.00019 0.00029 2.91233 D13 3.13758 0.00000 0.00047 0.00003 0.00049 3.13808 D14 0.99085 0.00000 0.00027 0.00008 0.00034 0.99119 D15 -1.23528 0.00000 0.00023 0.00012 0.00035 -1.23493 D16 -1.04073 0.00000 0.00032 0.00005 0.00037 -1.04036 D17 3.09572 0.00000 0.00012 0.00010 0.00022 3.09594 D18 0.86959 0.00000 0.00008 0.00015 0.00023 0.86982 D19 2.83602 0.00000 -0.00036 0.00003 -0.00033 2.83570 D20 0.78446 0.00000 -0.00024 -0.00003 -0.00027 0.78419 D21 -1.33530 0.00000 -0.00028 0.00002 -0.00026 -1.33557 D22 -0.29655 -0.00001 -0.00053 -0.00011 -0.00064 -0.29720 D23 3.09654 0.00000 -0.00124 -0.00003 -0.00127 3.09527 D24 -2.41913 0.00000 -0.00067 -0.00008 -0.00076 -2.41989 D25 0.97397 0.00000 -0.00139 0.00000 -0.00138 0.97258 D26 1.93250 0.00000 -0.00052 -0.00020 -0.00072 1.93178 D27 -0.95759 0.00000 -0.00123 -0.00011 -0.00134 -0.95893 D28 1.19192 0.00000 0.00041 -0.00020 0.00021 1.19213 D29 -3.09304 0.00000 0.00022 -0.00012 0.00010 -3.09293 D30 -1.04728 0.00000 0.00019 -0.00006 0.00012 -1.04716 D31 -0.66376 -0.00001 -0.00313 -0.00263 -0.00576 -0.66952 D32 -2.79212 -0.00001 -0.00304 -0.00262 -0.00567 -2.79779 D33 1.40332 -0.00001 -0.00323 -0.00276 -0.00599 1.39733 D34 2.73037 -0.00001 -0.00383 -0.00254 -0.00637 2.72400 D35 0.60201 -0.00001 -0.00375 -0.00253 -0.00628 0.59573 D36 -1.48574 -0.00001 -0.00393 -0.00266 -0.00660 -1.49233 D37 1.69979 0.00000 -0.00031 -0.00006 -0.00038 1.69941 D38 -1.52809 -0.00001 -0.00057 0.00015 -0.00042 -1.52851 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012763 0.001800 NO RMS Displacement 0.002323 0.001200 NO Predicted change in Energy=-1.928531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062679 2.701571 0.714971 2 6 0 0.814041 2.286593 0.221527 3 1 0 0.816122 2.624421 -0.815176 4 1 0 1.707473 2.665711 0.712826 5 6 0 0.786409 0.770613 0.284358 6 1 0 0.836795 0.436690 1.324442 7 6 0 -0.469370 0.203675 -0.385654 8 1 0 -0.493247 0.558448 -1.423934 9 6 0 -1.722555 0.566292 0.320355 10 1 0 -1.661998 0.924375 1.340045 11 6 0 -3.036013 0.150803 -0.223638 12 1 0 -3.056282 0.217268 -1.313380 13 1 0 -3.848076 0.754604 0.180286 14 1 0 -3.249046 -0.895128 0.028751 15 8 0 1.975885 0.358401 -0.378602 16 8 0 2.274455 -0.993930 -0.041754 17 1 0 1.901828 -1.459838 -0.800601 18 8 0 -0.371623 -1.217776 -0.605728 19 8 0 -0.392002 -1.884993 0.651833 20 1 0 0.547830 -1.881040 0.884927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088270 0.000000 3 H 1.766237 1.090360 0.000000 4 H 1.770517 1.087807 1.769464 0.000000 5 C 2.152900 1.517534 2.155566 2.150196 0.000000 6 H 2.512010 2.153853 3.060157 2.469958 1.093534 7 C 2.759757 2.520786 2.774345 3.465101 1.532095 8 H 3.058313 2.720851 2.520570 3.721487 2.144946 9 C 2.733190 3.066517 3.459799 4.040630 2.517527 10 H 2.471227 3.039324 3.698136 3.844345 2.670733 11 C 4.028414 4.425234 4.616021 5.449990 3.905526 12 H 4.387212 4.649457 4.586731 5.726582 4.198242 13 H 4.290198 4.907548 5.122684 5.899157 4.635681 14 H 4.853872 5.164222 5.442888 6.141223 4.373205 15 O 3.292733 2.329798 2.582730 2.566503 1.422775 16 O 4.437516 3.600549 3.977107 3.779395 2.331146 17 H 4.844953 4.032837 4.226126 4.398680 2.719597 18 O 4.147405 3.790878 4.027044 4.598119 2.467181 19 O 4.598806 4.363695 4.893516 5.012028 2.928470 20 H 4.626222 4.228491 4.823019 4.695459 2.729261 6 7 8 9 10 6 H 0.000000 7 C 2.164438 0.000000 8 H 3.055717 1.097479 0.000000 9 C 2.752319 1.483379 2.133965 0.000000 10 H 2.545987 2.218064 3.023154 1.082432 0.000000 11 C 4.180541 2.572295 2.841223 1.481125 2.220683 12 H 4.707685 2.748268 2.588006 2.137694 3.079722 13 H 4.833030 3.469793 3.723825 2.138438 2.480483 14 H 4.488502 3.017565 3.437675 2.133297 2.747509 15 O 2.050369 2.450155 2.688745 3.769644 4.063037 16 O 2.445410 3.013486 3.461282 4.305985 4.591833 17 H 3.040875 2.926096 3.193495 4.300918 4.792463 18 O 2.814797 1.441703 1.959394 2.421888 3.168582 19 O 2.711560 2.333431 3.207720 2.808745 3.158968 20 H 2.376666 2.644827 3.516502 3.385679 3.600115 11 12 13 14 15 11 C 0.000000 12 H 1.091955 0.000000 13 H 1.089576 1.773895 0.000000 14 H 1.096839 1.753823 1.761652 0.000000 15 O 5.018589 5.120198 5.864115 5.388615 0.000000 16 O 5.435492 5.612556 6.371189 5.524834 1.425275 17 H 5.225833 5.259134 6.239174 5.247688 1.868036 18 O 3.019599 3.125302 4.073551 2.964157 2.836673 19 O 3.449886 3.921728 4.374274 3.087193 3.420746 20 H 4.266291 4.714348 5.173696 4.015137 2.941249 16 17 18 19 20 16 O 0.000000 17 H 0.965282 0.000000 18 O 2.714757 2.294592 0.000000 19 O 2.895696 2.748087 1.423746 0.000000 20 H 2.151031 2.202664 1.872796 0.968315 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.045709 2.709101 0.666009 2 6 0 0.906742 2.249670 0.184473 3 1 0 0.923878 2.563742 -0.859535 4 1 0 1.813163 2.605071 0.669670 5 6 0 0.820554 0.737677 0.281200 6 1 0 0.855989 0.425562 1.328647 7 6 0 -0.454835 0.204571 -0.379478 8 1 0 -0.462981 0.536536 -1.425515 9 6 0 -1.694488 0.630974 0.314679 10 1 0 -1.622168 1.009327 1.326251 11 6 0 -3.021921 0.254226 -0.223571 12 1 0 -3.037477 0.296871 -1.314582 13 1 0 -3.810888 0.897787 0.164417 14 1 0 -3.275618 -0.776780 0.051603 15 8 0 1.994548 0.265150 -0.368989 16 8 0 2.240093 -1.089747 -0.001061 17 1 0 1.851267 -1.557928 -0.750321 18 8 0 -0.411538 -1.224183 -0.567349 19 8 0 -0.460093 -1.861640 0.704793 20 1 0 0.478735 -1.888630 0.940394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1689041 1.2925649 0.8979165 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9957311498 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9837199784 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 -0.000019 -0.000155 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.838944490 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002643 0.000002396 0.000001813 2 6 0.000004778 -0.000024592 -0.000008763 3 1 0.000004673 0.000005019 -0.000003513 4 1 0.000004606 0.000011327 -0.000002009 5 6 0.000063152 0.000010165 -0.000014109 6 1 -0.000011469 -0.000010498 0.000009760 7 6 0.000005339 -0.000062691 -0.000049520 8 1 -0.000007764 -0.000005718 0.000005953 9 6 -0.000026663 0.000037557 0.000036728 10 1 0.000003096 0.000001916 0.000008396 11 6 -0.000003524 0.000003775 0.000001612 12 1 -0.000006168 0.000007018 -0.000003175 13 1 -0.000006679 -0.000000752 0.000002215 14 1 0.000003855 -0.000005403 -0.000000934 15 8 -0.000023099 0.000026280 0.000024780 16 8 0.000006090 -0.000008742 -0.000000649 17 1 0.000004497 -0.000004210 -0.000004449 18 8 -0.000011703 0.000023526 -0.000012707 19 8 -0.000033201 -0.000009788 0.000006552 20 1 0.000027541 0.000003414 0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063152 RMS 0.000018598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054015 RMS 0.000013978 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 DE= -2.03D-07 DEPred=-1.93D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.53D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00093 0.00144 0.00393 0.00681 0.01013 Eigenvalues --- 0.01618 0.02032 0.02401 0.04402 0.04421 Eigenvalues --- 0.05038 0.05268 0.05666 0.05677 0.07126 Eigenvalues --- 0.07140 0.07306 0.08088 0.08914 0.15540 Eigenvalues --- 0.15886 0.15996 0.16002 0.16027 0.16030 Eigenvalues --- 0.16320 0.16869 0.17890 0.18710 0.20260 Eigenvalues --- 0.21904 0.22304 0.23705 0.28349 0.30317 Eigenvalues --- 0.33292 0.33406 0.33505 0.33828 0.33894 Eigenvalues --- 0.34081 0.34243 0.34297 0.34389 0.34803 Eigenvalues --- 0.35187 0.36506 0.37856 0.39036 0.41934 Eigenvalues --- 0.43155 0.51702 0.53736 0.58861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.79173663D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.84550 -1.71382 0.73798 0.10423 0.02611 Iteration 1 RMS(Cart)= 0.00169572 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 0.00000 0.00001 0.00000 0.00001 2.05654 R2 2.06048 0.00000 0.00001 0.00000 0.00001 2.06049 R3 2.05566 0.00001 0.00001 0.00001 0.00002 2.05567 R4 2.86772 0.00000 -0.00002 0.00000 -0.00002 2.86771 R5 2.06648 0.00001 0.00001 0.00002 0.00003 2.06651 R6 2.89524 0.00005 -0.00001 0.00011 0.00010 2.89534 R7 2.68865 -0.00002 0.00004 -0.00007 -0.00002 2.68863 R8 2.07393 -0.00001 0.00000 -0.00003 -0.00003 2.07391 R9 2.80318 0.00005 -0.00001 0.00010 0.00008 2.80326 R10 2.72442 -0.00002 0.00015 -0.00010 0.00004 2.72447 R11 2.04550 0.00001 0.00000 0.00000 0.00000 2.04550 R12 2.79892 0.00001 0.00000 0.00002 0.00002 2.79894 R13 2.06350 0.00001 0.00006 0.00002 0.00008 2.06358 R14 2.05900 0.00000 -0.00004 -0.00001 -0.00005 2.05895 R15 2.07273 0.00001 0.00000 0.00001 0.00001 2.07274 R16 2.69338 0.00001 -0.00001 0.00001 -0.00001 2.69337 R17 1.82412 0.00000 0.00003 -0.00001 0.00001 1.82413 R18 2.69049 0.00001 -0.00004 0.00005 0.00001 2.69050 R19 1.82985 0.00003 0.00004 0.00001 0.00005 1.82990 A1 1.89073 0.00000 0.00000 -0.00001 -0.00001 1.89071 A2 1.90073 -0.00001 0.00000 -0.00003 -0.00003 1.90070 A3 1.92569 0.00000 -0.00005 0.00003 -0.00002 1.92566 A4 1.89639 -0.00001 -0.00002 -0.00003 -0.00004 1.89634 A5 1.92721 0.00000 0.00006 -0.00002 0.00004 1.92725 A6 1.92241 0.00002 0.00001 0.00005 0.00006 1.92247 A7 1.92153 0.00002 0.00000 0.00002 0.00002 1.92155 A8 1.94602 -0.00001 0.00001 -0.00003 -0.00002 1.94600 A9 1.82855 -0.00002 0.00001 -0.00005 -0.00004 1.82851 A10 1.91847 -0.00001 -0.00002 -0.00007 -0.00008 1.91839 A11 1.89251 0.00000 -0.00001 0.00003 0.00002 1.89253 A12 1.95440 0.00004 0.00001 0.00010 0.00011 1.95451 A13 1.88803 0.00001 -0.00001 0.00009 0.00009 1.88812 A14 1.97562 -0.00003 0.00001 -0.00007 -0.00007 1.97555 A15 1.95630 0.00002 -0.00003 0.00003 0.00001 1.95631 A16 1.93143 0.00001 0.00002 0.00001 0.00002 1.93146 A17 1.74750 -0.00001 0.00000 -0.00004 -0.00004 1.74746 A18 1.95083 0.00000 0.00001 -0.00001 0.00000 1.95083 A19 2.07369 0.00001 0.00003 -0.00004 -0.00001 2.07368 A20 2.10111 -0.00002 -0.00008 -0.00006 -0.00014 2.10097 A21 2.08106 0.00001 0.00009 0.00003 0.00012 2.08118 A22 1.94542 0.00000 -0.00003 0.00000 -0.00003 1.94540 A23 1.94907 0.00001 0.00004 0.00005 0.00009 1.94916 A24 1.93395 -0.00001 0.00001 -0.00004 -0.00003 1.93392 A25 1.89906 -0.00001 -0.00003 -0.00003 -0.00006 1.89900 A26 1.85884 0.00000 -0.00011 -0.00002 -0.00013 1.85871 A27 1.87379 0.00000 0.00011 0.00004 0.00015 1.87394 A28 1.91761 0.00003 0.00000 0.00005 0.00005 1.91766 A29 1.76328 0.00001 0.00007 -0.00010 -0.00003 1.76325 A30 1.90313 0.00000 0.00007 -0.00010 -0.00004 1.90309 A31 1.76891 -0.00001 -0.00012 0.00019 0.00006 1.76897 D1 -1.10299 0.00000 0.00015 -0.00001 0.00014 -1.10285 D2 1.03118 -0.00001 0.00013 -0.00010 0.00003 1.03121 D3 -3.13456 0.00001 0.00015 -0.00002 0.00013 -3.13443 D4 3.09057 0.00000 0.00014 0.00000 0.00014 3.09071 D5 -1.05845 -0.00001 0.00013 -0.00009 0.00003 -1.05841 D6 1.05900 0.00001 0.00015 -0.00002 0.00013 1.05913 D7 0.99601 0.00000 0.00012 0.00001 0.00013 0.99614 D8 3.13017 -0.00001 0.00010 -0.00008 0.00002 3.13019 D9 -1.03557 0.00001 0.00012 0.00000 0.00012 -1.03545 D10 1.00215 -0.00001 0.00000 -0.00014 -0.00014 1.00201 D11 -1.14473 0.00000 -0.00002 -0.00017 -0.00019 -1.14492 D12 2.91233 0.00000 -0.00001 -0.00012 -0.00014 2.91219 D13 3.13808 -0.00001 0.00000 -0.00019 -0.00019 3.13789 D14 0.99119 0.00000 -0.00002 -0.00022 -0.00024 0.99096 D15 -1.23493 0.00000 -0.00002 -0.00017 -0.00019 -1.23512 D16 -1.04036 0.00000 -0.00002 -0.00013 -0.00015 -1.04051 D17 3.09594 0.00001 -0.00004 -0.00016 -0.00020 3.09574 D18 0.86982 0.00001 -0.00004 -0.00011 -0.00015 0.86967 D19 2.83570 0.00000 -0.00018 0.00018 0.00000 2.83569 D20 0.78419 0.00000 -0.00018 0.00017 -0.00001 0.78418 D21 -1.33557 -0.00001 -0.00016 0.00017 0.00001 -1.33556 D22 -0.29720 -0.00001 -0.00001 -0.00074 -0.00075 -0.29794 D23 3.09527 0.00000 -0.00019 -0.00044 -0.00063 3.09464 D24 -2.41989 0.00000 -0.00002 -0.00081 -0.00083 -2.42072 D25 0.97258 0.00000 -0.00020 -0.00052 -0.00071 0.97187 D26 1.93178 0.00000 -0.00003 -0.00076 -0.00079 1.93099 D27 -0.95893 0.00001 -0.00021 -0.00047 -0.00068 -0.95961 D28 1.19213 -0.00001 0.00003 -0.00010 -0.00007 1.19206 D29 -3.09293 0.00000 0.00002 -0.00001 0.00001 -3.09292 D30 -1.04716 0.00001 0.00004 -0.00002 0.00002 -1.04714 D31 -0.66952 -0.00001 -0.00317 -0.00113 -0.00430 -0.67382 D32 -2.79779 -0.00001 -0.00314 -0.00113 -0.00427 -2.80206 D33 1.39733 -0.00001 -0.00332 -0.00118 -0.00450 1.39283 D34 2.72400 0.00000 -0.00334 -0.00082 -0.00417 2.71983 D35 0.59573 0.00000 -0.00331 -0.00082 -0.00413 0.59160 D36 -1.49233 0.00000 -0.00349 -0.00087 -0.00436 -1.49670 D37 1.69941 0.00001 0.00044 -0.00007 0.00037 1.69978 D38 -1.52851 0.00000 0.00007 -0.00005 0.00002 -1.52849 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009262 0.001800 NO RMS Displacement 0.001696 0.001200 NO Predicted change in Energy=-6.662874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062659 2.701709 0.714230 2 6 0 0.814049 2.286544 0.220908 3 1 0 0.816106 2.624028 -0.815912 4 1 0 1.707489 2.665885 0.712037 5 6 0 0.786377 0.770597 0.284306 6 1 0 0.836642 0.437040 1.324527 7 6 0 -0.469467 0.203452 -0.385528 8 1 0 -0.493482 0.557914 -1.423895 9 6 0 -1.722603 0.566228 0.320576 10 1 0 -1.661968 0.923865 1.340420 11 6 0 -3.036082 0.151208 -0.223756 12 1 0 -3.057565 0.222169 -1.313234 13 1 0 -3.848577 0.752184 0.183428 14 1 0 -3.247315 -0.896115 0.024369 15 8 0 1.975913 0.358167 -0.378385 16 8 0 2.274526 -0.994034 -0.041066 17 1 0 1.902283 -1.460164 -0.799974 18 8 0 -0.371714 -1.218075 -0.605256 19 8 0 -0.391937 -1.884932 0.652505 20 1 0 0.547931 -1.880906 0.885554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088276 0.000000 3 H 1.766239 1.090366 0.000000 4 H 1.770512 1.087816 1.769447 0.000000 5 C 2.152880 1.517524 2.155591 2.150237 0.000000 6 H 2.511957 2.153869 3.060199 2.470075 1.093548 7 C 2.759755 2.520803 2.774368 3.465164 1.532147 8 H 3.058275 2.720878 2.520614 3.721562 2.145047 9 C 2.733250 3.066598 3.459941 4.040709 2.517551 10 H 2.471969 3.039878 3.698807 3.844833 2.670816 11 C 4.028165 4.425029 4.615716 5.449841 3.905503 12 H 4.384995 4.648077 4.584930 5.725313 4.198666 13 H 4.291337 4.908741 5.124622 5.900131 4.636088 14 H 4.854099 5.163586 5.441403 6.140913 4.372203 15 O 3.292685 2.329747 2.582772 2.566444 1.422763 16 O 4.437502 3.600530 3.977153 3.779378 2.331175 17 H 4.845100 4.032899 4.226187 4.398682 2.719780 18 O 4.147441 3.790902 4.027040 4.598205 2.467248 19 O 4.598860 4.363701 4.893500 5.012092 2.928451 20 H 4.626287 4.228500 4.823001 4.695529 2.729253 6 7 8 9 10 6 H 0.000000 7 C 2.164433 0.000000 8 H 3.055760 1.097464 0.000000 9 C 2.752152 1.483422 2.134008 0.000000 10 H 2.545644 2.218095 3.023362 1.082433 0.000000 11 C 4.180534 2.572238 2.840872 1.481136 2.220773 12 H 4.708375 2.749407 2.588337 2.137717 3.079276 13 H 4.832463 3.470332 3.725304 2.138494 2.479791 14 H 4.488476 3.015543 3.434423 2.133291 2.749116 15 O 2.050383 2.450280 2.689035 3.769729 4.063063 16 O 2.445471 3.013656 3.461594 4.306071 4.591604 17 H 3.041131 2.926530 3.193996 4.301360 4.792574 18 O 2.814888 1.441726 1.959371 2.421942 3.168330 19 O 2.711563 2.333424 3.207686 2.808743 3.158409 20 H 2.376747 2.644862 3.516524 3.385704 3.599624 11 12 13 14 15 11 C 0.000000 12 H 1.091997 0.000000 13 H 1.089550 1.773869 0.000000 14 H 1.096846 1.753780 1.761734 0.000000 15 O 5.018649 5.121361 5.864774 5.386793 0.000000 16 O 5.435762 5.615048 6.371190 5.523097 1.425272 17 H 5.226470 5.262487 6.239708 5.245574 1.868016 18 O 3.019823 3.128791 4.073392 2.961278 2.836788 19 O 3.450392 3.925504 4.372960 3.086340 3.420664 20 H 4.266756 4.717753 5.172565 4.014392 2.941109 16 17 18 19 20 16 O 0.000000 17 H 0.965290 0.000000 18 O 2.714976 2.295122 0.000000 19 O 2.895646 2.748376 1.423752 0.000000 20 H 2.150883 2.202793 1.872861 0.968339 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.045255 2.709050 0.666022 2 6 0 0.906329 2.249769 0.184402 3 1 0 0.923305 2.563856 -0.859609 4 1 0 1.812727 2.605401 0.669491 5 6 0 0.820405 0.737773 0.281183 6 1 0 0.855858 0.425681 1.328650 7 6 0 -0.454993 0.204443 -0.379417 8 1 0 -0.463417 0.536456 -1.425421 9 6 0 -1.694632 0.630525 0.315053 10 1 0 -1.622263 1.008099 1.326913 11 6 0 -3.022026 0.254161 -0.223595 12 1 0 -3.038698 0.301721 -1.314428 13 1 0 -3.811643 0.894701 0.167982 14 1 0 -3.273751 -0.778543 0.047014 15 8 0 1.994504 0.265485 -0.368963 16 8 0 2.240384 -1.089351 -0.001047 17 1 0 1.851979 -1.557590 -0.750499 18 8 0 -0.411424 -1.224307 -0.567433 19 8 0 -0.459606 -1.861850 0.704687 20 1 0 0.479279 -1.888666 0.940176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1688403 1.2925090 0.8978864 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9882772183 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9762659536 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 -0.000016 -0.000084 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.838944582 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003053 0.000001106 -0.000000218 2 6 0.000000143 -0.000008790 -0.000004645 3 1 0.000003269 -0.000000165 -0.000001769 4 1 0.000001404 0.000003878 -0.000001666 5 6 0.000046297 -0.000001570 -0.000011659 6 1 -0.000007526 -0.000006129 0.000002827 7 6 0.000012480 -0.000067130 -0.000037276 8 1 -0.000005874 0.000004443 0.000003610 9 6 -0.000018550 0.000030667 0.000025665 10 1 0.000004628 -0.000000245 0.000003879 11 6 -0.000004528 0.000000524 -0.000002177 12 1 -0.000002956 0.000004430 0.000002310 13 1 -0.000001263 0.000001124 0.000000807 14 1 0.000002486 0.000000848 0.000002392 15 8 -0.000022680 0.000029170 0.000017221 16 8 -0.000004428 -0.000015539 -0.000010770 17 1 0.000004395 -0.000003486 0.000005251 18 8 0.000001586 0.000034700 0.000006590 19 8 -0.000019172 -0.000015949 0.000011309 20 1 0.000007234 0.000008113 -0.000011680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067130 RMS 0.000015840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033056 RMS 0.000008967 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 17 DE= -9.24D-08 DEPred=-6.66D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00082 0.00138 0.00391 0.00662 0.00957 Eigenvalues --- 0.01637 0.02005 0.02390 0.04381 0.04456 Eigenvalues --- 0.05050 0.05269 0.05667 0.05676 0.07130 Eigenvalues --- 0.07218 0.07307 0.07986 0.08977 0.15536 Eigenvalues --- 0.15883 0.15991 0.16002 0.16025 0.16048 Eigenvalues --- 0.16249 0.16924 0.18027 0.18584 0.20141 Eigenvalues --- 0.21458 0.22336 0.23536 0.28380 0.30273 Eigenvalues --- 0.33227 0.33386 0.33527 0.33841 0.33905 Eigenvalues --- 0.34080 0.34243 0.34313 0.34377 0.34834 Eigenvalues --- 0.35338 0.36248 0.37824 0.39047 0.39267 Eigenvalues --- 0.42058 0.51292 0.54132 0.57346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.30140635D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43098 -0.33030 -0.50308 0.40803 -0.00564 Iteration 1 RMS(Cart)= 0.00078104 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05654 0.00000 0.00001 0.00000 0.00001 2.05655 R2 2.06049 0.00000 0.00001 0.00000 0.00001 2.06050 R3 2.05567 0.00000 0.00001 0.00000 0.00001 2.05568 R4 2.86771 0.00000 -0.00001 0.00000 -0.00001 2.86770 R5 2.06651 0.00000 0.00002 0.00000 0.00002 2.06653 R6 2.89534 0.00002 0.00007 0.00001 0.00008 2.89542 R7 2.68863 -0.00003 -0.00002 -0.00006 -0.00008 2.68855 R8 2.07391 0.00000 -0.00001 0.00000 -0.00001 2.07389 R9 2.80326 0.00003 0.00007 0.00004 0.00011 2.80337 R10 2.72447 -0.00003 0.00001 -0.00008 -0.00008 2.72439 R11 2.04550 0.00000 0.00001 -0.00001 0.00000 2.04550 R12 2.79894 0.00001 0.00002 0.00000 0.00002 2.79896 R13 2.06358 0.00000 0.00003 0.00000 0.00003 2.06361 R14 2.05895 0.00000 -0.00001 -0.00001 -0.00002 2.05893 R15 2.07274 0.00000 0.00001 0.00000 0.00001 2.07275 R16 2.69337 0.00001 0.00002 0.00001 0.00003 2.69341 R17 1.82413 -0.00001 0.00000 0.00000 0.00000 1.82413 R18 2.69050 0.00000 0.00003 -0.00002 0.00001 2.69051 R19 1.82990 0.00001 0.00004 -0.00002 0.00002 1.82991 A1 1.89071 0.00000 -0.00001 0.00000 0.00000 1.89071 A2 1.90070 0.00000 -0.00002 0.00000 -0.00002 1.90068 A3 1.92566 0.00000 -0.00001 0.00001 0.00000 1.92566 A4 1.89634 0.00000 -0.00003 0.00000 -0.00003 1.89632 A5 1.92725 0.00000 0.00003 -0.00003 -0.00001 1.92724 A6 1.92247 0.00001 0.00004 0.00002 0.00006 1.92253 A7 1.92155 0.00001 0.00002 0.00001 0.00003 1.92159 A8 1.94600 -0.00001 -0.00004 -0.00003 -0.00007 1.94593 A9 1.82851 -0.00001 -0.00003 0.00001 -0.00002 1.82849 A10 1.91839 -0.00001 -0.00006 -0.00004 -0.00010 1.91828 A11 1.89253 0.00000 0.00003 0.00003 0.00006 1.89259 A12 1.95451 0.00002 0.00009 0.00002 0.00011 1.95462 A13 1.88812 0.00001 0.00005 -0.00001 0.00004 1.88816 A14 1.97555 -0.00002 -0.00008 -0.00007 -0.00014 1.97541 A15 1.95631 0.00001 0.00001 0.00005 0.00006 1.95637 A16 1.93146 0.00000 0.00001 -0.00006 -0.00005 1.93141 A17 1.74746 0.00000 0.00001 0.00004 0.00005 1.74750 A18 1.95083 0.00001 0.00001 0.00005 0.00006 1.95089 A19 2.07368 0.00000 0.00000 -0.00002 -0.00003 2.07365 A20 2.10097 -0.00001 -0.00007 -0.00004 -0.00011 2.10085 A21 2.08118 0.00001 0.00005 0.00003 0.00008 2.08126 A22 1.94540 0.00000 0.00000 -0.00001 -0.00001 1.94539 A23 1.94916 0.00001 0.00005 0.00001 0.00006 1.94922 A24 1.93392 -0.00001 -0.00002 -0.00002 -0.00004 1.93388 A25 1.89900 0.00000 -0.00003 -0.00001 -0.00004 1.89896 A26 1.85871 0.00000 -0.00005 0.00001 -0.00004 1.85867 A27 1.87394 0.00000 0.00006 0.00002 0.00007 1.87402 A28 1.91766 0.00001 0.00004 -0.00002 0.00002 1.91768 A29 1.76325 0.00001 0.00001 0.00004 0.00006 1.76331 A30 1.90309 0.00001 0.00001 0.00003 0.00004 1.90314 A31 1.76897 -0.00003 0.00000 -0.00014 -0.00014 1.76883 D1 -1.10285 0.00000 0.00004 -0.00010 -0.00006 -1.10291 D2 1.03121 -0.00001 -0.00006 -0.00016 -0.00022 1.03099 D3 -3.13443 0.00000 0.00001 -0.00015 -0.00013 -3.13457 D4 3.09071 0.00000 0.00004 -0.00009 -0.00005 3.09066 D5 -1.05841 -0.00001 -0.00005 -0.00015 -0.00021 -1.05862 D6 1.05913 0.00000 0.00001 -0.00014 -0.00013 1.05900 D7 0.99614 0.00000 0.00003 -0.00008 -0.00005 0.99609 D8 3.13019 -0.00001 -0.00006 -0.00014 -0.00021 3.12999 D9 -1.03545 0.00000 0.00001 -0.00013 -0.00012 -1.03557 D10 1.00201 -0.00001 -0.00007 -0.00013 -0.00019 1.00182 D11 -1.14492 0.00000 -0.00006 0.00000 -0.00006 -1.14498 D12 2.91219 0.00000 -0.00002 -0.00006 -0.00008 2.91211 D13 3.13789 -0.00001 -0.00011 -0.00016 -0.00027 3.13762 D14 0.99096 0.00000 -0.00010 -0.00004 -0.00014 0.99082 D15 -1.23512 0.00000 -0.00007 -0.00009 -0.00016 -1.23528 D16 -1.04051 0.00000 -0.00007 -0.00013 -0.00019 -1.04071 D17 3.09574 0.00001 -0.00006 0.00000 -0.00006 3.09568 D18 0.86967 0.00001 -0.00002 -0.00006 -0.00008 0.86959 D19 2.83569 0.00001 0.00000 0.00023 0.00023 2.83592 D20 0.78418 0.00000 -0.00002 0.00019 0.00017 0.78435 D21 -1.33556 0.00000 -0.00001 0.00020 0.00019 -1.33537 D22 -0.29794 -0.00001 -0.00028 -0.00025 -0.00052 -0.29847 D23 3.09464 0.00000 -0.00017 -0.00010 -0.00027 3.09437 D24 -2.42072 0.00000 -0.00029 -0.00015 -0.00044 -2.42116 D25 0.97187 0.00000 -0.00019 0.00000 -0.00019 0.97168 D26 1.93099 0.00000 -0.00031 -0.00020 -0.00051 1.93048 D27 -0.95961 0.00000 -0.00021 -0.00005 -0.00025 -0.95986 D28 1.19206 -0.00001 -0.00017 0.00007 -0.00010 1.19196 D29 -3.09292 0.00000 -0.00010 0.00010 0.00000 -3.09293 D30 -1.04714 0.00001 -0.00009 0.00008 -0.00001 -1.04715 D31 -0.67382 0.00000 -0.00168 -0.00032 -0.00199 -0.67582 D32 -2.80206 0.00000 -0.00167 -0.00031 -0.00198 -2.80404 D33 1.39283 0.00000 -0.00176 -0.00033 -0.00208 1.39075 D34 2.71983 0.00000 -0.00156 -0.00016 -0.00173 2.71811 D35 0.59160 0.00000 -0.00156 -0.00016 -0.00171 0.58988 D36 -1.49670 0.00000 -0.00164 -0.00017 -0.00181 -1.49851 D37 1.69978 0.00000 0.00035 -0.00012 0.00023 1.70001 D38 -1.52849 0.00000 0.00013 -0.00001 0.00012 -1.52837 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004292 0.001800 NO RMS Displacement 0.000781 0.001200 YES Predicted change in Energy=-2.555726D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062887 2.701717 0.713577 2 6 0 0.813977 2.286486 0.220577 3 1 0 0.816276 2.623727 -0.816326 4 1 0 1.707259 2.666049 0.711832 5 6 0 0.786374 0.770557 0.284316 6 1 0 0.836446 0.437202 1.324624 7 6 0 -0.469481 0.203286 -0.385488 8 1 0 -0.493587 0.557687 -1.423867 9 6 0 -1.722575 0.566266 0.320706 10 1 0 -1.661831 0.923584 1.340656 11 6 0 -3.036083 0.151470 -0.223752 12 1 0 -3.058135 0.224441 -1.313102 13 1 0 -3.848766 0.751175 0.184894 14 1 0 -3.246491 -0.896471 0.022481 15 8 0 1.975984 0.358076 -0.378114 16 8 0 2.274506 -0.994142 -0.040712 17 1 0 1.902598 -1.460307 -0.799763 18 8 0 -0.371774 -1.218226 -0.605067 19 8 0 -0.391887 -1.885004 0.652742 20 1 0 0.548028 -1.880812 0.885642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088280 0.000000 3 H 1.766242 1.090369 0.000000 4 H 1.770506 1.087820 1.769437 0.000000 5 C 2.152878 1.517519 2.155585 2.150276 0.000000 6 H 2.512012 2.153898 3.060223 2.470139 1.093560 7 C 2.759604 2.520774 2.774406 3.465185 1.532190 8 H 3.057946 2.720784 2.520590 3.721575 2.145112 9 C 2.732958 3.066476 3.460022 4.040523 2.517515 10 H 2.472166 3.040017 3.699199 3.844785 2.670763 11 C 4.027685 4.424781 4.615613 5.449562 3.905455 12 H 4.383587 4.647306 4.584150 5.724578 4.198838 13 H 4.291504 4.909137 5.125575 5.900324 4.636247 14 H 4.853854 5.163125 5.440723 6.140553 4.371674 15 O 3.292633 2.329691 2.582659 2.566503 1.422718 16 O 4.437536 3.600547 3.977058 3.779562 2.331168 17 H 4.845180 4.032946 4.226074 4.398851 2.719915 18 O 4.147310 3.790870 4.026996 4.598281 2.467299 19 O 4.598907 4.363737 4.893514 5.012184 2.928488 20 H 4.626272 4.228406 4.822813 4.695527 2.729132 6 7 8 9 10 6 H 0.000000 7 C 2.164404 0.000000 8 H 3.055766 1.097457 0.000000 9 C 2.751926 1.483478 2.134015 0.000000 10 H 2.545233 2.218130 3.023452 1.082434 0.000000 11 C 4.180382 2.572215 2.840700 1.481147 2.220834 12 H 4.708570 2.749917 2.588480 2.137732 3.079108 13 H 4.832057 3.470603 3.725960 2.138534 2.479556 14 H 4.488277 3.014579 3.432925 2.133274 2.749788 15 O 2.050396 2.450370 2.689280 3.769752 4.062963 16 O 2.445589 3.013664 3.461738 4.306060 4.591361 17 H 3.041421 2.926761 3.194293 4.301666 4.792649 18 O 2.814950 1.441686 1.959372 2.422010 3.168191 19 O 2.711617 2.333431 3.207707 2.808862 3.158188 20 H 2.376780 2.644724 3.516400 3.385703 3.599327 11 12 13 14 15 11 C 0.000000 12 H 1.092014 0.000000 13 H 1.089537 1.773849 0.000000 14 H 1.096850 1.753768 1.761775 0.000000 15 O 5.018698 5.121954 5.865085 5.385964 0.000000 16 O 5.435834 5.616136 6.371145 5.522222 1.425289 17 H 5.226872 5.264101 6.240064 5.244722 1.868071 18 O 3.019935 3.130357 4.073334 2.959956 2.836935 19 O 3.450687 3.927236 4.372452 3.085967 3.420655 20 H 4.266940 4.719214 5.172060 4.014019 2.940876 16 17 18 19 20 16 O 0.000000 17 H 0.965289 0.000000 18 O 2.715052 2.295491 0.000000 19 O 2.895542 2.748599 1.423756 0.000000 20 H 2.150591 2.202788 1.872770 0.968349 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.044676 2.708993 0.665685 2 6 0 0.905950 2.249841 0.184291 3 1 0 0.923080 2.563835 -0.859749 4 1 0 1.812165 2.605756 0.669524 5 6 0 0.820309 0.737842 0.281187 6 1 0 0.855656 0.425806 1.328687 7 6 0 -0.455053 0.204309 -0.379419 8 1 0 -0.463652 0.536421 -1.425383 9 6 0 -1.694678 0.630316 0.315243 10 1 0 -1.622232 1.007427 1.327272 11 6 0 -3.022058 0.254070 -0.223548 12 1 0 -3.039265 0.303825 -1.314292 13 1 0 -3.811991 0.893211 0.169642 14 1 0 -3.272825 -0.779399 0.045037 15 8 0 1.994523 0.265767 -0.368809 16 8 0 2.240513 -1.089102 -0.001023 17 1 0 1.852482 -1.557332 -0.750674 18 8 0 -0.411336 -1.224387 -0.567503 19 8 0 -0.459274 -1.862054 0.704567 20 1 0 0.479676 -1.888614 0.939867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1687768 1.2925201 0.8978745 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9861350329 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9741236429 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000005 -0.000060 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.838944595 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004670 -0.000000919 -0.000001566 2 6 0.000002785 0.000002487 -0.000001126 3 1 0.000001900 -0.000002230 -0.000000284 4 1 0.000000884 -0.000000584 -0.000001947 5 6 0.000012941 -0.000007079 -0.000004948 6 1 -0.000000041 -0.000001750 -0.000001245 7 6 0.000007396 -0.000037058 -0.000012237 8 1 -0.000002191 0.000002568 0.000000835 9 6 -0.000007785 0.000010067 0.000009221 10 1 0.000002649 -0.000000261 0.000001351 11 6 -0.000003255 0.000000212 0.000000203 12 1 -0.000000872 0.000002692 0.000004147 13 1 0.000000940 0.000002282 0.000001576 14 1 0.000000093 0.000004078 0.000002660 15 8 -0.000009103 0.000009633 0.000003065 16 8 -0.000003146 -0.000010484 -0.000005359 17 1 -0.000000292 0.000003285 0.000003289 18 8 -0.000005563 0.000028112 -0.000004635 19 8 0.000000527 -0.000004516 0.000007172 20 1 -0.000002538 -0.000000535 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037058 RMS 0.000007628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024104 RMS 0.000003843 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.22D-08 DEPred=-2.56D-08 R= 4.76D-01 Trust test= 4.76D-01 RLast= 4.81D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00083 0.00141 0.00381 0.00654 0.00911 Eigenvalues --- 0.01613 0.01980 0.02390 0.04374 0.04464 Eigenvalues --- 0.05051 0.05200 0.05663 0.05676 0.07126 Eigenvalues --- 0.07180 0.07306 0.07828 0.08893 0.15480 Eigenvalues --- 0.15894 0.15927 0.16004 0.16021 0.16042 Eigenvalues --- 0.16100 0.16908 0.17826 0.18918 0.19855 Eigenvalues --- 0.21188 0.22352 0.23368 0.28378 0.30083 Eigenvalues --- 0.30659 0.33342 0.33453 0.33567 0.33895 Eigenvalues --- 0.33984 0.34105 0.34249 0.34340 0.34643 Eigenvalues --- 0.34845 0.35472 0.37185 0.38220 0.40097 Eigenvalues --- 0.42433 0.51653 0.54151 0.57275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.50146818D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.32762 -0.26874 -0.30871 0.49000 -0.24016 Iteration 1 RMS(Cart)= 0.00012021 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05655 0.00000 0.00000 -0.00001 -0.00001 2.05654 R2 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.86770 0.00000 0.00000 0.00001 0.00001 2.86771 R5 2.06653 0.00000 0.00001 0.00000 0.00000 2.06653 R6 2.89542 0.00001 0.00005 -0.00001 0.00004 2.89546 R7 2.68855 -0.00001 -0.00005 -0.00001 -0.00005 2.68849 R8 2.07389 0.00000 -0.00001 0.00001 0.00000 2.07389 R9 2.80337 0.00001 0.00006 0.00000 0.00006 2.80343 R10 2.72439 -0.00002 -0.00007 -0.00003 -0.00010 2.72429 R11 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 R12 2.79896 0.00000 0.00001 0.00000 0.00001 2.79897 R13 2.06361 0.00000 0.00000 0.00000 -0.00001 2.06360 R14 2.05893 0.00000 0.00000 -0.00001 0.00000 2.05892 R15 2.07275 0.00000 0.00000 -0.00001 0.00000 2.07274 R16 2.69341 0.00000 0.00001 0.00000 0.00001 2.69342 R17 1.82413 -0.00001 -0.00001 -0.00001 -0.00001 1.82412 R18 2.69051 0.00001 0.00001 0.00002 0.00003 2.69054 R19 1.82991 0.00000 0.00000 0.00000 0.00000 1.82992 A1 1.89071 0.00000 0.00000 0.00000 0.00000 1.89071 A2 1.90068 0.00000 -0.00001 0.00001 -0.00001 1.90068 A3 1.92566 0.00000 0.00001 -0.00001 0.00000 1.92567 A4 1.89632 0.00000 -0.00001 0.00001 -0.00001 1.89631 A5 1.92724 0.00000 -0.00002 -0.00001 -0.00002 1.92722 A6 1.92253 0.00000 0.00003 0.00000 0.00003 1.92255 A7 1.92159 0.00000 0.00002 0.00000 0.00002 1.92160 A8 1.94593 0.00000 -0.00002 0.00000 -0.00002 1.94590 A9 1.82849 0.00000 -0.00002 -0.00001 -0.00003 1.82846 A10 1.91828 0.00000 -0.00005 0.00001 -0.00003 1.91825 A11 1.89259 0.00000 0.00002 0.00000 0.00002 1.89261 A12 1.95462 0.00000 0.00005 0.00000 0.00005 1.95467 A13 1.88816 0.00000 0.00002 -0.00002 0.00000 1.88816 A14 1.97541 -0.00001 -0.00005 -0.00001 -0.00006 1.97535 A15 1.95637 0.00000 0.00004 0.00001 0.00005 1.95641 A16 1.93141 0.00000 -0.00002 -0.00001 -0.00003 1.93137 A17 1.74750 0.00000 0.00001 0.00003 0.00004 1.74754 A18 1.95089 0.00000 0.00002 0.00001 0.00002 1.95092 A19 2.07365 0.00000 -0.00001 0.00000 -0.00001 2.07364 A20 2.10085 0.00000 -0.00003 0.00000 -0.00003 2.10082 A21 2.08126 0.00000 0.00000 0.00001 0.00001 2.08128 A22 1.94539 0.00000 0.00000 -0.00001 -0.00001 1.94538 A23 1.94922 0.00000 0.00002 0.00000 0.00001 1.94924 A24 1.93388 0.00000 -0.00002 0.00000 -0.00002 1.93386 A25 1.89896 0.00000 -0.00001 0.00000 0.00000 1.89896 A26 1.85867 0.00000 0.00001 0.00000 0.00001 1.85868 A27 1.87402 0.00000 0.00000 0.00001 0.00000 1.87402 A28 1.91768 0.00000 0.00001 -0.00001 -0.00001 1.91767 A29 1.76331 0.00000 -0.00001 -0.00002 -0.00002 1.76329 A30 1.90314 0.00000 -0.00001 0.00002 0.00001 1.90315 A31 1.76883 0.00000 -0.00003 0.00003 0.00000 1.76883 D1 -1.10291 0.00000 -0.00006 -0.00006 -0.00012 -1.10303 D2 1.03099 0.00000 -0.00012 -0.00005 -0.00017 1.03082 D3 -3.13457 0.00000 -0.00008 -0.00006 -0.00014 -3.13471 D4 3.09066 0.00000 -0.00005 -0.00006 -0.00011 3.09055 D5 -1.05862 0.00000 -0.00012 -0.00004 -0.00016 -1.05878 D6 1.05900 0.00000 -0.00008 -0.00005 -0.00013 1.05887 D7 0.99609 0.00000 -0.00005 -0.00006 -0.00011 0.99598 D8 3.12999 0.00000 -0.00011 -0.00005 -0.00016 3.12983 D9 -1.03557 0.00000 -0.00007 -0.00006 -0.00013 -1.03570 D10 1.00182 0.00000 -0.00014 -0.00003 -0.00018 1.00164 D11 -1.14498 0.00000 -0.00009 0.00000 -0.00009 -1.14508 D12 2.91211 0.00000 -0.00010 -0.00001 -0.00011 2.91200 D13 3.13762 0.00000 -0.00017 -0.00003 -0.00019 3.13742 D14 0.99082 0.00000 -0.00012 0.00001 -0.00011 0.99071 D15 -1.23528 0.00000 -0.00013 0.00000 -0.00013 -1.23540 D16 -1.04071 0.00000 -0.00013 -0.00002 -0.00015 -1.04086 D17 3.09568 0.00000 -0.00008 0.00002 -0.00007 3.09561 D18 0.86959 0.00000 -0.00010 0.00001 -0.00009 0.86950 D19 2.83592 0.00000 0.00014 -0.00001 0.00013 2.83605 D20 0.78435 0.00000 0.00012 0.00000 0.00011 0.78446 D21 -1.33537 0.00000 0.00012 -0.00002 0.00010 -1.33526 D22 -0.29847 0.00000 -0.00013 0.00004 -0.00009 -0.29856 D23 3.09437 0.00000 0.00005 0.00000 0.00005 3.09442 D24 -2.42116 0.00000 -0.00010 0.00008 -0.00002 -2.42118 D25 0.97168 0.00000 0.00008 0.00004 0.00012 0.97180 D26 1.93048 0.00000 -0.00011 0.00005 -0.00006 1.93042 D27 -0.95986 0.00000 0.00007 0.00001 0.00008 -0.95978 D28 1.19196 0.00000 0.00000 0.00000 0.00000 1.19196 D29 -3.09293 0.00000 0.00004 -0.00001 0.00004 -3.09289 D30 -1.04715 0.00000 0.00003 0.00000 0.00003 -1.04712 D31 -0.67582 0.00000 0.00008 -0.00008 0.00000 -0.67582 D32 -2.80404 0.00000 0.00007 -0.00007 0.00000 -2.80404 D33 1.39075 0.00000 0.00008 -0.00008 0.00000 1.39075 D34 2.71811 0.00000 0.00026 -0.00011 0.00015 2.71825 D35 0.58988 0.00000 0.00025 -0.00010 0.00015 0.59003 D36 -1.49851 0.00000 0.00026 -0.00011 0.00014 -1.49837 D37 1.70001 0.00000 0.00004 -0.00003 0.00001 1.70002 D38 -1.52837 0.00000 0.00004 0.00006 0.00010 -1.52827 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-3.420082D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5322 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4227 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0975 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4835 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4417 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0824 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4811 -DE/DX = 0.0 ! ! R13 R(11,12) 1.092 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0969 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4253 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9653 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4238 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3297 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9011 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3323 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6509 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4229 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1527 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0988 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.4935 -DE/DX = 0.0 ! ! A9 A(2,5,15) 104.765 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.9096 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.4375 -DE/DX = 0.0 ! ! A12 A(7,5,15) 111.9914 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.1838 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.1826 -DE/DX = 0.0 ! ! A15 A(5,7,18) 112.0915 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.6614 -DE/DX = 0.0 ! ! A17 A(8,7,18) 100.1246 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.7779 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.8114 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.3701 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.2477 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4624 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.6822 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.8032 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8024 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.4938 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.3732 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.875 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.0301 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.0418 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.3464 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.192 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.0715 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -179.5975 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.082 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.6545 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 60.6765 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.0716 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.3351 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -59.3339 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 57.3999 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -65.6028 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 166.8515 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 179.7722 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 56.7696 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -70.7761 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -59.628 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 177.3693 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 49.8237 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 162.4863 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 44.9398 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -76.511 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -17.1009 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 177.2944 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -138.7221 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 55.6731 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 110.6086 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -54.9962 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 68.2944 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -177.2116 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -59.9975 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) -38.7216 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -160.6597 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 79.6841 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) 155.736 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 33.7979 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -85.8584 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 97.4036 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -87.5694 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062887 2.701717 0.713577 2 6 0 0.813977 2.286486 0.220577 3 1 0 0.816276 2.623727 -0.816326 4 1 0 1.707259 2.666049 0.711832 5 6 0 0.786374 0.770557 0.284316 6 1 0 0.836446 0.437202 1.324624 7 6 0 -0.469481 0.203286 -0.385488 8 1 0 -0.493587 0.557687 -1.423867 9 6 0 -1.722575 0.566266 0.320706 10 1 0 -1.661831 0.923584 1.340656 11 6 0 -3.036083 0.151470 -0.223752 12 1 0 -3.058135 0.224441 -1.313102 13 1 0 -3.848766 0.751175 0.184894 14 1 0 -3.246491 -0.896471 0.022481 15 8 0 1.975984 0.358076 -0.378114 16 8 0 2.274506 -0.994142 -0.040712 17 1 0 1.902598 -1.460307 -0.799763 18 8 0 -0.371774 -1.218226 -0.605067 19 8 0 -0.391887 -1.885004 0.652742 20 1 0 0.548028 -1.880812 0.885642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088280 0.000000 3 H 1.766242 1.090369 0.000000 4 H 1.770506 1.087820 1.769437 0.000000 5 C 2.152878 1.517519 2.155585 2.150276 0.000000 6 H 2.512012 2.153898 3.060223 2.470139 1.093560 7 C 2.759604 2.520774 2.774406 3.465185 1.532190 8 H 3.057946 2.720784 2.520590 3.721575 2.145112 9 C 2.732958 3.066476 3.460022 4.040523 2.517515 10 H 2.472166 3.040017 3.699199 3.844785 2.670763 11 C 4.027685 4.424781 4.615613 5.449562 3.905455 12 H 4.383587 4.647306 4.584150 5.724578 4.198838 13 H 4.291504 4.909137 5.125575 5.900324 4.636247 14 H 4.853854 5.163125 5.440723 6.140553 4.371674 15 O 3.292633 2.329691 2.582659 2.566503 1.422718 16 O 4.437536 3.600547 3.977058 3.779562 2.331168 17 H 4.845180 4.032946 4.226074 4.398851 2.719915 18 O 4.147310 3.790870 4.026996 4.598281 2.467299 19 O 4.598907 4.363737 4.893514 5.012184 2.928488 20 H 4.626272 4.228406 4.822813 4.695527 2.729132 6 7 8 9 10 6 H 0.000000 7 C 2.164404 0.000000 8 H 3.055766 1.097457 0.000000 9 C 2.751926 1.483478 2.134015 0.000000 10 H 2.545233 2.218130 3.023452 1.082434 0.000000 11 C 4.180382 2.572215 2.840700 1.481147 2.220834 12 H 4.708570 2.749917 2.588480 2.137732 3.079108 13 H 4.832057 3.470603 3.725960 2.138534 2.479556 14 H 4.488277 3.014579 3.432925 2.133274 2.749788 15 O 2.050396 2.450370 2.689280 3.769752 4.062963 16 O 2.445589 3.013664 3.461738 4.306060 4.591361 17 H 3.041421 2.926761 3.194293 4.301666 4.792649 18 O 2.814950 1.441686 1.959372 2.422010 3.168191 19 O 2.711617 2.333431 3.207707 2.808862 3.158188 20 H 2.376780 2.644724 3.516400 3.385703 3.599327 11 12 13 14 15 11 C 0.000000 12 H 1.092014 0.000000 13 H 1.089537 1.773849 0.000000 14 H 1.096850 1.753768 1.761775 0.000000 15 O 5.018698 5.121954 5.865085 5.385964 0.000000 16 O 5.435834 5.616136 6.371145 5.522222 1.425289 17 H 5.226872 5.264101 6.240064 5.244722 1.868071 18 O 3.019935 3.130357 4.073334 2.959956 2.836935 19 O 3.450687 3.927236 4.372452 3.085967 3.420655 20 H 4.266940 4.719214 5.172060 4.014019 2.940876 16 17 18 19 20 16 O 0.000000 17 H 0.965289 0.000000 18 O 2.715052 2.295491 0.000000 19 O 2.895542 2.748599 1.423756 0.000000 20 H 2.150591 2.202788 1.872770 0.968349 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.044676 2.708993 0.665685 2 6 0 0.905950 2.249841 0.184291 3 1 0 0.923080 2.563835 -0.859749 4 1 0 1.812165 2.605756 0.669524 5 6 0 0.820309 0.737842 0.281187 6 1 0 0.855656 0.425806 1.328687 7 6 0 -0.455053 0.204309 -0.379419 8 1 0 -0.463652 0.536421 -1.425383 9 6 0 -1.694678 0.630316 0.315243 10 1 0 -1.622232 1.007427 1.327272 11 6 0 -3.022058 0.254070 -0.223548 12 1 0 -3.039265 0.303825 -1.314292 13 1 0 -3.811991 0.893211 0.169642 14 1 0 -3.272825 -0.779399 0.045037 15 8 0 1.994523 0.265767 -0.368809 16 8 0 2.240513 -1.089102 -0.001023 17 1 0 1.852482 -1.557332 -0.750674 18 8 0 -0.411336 -1.224387 -0.567503 19 8 0 -0.459274 -1.862054 0.704567 20 1 0 0.479676 -1.888614 0.939867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1687768 1.2925201 0.8978745 ********************************************************************** 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 -- -19.32201 -19.32004 -19.31969 -19.30820 -10.35362 Alpha occ. eigenvalues -- -10.35172 -10.30707 -10.29142 -10.28454 -1.25103 Alpha occ. eigenvalues -- -1.23416 -1.03829 -1.01260 -0.89998 -0.85901 Alpha occ. eigenvalues -- -0.79134 -0.71949 -0.68961 -0.64659 -0.61863 Alpha occ. eigenvalues -- -0.59948 -0.57878 -0.55376 -0.54367 -0.53561 Alpha occ. eigenvalues -- -0.50778 -0.49360 -0.49149 -0.48217 -0.46278 Alpha occ. eigenvalues -- -0.45304 -0.44325 -0.39991 -0.39465 -0.38382 Alpha occ. eigenvalues -- -0.35360 -0.29197 Alpha virt. eigenvalues -- 0.02883 0.03466 0.03793 0.03896 0.05266 Alpha virt. eigenvalues -- 0.05540 0.05814 0.06178 0.06281 0.07855 Alpha virt. eigenvalues -- 0.08071 0.09466 0.09806 0.10582 0.11136 Alpha virt. eigenvalues -- 0.11292 0.11607 0.11956 0.12353 0.12579 Alpha virt. eigenvalues -- 0.13236 0.13534 0.13592 0.14746 0.15112 Alpha virt. eigenvalues -- 0.15687 0.15842 0.16125 0.16672 0.17986 Alpha virt. eigenvalues -- 0.18772 0.19306 0.19592 0.20132 0.20452 Alpha virt. eigenvalues -- 0.20688 0.21571 0.22018 0.22521 0.22965 Alpha virt. eigenvalues -- 0.23341 0.23596 0.24455 0.25554 0.25687 Alpha virt. eigenvalues -- 0.25995 0.26647 0.26810 0.27300 0.27723 Alpha virt. eigenvalues -- 0.28293 0.28468 0.29799 0.29952 0.30487 Alpha virt. eigenvalues -- 0.30668 0.31487 0.31771 0.32517 0.32983 Alpha virt. eigenvalues -- 0.33572 0.33716 0.34578 0.35153 0.35438 Alpha virt. eigenvalues -- 0.35688 0.36436 0.36923 0.37688 0.38286 Alpha virt. eigenvalues -- 0.38355 0.38987 0.39939 0.40322 0.40489 Alpha virt. eigenvalues -- 0.41315 0.41411 0.41946 0.42455 0.42534 Alpha virt. eigenvalues -- 0.43104 0.43333 0.44270 0.44480 0.44804 Alpha virt. eigenvalues -- 0.45485 0.46086 0.46286 0.46574 0.47746 Alpha virt. eigenvalues -- 0.47976 0.48187 0.48686 0.49263 0.49853 Alpha virt. eigenvalues -- 0.50022 0.50638 0.50874 0.51226 0.51889 Alpha virt. eigenvalues -- 0.52830 0.53073 0.54366 0.54555 0.54795 Alpha virt. eigenvalues -- 0.55569 0.56517 0.56789 0.57038 0.57470 Alpha virt. eigenvalues -- 0.58021 0.59251 0.59628 0.60020 0.60992 Alpha virt. eigenvalues -- 0.61719 0.62011 0.64031 0.64468 0.65131 Alpha virt. eigenvalues -- 0.65550 0.66330 0.67128 0.67235 0.68160 Alpha virt. eigenvalues -- 0.68946 0.71197 0.71611 0.72832 0.72919 Alpha virt. eigenvalues -- 0.73726 0.74466 0.75257 0.75501 0.75631 Alpha virt. eigenvalues -- 0.76295 0.77514 0.78152 0.78595 0.78836 Alpha virt. eigenvalues -- 0.79775 0.80440 0.82158 0.82757 0.83073 Alpha virt. eigenvalues -- 0.84052 0.84994 0.85471 0.85954 0.86391 Alpha virt. eigenvalues -- 0.86458 0.87045 0.87909 0.88340 0.89138 Alpha virt. eigenvalues -- 0.90236 0.91115 0.91344 0.91438 0.92293 Alpha virt. eigenvalues -- 0.93231 0.93863 0.94274 0.94637 0.95847 Alpha virt. eigenvalues -- 0.96210 0.96689 0.97714 0.98570 0.99134 Alpha virt. eigenvalues -- 0.99688 0.99912 1.00212 1.01739 1.02153 Alpha virt. eigenvalues -- 1.02444 1.03563 1.03985 1.04612 1.05333 Alpha virt. eigenvalues -- 1.05983 1.06540 1.06768 1.07242 1.07984 Alpha virt. eigenvalues -- 1.08657 1.09559 1.09942 1.10855 1.11034 Alpha virt. eigenvalues -- 1.11833 1.12068 1.12592 1.13021 1.14133 Alpha virt. eigenvalues -- 1.14661 1.16463 1.16998 1.17201 1.17364 Alpha virt. eigenvalues -- 1.18153 1.19632 1.20063 1.20592 1.21283 Alpha virt. eigenvalues -- 1.22192 1.22866 1.24360 1.24813 1.25619 Alpha virt. eigenvalues -- 1.26906 1.27667 1.28018 1.29010 1.29816 Alpha virt. eigenvalues -- 1.30668 1.31264 1.31792 1.32550 1.33419 Alpha virt. eigenvalues -- 1.35489 1.36420 1.36453 1.37052 1.37935 Alpha virt. eigenvalues -- 1.38072 1.38932 1.39678 1.40361 1.41439 Alpha virt. eigenvalues -- 1.42498 1.42942 1.43812 1.44705 1.45220 Alpha virt. eigenvalues -- 1.45957 1.46098 1.47454 1.48429 1.49545 Alpha virt. eigenvalues -- 1.49780 1.50621 1.52365 1.52837 1.53688 Alpha virt. eigenvalues -- 1.54305 1.54553 1.55053 1.55692 1.56035 Alpha virt. eigenvalues -- 1.56880 1.57918 1.58751 1.59596 1.60316 Alpha virt. eigenvalues -- 1.61429 1.61793 1.62504 1.62649 1.63351 Alpha virt. eigenvalues -- 1.63813 1.65226 1.65798 1.66670 1.67280 Alpha virt. eigenvalues -- 1.68726 1.68846 1.70026 1.71104 1.71677 Alpha virt. eigenvalues -- 1.72062 1.73110 1.74301 1.74743 1.75639 Alpha virt. eigenvalues -- 1.76483 1.77336 1.78191 1.78866 1.79956 Alpha virt. eigenvalues -- 1.80329 1.82330 1.83194 1.83632 1.85474 Alpha virt. eigenvalues -- 1.86054 1.87142 1.88136 1.88188 1.89512 Alpha virt. eigenvalues -- 1.89736 1.91025 1.92238 1.93074 1.93635 Alpha virt. eigenvalues -- 1.94075 1.95646 1.98570 1.98929 2.00158 Alpha virt. eigenvalues -- 2.01029 2.02039 2.03307 2.03506 2.05184 Alpha virt. eigenvalues -- 2.06258 2.07014 2.07767 2.09387 2.09812 Alpha virt. eigenvalues -- 2.10541 2.11478 2.13109 2.13579 2.14734 Alpha virt. eigenvalues -- 2.16526 2.17332 2.18521 2.19355 2.21558 Alpha virt. eigenvalues -- 2.22216 2.22992 2.23954 2.24301 2.26416 Alpha virt. eigenvalues -- 2.26630 2.27204 2.27625 2.28802 2.30937 Alpha virt. eigenvalues -- 2.31557 2.33526 2.34237 2.35932 2.37336 Alpha virt. eigenvalues -- 2.37856 2.39306 2.40391 2.41803 2.42562 Alpha virt. eigenvalues -- 2.46770 2.48155 2.49222 2.51060 2.52446 Alpha virt. eigenvalues -- 2.54313 2.55437 2.56408 2.58197 2.60348 Alpha virt. eigenvalues -- 2.61552 2.63999 2.66819 2.67475 2.68055 Alpha virt. eigenvalues -- 2.70173 2.71796 2.73730 2.75183 2.75424 Alpha virt. eigenvalues -- 2.76220 2.78320 2.79797 2.81579 2.83446 Alpha virt. eigenvalues -- 2.85115 2.86510 2.90719 2.91874 2.93173 Alpha virt. eigenvalues -- 2.96245 2.96386 2.98079 3.00660 3.02995 Alpha virt. eigenvalues -- 3.04770 3.06331 3.07210 3.09451 3.10350 Alpha virt. eigenvalues -- 3.12628 3.15568 3.16737 3.17748 3.18253 Alpha virt. eigenvalues -- 3.19397 3.21850 3.22927 3.24176 3.24910 Alpha virt. eigenvalues -- 3.25297 3.26883 3.31326 3.31744 3.33691 Alpha virt. eigenvalues -- 3.35596 3.36894 3.38387 3.39437 3.41629 Alpha virt. eigenvalues -- 3.42146 3.43360 3.44148 3.45528 3.45944 Alpha virt. eigenvalues -- 3.46814 3.47836 3.48334 3.49739 3.51978 Alpha virt. eigenvalues -- 3.54012 3.55499 3.56968 3.58593 3.60359 Alpha virt. eigenvalues -- 3.60475 3.62245 3.63677 3.64203 3.66561 Alpha virt. eigenvalues -- 3.68027 3.68773 3.69825 3.71163 3.72154 Alpha virt. eigenvalues -- 3.74286 3.74887 3.76120 3.77720 3.79087 Alpha virt. eigenvalues -- 3.80175 3.82245 3.82351 3.83609 3.85863 Alpha virt. eigenvalues -- 3.86104 3.88515 3.89872 3.90794 3.92633 Alpha virt. eigenvalues -- 3.93676 3.96091 3.96684 3.98362 3.99595 Alpha virt. eigenvalues -- 3.99713 4.01621 4.02324 4.04264 4.06698 Alpha virt. eigenvalues -- 4.07581 4.09206 4.09779 4.11022 4.11957 Alpha virt. eigenvalues -- 4.14730 4.14797 4.15698 4.16910 4.18393 Alpha virt. eigenvalues -- 4.20016 4.20620 4.23404 4.25998 4.26176 Alpha virt. eigenvalues -- 4.27355 4.28299 4.28954 4.31329 4.33144 Alpha virt. eigenvalues -- 4.34653 4.35972 4.37044 4.38066 4.40237 Alpha virt. eigenvalues -- 4.42564 4.43424 4.44867 4.45999 4.47800 Alpha virt. eigenvalues -- 4.48322 4.50309 4.50572 4.52764 4.55205 Alpha virt. eigenvalues -- 4.56299 4.57181 4.59143 4.61107 4.61806 Alpha virt. eigenvalues -- 4.62935 4.64827 4.65971 4.66430 4.67805 Alpha virt. eigenvalues -- 4.68673 4.70176 4.71711 4.73356 4.75866 Alpha virt. eigenvalues -- 4.76555 4.78525 4.81846 4.83471 4.84352 Alpha virt. eigenvalues -- 4.86742 4.87761 4.90190 4.92323 4.94309 Alpha virt. eigenvalues -- 4.94477 4.96908 4.98610 4.99500 5.01419 Alpha virt. eigenvalues -- 5.03754 5.04646 5.05830 5.08423 5.09697 Alpha virt. eigenvalues -- 5.11994 5.12603 5.13332 5.15106 5.16660 Alpha virt. eigenvalues -- 5.17686 5.18779 5.20351 5.22519 5.23550 Alpha virt. eigenvalues -- 5.25041 5.26829 5.28040 5.28512 5.30599 Alpha virt. eigenvalues -- 5.31915 5.35741 5.37537 5.39057 5.42631 Alpha virt. eigenvalues -- 5.44327 5.47180 5.49047 5.51956 5.53358 Alpha virt. eigenvalues -- 5.59700 5.60690 5.62087 5.65239 5.68837 Alpha virt. eigenvalues -- 5.72205 5.76875 5.77753 5.83937 5.85912 Alpha virt. eigenvalues -- 5.87328 5.93151 5.95273 5.96343 5.98940 Alpha virt. eigenvalues -- 5.99801 6.01751 6.07158 6.09166 6.15678 Alpha virt. eigenvalues -- 6.18258 6.27288 6.31114 6.35651 6.37605 Alpha virt. eigenvalues -- 6.40528 6.45214 6.47963 6.48555 6.50410 Alpha virt. eigenvalues -- 6.51196 6.53910 6.54412 6.55948 6.57204 Alpha virt. eigenvalues -- 6.62117 6.62615 6.66672 6.68007 6.72272 Alpha virt. eigenvalues -- 6.75284 6.78446 6.82180 6.85008 6.90441 Alpha virt. eigenvalues -- 6.93160 6.94786 6.96590 6.98332 6.99216 Alpha virt. eigenvalues -- 7.01009 7.03690 7.04854 7.05333 7.07789 Alpha virt. eigenvalues -- 7.10527 7.12174 7.13602 7.16073 7.18961 Alpha virt. eigenvalues -- 7.30278 7.32064 7.35297 7.42311 7.45671 Alpha virt. eigenvalues -- 7.46726 7.62980 7.68297 7.72475 7.76669 Alpha virt. eigenvalues -- 7.81550 7.84423 8.22847 8.23500 8.37072 Alpha virt. eigenvalues -- 8.41906 15.10478 15.45759 15.55048 15.90100 Alpha virt. eigenvalues -- 16.37689 17.13534 17.74784 18.41107 19.46662 Beta occ. eigenvalues -- -19.32202 -19.31968 -19.31852 -19.30815 -10.35360 Beta occ. eigenvalues -- -10.35248 -10.29600 -10.29130 -10.28522 -1.25039 Beta occ. eigenvalues -- -1.23265 -1.03752 -1.01045 -0.88708 -0.85134 Beta occ. eigenvalues -- -0.78916 -0.71222 -0.68063 -0.64351 -0.61374 Beta occ. eigenvalues -- -0.59677 -0.57084 -0.55309 -0.53928 -0.53442 Beta occ. eigenvalues -- -0.49815 -0.48962 -0.48543 -0.47774 -0.46118 Beta occ. eigenvalues -- -0.45184 -0.43922 -0.39946 -0.39383 -0.38114 Beta occ. eigenvalues -- -0.35157 Beta virt. eigenvalues -- -0.00004 0.03082 0.03655 0.03942 0.04020 Beta virt. eigenvalues -- 0.05502 0.05691 0.05975 0.06346 0.06537 Beta virt. eigenvalues -- 0.08062 0.08225 0.09511 0.10018 0.10777 Beta virt. eigenvalues -- 0.11217 0.11421 0.11765 0.12015 0.12482 Beta virt. eigenvalues -- 0.12687 0.13459 0.13660 0.13830 0.14918 Beta virt. eigenvalues -- 0.15245 0.15756 0.16067 0.16326 0.16892 Beta virt. eigenvalues -- 0.18118 0.18944 0.19393 0.19687 0.20329 Beta virt. eigenvalues -- 0.20551 0.20789 0.21661 0.22288 0.22698 Beta virt. eigenvalues -- 0.23054 0.23711 0.23842 0.24613 0.25623 Beta virt. eigenvalues -- 0.25802 0.26094 0.26727 0.26921 0.27542 Beta virt. eigenvalues -- 0.27795 0.28493 0.28602 0.29915 0.30166 Beta virt. eigenvalues -- 0.30765 0.30856 0.31590 0.31939 0.32760 Beta virt. eigenvalues -- 0.33108 0.33702 0.33784 0.34740 0.35377 Beta virt. eigenvalues -- 0.35611 0.35922 0.36777 0.37072 0.37942 Beta virt. eigenvalues -- 0.38354 0.38435 0.39041 0.40141 0.40382 Beta virt. eigenvalues -- 0.40804 0.41305 0.41614 0.42047 0.42618 Beta virt. eigenvalues -- 0.42790 0.43415 0.43568 0.44447 0.44560 Beta virt. eigenvalues -- 0.44948 0.45655 0.46118 0.46373 0.46700 Beta virt. eigenvalues -- 0.47825 0.48165 0.48254 0.48789 0.49381 Beta virt. eigenvalues -- 0.49890 0.50114 0.50740 0.50966 0.51246 Beta virt. eigenvalues -- 0.52054 0.52874 0.53176 0.54509 0.54639 Beta virt. eigenvalues -- 0.54844 0.55687 0.56572 0.57069 0.57088 Beta virt. eigenvalues -- 0.57536 0.58187 0.59431 0.59798 0.60133 Beta virt. eigenvalues -- 0.61054 0.61812 0.62128 0.64076 0.64616 Beta virt. eigenvalues -- 0.65217 0.65650 0.66386 0.67124 0.67236 Beta virt. eigenvalues -- 0.68135 0.69031 0.71211 0.71586 0.72794 Beta virt. eigenvalues -- 0.73198 0.73713 0.74554 0.75260 0.75485 Beta virt. eigenvalues -- 0.75678 0.76353 0.77725 0.78408 0.78628 Beta virt. eigenvalues -- 0.78985 0.79842 0.80469 0.82182 0.82865 Beta virt. eigenvalues -- 0.83186 0.84047 0.85145 0.85661 0.86030 Beta virt. eigenvalues -- 0.86424 0.86442 0.87121 0.87943 0.88394 Beta virt. eigenvalues -- 0.89231 0.90354 0.91174 0.91391 0.91489 Beta virt. eigenvalues -- 0.92358 0.93403 0.93938 0.94347 0.94767 Beta virt. eigenvalues -- 0.95991 0.96354 0.96732 0.97755 0.98627 Beta virt. eigenvalues -- 0.99203 0.99797 0.99958 1.00295 1.01732 Beta virt. eigenvalues -- 1.02338 1.02469 1.03699 1.03980 1.04663 Beta virt. eigenvalues -- 1.05353 1.05987 1.06667 1.06804 1.07307 Beta virt. eigenvalues -- 1.07998 1.08668 1.09658 1.09962 1.10974 Beta virt. eigenvalues -- 1.11088 1.11913 1.12052 1.12568 1.13079 Beta virt. eigenvalues -- 1.14182 1.14665 1.16495 1.16990 1.17316 Beta virt. eigenvalues -- 1.17400 1.18329 1.19690 1.20124 1.20708 Beta virt. eigenvalues -- 1.21353 1.22249 1.22855 1.24401 1.24857 Beta virt. eigenvalues -- 1.25620 1.26947 1.27824 1.28008 1.29037 Beta virt. eigenvalues -- 1.29797 1.30652 1.31331 1.31783 1.32600 Beta virt. eigenvalues -- 1.33387 1.35511 1.36382 1.36700 1.37145 Beta virt. eigenvalues -- 1.38015 1.38090 1.39004 1.39804 1.40436 Beta virt. eigenvalues -- 1.41456 1.42513 1.43059 1.43977 1.44832 Beta virt. eigenvalues -- 1.45237 1.46075 1.46143 1.47588 1.48461 Beta virt. eigenvalues -- 1.49571 1.49911 1.50727 1.52521 1.53044 Beta virt. eigenvalues -- 1.53787 1.54400 1.54611 1.55117 1.55854 Beta virt. eigenvalues -- 1.56108 1.56963 1.57962 1.58837 1.59685 Beta virt. eigenvalues -- 1.60398 1.61506 1.61896 1.62600 1.62675 Beta virt. eigenvalues -- 1.63410 1.63857 1.65534 1.66018 1.66805 Beta virt. eigenvalues -- 1.67462 1.68925 1.69187 1.70102 1.71192 Beta virt. eigenvalues -- 1.71826 1.72358 1.73340 1.74375 1.75094 Beta virt. eigenvalues -- 1.75775 1.76622 1.77386 1.78225 1.79037 Beta virt. eigenvalues -- 1.80019 1.80466 1.82472 1.83310 1.83835 Beta virt. eigenvalues -- 1.85693 1.86311 1.87469 1.88182 1.88265 Beta virt. eigenvalues -- 1.89624 1.89930 1.91063 1.92356 1.93264 Beta virt. eigenvalues -- 1.93779 1.94139 1.95894 1.98692 1.99021 Beta virt. eigenvalues -- 2.00578 2.01334 2.02229 2.03465 2.03692 Beta virt. eigenvalues -- 2.05273 2.06416 2.07286 2.07918 2.09512 Beta virt. eigenvalues -- 2.09949 2.10797 2.11664 2.13267 2.13695 Beta virt. eigenvalues -- 2.14877 2.16585 2.17633 2.18803 2.19500 Beta virt. eigenvalues -- 2.21635 2.22285 2.23146 2.24279 2.24485 Beta virt. eigenvalues -- 2.26429 2.26812 2.27337 2.27704 2.29198 Beta virt. eigenvalues -- 2.31046 2.31802 2.33627 2.34366 2.36019 Beta virt. eigenvalues -- 2.37491 2.38041 2.39519 2.40510 2.41892 Beta virt. eigenvalues -- 2.42731 2.46906 2.48421 2.49508 2.51097 Beta virt. eigenvalues -- 2.52503 2.54389 2.55573 2.56523 2.58263 Beta virt. eigenvalues -- 2.60564 2.61769 2.64094 2.67055 2.67585 Beta virt. eigenvalues -- 2.68183 2.70333 2.71959 2.73868 2.75315 Beta virt. eigenvalues -- 2.75552 2.76345 2.78583 2.79884 2.81923 Beta virt. eigenvalues -- 2.83796 2.85420 2.86656 2.90913 2.92042 Beta virt. eigenvalues -- 2.93361 2.96409 2.96772 2.98200 3.00953 Beta virt. eigenvalues -- 3.03140 3.05277 3.06650 3.07505 3.09666 Beta virt. eigenvalues -- 3.10594 3.12914 3.16000 3.16999 3.18245 Beta virt. eigenvalues -- 3.18514 3.19784 3.22440 3.23237 3.24407 Beta virt. eigenvalues -- 3.25162 3.25624 3.28024 3.31607 3.31881 Beta virt. eigenvalues -- 3.34034 3.36176 3.37651 3.39038 3.39806 Beta virt. eigenvalues -- 3.41911 3.42627 3.43813 3.44647 3.45803 Beta virt. eigenvalues -- 3.46215 3.47126 3.48108 3.48714 3.49890 Beta virt. eigenvalues -- 3.52368 3.54614 3.56491 3.57858 3.58875 Beta virt. eigenvalues -- 3.60936 3.61258 3.62683 3.64022 3.64420 Beta virt. eigenvalues -- 3.67169 3.68502 3.69340 3.70199 3.71807 Beta virt. eigenvalues -- 3.72595 3.74699 3.75234 3.76481 3.78602 Beta virt. eigenvalues -- 3.80134 3.80630 3.82636 3.82844 3.84137 Beta virt. eigenvalues -- 3.86226 3.86746 3.89347 3.90599 3.91460 Beta virt. eigenvalues -- 3.93423 3.94029 3.96308 3.96915 3.98676 Beta virt. eigenvalues -- 3.99963 4.00419 4.02030 4.02530 4.04526 Beta virt. eigenvalues -- 4.07079 4.07831 4.09654 4.10010 4.11524 Beta virt. eigenvalues -- 4.12136 4.14939 4.15029 4.16208 4.17011 Beta virt. eigenvalues -- 4.18794 4.20406 4.20840 4.23817 4.26196 Beta virt. eigenvalues -- 4.26568 4.27952 4.28416 4.29111 4.31542 Beta virt. eigenvalues -- 4.33437 4.35170 4.36277 4.37156 4.38456 Beta virt. eigenvalues -- 4.40526 4.42860 4.43983 4.45049 4.46274 Beta virt. eigenvalues -- 4.48095 4.48789 4.50658 4.50963 4.53119 Beta virt. eigenvalues -- 4.55388 4.56561 4.57479 4.59398 4.61228 Beta virt. eigenvalues -- 4.62112 4.63284 4.65106 4.66165 4.66825 Beta virt. eigenvalues -- 4.67994 4.68931 4.70434 4.71983 4.73637 Beta virt. eigenvalues -- 4.75985 4.76704 4.78758 4.82144 4.83544 Beta virt. eigenvalues -- 4.84575 4.86956 4.88160 4.90389 4.92697 Beta virt. eigenvalues -- 4.94417 4.94713 4.97215 4.98902 4.99901 Beta virt. eigenvalues -- 5.01625 5.03873 5.04966 5.06074 5.08769 Beta virt. eigenvalues -- 5.09939 5.12193 5.13078 5.13777 5.15300 Beta virt. eigenvalues -- 5.16895 5.17864 5.19128 5.20654 5.22884 Beta virt. eigenvalues -- 5.23649 5.25183 5.26980 5.28244 5.28712 Beta virt. eigenvalues -- 5.30760 5.32246 5.35898 5.37775 5.39194 Beta virt. eigenvalues -- 5.42830 5.44508 5.47501 5.49409 5.52314 Beta virt. eigenvalues -- 5.53445 5.59789 5.60841 5.62248 5.65481 Beta virt. eigenvalues -- 5.68992 5.72318 5.77014 5.78200 5.84257 Beta virt. eigenvalues -- 5.86306 5.87386 5.93362 5.95311 5.96649 Beta virt. eigenvalues -- 5.99154 6.00073 6.01999 6.07304 6.09387 Beta virt. eigenvalues -- 6.15697 6.18382 6.27374 6.31130 6.35968 Beta virt. eigenvalues -- 6.37837 6.40595 6.45271 6.48014 6.48665 Beta virt. eigenvalues -- 6.50614 6.51219 6.54015 6.54462 6.56015 Beta virt. eigenvalues -- 6.57268 6.62146 6.62658 6.66745 6.68090 Beta virt. eigenvalues -- 6.72383 6.75337 6.78558 6.82253 6.85170 Beta virt. eigenvalues -- 6.90455 6.93180 6.94827 6.96658 6.98393 Beta virt. eigenvalues -- 6.99258 7.01131 7.03887 7.04899 7.05405 Beta virt. eigenvalues -- 7.07891 7.10571 7.12189 7.13693 7.16208 Beta virt. eigenvalues -- 7.18994 7.30339 7.32134 7.35314 7.42505 Beta virt. eigenvalues -- 7.45807 7.46944 7.63042 7.68366 7.72584 Beta virt. eigenvalues -- 7.76779 7.81581 7.84609 8.22895 8.23543 Beta virt. eigenvalues -- 8.37189 8.41915 15.10491 15.45793 15.55267 Beta virt. eigenvalues -- 15.90142 16.39245 17.13563 17.74794 18.41173 Beta virt. eigenvalues -- 19.46995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364150 0.349685 -0.011492 -0.024787 0.007707 0.004105 2 C 0.349685 6.365370 0.429988 0.495882 -0.386808 -0.162300 3 H -0.011492 0.429988 0.412012 0.002571 -0.020293 -0.002206 4 H -0.024787 0.495882 0.002571 0.424855 -0.100487 -0.045228 5 C 0.007707 -0.386808 -0.020293 -0.100487 5.815683 0.428450 6 H 0.004105 -0.162300 -0.002206 -0.045228 0.428450 0.701230 7 C -0.005302 0.101396 -0.056042 0.013984 -0.317445 -0.139122 8 H 0.020718 -0.068634 -0.027425 -0.009433 -0.099099 0.015111 9 C -0.016985 0.006743 0.002513 0.012347 0.131160 -0.075681 10 H 0.001536 -0.029735 -0.001331 -0.002202 -0.007221 -0.007883 11 C 0.001334 0.007201 0.001527 -0.001160 0.001667 0.011010 12 H -0.000369 0.001584 0.000364 -0.000022 0.003660 0.001585 13 H 0.000310 0.001015 0.000494 -0.000144 -0.001889 -0.000194 14 H -0.000644 -0.001086 0.000064 0.000056 0.005276 0.000771 15 O -0.009671 0.055348 0.013704 0.037687 -0.236336 -0.106126 16 O 0.002686 -0.015748 -0.006111 -0.006053 -0.071482 -0.018937 17 H 0.000354 0.000970 -0.000379 -0.001084 -0.002186 0.019367 18 O 0.000149 -0.006480 0.006823 -0.003464 -0.007291 0.027387 19 O 0.001330 0.001883 -0.000256 0.000849 0.006329 -0.019588 20 H 0.000270 -0.001732 -0.000663 0.000308 -0.005109 -0.009464 7 8 9 10 11 12 1 H -0.005302 0.020718 -0.016985 0.001536 0.001334 -0.000369 2 C 0.101396 -0.068634 0.006743 -0.029735 0.007201 0.001584 3 H -0.056042 -0.027425 0.002513 -0.001331 0.001527 0.000364 4 H 0.013984 -0.009433 0.012347 -0.002202 -0.001160 -0.000022 5 C -0.317445 -0.099099 0.131160 -0.007221 0.001667 0.003660 6 H -0.139122 0.015111 -0.075681 -0.007883 0.011010 0.001585 7 C 6.079219 0.289170 -0.294445 0.012318 -0.053442 -0.005651 8 H 0.289170 0.786271 -0.319234 0.035100 -0.020152 -0.020101 9 C -0.294445 -0.319234 7.155724 0.153884 -0.153395 0.002674 10 H 0.012318 0.035100 0.153884 0.619460 -0.159287 -0.012392 11 C -0.053442 -0.020152 -0.153395 -0.159287 6.183541 0.408125 12 H -0.005651 -0.020101 0.002674 -0.012392 0.408125 0.376824 13 H 0.000798 -0.000917 -0.029050 -0.010469 0.433848 -0.005579 14 H -0.026004 -0.005302 -0.000091 -0.004387 0.378823 0.010357 15 O 0.065785 0.050838 0.022340 0.004764 -0.005879 -0.000713 16 O 0.022985 -0.005787 -0.001582 -0.001241 0.003996 0.000394 17 H 0.012032 -0.002983 -0.006470 -0.001488 0.001307 0.000172 18 O -0.171682 0.024750 -0.000412 0.013562 -0.040038 -0.007681 19 O -0.134305 0.004312 0.026957 0.003850 0.012060 -0.003681 20 H 0.029102 0.009090 0.004677 0.000602 0.001742 -0.000789 13 14 15 16 17 18 1 H 0.000310 -0.000644 -0.009671 0.002686 0.000354 0.000149 2 C 0.001015 -0.001086 0.055348 -0.015748 0.000970 -0.006480 3 H 0.000494 0.000064 0.013704 -0.006111 -0.000379 0.006823 4 H -0.000144 0.000056 0.037687 -0.006053 -0.001084 -0.003464 5 C -0.001889 0.005276 -0.236336 -0.071482 -0.002186 -0.007291 6 H -0.000194 0.000771 -0.106126 -0.018937 0.019367 0.027387 7 C 0.000798 -0.026004 0.065785 0.022985 0.012032 -0.171682 8 H -0.000917 -0.005302 0.050838 -0.005787 -0.002983 0.024750 9 C -0.029050 -0.000091 0.022340 -0.001582 -0.006470 -0.000412 10 H -0.010469 -0.004387 0.004764 -0.001241 -0.001488 0.013562 11 C 0.433848 0.378823 -0.005879 0.003996 0.001307 -0.040038 12 H -0.005579 0.010357 -0.000713 0.000394 0.000172 -0.007681 13 H 0.358916 0.000394 -0.000411 0.000215 0.000067 0.000570 14 H 0.000394 0.339782 -0.000344 0.000271 0.000065 0.001867 15 O -0.000411 -0.000344 8.815110 -0.187370 0.017705 -0.001361 16 O 0.000215 0.000271 -0.187370 8.515614 0.182108 -0.017972 17 H 0.000067 0.000065 0.017705 0.182108 0.550305 0.006285 18 O 0.000570 0.001867 -0.001361 -0.017972 0.006285 8.874506 19 O 0.001144 0.002812 0.009334 -0.006410 0.002200 -0.249757 20 H -0.000096 0.000863 0.005564 -0.010203 -0.005685 0.030452 19 20 1 H 0.001330 0.000270 2 C 0.001883 -0.001732 3 H -0.000256 -0.000663 4 H 0.000849 0.000308 5 C 0.006329 -0.005109 6 H -0.019588 -0.009464 7 C -0.134305 0.029102 8 H 0.004312 0.009090 9 C 0.026957 0.004677 10 H 0.003850 0.000602 11 C 0.012060 0.001742 12 H -0.003681 -0.000789 13 H 0.001144 -0.000096 14 H 0.002812 0.000863 15 O 0.009334 0.005564 16 O -0.006410 -0.010203 17 H 0.002200 -0.005685 18 O -0.249757 0.030452 19 O 8.597719 0.150022 20 H 0.150022 0.554578 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000476 0.007153 -0.000746 -0.001320 -0.004410 -0.003152 2 C 0.007153 0.032570 0.003470 -0.006966 -0.024272 -0.003983 3 H -0.000746 0.003470 -0.001563 0.000289 -0.000699 -0.001256 4 H -0.001320 -0.006966 0.000289 0.005210 0.001592 0.002471 5 C -0.004410 -0.024272 -0.000699 0.001592 0.050749 0.010351 6 H -0.003152 -0.003983 -0.001256 0.002471 0.010351 -0.005986 7 C 0.005613 0.018935 0.001429 -0.004802 -0.032215 -0.003119 8 H 0.000724 0.008710 -0.001823 -0.000293 -0.021935 -0.002934 9 C -0.006745 -0.022083 -0.000141 0.006218 0.010362 0.007673 10 H -0.000694 -0.002706 -0.000515 0.000235 0.002934 -0.001050 11 C 0.001481 0.002128 -0.000216 -0.000578 -0.006442 -0.002488 12 H -0.000051 -0.000602 -0.000047 0.000001 0.000798 0.000064 13 H 0.000483 0.000666 0.000014 -0.000053 -0.001061 -0.000265 14 H -0.000383 -0.000377 -0.000017 0.000023 0.001062 0.000219 15 O -0.000310 -0.001514 -0.000341 0.000884 0.003104 0.000901 16 O 0.000384 0.001438 0.000169 -0.000340 -0.004057 -0.000978 17 H -0.000080 -0.000484 -0.000031 0.000030 0.001682 0.000498 18 O -0.000823 -0.003082 0.000154 0.000114 0.018819 0.001700 19 O 0.000184 0.000826 -0.000010 -0.000030 -0.005933 -0.001102 20 H 0.000110 0.000358 -0.000004 -0.000046 -0.000140 -0.000492 7 8 9 10 11 12 1 H 0.005613 0.000724 -0.006745 -0.000694 0.001481 -0.000051 2 C 0.018935 0.008710 -0.022083 -0.002706 0.002128 -0.000602 3 H 0.001429 -0.001823 -0.000141 -0.000515 -0.000216 -0.000047 4 H -0.004802 -0.000293 0.006218 0.000235 -0.000578 0.000001 5 C -0.032215 -0.021935 0.010362 0.002934 -0.006442 0.000798 6 H -0.003119 -0.002934 0.007673 -0.001050 -0.002488 0.000064 7 C -0.006656 0.039594 -0.099630 0.016277 0.048293 0.005399 8 H 0.039594 0.047078 -0.038674 0.002357 0.004639 -0.000206 9 C -0.099630 -0.038674 1.404205 -0.041801 -0.134038 -0.017314 10 H 0.016277 0.002357 -0.041801 -0.066040 0.007496 0.000533 11 C 0.048293 0.004639 -0.134038 0.007496 -0.021039 0.005306 12 H 0.005399 -0.000206 -0.017314 0.000533 0.005306 -0.000472 13 H 0.005016 -0.000001 -0.006755 -0.000908 0.010039 0.002707 14 H -0.004800 -0.000735 -0.001087 0.000365 0.011195 0.002047 15 O -0.004145 -0.002399 0.002378 -0.000289 -0.000380 -0.000040 16 O 0.003435 0.000996 -0.000179 -0.000186 0.000224 -0.000027 17 H -0.001871 -0.000266 -0.000028 0.000134 0.000067 0.000023 18 O -0.033424 -0.015337 -0.003607 -0.005917 0.000162 0.000810 19 O 0.006616 0.002563 -0.000257 0.002444 0.000317 -0.000200 20 H 0.000387 0.000425 0.001100 0.000058 -0.000266 -0.000041 13 14 15 16 17 18 1 H 0.000483 -0.000383 -0.000310 0.000384 -0.000080 -0.000823 2 C 0.000666 -0.000377 -0.001514 0.001438 -0.000484 -0.003082 3 H 0.000014 -0.000017 -0.000341 0.000169 -0.000031 0.000154 4 H -0.000053 0.000023 0.000884 -0.000340 0.000030 0.000114 5 C -0.001061 0.001062 0.003104 -0.004057 0.001682 0.018819 6 H -0.000265 0.000219 0.000901 -0.000978 0.000498 0.001700 7 C 0.005016 -0.004800 -0.004145 0.003435 -0.001871 -0.033424 8 H -0.000001 -0.000735 -0.002399 0.000996 -0.000266 -0.015337 9 C -0.006755 -0.001087 0.002378 -0.000179 -0.000028 -0.003607 10 H -0.000908 0.000365 -0.000289 -0.000186 0.000134 -0.005917 11 C 0.010039 0.011195 -0.000380 0.000224 0.000067 0.000162 12 H 0.002707 0.002047 -0.000040 -0.000027 0.000023 0.000810 13 H 0.010327 -0.006129 -0.000032 0.000035 0.000000 -0.000155 14 H -0.006129 0.043754 0.000075 -0.000044 -0.000009 0.001438 15 O -0.000032 0.000075 0.000397 -0.000798 0.000553 0.000742 16 O 0.000035 -0.000044 -0.000798 0.001476 -0.000227 -0.000166 17 H 0.000000 -0.000009 0.000553 -0.000227 0.000143 -0.000592 18 O -0.000155 0.001438 0.000742 -0.000166 -0.000592 0.086779 19 O 0.000039 -0.000622 -0.000301 0.000183 0.000143 -0.001037 20 H 0.000035 -0.000123 -0.000112 0.000061 -0.000220 0.000151 19 20 1 H 0.000184 0.000110 2 C 0.000826 0.000358 3 H -0.000010 -0.000004 4 H -0.000030 -0.000046 5 C -0.005933 -0.000140 6 H -0.001102 -0.000492 7 C 0.006616 0.000387 8 H 0.002563 0.000425 9 C -0.000257 0.001100 10 H 0.002444 0.000058 11 C 0.000317 -0.000266 12 H -0.000200 -0.000041 13 H 0.000039 0.000035 14 H -0.000622 -0.000123 15 O -0.000301 -0.000112 16 O 0.000183 0.000061 17 H 0.000143 -0.000220 18 O -0.001037 0.000151 19 O 0.001112 0.001428 20 H 0.001428 -0.000759 Mulliken charges and spin densities: 1 2 1 H 0.314915 -0.002107 2 C -1.144540 0.010185 3 H 0.256139 -0.001885 4 H 0.205526 0.002637 5 C 0.855714 0.000290 6 H 0.377714 -0.002928 7 C 0.576652 -0.039668 8 H 0.343707 0.022482 9 C -0.621676 1.059593 10 H 0.392560 -0.087275 11 C -1.012828 -0.074100 12 H 0.251238 -0.001314 13 H 0.250978 0.014002 14 H 0.296457 0.045853 15 O -0.549969 -0.001630 16 O -0.379373 0.001399 17 H 0.227338 -0.000536 18 O -0.480215 0.046729 19 O -0.406805 0.006362 20 H 0.246470 0.001909 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.367960 0.008831 5 C 1.233427 -0.002638 7 C 0.920359 -0.017186 9 C -0.229116 0.972319 11 C -0.214155 -0.015559 15 O -0.549969 -0.001630 16 O -0.152034 0.000863 18 O -0.480215 0.046729 19 O -0.160336 0.008272 Electronic spatial extent (au): = 1336.3120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9801 Y= 1.6595 Z= 0.1739 Tot= 1.9351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8190 YY= -54.1925 ZZ= -52.7044 XY= -3.1779 XZ= 0.4445 YZ= 1.2306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5804 YY= 1.0461 ZZ= 2.5343 XY= -3.1779 XZ= 0.4445 YZ= 1.2306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8069 YYY= -13.4007 ZZZ= -1.2749 XYY= 16.6373 XXY= -3.5864 XXZ= -0.1939 XZZ= 6.8965 YZZ= -4.8184 YYZ= -0.1296 XYZ= 1.8431 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1013.8339 YYYY= -571.5322 ZZZZ= -134.6127 XXXY= 1.7250 XXXZ= -7.2113 YYYX= -16.8948 YYYZ= 0.8352 ZZZX= -0.6383 ZZZY= -4.4264 XXYY= -252.5624 XXZZ= -183.8947 YYZZ= -112.5108 XXYZ= 11.7961 YYXZ= -4.5343 ZZXY= -8.6864 N-N= 5.119741236429D+02 E-N=-2.191106355906D+03 KE= 4.949963970938D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00097 4.35211 1.55294 1.45171 2 C(13) 0.00486 5.46437 1.94982 1.82272 3 H(1) -0.00005 -0.23854 -0.08512 -0.07957 4 H(1) 0.00082 3.65169 1.30301 1.21807 5 C(13) -0.00050 -0.55703 -0.19876 -0.18581 6 H(1) -0.00001 -0.06193 -0.02210 -0.02066 7 C(13) -0.01606 -18.05717 -6.44325 -6.02322 8 H(1) 0.01108 49.53563 17.67554 16.52331 9 C(13) 0.03845 43.21973 15.42188 14.41655 10 H(1) -0.01252 -55.94929 -19.96410 -18.66267 11 C(13) -0.02612 -29.36381 -10.47774 -9.79471 12 H(1) 0.00791 35.34086 12.61050 11.78844 13 H(1) 0.00644 28.78670 10.27181 9.60221 14 H(1) 0.02949 131.83026 47.04031 43.97384 15 O(17) 0.00003 -0.01833 -0.00654 -0.00611 16 O(17) 0.00012 -0.07004 -0.02499 -0.02336 17 H(1) 0.00000 -0.02109 -0.00752 -0.00703 18 O(17) 0.05183 -31.42088 -11.21175 -10.48088 19 O(17) 0.00443 -2.68293 -0.95734 -0.89493 20 H(1) -0.00006 -0.27651 -0.09867 -0.09223 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004829 0.002592 -0.007421 2 Atom 0.012260 -0.005395 -0.006865 3 Atom 0.003068 -0.001065 -0.002003 4 Atom 0.002938 -0.001074 -0.001864 5 Atom 0.013290 -0.005697 -0.007593 6 Atom 0.008483 -0.005154 -0.003330 7 Atom 0.008931 -0.008802 -0.000129 8 Atom 0.000260 -0.006102 0.005841 9 Atom -0.555235 0.825215 -0.269980 10 Atom -0.073393 0.009928 0.063465 11 Atom 0.002975 0.009208 -0.012183 12 Atom 0.002016 -0.007178 0.005162 13 Atom 0.017157 -0.009342 -0.007815 14 Atom 0.005399 0.003491 -0.008889 15 Atom -0.001510 -0.001454 0.002964 16 Atom 0.001893 0.000521 -0.002415 17 Atom 0.002699 -0.000922 -0.001777 18 Atom -0.069072 0.127721 -0.058649 19 Atom -0.002239 0.007461 -0.005222 20 Atom 0.001241 0.001019 -0.002260 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009087 0.002127 0.003568 2 Atom 0.005416 -0.004333 -0.000145 3 Atom 0.004368 -0.002761 -0.001739 4 Atom 0.002698 0.001039 0.000574 5 Atom 0.000110 -0.000685 -0.002232 6 Atom -0.000602 0.005687 -0.000706 7 Atom -0.000453 -0.010706 0.007235 8 Atom -0.002760 -0.014754 0.001778 9 Atom -0.015730 0.006969 -0.623691 10 Atom 0.002631 0.007119 0.023435 11 Atom 0.008355 0.007633 -0.004885 12 Atom 0.002700 0.011971 0.004894 13 Atom -0.001793 0.000691 -0.000628 14 Atom 0.011691 0.003249 0.000459 15 Atom -0.000603 0.002424 0.001041 16 Atom -0.000428 -0.000362 0.000459 17 Atom -0.002025 -0.000908 0.000533 18 Atom -0.114107 -0.061098 0.108627 19 Atom -0.010350 -0.003909 0.001518 20 Atom -0.005298 0.001965 -0.001699 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.614 -1.646 -1.539 0.1133 -0.3827 0.9169 1 H(1) Bbb -0.0050 -2.650 -0.945 -0.884 0.6763 -0.6463 -0.3534 Bcc 0.0136 7.263 2.592 2.423 0.7278 0.6602 0.1856 Baa -0.0084 -1.127 -0.402 -0.376 0.3022 -0.5066 0.8075 2 C(13) Bbb -0.0062 -0.835 -0.298 -0.278 -0.1104 0.8228 0.5575 Bcc 0.0146 1.961 0.700 0.654 0.9468 0.2576 -0.1927 Baa -0.0038 -2.044 -0.729 -0.682 -0.5380 0.8429 -0.0105 3 H(1) Bbb -0.0032 -1.699 -0.606 -0.567 0.2815 0.1914 0.9403 Bcc 0.0070 3.742 1.335 1.248 0.7946 0.5029 -0.3402 Baa -0.0024 -1.300 -0.464 -0.434 -0.4254 0.8961 -0.1269 4 H(1) Bbb -0.0021 -1.109 -0.396 -0.370 -0.2200 0.0336 0.9749 Bcc 0.0045 2.409 0.860 0.804 0.8779 0.4426 0.1829 Baa -0.0091 -1.219 -0.435 -0.407 0.0229 0.5499 0.8349 5 C(13) Bbb -0.0042 -0.568 -0.203 -0.189 -0.0267 0.8352 -0.5493 Bcc 0.0133 1.787 0.638 0.596 0.9994 0.0097 -0.0338 Baa -0.0059 -3.142 -1.121 -1.048 -0.2938 0.5260 0.7981 6 H(1) Bbb -0.0049 -2.630 -0.939 -0.877 0.2381 0.8489 -0.4718 Bcc 0.0108 5.772 2.060 1.925 0.9257 -0.0515 0.3747 Baa -0.0142 -1.907 -0.681 -0.636 -0.2575 0.7659 -0.5891 7 C(13) Bbb -0.0026 -0.349 -0.125 -0.116 0.5478 0.6179 0.5640 Bcc 0.0168 2.256 0.805 0.753 0.7960 -0.1775 -0.5787 Baa -0.0121 -6.475 -2.311 -2.160 0.7699 0.1709 0.6149 8 H(1) Bbb -0.0063 -3.377 -1.205 -1.126 -0.0523 0.9771 -0.2061 Bcc 0.0185 9.852 3.516 3.286 -0.6361 0.1265 0.7612 Baa -0.5554 -74.532 -26.595 -24.861 0.9989 0.0281 0.0370 9 C(13) Bbb -0.5523 -74.120 -26.448 -24.724 -0.0453 0.4116 0.9102 Bcc 1.1078 148.652 53.043 49.585 -0.0103 0.9109 -0.4124 Baa -0.0738 -39.370 -14.048 -13.132 0.9987 -0.0177 -0.0488 10 H(1) Bbb 0.0011 0.597 0.213 0.199 -0.0006 0.9361 -0.3518 Bcc 0.0727 38.772 13.835 12.933 0.0519 0.3513 0.9348 Baa -0.0177 -2.375 -0.848 -0.792 -0.4322 0.2893 0.8541 11 C(13) Bbb 0.0027 0.360 0.129 0.120 0.6934 -0.4989 0.5199 Bcc 0.0150 2.015 0.719 0.672 0.5765 0.8169 0.0151 Baa -0.0096 -5.133 -1.831 -1.712 0.4427 0.6805 -0.5838 12 H(1) Bbb -0.0073 -3.886 -1.387 -1.296 -0.6329 0.6984 0.3341 Bcc 0.0169 9.019 3.218 3.008 0.6351 0.2216 0.7399 Baa -0.0096 -5.148 -1.837 -1.717 0.0558 0.9509 0.3046 13 H(1) Bbb -0.0077 -4.082 -1.457 -1.362 -0.0483 -0.3021 0.9520 Bcc 0.0173 9.230 3.293 3.079 0.9973 -0.0678 0.0291 Baa -0.0103 -5.503 -1.963 -1.835 -0.4176 0.3255 0.8483 14 H(1) Bbb -0.0062 -3.282 -1.171 -1.095 -0.5318 0.6695 -0.5187 Bcc 0.0165 8.784 3.134 2.930 0.7368 0.6677 0.1065 Baa -0.0032 0.228 0.081 0.076 0.7653 0.5117 -0.3905 15 O(17) Bbb -0.0010 0.070 0.025 0.023 -0.5193 0.8493 0.0951 Bcc 0.0041 -0.298 -0.106 -0.099 0.3803 0.1300 0.9157 Baa -0.0025 0.181 0.065 0.060 0.0676 -0.1402 0.9878 16 O(17) Bbb 0.0004 -0.032 -0.011 -0.011 0.3060 0.9453 0.1132 Bcc 0.0021 -0.150 -0.053 -0.050 0.9496 -0.2946 -0.1068 Baa -0.0020 -1.086 -0.388 -0.362 -0.0501 -0.5040 0.8623 17 H(1) Bbb -0.0018 -0.942 -0.336 -0.314 0.4420 0.7630 0.4717 Bcc 0.0038 2.028 0.724 0.676 0.8956 -0.4048 -0.1845 Baa -0.1272 9.201 3.283 3.069 0.8580 0.1789 0.4816 18 O(17) Bbb -0.1058 7.656 2.732 2.554 -0.3303 -0.5260 0.7838 Bcc 0.2330 -16.856 -6.015 -5.623 -0.3935 0.8315 0.3922 Baa -0.0102 0.737 0.263 0.246 0.7731 0.4118 0.4824 19 O(17) Bbb -0.0044 0.321 0.114 0.107 -0.3265 -0.3938 0.8593 Bcc 0.0146 -1.058 -0.378 -0.353 -0.5438 0.8218 0.1700 Baa -0.0042 -2.235 -0.797 -0.746 0.7155 0.6877 -0.1230 20 H(1) Bbb -0.0030 -1.577 -0.563 -0.526 -0.1002 0.2752 0.9561 Bcc 0.0071 3.812 1.360 1.272 0.6914 -0.6718 0.2658 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.0628866 916,2.7017166163,0.7135765141\C,0.8139765324,2.286486379,0.2205771325\ H,0.8162763799,2.6237273,-0.8163261242\H,1.7072587274,2.6660489054,0.7 118315749\C,0.786373571,0.7705574862,0.2843160664\H,0.8364459625,0.437 2022974,1.324623604\C,-0.4694814171,0.2032864999,-0.3854875818\H,-0.49 35874988,0.5576869953,-1.4238670934\C,-1.7225750992,0.5662663765,0.320 7063468\H,-1.6618308958,0.9235842701,1.3406564246\C,-3.0360834777,0.15 14695429,-0.2237519286\H,-3.0581351751,0.2244405791,-1.3131023423\H,-3 .8487664962,0.7511747983,0.1848942235\H,-3.2464910359,-0.8964707672,0. 0224809621\O,1.9759835869,0.3580755125,-0.378113957\O,2.2745057503,-0. 9941421142,-0.0407122886\H,1.9025979259,-1.4603067831,-0.79976314\O,-0 .3717741812,-1.2182255584,-0.6050668378\O,-0.3918865227,-1.885004035,0 .6527418833\H,0.5480280551,-1.880812301,0.8856415614\\Version=EM64L-G0 9RevD.01\State=2-A\HF=-497.8389446\S2=0.754718\S2-1=0.\S2A=0.750017\RM SD=7.795e-09\RMSF=7.628e-06\Dipole=-0.4100445,0.6360345,0.0834931\Quad rupole=-2.4750552,0.5522018,1.9228534,-2.4906453,0.2525413,0.9044375\P G=C01 [X(C5H11O4)]\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 4 days 3 hours 34 minutes 13.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 10:57:30 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.0628866916,2.7017166163,0.7135765141 C,0,0.8139765324,2.286486379,0.2205771325 H,0,0.8162763799,2.6237273,-0.8163261242 H,0,1.7072587274,2.6660489054,0.7118315749 C,0,0.786373571,0.7705574862,0.2843160664 H,0,0.8364459625,0.4372022974,1.324623604 C,0,-0.4694814171,0.2032864999,-0.3854875818 H,0,-0.4935874988,0.5576869953,-1.4238670934 C,0,-1.7225750992,0.5662663765,0.3207063468 H,0,-1.6618308958,0.9235842701,1.3406564246 C,0,-3.0360834777,0.1514695429,-0.2237519286 H,0,-3.0581351751,0.2244405791,-1.3131023423 H,0,-3.8487664962,0.7511747983,0.1848942235 H,0,-3.2464910359,-0.8964707672,0.0224809621 O,0,1.9759835869,0.3580755125,-0.378113957 O,0,2.2745057503,-0.9941421142,-0.0407122886 H,0,1.9025979259,-1.4603067831,-0.79976314 O,0,-0.3717741812,-1.2182255584,-0.6050668378 O,0,-0.3918865227,-1.885004035,0.6527418833 H,0,0.5480280551,-1.880812301,0.8856415614 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5175 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5322 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4227 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0975 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4835 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4417 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0824 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4811 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.092 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0969 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4253 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9653 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4238 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9683 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3297 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9011 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3323 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6509 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4229 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1527 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.0988 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.4935 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 104.765 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.9096 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.4375 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 111.9914 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.1838 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.1826 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 112.0915 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.6614 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 100.1246 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 111.7779 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.8114 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.3701 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.2477 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.4624 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.6822 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.8032 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.8024 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.4938 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.3732 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.875 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.0301 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.0418 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.3464 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -63.192 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.0715 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -179.5975 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 177.082 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -60.6545 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 60.6765 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.0716 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.3351 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -59.3339 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 57.3999 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -65.6028 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 166.8515 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 179.7722 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 56.7696 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -70.7761 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -59.628 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 177.3693 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 49.8237 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 162.4863 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 44.9398 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -76.511 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -17.1009 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 177.2944 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -138.7221 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 55.6731 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 110.6086 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -54.9962 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 68.2944 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -177.2116 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -59.9975 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) -38.7216 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -160.6597 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) 79.6841 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) 155.736 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 33.7979 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) -85.8584 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 97.4036 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -87.5694 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062887 2.701717 0.713577 2 6 0 0.813977 2.286486 0.220577 3 1 0 0.816276 2.623727 -0.816326 4 1 0 1.707259 2.666049 0.711832 5 6 0 0.786374 0.770557 0.284316 6 1 0 0.836446 0.437202 1.324624 7 6 0 -0.469481 0.203286 -0.385488 8 1 0 -0.493587 0.557687 -1.423867 9 6 0 -1.722575 0.566266 0.320706 10 1 0 -1.661831 0.923584 1.340656 11 6 0 -3.036083 0.151470 -0.223752 12 1 0 -3.058135 0.224441 -1.313102 13 1 0 -3.848766 0.751175 0.184894 14 1 0 -3.246491 -0.896471 0.022481 15 8 0 1.975984 0.358076 -0.378114 16 8 0 2.274506 -0.994142 -0.040712 17 1 0 1.902598 -1.460307 -0.799763 18 8 0 -0.371774 -1.218226 -0.605067 19 8 0 -0.391887 -1.885004 0.652742 20 1 0 0.548028 -1.880812 0.885642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088280 0.000000 3 H 1.766242 1.090369 0.000000 4 H 1.770506 1.087820 1.769437 0.000000 5 C 2.152878 1.517519 2.155585 2.150276 0.000000 6 H 2.512012 2.153898 3.060223 2.470139 1.093560 7 C 2.759604 2.520774 2.774406 3.465185 1.532190 8 H 3.057946 2.720784 2.520590 3.721575 2.145112 9 C 2.732958 3.066476 3.460022 4.040523 2.517515 10 H 2.472166 3.040017 3.699199 3.844785 2.670763 11 C 4.027685 4.424781 4.615613 5.449562 3.905455 12 H 4.383587 4.647306 4.584150 5.724578 4.198838 13 H 4.291504 4.909137 5.125575 5.900324 4.636247 14 H 4.853854 5.163125 5.440723 6.140553 4.371674 15 O 3.292633 2.329691 2.582659 2.566503 1.422718 16 O 4.437536 3.600547 3.977058 3.779562 2.331168 17 H 4.845180 4.032946 4.226074 4.398851 2.719915 18 O 4.147310 3.790870 4.026996 4.598281 2.467299 19 O 4.598907 4.363737 4.893514 5.012184 2.928488 20 H 4.626272 4.228406 4.822813 4.695527 2.729132 6 7 8 9 10 6 H 0.000000 7 C 2.164404 0.000000 8 H 3.055766 1.097457 0.000000 9 C 2.751926 1.483478 2.134015 0.000000 10 H 2.545233 2.218130 3.023452 1.082434 0.000000 11 C 4.180382 2.572215 2.840700 1.481147 2.220834 12 H 4.708570 2.749917 2.588480 2.137732 3.079108 13 H 4.832057 3.470603 3.725960 2.138534 2.479556 14 H 4.488277 3.014579 3.432925 2.133274 2.749788 15 O 2.050396 2.450370 2.689280 3.769752 4.062963 16 O 2.445589 3.013664 3.461738 4.306060 4.591361 17 H 3.041421 2.926761 3.194293 4.301666 4.792649 18 O 2.814950 1.441686 1.959372 2.422010 3.168191 19 O 2.711617 2.333431 3.207707 2.808862 3.158188 20 H 2.376780 2.644724 3.516400 3.385703 3.599327 11 12 13 14 15 11 C 0.000000 12 H 1.092014 0.000000 13 H 1.089537 1.773849 0.000000 14 H 1.096850 1.753768 1.761775 0.000000 15 O 5.018698 5.121954 5.865085 5.385964 0.000000 16 O 5.435834 5.616136 6.371145 5.522222 1.425289 17 H 5.226872 5.264101 6.240064 5.244722 1.868071 18 O 3.019935 3.130357 4.073334 2.959956 2.836935 19 O 3.450687 3.927236 4.372452 3.085967 3.420655 20 H 4.266940 4.719214 5.172060 4.014019 2.940876 16 17 18 19 20 16 O 0.000000 17 H 0.965289 0.000000 18 O 2.715052 2.295491 0.000000 19 O 2.895542 2.748599 1.423756 0.000000 20 H 2.150591 2.202788 1.872770 0.968349 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.044676 2.708993 0.665685 2 6 0 0.905950 2.249841 0.184291 3 1 0 0.923080 2.563835 -0.859749 4 1 0 1.812165 2.605756 0.669524 5 6 0 0.820309 0.737842 0.281187 6 1 0 0.855656 0.425806 1.328687 7 6 0 -0.455053 0.204309 -0.379419 8 1 0 -0.463652 0.536421 -1.425383 9 6 0 -1.694678 0.630316 0.315243 10 1 0 -1.622232 1.007427 1.327272 11 6 0 -3.022058 0.254070 -0.223548 12 1 0 -3.039265 0.303825 -1.314292 13 1 0 -3.811991 0.893211 0.169642 14 1 0 -3.272825 -0.779399 0.045037 15 8 0 1.994523 0.265767 -0.368809 16 8 0 2.240513 -1.089102 -0.001023 17 1 0 1.852482 -1.557332 -0.750674 18 8 0 -0.411336 -1.224387 -0.567503 19 8 0 -0.459274 -1.862054 0.704567 20 1 0 0.479676 -1.888614 0.939867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1687768 1.2925201 0.8978745 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9861350329 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9741236429 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.838944595 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.74674596D+02 **** Warning!!: The largest beta MO coefficient is 0.77709831D+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= 6.43D+01 9.77D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.26D+00 2.25D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.60D-01 8.03D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.03D-03 1.72D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-04 1.31D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-06 1.01D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-08 9.25D-06. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-10 9.79D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-12 8.89D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-14 7.45D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.19D-15 4.83D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.62D-15 4.75D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.74D-15 3.63D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 7.98D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 490 with 63 vectors. Isotropic polarizability for W= 0.000000 83.27 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 -- -19.32201 -19.32004 -19.31969 -19.30820 -10.35362 Alpha occ. eigenvalues -- -10.35172 -10.30707 -10.29142 -10.28454 -1.25103 Alpha occ. eigenvalues -- -1.23416 -1.03829 -1.01260 -0.89998 -0.85901 Alpha occ. eigenvalues -- -0.79134 -0.71949 -0.68961 -0.64659 -0.61863 Alpha occ. eigenvalues -- -0.59948 -0.57878 -0.55376 -0.54367 -0.53561 Alpha occ. eigenvalues -- -0.50778 -0.49360 -0.49149 -0.48218 -0.46278 Alpha occ. eigenvalues -- -0.45304 -0.44325 -0.39991 -0.39465 -0.38382 Alpha occ. eigenvalues -- -0.35360 -0.29197 Alpha virt. eigenvalues -- 0.02883 0.03466 0.03793 0.03896 0.05266 Alpha virt. eigenvalues -- 0.05540 0.05814 0.06178 0.06281 0.07855 Alpha virt. eigenvalues -- 0.08071 0.09466 0.09806 0.10582 0.11136 Alpha virt. eigenvalues -- 0.11292 0.11607 0.11956 0.12353 0.12579 Alpha virt. eigenvalues -- 0.13236 0.13534 0.13592 0.14746 0.15112 Alpha virt. eigenvalues -- 0.15687 0.15842 0.16125 0.16672 0.17986 Alpha virt. eigenvalues -- 0.18772 0.19306 0.19592 0.20132 0.20452 Alpha virt. eigenvalues -- 0.20688 0.21571 0.22018 0.22521 0.22965 Alpha virt. eigenvalues -- 0.23341 0.23596 0.24455 0.25554 0.25687 Alpha virt. eigenvalues -- 0.25995 0.26647 0.26810 0.27300 0.27723 Alpha virt. eigenvalues -- 0.28293 0.28468 0.29799 0.29952 0.30487 Alpha virt. eigenvalues -- 0.30668 0.31487 0.31771 0.32517 0.32983 Alpha virt. eigenvalues -- 0.33572 0.33716 0.34578 0.35153 0.35438 Alpha virt. eigenvalues -- 0.35688 0.36436 0.36923 0.37688 0.38286 Alpha virt. eigenvalues -- 0.38355 0.38987 0.39939 0.40322 0.40489 Alpha virt. eigenvalues -- 0.41315 0.41411 0.41946 0.42455 0.42534 Alpha virt. eigenvalues -- 0.43104 0.43333 0.44270 0.44480 0.44804 Alpha virt. eigenvalues -- 0.45485 0.46086 0.46286 0.46574 0.47746 Alpha virt. eigenvalues -- 0.47976 0.48187 0.48686 0.49263 0.49853 Alpha virt. eigenvalues -- 0.50022 0.50638 0.50874 0.51226 0.51889 Alpha virt. eigenvalues -- 0.52830 0.53073 0.54366 0.54555 0.54795 Alpha virt. eigenvalues -- 0.55569 0.56517 0.56789 0.57038 0.57470 Alpha virt. eigenvalues -- 0.58021 0.59251 0.59628 0.60020 0.60992 Alpha virt. eigenvalues -- 0.61719 0.62011 0.64031 0.64468 0.65131 Alpha virt. eigenvalues -- 0.65550 0.66330 0.67128 0.67235 0.68160 Alpha virt. eigenvalues -- 0.68946 0.71197 0.71611 0.72832 0.72919 Alpha virt. eigenvalues -- 0.73726 0.74466 0.75257 0.75501 0.75631 Alpha virt. eigenvalues -- 0.76295 0.77514 0.78152 0.78595 0.78836 Alpha virt. eigenvalues -- 0.79775 0.80440 0.82158 0.82757 0.83073 Alpha virt. eigenvalues -- 0.84052 0.84994 0.85471 0.85954 0.86391 Alpha virt. eigenvalues -- 0.86458 0.87045 0.87909 0.88340 0.89138 Alpha virt. eigenvalues -- 0.90236 0.91115 0.91344 0.91438 0.92293 Alpha virt. eigenvalues -- 0.93231 0.93863 0.94274 0.94637 0.95847 Alpha virt. eigenvalues -- 0.96210 0.96689 0.97714 0.98570 0.99134 Alpha virt. eigenvalues -- 0.99688 0.99912 1.00212 1.01739 1.02153 Alpha virt. eigenvalues -- 1.02444 1.03563 1.03985 1.04612 1.05333 Alpha virt. eigenvalues -- 1.05983 1.06540 1.06768 1.07242 1.07984 Alpha virt. eigenvalues -- 1.08657 1.09559 1.09942 1.10855 1.11034 Alpha virt. eigenvalues -- 1.11833 1.12068 1.12592 1.13021 1.14133 Alpha virt. eigenvalues -- 1.14661 1.16463 1.16998 1.17201 1.17364 Alpha virt. eigenvalues -- 1.18153 1.19632 1.20063 1.20592 1.21283 Alpha virt. eigenvalues -- 1.22192 1.22866 1.24360 1.24813 1.25619 Alpha virt. eigenvalues -- 1.26906 1.27667 1.28018 1.29010 1.29816 Alpha virt. eigenvalues -- 1.30668 1.31264 1.31792 1.32550 1.33419 Alpha virt. eigenvalues -- 1.35489 1.36420 1.36453 1.37052 1.37935 Alpha virt. eigenvalues -- 1.38072 1.38932 1.39678 1.40361 1.41439 Alpha virt. eigenvalues -- 1.42498 1.42942 1.43812 1.44705 1.45220 Alpha virt. eigenvalues -- 1.45957 1.46098 1.47454 1.48429 1.49545 Alpha virt. eigenvalues -- 1.49780 1.50621 1.52365 1.52837 1.53688 Alpha virt. eigenvalues -- 1.54305 1.54553 1.55053 1.55692 1.56035 Alpha virt. eigenvalues -- 1.56880 1.57918 1.58751 1.59596 1.60316 Alpha virt. eigenvalues -- 1.61429 1.61793 1.62504 1.62649 1.63351 Alpha virt. eigenvalues -- 1.63813 1.65226 1.65798 1.66670 1.67280 Alpha virt. eigenvalues -- 1.68726 1.68846 1.70026 1.71104 1.71677 Alpha virt. eigenvalues -- 1.72062 1.73110 1.74301 1.74743 1.75639 Alpha virt. eigenvalues -- 1.76483 1.77336 1.78191 1.78866 1.79956 Alpha virt. eigenvalues -- 1.80329 1.82330 1.83194 1.83632 1.85474 Alpha virt. eigenvalues -- 1.86054 1.87142 1.88136 1.88188 1.89512 Alpha virt. eigenvalues -- 1.89736 1.91025 1.92238 1.93074 1.93635 Alpha virt. eigenvalues -- 1.94075 1.95646 1.98570 1.98929 2.00158 Alpha virt. eigenvalues -- 2.01029 2.02039 2.03307 2.03506 2.05184 Alpha virt. eigenvalues -- 2.06258 2.07014 2.07767 2.09387 2.09812 Alpha virt. eigenvalues -- 2.10541 2.11478 2.13109 2.13579 2.14734 Alpha virt. eigenvalues -- 2.16526 2.17332 2.18521 2.19355 2.21558 Alpha virt. eigenvalues -- 2.22216 2.22992 2.23954 2.24301 2.26416 Alpha virt. eigenvalues -- 2.26630 2.27204 2.27625 2.28802 2.30937 Alpha virt. eigenvalues -- 2.31557 2.33526 2.34237 2.35932 2.37336 Alpha virt. eigenvalues -- 2.37856 2.39306 2.40391 2.41803 2.42562 Alpha virt. eigenvalues -- 2.46770 2.48155 2.49222 2.51060 2.52446 Alpha virt. eigenvalues -- 2.54313 2.55437 2.56408 2.58197 2.60348 Alpha virt. eigenvalues -- 2.61552 2.63999 2.66819 2.67475 2.68055 Alpha virt. eigenvalues -- 2.70173 2.71796 2.73730 2.75183 2.75424 Alpha virt. eigenvalues -- 2.76220 2.78320 2.79797 2.81579 2.83446 Alpha virt. eigenvalues -- 2.85115 2.86510 2.90719 2.91874 2.93173 Alpha virt. eigenvalues -- 2.96245 2.96386 2.98079 3.00660 3.02995 Alpha virt. eigenvalues -- 3.04770 3.06331 3.07210 3.09451 3.10350 Alpha virt. eigenvalues -- 3.12628 3.15568 3.16737 3.17748 3.18253 Alpha virt. eigenvalues -- 3.19397 3.21850 3.22927 3.24176 3.24910 Alpha virt. eigenvalues -- 3.25297 3.26883 3.31326 3.31744 3.33691 Alpha virt. eigenvalues -- 3.35596 3.36894 3.38387 3.39437 3.41629 Alpha virt. eigenvalues -- 3.42146 3.43360 3.44148 3.45528 3.45944 Alpha virt. eigenvalues -- 3.46814 3.47836 3.48334 3.49739 3.51978 Alpha virt. eigenvalues -- 3.54012 3.55499 3.56968 3.58593 3.60359 Alpha virt. eigenvalues -- 3.60475 3.62245 3.63677 3.64203 3.66561 Alpha virt. eigenvalues -- 3.68027 3.68773 3.69825 3.71163 3.72154 Alpha virt. eigenvalues -- 3.74286 3.74887 3.76120 3.77720 3.79087 Alpha virt. eigenvalues -- 3.80175 3.82245 3.82351 3.83609 3.85863 Alpha virt. eigenvalues -- 3.86104 3.88515 3.89872 3.90794 3.92633 Alpha virt. eigenvalues -- 3.93676 3.96091 3.96684 3.98362 3.99595 Alpha virt. eigenvalues -- 3.99713 4.01621 4.02324 4.04264 4.06698 Alpha virt. eigenvalues -- 4.07581 4.09206 4.09779 4.11022 4.11957 Alpha virt. eigenvalues -- 4.14730 4.14797 4.15698 4.16910 4.18393 Alpha virt. eigenvalues -- 4.20016 4.20620 4.23404 4.25998 4.26176 Alpha virt. eigenvalues -- 4.27355 4.28299 4.28954 4.31329 4.33144 Alpha virt. eigenvalues -- 4.34653 4.35972 4.37044 4.38066 4.40237 Alpha virt. eigenvalues -- 4.42564 4.43424 4.44867 4.45999 4.47800 Alpha virt. eigenvalues -- 4.48322 4.50309 4.50572 4.52764 4.55205 Alpha virt. eigenvalues -- 4.56299 4.57181 4.59143 4.61107 4.61806 Alpha virt. eigenvalues -- 4.62935 4.64827 4.65971 4.66430 4.67805 Alpha virt. eigenvalues -- 4.68673 4.70176 4.71711 4.73356 4.75866 Alpha virt. eigenvalues -- 4.76555 4.78525 4.81846 4.83471 4.84352 Alpha virt. eigenvalues -- 4.86742 4.87761 4.90190 4.92323 4.94309 Alpha virt. eigenvalues -- 4.94477 4.96908 4.98610 4.99500 5.01419 Alpha virt. eigenvalues -- 5.03754 5.04646 5.05830 5.08423 5.09697 Alpha virt. eigenvalues -- 5.11994 5.12603 5.13332 5.15106 5.16660 Alpha virt. eigenvalues -- 5.17686 5.18779 5.20351 5.22519 5.23550 Alpha virt. eigenvalues -- 5.25041 5.26829 5.28040 5.28512 5.30599 Alpha virt. eigenvalues -- 5.31915 5.35741 5.37537 5.39057 5.42631 Alpha virt. eigenvalues -- 5.44327 5.47180 5.49047 5.51956 5.53358 Alpha virt. eigenvalues -- 5.59700 5.60690 5.62087 5.65239 5.68837 Alpha virt. eigenvalues -- 5.72205 5.76875 5.77753 5.83937 5.85912 Alpha virt. eigenvalues -- 5.87328 5.93151 5.95273 5.96343 5.98940 Alpha virt. eigenvalues -- 5.99801 6.01751 6.07158 6.09166 6.15678 Alpha virt. eigenvalues -- 6.18258 6.27288 6.31114 6.35651 6.37605 Alpha virt. eigenvalues -- 6.40528 6.45214 6.47963 6.48555 6.50410 Alpha virt. eigenvalues -- 6.51196 6.53910 6.54412 6.55948 6.57204 Alpha virt. eigenvalues -- 6.62117 6.62615 6.66672 6.68007 6.72272 Alpha virt. eigenvalues -- 6.75284 6.78446 6.82180 6.85008 6.90441 Alpha virt. eigenvalues -- 6.93160 6.94786 6.96590 6.98332 6.99216 Alpha virt. eigenvalues -- 7.01009 7.03690 7.04854 7.05333 7.07789 Alpha virt. eigenvalues -- 7.10527 7.12174 7.13602 7.16073 7.18961 Alpha virt. eigenvalues -- 7.30278 7.32064 7.35297 7.42311 7.45671 Alpha virt. eigenvalues -- 7.46726 7.62980 7.68297 7.72475 7.76669 Alpha virt. eigenvalues -- 7.81550 7.84423 8.22847 8.23500 8.37072 Alpha virt. eigenvalues -- 8.41906 15.10478 15.45759 15.55048 15.90100 Alpha virt. eigenvalues -- 16.37689 17.13534 17.74784 18.41107 19.46662 Beta occ. eigenvalues -- -19.32202 -19.31968 -19.31852 -19.30815 -10.35360 Beta occ. eigenvalues -- -10.35248 -10.29600 -10.29130 -10.28522 -1.25039 Beta occ. eigenvalues -- -1.23265 -1.03752 -1.01045 -0.88708 -0.85134 Beta occ. eigenvalues -- -0.78916 -0.71222 -0.68063 -0.64351 -0.61374 Beta occ. eigenvalues -- -0.59677 -0.57084 -0.55309 -0.53928 -0.53442 Beta occ. eigenvalues -- -0.49815 -0.48962 -0.48543 -0.47774 -0.46118 Beta occ. eigenvalues -- -0.45184 -0.43922 -0.39946 -0.39383 -0.38114 Beta occ. eigenvalues -- -0.35157 Beta virt. eigenvalues -- -0.00004 0.03082 0.03655 0.03942 0.04020 Beta virt. eigenvalues -- 0.05502 0.05691 0.05975 0.06346 0.06537 Beta virt. eigenvalues -- 0.08062 0.08225 0.09511 0.10018 0.10777 Beta virt. eigenvalues -- 0.11217 0.11421 0.11765 0.12015 0.12482 Beta virt. eigenvalues -- 0.12687 0.13459 0.13660 0.13830 0.14918 Beta virt. eigenvalues -- 0.15245 0.15756 0.16067 0.16326 0.16892 Beta virt. eigenvalues -- 0.18118 0.18944 0.19393 0.19687 0.20329 Beta virt. eigenvalues -- 0.20551 0.20789 0.21661 0.22288 0.22698 Beta virt. eigenvalues -- 0.23054 0.23711 0.23842 0.24613 0.25623 Beta virt. eigenvalues -- 0.25802 0.26094 0.26727 0.26921 0.27542 Beta virt. eigenvalues -- 0.27795 0.28493 0.28602 0.29915 0.30166 Beta virt. eigenvalues -- 0.30765 0.30856 0.31590 0.31939 0.32760 Beta virt. eigenvalues -- 0.33108 0.33702 0.33784 0.34740 0.35377 Beta virt. eigenvalues -- 0.35611 0.35922 0.36777 0.37072 0.37942 Beta virt. eigenvalues -- 0.38354 0.38435 0.39041 0.40141 0.40382 Beta virt. eigenvalues -- 0.40804 0.41305 0.41614 0.42047 0.42618 Beta virt. eigenvalues -- 0.42790 0.43415 0.43568 0.44447 0.44560 Beta virt. eigenvalues -- 0.44948 0.45655 0.46118 0.46373 0.46700 Beta virt. eigenvalues -- 0.47825 0.48165 0.48254 0.48789 0.49381 Beta virt. eigenvalues -- 0.49890 0.50114 0.50740 0.50966 0.51246 Beta virt. eigenvalues -- 0.52054 0.52874 0.53176 0.54509 0.54639 Beta virt. eigenvalues -- 0.54844 0.55687 0.56572 0.57069 0.57088 Beta virt. eigenvalues -- 0.57536 0.58187 0.59431 0.59798 0.60133 Beta virt. eigenvalues -- 0.61054 0.61812 0.62128 0.64076 0.64616 Beta virt. eigenvalues -- 0.65217 0.65650 0.66386 0.67124 0.67236 Beta virt. eigenvalues -- 0.68135 0.69031 0.71211 0.71586 0.72794 Beta virt. eigenvalues -- 0.73198 0.73713 0.74554 0.75260 0.75485 Beta virt. eigenvalues -- 0.75678 0.76353 0.77725 0.78408 0.78628 Beta virt. eigenvalues -- 0.78985 0.79842 0.80469 0.82182 0.82865 Beta virt. eigenvalues -- 0.83186 0.84047 0.85145 0.85661 0.86030 Beta virt. eigenvalues -- 0.86424 0.86442 0.87121 0.87943 0.88394 Beta virt. eigenvalues -- 0.89231 0.90354 0.91174 0.91391 0.91489 Beta virt. eigenvalues -- 0.92358 0.93403 0.93938 0.94347 0.94767 Beta virt. eigenvalues -- 0.95991 0.96354 0.96732 0.97755 0.98627 Beta virt. eigenvalues -- 0.99203 0.99797 0.99958 1.00295 1.01732 Beta virt. eigenvalues -- 1.02338 1.02469 1.03699 1.03980 1.04663 Beta virt. eigenvalues -- 1.05353 1.05987 1.06667 1.06804 1.07307 Beta virt. eigenvalues -- 1.07998 1.08668 1.09658 1.09962 1.10974 Beta virt. eigenvalues -- 1.11088 1.11913 1.12052 1.12568 1.13079 Beta virt. eigenvalues -- 1.14182 1.14665 1.16495 1.16990 1.17316 Beta virt. eigenvalues -- 1.17400 1.18329 1.19690 1.20124 1.20708 Beta virt. eigenvalues -- 1.21353 1.22249 1.22855 1.24401 1.24857 Beta virt. eigenvalues -- 1.25620 1.26947 1.27824 1.28008 1.29037 Beta virt. eigenvalues -- 1.29797 1.30652 1.31331 1.31783 1.32600 Beta virt. eigenvalues -- 1.33387 1.35511 1.36382 1.36700 1.37145 Beta virt. eigenvalues -- 1.38015 1.38090 1.39004 1.39804 1.40436 Beta virt. eigenvalues -- 1.41456 1.42513 1.43059 1.43977 1.44832 Beta virt. eigenvalues -- 1.45237 1.46075 1.46143 1.47588 1.48461 Beta virt. eigenvalues -- 1.49571 1.49911 1.50727 1.52521 1.53044 Beta virt. eigenvalues -- 1.53787 1.54400 1.54611 1.55117 1.55854 Beta virt. eigenvalues -- 1.56108 1.56963 1.57962 1.58837 1.59685 Beta virt. eigenvalues -- 1.60398 1.61506 1.61896 1.62600 1.62675 Beta virt. eigenvalues -- 1.63410 1.63857 1.65534 1.66018 1.66805 Beta virt. eigenvalues -- 1.67462 1.68925 1.69187 1.70102 1.71192 Beta virt. eigenvalues -- 1.71826 1.72358 1.73340 1.74375 1.75094 Beta virt. eigenvalues -- 1.75775 1.76622 1.77386 1.78225 1.79037 Beta virt. eigenvalues -- 1.80019 1.80466 1.82472 1.83310 1.83835 Beta virt. eigenvalues -- 1.85693 1.86311 1.87469 1.88182 1.88265 Beta virt. eigenvalues -- 1.89624 1.89930 1.91063 1.92356 1.93264 Beta virt. eigenvalues -- 1.93779 1.94139 1.95894 1.98692 1.99021 Beta virt. eigenvalues -- 2.00578 2.01334 2.02229 2.03465 2.03692 Beta virt. eigenvalues -- 2.05273 2.06416 2.07286 2.07918 2.09512 Beta virt. eigenvalues -- 2.09949 2.10797 2.11664 2.13267 2.13695 Beta virt. eigenvalues -- 2.14877 2.16585 2.17633 2.18803 2.19500 Beta virt. eigenvalues -- 2.21635 2.22285 2.23146 2.24279 2.24485 Beta virt. eigenvalues -- 2.26429 2.26812 2.27337 2.27704 2.29198 Beta virt. eigenvalues -- 2.31046 2.31802 2.33627 2.34366 2.36019 Beta virt. eigenvalues -- 2.37491 2.38041 2.39519 2.40510 2.41892 Beta virt. eigenvalues -- 2.42731 2.46906 2.48421 2.49508 2.51097 Beta virt. eigenvalues -- 2.52503 2.54389 2.55573 2.56523 2.58263 Beta virt. eigenvalues -- 2.60564 2.61769 2.64094 2.67055 2.67585 Beta virt. eigenvalues -- 2.68183 2.70333 2.71959 2.73868 2.75315 Beta virt. eigenvalues -- 2.75552 2.76345 2.78583 2.79884 2.81923 Beta virt. eigenvalues -- 2.83796 2.85420 2.86656 2.90913 2.92042 Beta virt. eigenvalues -- 2.93361 2.96409 2.96772 2.98200 3.00953 Beta virt. eigenvalues -- 3.03140 3.05277 3.06650 3.07505 3.09666 Beta virt. eigenvalues -- 3.10594 3.12914 3.16000 3.16999 3.18245 Beta virt. eigenvalues -- 3.18514 3.19784 3.22440 3.23237 3.24407 Beta virt. eigenvalues -- 3.25162 3.25624 3.28024 3.31607 3.31881 Beta virt. eigenvalues -- 3.34034 3.36176 3.37651 3.39038 3.39806 Beta virt. eigenvalues -- 3.41911 3.42627 3.43813 3.44647 3.45803 Beta virt. eigenvalues -- 3.46215 3.47126 3.48108 3.48714 3.49890 Beta virt. eigenvalues -- 3.52368 3.54614 3.56491 3.57858 3.58875 Beta virt. eigenvalues -- 3.60936 3.61258 3.62683 3.64022 3.64420 Beta virt. eigenvalues -- 3.67169 3.68502 3.69340 3.70199 3.71807 Beta virt. eigenvalues -- 3.72595 3.74699 3.75234 3.76481 3.78602 Beta virt. eigenvalues -- 3.80134 3.80630 3.82636 3.82844 3.84137 Beta virt. eigenvalues -- 3.86226 3.86746 3.89347 3.90599 3.91460 Beta virt. eigenvalues -- 3.93423 3.94029 3.96308 3.96915 3.98676 Beta virt. eigenvalues -- 3.99963 4.00419 4.02030 4.02530 4.04526 Beta virt. eigenvalues -- 4.07079 4.07831 4.09654 4.10010 4.11524 Beta virt. eigenvalues -- 4.12136 4.14939 4.15029 4.16208 4.17011 Beta virt. eigenvalues -- 4.18794 4.20406 4.20840 4.23817 4.26196 Beta virt. eigenvalues -- 4.26568 4.27952 4.28416 4.29111 4.31542 Beta virt. eigenvalues -- 4.33437 4.35170 4.36277 4.37156 4.38456 Beta virt. eigenvalues -- 4.40526 4.42860 4.43983 4.45049 4.46274 Beta virt. eigenvalues -- 4.48095 4.48789 4.50658 4.50963 4.53119 Beta virt. eigenvalues -- 4.55388 4.56561 4.57479 4.59398 4.61228 Beta virt. eigenvalues -- 4.62112 4.63284 4.65106 4.66165 4.66825 Beta virt. eigenvalues -- 4.67994 4.68931 4.70434 4.71983 4.73637 Beta virt. eigenvalues -- 4.75985 4.76704 4.78758 4.82144 4.83544 Beta virt. eigenvalues -- 4.84575 4.86956 4.88160 4.90389 4.92697 Beta virt. eigenvalues -- 4.94417 4.94713 4.97215 4.98902 4.99901 Beta virt. eigenvalues -- 5.01625 5.03873 5.04966 5.06074 5.08769 Beta virt. eigenvalues -- 5.09939 5.12193 5.13078 5.13777 5.15300 Beta virt. eigenvalues -- 5.16895 5.17864 5.19128 5.20654 5.22884 Beta virt. eigenvalues -- 5.23649 5.25183 5.26980 5.28244 5.28712 Beta virt. eigenvalues -- 5.30760 5.32246 5.35898 5.37775 5.39194 Beta virt. eigenvalues -- 5.42830 5.44508 5.47501 5.49409 5.52314 Beta virt. eigenvalues -- 5.53445 5.59789 5.60841 5.62248 5.65481 Beta virt. eigenvalues -- 5.68992 5.72318 5.77014 5.78200 5.84257 Beta virt. eigenvalues -- 5.86306 5.87386 5.93362 5.95311 5.96649 Beta virt. eigenvalues -- 5.99154 6.00073 6.01999 6.07304 6.09387 Beta virt. eigenvalues -- 6.15697 6.18382 6.27374 6.31130 6.35968 Beta virt. eigenvalues -- 6.37837 6.40595 6.45271 6.48014 6.48665 Beta virt. eigenvalues -- 6.50614 6.51219 6.54015 6.54462 6.56015 Beta virt. eigenvalues -- 6.57268 6.62146 6.62658 6.66745 6.68090 Beta virt. eigenvalues -- 6.72383 6.75337 6.78558 6.82253 6.85170 Beta virt. eigenvalues -- 6.90455 6.93180 6.94827 6.96658 6.98393 Beta virt. eigenvalues -- 6.99258 7.01131 7.03887 7.04899 7.05405 Beta virt. eigenvalues -- 7.07891 7.10571 7.12189 7.13693 7.16208 Beta virt. eigenvalues -- 7.18994 7.30339 7.32134 7.35314 7.42505 Beta virt. eigenvalues -- 7.45807 7.46944 7.63042 7.68366 7.72584 Beta virt. eigenvalues -- 7.76779 7.81581 7.84609 8.22895 8.23543 Beta virt. eigenvalues -- 8.37189 8.41915 15.10491 15.45793 15.55267 Beta virt. eigenvalues -- 15.90142 16.39245 17.13563 17.74794 18.41173 Beta virt. eigenvalues -- 19.46995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364150 0.349685 -0.011492 -0.024787 0.007707 0.004105 2 C 0.349685 6.365370 0.429988 0.495882 -0.386808 -0.162300 3 H -0.011492 0.429988 0.412012 0.002571 -0.020293 -0.002206 4 H -0.024787 0.495882 0.002571 0.424855 -0.100487 -0.045228 5 C 0.007707 -0.386808 -0.020293 -0.100487 5.815683 0.428450 6 H 0.004105 -0.162300 -0.002206 -0.045228 0.428450 0.701230 7 C -0.005302 0.101396 -0.056042 0.013984 -0.317445 -0.139122 8 H 0.020718 -0.068634 -0.027425 -0.009433 -0.099099 0.015111 9 C -0.016985 0.006743 0.002513 0.012347 0.131160 -0.075681 10 H 0.001536 -0.029735 -0.001331 -0.002202 -0.007221 -0.007883 11 C 0.001334 0.007201 0.001527 -0.001160 0.001667 0.011010 12 H -0.000369 0.001584 0.000364 -0.000022 0.003660 0.001585 13 H 0.000310 0.001015 0.000494 -0.000144 -0.001889 -0.000194 14 H -0.000644 -0.001086 0.000064 0.000056 0.005276 0.000771 15 O -0.009671 0.055348 0.013704 0.037687 -0.236336 -0.106126 16 O 0.002686 -0.015748 -0.006111 -0.006053 -0.071482 -0.018937 17 H 0.000354 0.000970 -0.000379 -0.001084 -0.002186 0.019367 18 O 0.000149 -0.006480 0.006823 -0.003464 -0.007291 0.027387 19 O 0.001330 0.001883 -0.000256 0.000849 0.006329 -0.019588 20 H 0.000270 -0.001732 -0.000663 0.000308 -0.005109 -0.009464 7 8 9 10 11 12 1 H -0.005302 0.020718 -0.016985 0.001536 0.001334 -0.000369 2 C 0.101396 -0.068634 0.006743 -0.029735 0.007201 0.001584 3 H -0.056042 -0.027425 0.002513 -0.001331 0.001527 0.000364 4 H 0.013984 -0.009433 0.012347 -0.002202 -0.001160 -0.000022 5 C -0.317445 -0.099099 0.131160 -0.007221 0.001667 0.003660 6 H -0.139122 0.015111 -0.075681 -0.007883 0.011010 0.001585 7 C 6.079218 0.289170 -0.294445 0.012318 -0.053442 -0.005651 8 H 0.289170 0.786271 -0.319234 0.035100 -0.020152 -0.020101 9 C -0.294445 -0.319234 7.155724 0.153884 -0.153395 0.002674 10 H 0.012318 0.035100 0.153884 0.619461 -0.159287 -0.012392 11 C -0.053442 -0.020152 -0.153395 -0.159287 6.183542 0.408124 12 H -0.005651 -0.020101 0.002674 -0.012392 0.408124 0.376824 13 H 0.000798 -0.000917 -0.029050 -0.010469 0.433848 -0.005579 14 H -0.026004 -0.005302 -0.000091 -0.004387 0.378823 0.010357 15 O 0.065785 0.050838 0.022340 0.004764 -0.005879 -0.000713 16 O 0.022985 -0.005787 -0.001581 -0.001241 0.003996 0.000394 17 H 0.012032 -0.002983 -0.006470 -0.001488 0.001307 0.000172 18 O -0.171682 0.024750 -0.000412 0.013562 -0.040038 -0.007681 19 O -0.134305 0.004312 0.026957 0.003850 0.012060 -0.003681 20 H 0.029102 0.009090 0.004677 0.000602 0.001742 -0.000789 13 14 15 16 17 18 1 H 0.000310 -0.000644 -0.009671 0.002686 0.000354 0.000149 2 C 0.001015 -0.001086 0.055348 -0.015748 0.000970 -0.006480 3 H 0.000494 0.000064 0.013704 -0.006111 -0.000379 0.006823 4 H -0.000144 0.000056 0.037687 -0.006053 -0.001084 -0.003464 5 C -0.001889 0.005276 -0.236336 -0.071482 -0.002186 -0.007291 6 H -0.000194 0.000771 -0.106126 -0.018937 0.019367 0.027387 7 C 0.000798 -0.026004 0.065785 0.022985 0.012032 -0.171682 8 H -0.000917 -0.005302 0.050838 -0.005787 -0.002983 0.024750 9 C -0.029050 -0.000091 0.022340 -0.001581 -0.006470 -0.000412 10 H -0.010469 -0.004387 0.004764 -0.001241 -0.001488 0.013562 11 C 0.433848 0.378823 -0.005879 0.003996 0.001307 -0.040038 12 H -0.005579 0.010357 -0.000713 0.000394 0.000172 -0.007681 13 H 0.358916 0.000394 -0.000411 0.000215 0.000067 0.000570 14 H 0.000394 0.339782 -0.000344 0.000271 0.000065 0.001867 15 O -0.000411 -0.000344 8.815110 -0.187370 0.017705 -0.001361 16 O 0.000215 0.000271 -0.187370 8.515614 0.182108 -0.017972 17 H 0.000067 0.000065 0.017705 0.182108 0.550305 0.006285 18 O 0.000570 0.001867 -0.001361 -0.017972 0.006285 8.874507 19 O 0.001144 0.002812 0.009334 -0.006410 0.002200 -0.249757 20 H -0.000096 0.000863 0.005564 -0.010203 -0.005685 0.030452 19 20 1 H 0.001330 0.000270 2 C 0.001883 -0.001732 3 H -0.000256 -0.000663 4 H 0.000849 0.000308 5 C 0.006329 -0.005109 6 H -0.019588 -0.009464 7 C -0.134305 0.029102 8 H 0.004312 0.009090 9 C 0.026957 0.004677 10 H 0.003850 0.000602 11 C 0.012060 0.001742 12 H -0.003681 -0.000789 13 H 0.001144 -0.000096 14 H 0.002812 0.000863 15 O 0.009334 0.005564 16 O -0.006410 -0.010203 17 H 0.002200 -0.005685 18 O -0.249757 0.030452 19 O 8.597719 0.150022 20 H 0.150022 0.554577 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000476 0.007153 -0.000746 -0.001320 -0.004410 -0.003152 2 C 0.007153 0.032570 0.003470 -0.006966 -0.024272 -0.003983 3 H -0.000746 0.003470 -0.001563 0.000289 -0.000699 -0.001256 4 H -0.001320 -0.006966 0.000289 0.005210 0.001592 0.002471 5 C -0.004410 -0.024272 -0.000699 0.001592 0.050749 0.010351 6 H -0.003152 -0.003983 -0.001256 0.002471 0.010351 -0.005986 7 C 0.005613 0.018935 0.001429 -0.004802 -0.032215 -0.003119 8 H 0.000724 0.008710 -0.001823 -0.000293 -0.021935 -0.002934 9 C -0.006745 -0.022083 -0.000141 0.006218 0.010362 0.007673 10 H -0.000694 -0.002706 -0.000515 0.000235 0.002934 -0.001050 11 C 0.001481 0.002128 -0.000216 -0.000578 -0.006442 -0.002488 12 H -0.000051 -0.000602 -0.000047 0.000001 0.000798 0.000064 13 H 0.000483 0.000666 0.000014 -0.000053 -0.001061 -0.000265 14 H -0.000383 -0.000377 -0.000017 0.000023 0.001062 0.000219 15 O -0.000310 -0.001514 -0.000341 0.000884 0.003104 0.000901 16 O 0.000384 0.001438 0.000169 -0.000340 -0.004057 -0.000978 17 H -0.000080 -0.000484 -0.000031 0.000030 0.001682 0.000498 18 O -0.000823 -0.003082 0.000154 0.000114 0.018819 0.001700 19 O 0.000184 0.000826 -0.000010 -0.000030 -0.005933 -0.001102 20 H 0.000110 0.000358 -0.000004 -0.000046 -0.000140 -0.000492 7 8 9 10 11 12 1 H 0.005613 0.000724 -0.006745 -0.000694 0.001481 -0.000051 2 C 0.018935 0.008710 -0.022083 -0.002706 0.002128 -0.000602 3 H 0.001429 -0.001823 -0.000141 -0.000515 -0.000216 -0.000047 4 H -0.004802 -0.000293 0.006218 0.000235 -0.000578 0.000001 5 C -0.032215 -0.021935 0.010362 0.002934 -0.006442 0.000798 6 H -0.003119 -0.002934 0.007673 -0.001050 -0.002488 0.000064 7 C -0.006655 0.039594 -0.099631 0.016277 0.048293 0.005399 8 H 0.039594 0.047078 -0.038674 0.002357 0.004639 -0.000206 9 C -0.099631 -0.038674 1.404206 -0.041801 -0.134038 -0.017314 10 H 0.016277 0.002357 -0.041801 -0.066040 0.007496 0.000533 11 C 0.048293 0.004639 -0.134038 0.007496 -0.021039 0.005306 12 H 0.005399 -0.000206 -0.017314 0.000533 0.005306 -0.000472 13 H 0.005016 -0.000001 -0.006755 -0.000908 0.010039 0.002707 14 H -0.004800 -0.000735 -0.001087 0.000365 0.011195 0.002047 15 O -0.004145 -0.002399 0.002378 -0.000289 -0.000380 -0.000040 16 O 0.003435 0.000996 -0.000179 -0.000186 0.000224 -0.000027 17 H -0.001871 -0.000266 -0.000028 0.000134 0.000067 0.000023 18 O -0.033424 -0.015337 -0.003607 -0.005917 0.000162 0.000810 19 O 0.006616 0.002563 -0.000257 0.002444 0.000317 -0.000200 20 H 0.000387 0.000425 0.001100 0.000058 -0.000266 -0.000041 13 14 15 16 17 18 1 H 0.000483 -0.000383 -0.000310 0.000384 -0.000080 -0.000823 2 C 0.000666 -0.000377 -0.001514 0.001438 -0.000484 -0.003082 3 H 0.000014 -0.000017 -0.000341 0.000169 -0.000031 0.000154 4 H -0.000053 0.000023 0.000884 -0.000340 0.000030 0.000114 5 C -0.001061 0.001062 0.003104 -0.004057 0.001682 0.018819 6 H -0.000265 0.000219 0.000901 -0.000978 0.000498 0.001700 7 C 0.005016 -0.004800 -0.004145 0.003435 -0.001871 -0.033424 8 H -0.000001 -0.000735 -0.002399 0.000996 -0.000266 -0.015337 9 C -0.006755 -0.001087 0.002378 -0.000179 -0.000028 -0.003607 10 H -0.000908 0.000365 -0.000289 -0.000186 0.000134 -0.005917 11 C 0.010039 0.011195 -0.000380 0.000224 0.000067 0.000162 12 H 0.002707 0.002047 -0.000040 -0.000027 0.000023 0.000810 13 H 0.010327 -0.006129 -0.000032 0.000035 0.000000 -0.000155 14 H -0.006129 0.043753 0.000075 -0.000044 -0.000009 0.001438 15 O -0.000032 0.000075 0.000397 -0.000798 0.000553 0.000742 16 O 0.000035 -0.000044 -0.000798 0.001476 -0.000227 -0.000166 17 H 0.000000 -0.000009 0.000553 -0.000227 0.000143 -0.000592 18 O -0.000155 0.001438 0.000742 -0.000166 -0.000592 0.086779 19 O 0.000039 -0.000622 -0.000301 0.000183 0.000143 -0.001037 20 H 0.000035 -0.000123 -0.000112 0.000061 -0.000220 0.000151 19 20 1 H 0.000184 0.000110 2 C 0.000826 0.000358 3 H -0.000010 -0.000004 4 H -0.000030 -0.000046 5 C -0.005933 -0.000140 6 H -0.001102 -0.000492 7 C 0.006616 0.000387 8 H 0.002563 0.000425 9 C -0.000257 0.001100 10 H 0.002444 0.000058 11 C 0.000317 -0.000266 12 H -0.000200 -0.000041 13 H 0.000039 0.000035 14 H -0.000622 -0.000123 15 O -0.000301 -0.000112 16 O 0.000183 0.000061 17 H 0.000143 -0.000220 18 O -0.001037 0.000151 19 O 0.001112 0.001428 20 H 0.001428 -0.000759 Mulliken charges and spin densities: 1 2 1 H 0.314915 -0.002107 2 C -1.144540 0.010185 3 H 0.256139 -0.001885 4 H 0.205526 0.002637 5 C 0.855714 0.000290 6 H 0.377713 -0.002928 7 C 0.576653 -0.039668 8 H 0.343707 0.022481 9 C -0.621675 1.059594 10 H 0.392559 -0.087275 11 C -1.012829 -0.074100 12 H 0.251238 -0.001314 13 H 0.250979 0.014001 14 H 0.296457 0.045853 15 O -0.549969 -0.001630 16 O -0.379373 0.001399 17 H 0.227338 -0.000536 18 O -0.480215 0.046729 19 O -0.406806 0.006362 20 H 0.246470 0.001909 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.367961 0.008831 5 C 1.233427 -0.002638 7 C 0.920360 -0.017186 9 C -0.229116 0.972319 11 C -0.214156 -0.015559 15 O -0.549969 -0.001630 16 O -0.152035 0.000863 18 O -0.480215 0.046729 19 O -0.160336 0.008272 APT charges: 1 1 H 0.014869 2 C 0.012891 3 H 0.005772 4 H 0.001871 5 C 0.390509 6 H -0.032042 7 C 0.394673 8 H -0.030252 9 C -0.020565 10 H 0.005485 11 C 0.028908 12 H -0.004203 13 H -0.007165 14 H 0.005698 15 O -0.312373 16 O -0.337726 17 H 0.272334 18 O -0.369190 19 O -0.298323 20 H 0.278829 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.035404 5 C 0.358467 7 C 0.364421 9 C -0.015080 11 C 0.023238 15 O -0.312373 16 O -0.065393 18 O -0.369190 19 O -0.019494 Electronic spatial extent (au): = 1336.3120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9801 Y= 1.6595 Z= 0.1739 Tot= 1.9351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8190 YY= -54.1925 ZZ= -52.7044 XY= -3.1779 XZ= 0.4445 YZ= 1.2306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5804 YY= 1.0461 ZZ= 2.5343 XY= -3.1779 XZ= 0.4445 YZ= 1.2306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8069 YYY= -13.4007 ZZZ= -1.2749 XYY= 16.6373 XXY= -3.5864 XXZ= -0.1939 XZZ= 6.8965 YZZ= -4.8184 YYZ= -0.1296 XYZ= 1.8431 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1013.8338 YYYY= -571.5322 ZZZZ= -134.6127 XXXY= 1.7250 XXXZ= -7.2113 YYYX= -16.8948 YYYZ= 0.8352 ZZZX= -0.6383 ZZZY= -4.4264 XXYY= -252.5624 XXZZ= -183.8947 YYZZ= -112.5108 XXYZ= 11.7961 YYXZ= -4.5343 ZZXY= -8.6864 N-N= 5.119741236429D+02 E-N=-2.191106359159D+03 KE= 4.949963996374D+02 Exact polarizability: 89.824 -1.573 88.037 0.300 -0.768 71.941 Approx polarizability: 85.040 -2.011 92.309 -0.209 -2.681 86.694 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00097 4.35209 1.55293 1.45170 2 C(13) 0.00486 5.46438 1.94983 1.82272 3 H(1) -0.00005 -0.23854 -0.08512 -0.07957 4 H(1) 0.00082 3.65165 1.30300 1.21806 5 C(13) -0.00050 -0.55706 -0.19877 -0.18581 6 H(1) -0.00001 -0.06190 -0.02209 -0.02065 7 C(13) -0.01606 -18.05710 -6.44322 -6.02320 8 H(1) 0.01108 49.53543 17.67547 16.52324 9 C(13) 0.03845 43.21985 15.42192 14.41659 10 H(1) -0.01252 -55.94948 -19.96416 -18.66274 11 C(13) -0.02612 -29.36380 -10.47773 -9.79471 12 H(1) 0.00791 35.34112 12.61059 11.78853 13 H(1) 0.00644 28.78626 10.27165 9.60206 14 H(1) 0.02949 131.83031 47.04033 43.97386 15 O(17) 0.00003 -0.01832 -0.00654 -0.00611 16 O(17) 0.00012 -0.07004 -0.02499 -0.02336 17 H(1) 0.00000 -0.02108 -0.00752 -0.00703 18 O(17) 0.05183 -31.42077 -11.21171 -10.48084 19 O(17) 0.00443 -2.68293 -0.95734 -0.89493 20 H(1) -0.00006 -0.27650 -0.09866 -0.09223 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004829 0.002592 -0.007421 2 Atom 0.012260 -0.005395 -0.006865 3 Atom 0.003068 -0.001065 -0.002003 4 Atom 0.002938 -0.001074 -0.001864 5 Atom 0.013290 -0.005697 -0.007593 6 Atom 0.008483 -0.005154 -0.003330 7 Atom 0.008931 -0.008802 -0.000129 8 Atom 0.000260 -0.006102 0.005841 9 Atom -0.555235 0.825216 -0.269981 10 Atom -0.073393 0.009928 0.063465 11 Atom 0.002975 0.009208 -0.012183 12 Atom 0.002016 -0.007178 0.005162 13 Atom 0.017157 -0.009342 -0.007815 14 Atom 0.005399 0.003491 -0.008889 15 Atom -0.001510 -0.001454 0.002964 16 Atom 0.001893 0.000521 -0.002415 17 Atom 0.002699 -0.000922 -0.001777 18 Atom -0.069072 0.127721 -0.058649 19 Atom -0.002239 0.007461 -0.005222 20 Atom 0.001241 0.001019 -0.002260 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009087 0.002127 0.003568 2 Atom 0.005416 -0.004333 -0.000145 3 Atom 0.004368 -0.002761 -0.001739 4 Atom 0.002698 0.001039 0.000574 5 Atom 0.000109 -0.000685 -0.002232 6 Atom -0.000602 0.005687 -0.000706 7 Atom -0.000453 -0.010706 0.007235 8 Atom -0.002760 -0.014754 0.001778 9 Atom -0.015729 0.006969 -0.623690 10 Atom 0.002631 0.007119 0.023435 11 Atom 0.008355 0.007633 -0.004885 12 Atom 0.002700 0.011971 0.004894 13 Atom -0.001793 0.000691 -0.000628 14 Atom 0.011691 0.003249 0.000459 15 Atom -0.000603 0.002424 0.001041 16 Atom -0.000428 -0.000362 0.000459 17 Atom -0.002025 -0.000908 0.000533 18 Atom -0.114106 -0.061097 0.108627 19 Atom -0.010349 -0.003910 0.001518 20 Atom -0.005298 0.001965 -0.001699 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.614 -1.646 -1.539 0.1133 -0.3827 0.9169 1 H(1) Bbb -0.0050 -2.650 -0.945 -0.884 0.6763 -0.6463 -0.3534 Bcc 0.0136 7.263 2.592 2.423 0.7278 0.6602 0.1856 Baa -0.0084 -1.127 -0.402 -0.376 0.3022 -0.5066 0.8075 2 C(13) Bbb -0.0062 -0.835 -0.298 -0.278 -0.1104 0.8228 0.5575 Bcc 0.0146 1.961 0.700 0.654 0.9468 0.2576 -0.1927 Baa -0.0038 -2.044 -0.729 -0.682 -0.5380 0.8429 -0.0105 3 H(1) Bbb -0.0032 -1.699 -0.606 -0.567 0.2815 0.1914 0.9403 Bcc 0.0070 3.742 1.335 1.248 0.7946 0.5029 -0.3402 Baa -0.0024 -1.300 -0.464 -0.434 -0.4254 0.8961 -0.1269 4 H(1) Bbb -0.0021 -1.109 -0.396 -0.370 -0.2200 0.0336 0.9749 Bcc 0.0045 2.409 0.860 0.804 0.8779 0.4426 0.1829 Baa -0.0091 -1.219 -0.435 -0.407 0.0229 0.5499 0.8349 5 C(13) Bbb -0.0042 -0.568 -0.203 -0.189 -0.0267 0.8352 -0.5493 Bcc 0.0133 1.787 0.638 0.596 0.9994 0.0097 -0.0338 Baa -0.0059 -3.142 -1.121 -1.048 -0.2938 0.5260 0.7981 6 H(1) Bbb -0.0049 -2.630 -0.939 -0.877 0.2381 0.8489 -0.4718 Bcc 0.0108 5.772 2.060 1.925 0.9257 -0.0515 0.3747 Baa -0.0142 -1.907 -0.681 -0.636 -0.2575 0.7659 -0.5891 7 C(13) Bbb -0.0026 -0.349 -0.125 -0.116 0.5478 0.6179 0.5640 Bcc 0.0168 2.256 0.805 0.753 0.7960 -0.1775 -0.5787 Baa -0.0121 -6.475 -2.311 -2.160 0.7699 0.1709 0.6149 8 H(1) Bbb -0.0063 -3.377 -1.205 -1.126 -0.0523 0.9771 -0.2061 Bcc 0.0185 9.852 3.516 3.286 -0.6361 0.1265 0.7612 Baa -0.5554 -74.532 -26.595 -24.861 0.9989 0.0281 0.0370 9 C(13) Bbb -0.5523 -74.120 -26.448 -24.724 -0.0453 0.4116 0.9102 Bcc 1.1078 148.652 53.043 49.585 -0.0103 0.9109 -0.4124 Baa -0.0738 -39.370 -14.048 -13.132 0.9987 -0.0177 -0.0488 10 H(1) Bbb 0.0011 0.597 0.213 0.199 -0.0006 0.9361 -0.3518 Bcc 0.0727 38.772 13.835 12.933 0.0519 0.3513 0.9348 Baa -0.0177 -2.375 -0.848 -0.792 -0.4322 0.2893 0.8541 11 C(13) Bbb 0.0027 0.360 0.129 0.120 0.6934 -0.4989 0.5199 Bcc 0.0150 2.015 0.719 0.672 0.5765 0.8169 0.0151 Baa -0.0096 -5.133 -1.831 -1.712 0.4428 0.6805 -0.5838 12 H(1) Bbb -0.0073 -3.886 -1.387 -1.296 -0.6329 0.6984 0.3341 Bcc 0.0169 9.019 3.218 3.008 0.6351 0.2216 0.7399 Baa -0.0096 -5.148 -1.837 -1.717 0.0558 0.9509 0.3046 13 H(1) Bbb -0.0077 -4.082 -1.457 -1.362 -0.0483 -0.3021 0.9520 Bcc 0.0173 9.230 3.293 3.079 0.9973 -0.0678 0.0291 Baa -0.0103 -5.503 -1.963 -1.835 -0.4176 0.3255 0.8483 14 H(1) Bbb -0.0062 -3.282 -1.171 -1.095 -0.5318 0.6695 -0.5187 Bcc 0.0165 8.784 3.134 2.930 0.7368 0.6677 0.1065 Baa -0.0032 0.228 0.081 0.076 0.7653 0.5117 -0.3905 15 O(17) Bbb -0.0010 0.070 0.025 0.023 -0.5193 0.8493 0.0951 Bcc 0.0041 -0.298 -0.106 -0.099 0.3803 0.1300 0.9157 Baa -0.0025 0.181 0.065 0.060 0.0676 -0.1402 0.9878 16 O(17) Bbb 0.0004 -0.032 -0.011 -0.011 0.3060 0.9453 0.1132 Bcc 0.0021 -0.150 -0.053 -0.050 0.9496 -0.2946 -0.1068 Baa -0.0020 -1.086 -0.388 -0.362 -0.0501 -0.5040 0.8623 17 H(1) Bbb -0.0018 -0.942 -0.336 -0.314 0.4420 0.7630 0.4716 Bcc 0.0038 2.028 0.724 0.676 0.8956 -0.4048 -0.1845 Baa -0.1272 9.201 3.283 3.069 0.8580 0.1789 0.4816 18 O(17) Bbb -0.1058 7.656 2.732 2.554 -0.3303 -0.5260 0.7838 Bcc 0.2330 -16.856 -6.015 -5.623 -0.3935 0.8315 0.3922 Baa -0.0102 0.737 0.263 0.246 0.7731 0.4118 0.4825 19 O(17) Bbb -0.0044 0.321 0.114 0.107 -0.3265 -0.3938 0.8593 Bcc 0.0146 -1.058 -0.378 -0.353 -0.5438 0.8218 0.1700 Baa -0.0042 -2.235 -0.797 -0.746 0.7155 0.6877 -0.1230 20 H(1) Bbb -0.0030 -1.577 -0.563 -0.526 -0.1002 0.2752 0.9561 Bcc 0.0071 3.812 1.360 1.272 0.6914 -0.6718 0.2658 --------------------------------------------------------------------------------- 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 --- -0.0009 -0.0004 0.0006 5.9208 8.5637 12.6385 Low frequencies --- 56.1981 89.9535 111.2732 Diagonal vibrational polarizability: 36.8410400 22.2845147 19.3302887 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 -- 56.0938 89.9348 111.2661 Red. masses -- 2.8803 2.3265 1.3052 Frc consts -- 0.0053 0.0111 0.0095 IR Inten -- 0.4848 0.4528 0.4410 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.08 0.10 0.06 -0.05 0.26 -0.05 0.00 -0.06 2 6 -0.08 -0.03 0.03 0.02 -0.02 0.15 -0.03 0.00 -0.04 3 1 -0.16 0.00 0.04 -0.06 0.08 0.18 -0.02 -0.03 -0.04 4 1 -0.07 0.00 -0.01 0.06 -0.08 0.12 -0.05 0.03 -0.03 5 6 -0.02 -0.03 0.01 0.01 -0.03 0.03 -0.01 0.00 0.00 6 1 0.03 -0.05 0.00 0.03 -0.11 0.00 -0.01 0.02 0.00 7 6 -0.02 -0.07 0.04 0.01 0.00 0.00 0.00 -0.02 0.00 8 1 -0.03 -0.10 0.03 0.08 -0.05 -0.01 -0.03 0.00 0.01 9 6 -0.01 -0.06 0.03 -0.02 0.07 -0.10 0.01 -0.03 0.03 10 1 -0.04 -0.29 0.12 -0.08 0.22 -0.15 0.03 -0.09 0.05 11 6 -0.02 0.24 -0.15 0.02 -0.08 -0.08 -0.02 0.08 0.03 12 1 0.05 0.56 -0.14 0.14 -0.53 -0.10 0.12 -0.39 0.01 13 1 0.02 0.22 -0.02 0.01 0.13 -0.43 0.10 0.47 -0.34 14 1 -0.16 0.19 -0.46 -0.08 0.05 0.33 -0.35 0.28 0.48 15 8 -0.02 0.03 -0.05 0.00 0.02 -0.04 0.00 0.01 0.02 16 8 0.05 0.03 -0.08 0.01 -0.01 -0.15 0.01 0.02 0.04 17 1 0.03 0.03 -0.07 -0.07 0.04 -0.13 0.05 0.00 0.03 18 8 0.01 -0.08 0.08 -0.03 -0.01 0.08 0.02 -0.01 -0.03 19 8 0.10 -0.04 0.10 -0.01 0.06 0.11 0.03 -0.05 -0.05 20 1 0.11 -0.04 0.03 0.01 -0.02 0.04 0.02 -0.01 -0.04 4 5 6 A A A Frequencies -- 161.8135 192.1327 199.7707 Red. masses -- 4.9981 4.4009 1.2856 Frc consts -- 0.0771 0.0957 0.0302 IR Inten -- 14.0423 4.6872 1.2675 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.09 0.31 -0.13 0.06 -0.27 -0.29 -0.04 -0.45 2 6 -0.05 0.00 0.05 -0.08 0.05 -0.16 -0.02 -0.02 0.02 3 1 -0.33 0.10 0.08 -0.09 -0.15 -0.22 0.53 -0.06 0.02 4 1 0.05 0.00 -0.15 -0.12 0.23 -0.21 -0.29 0.02 0.49 5 6 0.06 -0.02 -0.05 0.04 0.05 0.09 -0.02 -0.03 -0.01 6 1 0.15 -0.08 -0.07 0.01 0.18 0.13 -0.06 -0.06 -0.02 7 6 0.05 -0.05 -0.01 0.08 -0.02 0.08 0.00 -0.03 -0.05 8 1 0.03 -0.07 -0.01 0.09 -0.02 0.08 0.01 -0.05 -0.06 9 6 0.07 -0.04 0.01 0.07 -0.03 0.06 0.02 0.02 -0.04 10 1 0.10 -0.07 0.02 0.03 -0.06 0.07 0.06 0.04 -0.06 11 6 0.05 0.02 0.04 0.11 -0.02 -0.04 -0.02 0.03 0.05 12 1 0.02 0.05 0.04 0.20 -0.02 -0.04 -0.12 0.04 0.05 13 1 0.08 0.04 0.08 0.08 -0.02 -0.11 0.01 0.02 0.13 14 1 0.02 0.02 0.02 0.09 -0.02 -0.06 -0.01 0.02 0.06 15 8 0.02 0.05 -0.15 0.12 0.11 0.20 0.03 0.03 0.02 16 8 0.20 0.14 0.06 -0.12 -0.04 -0.22 0.05 0.02 -0.03 17 1 0.04 -0.04 0.25 -0.36 0.23 -0.27 0.05 0.03 -0.04 18 8 0.04 -0.06 0.01 0.00 -0.02 0.04 -0.01 -0.03 0.00 19 8 -0.38 -0.06 0.00 -0.15 -0.08 0.01 -0.03 0.02 0.03 20 1 -0.46 -0.17 0.29 -0.17 -0.17 0.07 -0.02 -0.03 0.01 7 8 9 A A A Frequencies -- 204.1217 256.6469 288.9934 Red. masses -- 2.2424 3.3831 3.8672 Frc consts -- 0.0550 0.1313 0.1903 IR Inten -- 3.4508 4.5519 18.0961 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.08 -0.35 0.04 0.09 -0.19 0.03 -0.08 -0.01 2 6 0.11 0.03 -0.02 0.05 -0.02 -0.07 -0.03 -0.09 -0.09 3 1 0.49 -0.04 -0.03 0.13 -0.16 -0.11 -0.19 -0.19 -0.12 4 1 -0.05 0.04 0.28 0.04 0.01 -0.07 0.03 -0.03 -0.26 5 6 0.03 0.04 0.02 0.01 -0.01 0.08 -0.01 -0.08 0.03 6 1 0.11 0.04 0.01 0.09 0.03 0.08 -0.05 -0.04 0.04 7 6 -0.02 0.06 0.10 -0.04 0.00 0.14 -0.05 0.03 0.01 8 1 -0.09 0.11 0.12 0.02 -0.02 0.13 -0.09 0.15 0.05 9 6 -0.05 -0.10 0.13 -0.07 0.18 -0.01 -0.06 -0.06 0.10 10 1 -0.15 -0.32 0.22 -0.15 0.66 -0.18 -0.09 -0.40 0.23 11 6 0.02 -0.06 -0.11 0.00 0.00 -0.04 -0.02 -0.05 -0.03 12 1 0.25 -0.10 -0.11 0.05 -0.01 -0.05 0.10 -0.05 -0.03 13 1 -0.03 -0.01 -0.29 -0.11 -0.11 -0.09 -0.05 -0.04 -0.12 14 1 -0.08 -0.04 -0.11 0.14 -0.04 -0.07 -0.06 -0.04 -0.05 15 8 -0.07 -0.03 -0.11 -0.03 0.02 -0.02 0.08 -0.02 0.11 16 8 -0.01 0.01 -0.01 0.14 0.06 0.01 0.23 -0.03 -0.03 17 1 -0.09 -0.06 0.08 0.26 0.00 -0.02 0.48 0.01 -0.19 18 8 0.04 0.06 0.03 -0.14 0.01 0.05 -0.18 0.07 -0.06 19 8 -0.05 0.01 0.00 0.03 -0.23 -0.06 -0.03 0.20 0.01 20 1 -0.07 0.01 0.08 0.06 -0.19 -0.15 0.03 -0.04 -0.25 10 11 12 A A A Frequencies -- 302.5049 349.9212 441.2193 Red. masses -- 3.1795 3.6709 3.6930 Frc consts -- 0.1714 0.2648 0.4236 IR Inten -- 8.9612 17.9091 4.8819 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 0.25 0.07 0.28 0.16 0.14 0.21 0.21 -0.08 2 6 0.22 0.02 -0.04 0.18 0.06 0.04 0.06 -0.12 -0.03 3 1 0.16 -0.04 -0.05 0.24 0.22 0.09 0.13 -0.30 -0.09 4 1 0.38 -0.19 -0.18 0.26 -0.21 0.09 0.19 -0.32 -0.14 5 6 -0.04 0.03 0.04 -0.01 0.05 -0.12 -0.18 -0.07 0.09 6 1 -0.11 0.06 0.05 -0.08 0.02 -0.12 -0.23 -0.09 0.09 7 6 -0.04 -0.01 -0.02 -0.03 -0.04 -0.09 -0.01 -0.06 -0.03 8 1 -0.01 -0.04 -0.03 -0.13 -0.13 -0.12 0.01 0.00 -0.01 9 6 -0.12 -0.10 -0.07 0.05 -0.05 0.02 0.12 -0.03 0.05 10 1 -0.11 0.04 -0.12 0.09 -0.47 0.18 0.20 0.34 -0.10 11 6 -0.22 0.01 0.03 0.06 -0.03 -0.02 0.18 0.03 0.02 12 1 -0.35 0.07 0.03 0.11 -0.04 -0.02 0.30 0.03 0.01 13 1 -0.11 0.07 0.15 0.05 -0.02 -0.05 0.15 0.03 -0.06 14 1 -0.29 0.03 0.02 0.04 -0.02 -0.01 0.15 0.02 -0.04 15 8 0.01 0.05 0.10 0.08 0.12 0.03 -0.23 0.05 0.04 16 8 0.08 0.02 -0.09 -0.09 0.10 0.06 -0.03 0.11 -0.02 17 1 -0.09 0.09 -0.04 0.18 0.13 -0.10 0.15 0.07 -0.08 18 8 0.13 -0.02 0.01 -0.24 -0.11 0.01 0.06 -0.05 -0.06 19 8 -0.04 -0.02 0.01 0.01 -0.08 0.04 -0.01 0.09 0.00 20 1 -0.07 -0.07 0.12 0.06 -0.04 -0.15 0.00 -0.09 -0.05 13 14 15 A A A Frequencies -- 467.3540 472.8659 516.1243 Red. masses -- 1.7281 1.1967 2.8838 Frc consts -- 0.2224 0.1577 0.4526 IR Inten -- 23.6664 153.4315 13.3501 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 0.01 -0.02 0.01 0.00 0.00 -0.06 -0.13 2 6 0.00 0.01 0.01 0.00 0.04 0.00 0.03 -0.13 -0.02 3 1 0.01 0.04 0.02 -0.01 0.04 0.00 -0.01 -0.39 -0.10 4 1 -0.03 0.04 0.04 -0.02 0.06 0.01 0.03 0.05 -0.15 5 6 0.07 0.00 -0.01 0.00 0.03 0.01 0.13 -0.07 0.17 6 1 0.13 0.00 -0.02 0.01 0.02 0.00 0.31 -0.10 0.15 7 6 0.01 -0.06 0.04 0.03 0.00 0.01 0.12 -0.03 0.07 8 1 -0.04 0.02 0.06 0.05 -0.02 0.00 0.38 0.07 0.10 9 6 -0.01 -0.15 0.07 0.00 0.01 -0.03 0.00 -0.01 -0.13 10 1 -0.04 0.81 -0.30 0.00 -0.14 0.03 -0.05 -0.42 0.04 11 6 -0.03 0.00 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.00 12 1 0.06 0.10 -0.01 -0.07 -0.01 0.01 -0.32 -0.02 0.01 13 1 0.04 0.10 -0.03 0.00 0.00 0.04 0.03 0.03 0.17 14 1 -0.23 0.01 -0.16 0.00 0.00 0.04 -0.07 0.01 0.10 15 8 0.07 0.02 -0.03 -0.02 -0.01 -0.02 -0.01 0.06 -0.08 16 8 -0.06 0.01 0.03 -0.05 -0.02 0.01 -0.11 0.12 0.04 17 1 0.18 0.03 -0.11 0.66 0.02 -0.37 -0.07 0.06 0.06 18 8 -0.03 -0.02 -0.04 0.05 0.01 0.03 -0.07 0.00 -0.03 19 8 -0.01 0.07 0.00 -0.03 0.00 0.02 0.02 0.04 -0.01 20 1 0.01 -0.01 -0.08 0.02 -0.55 -0.26 0.03 0.10 -0.05 16 17 18 A A A Frequencies -- 564.2649 592.6871 688.8185 Red. masses -- 3.1880 1.1624 5.1501 Frc consts -- 0.5981 0.2406 1.4397 IR Inten -- 2.9402 85.1903 6.2088 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.22 0.00 0.00 -0.06 0.00 0.03 0.16 0.02 2 6 0.00 0.21 0.01 0.00 -0.05 -0.01 0.03 0.15 0.01 3 1 -0.01 0.15 0.00 0.00 -0.04 0.00 0.05 0.18 0.02 4 1 -0.01 0.26 0.00 0.00 -0.06 -0.01 0.02 0.14 0.04 5 6 0.00 0.11 0.12 0.00 -0.03 -0.04 0.05 0.03 0.07 6 1 -0.01 0.18 0.14 -0.02 -0.10 -0.06 0.23 0.17 0.10 7 6 0.09 0.00 -0.01 -0.02 0.02 -0.01 -0.06 -0.23 0.13 8 1 0.25 0.01 -0.01 -0.08 0.01 -0.02 -0.11 -0.04 0.19 9 6 0.08 -0.14 -0.09 -0.02 0.02 0.02 -0.10 0.23 0.08 10 1 0.10 0.02 -0.15 -0.01 0.04 0.02 -0.12 -0.15 0.23 11 6 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.04 0.04 0.00 12 1 -0.12 0.05 0.01 0.03 0.00 0.00 0.12 -0.13 -0.01 13 1 0.19 0.11 0.15 -0.04 -0.02 -0.03 -0.33 -0.21 -0.18 14 1 -0.12 0.03 0.01 0.00 -0.01 -0.02 0.32 -0.04 0.06 15 8 -0.13 -0.08 0.00 0.04 0.02 0.00 0.02 0.00 -0.02 16 8 0.11 -0.07 -0.02 -0.01 0.03 0.02 0.00 -0.03 0.01 17 1 -0.38 -0.11 0.26 -0.49 0.03 0.27 -0.09 -0.01 0.05 18 8 -0.14 -0.04 -0.03 0.02 0.02 0.00 0.06 -0.28 -0.20 19 8 0.02 0.02 0.01 0.02 0.02 0.01 0.00 0.15 -0.02 20 1 0.08 -0.35 -0.28 0.08 -0.72 -0.34 0.01 -0.10 -0.11 19 20 21 A A A Frequencies -- 857.5767 899.6332 948.5425 Red. masses -- 2.6683 2.1759 1.9234 Frc consts -- 1.1562 1.0376 1.0196 IR Inten -- 14.6672 8.8362 21.9277 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.08 -0.17 0.13 0.69 -0.17 0.00 -0.03 0.01 2 6 0.02 0.02 0.06 -0.08 0.07 0.07 0.00 -0.03 0.00 3 1 -0.13 -0.43 -0.09 0.14 -0.40 -0.08 0.00 -0.01 0.00 4 1 0.00 0.44 -0.22 0.15 -0.13 -0.20 0.00 -0.04 0.01 5 6 0.06 0.00 0.10 -0.12 -0.01 0.07 -0.02 0.02 -0.01 6 1 -0.05 -0.32 0.00 0.00 -0.31 -0.03 0.02 0.02 -0.01 7 6 -0.03 0.21 -0.18 -0.05 -0.06 0.00 -0.09 0.10 0.09 8 1 0.01 0.19 -0.18 -0.04 -0.08 -0.01 -0.27 0.26 0.14 9 6 -0.03 0.01 0.07 0.00 -0.01 -0.02 -0.02 -0.06 -0.05 10 1 0.13 0.11 0.02 0.03 -0.05 -0.02 -0.35 0.03 -0.06 11 6 -0.04 0.00 0.03 0.03 0.01 0.00 0.12 0.04 -0.06 12 1 0.24 0.03 0.02 0.00 0.00 0.00 -0.44 -0.12 -0.05 13 1 -0.18 -0.05 -0.18 0.06 0.01 0.03 0.33 0.04 0.37 14 1 -0.03 -0.04 -0.12 0.03 0.01 0.02 0.23 0.10 0.32 15 8 0.01 -0.01 -0.03 0.13 0.06 -0.11 0.03 0.02 -0.01 16 8 -0.01 0.00 0.00 0.00 -0.09 0.03 0.00 -0.02 0.01 17 1 0.10 -0.01 -0.05 -0.03 -0.05 0.02 0.02 0.01 -0.02 18 8 0.02 -0.11 -0.08 0.00 0.04 0.05 0.01 -0.03 -0.11 19 8 0.00 -0.07 0.10 0.00 0.01 -0.03 -0.01 -0.03 0.09 20 1 0.01 0.00 0.06 0.00 0.02 -0.01 0.01 0.00 0.01 22 23 24 A A A Frequencies -- 963.7660 1003.0596 1014.7304 Red. masses -- 2.1459 1.4489 8.4283 Frc consts -- 1.1744 0.8589 5.1132 IR Inten -- 11.5037 0.9797 14.8477 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.20 0.12 0.01 0.02 0.01 0.04 0.41 -0.09 2 6 -0.10 -0.04 -0.05 -0.01 -0.01 0.00 -0.02 0.17 0.03 3 1 0.21 0.22 0.04 0.02 0.02 0.00 0.04 0.03 -0.02 4 1 0.04 -0.62 0.12 0.01 -0.07 0.01 0.04 0.23 -0.11 5 6 -0.07 0.03 -0.01 0.00 0.01 0.00 0.00 -0.15 -0.02 6 1 0.02 0.23 0.04 -0.02 0.02 0.01 -0.01 -0.33 -0.07 7 6 0.14 0.06 0.03 0.05 -0.01 -0.03 -0.04 -0.27 0.01 8 1 0.35 0.24 0.08 0.11 -0.01 -0.03 -0.15 0.05 0.09 9 6 0.02 0.05 0.04 0.02 -0.10 0.05 0.01 0.02 -0.04 10 1 0.04 0.00 0.06 0.10 0.08 -0.03 0.19 -0.09 -0.01 11 6 -0.07 -0.04 0.01 -0.06 0.13 -0.04 0.00 0.00 0.02 12 1 0.10 0.08 0.01 -0.14 -0.35 -0.06 0.09 0.02 0.01 13 1 -0.09 0.03 -0.12 -0.45 -0.35 -0.07 -0.04 0.00 -0.07 14 1 -0.20 -0.04 -0.14 0.62 0.02 0.24 -0.03 -0.02 -0.06 15 8 0.01 0.04 -0.03 -0.01 0.01 0.00 0.07 -0.28 0.08 16 8 0.01 -0.06 0.01 0.00 -0.01 0.00 -0.05 0.26 -0.08 17 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 0.07 18 8 0.00 0.01 -0.12 -0.01 0.03 0.01 0.02 0.31 -0.23 19 8 -0.01 -0.05 0.11 0.00 -0.01 0.01 -0.01 -0.13 0.25 20 1 0.02 0.02 0.01 0.00 0.01 0.00 0.06 0.05 -0.01 25 26 27 A A A Frequencies -- 1022.6656 1071.7641 1127.8078 Red. masses -- 4.6348 2.8928 2.6414 Frc consts -- 2.8559 1.9578 1.9795 IR Inten -- 1.8203 9.6302 2.2134 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.50 0.00 0.02 -0.18 0.12 -0.09 -0.13 -0.11 2 6 0.12 -0.05 0.00 -0.01 -0.10 -0.03 0.03 -0.12 0.10 3 1 -0.19 -0.02 0.00 0.02 0.09 0.04 -0.12 -0.51 -0.03 4 1 -0.07 0.38 0.03 -0.05 -0.24 0.14 0.03 0.11 -0.09 5 6 0.04 0.03 0.03 -0.04 0.16 0.14 -0.06 0.25 -0.01 6 1 0.13 0.12 0.05 0.11 0.48 0.23 -0.25 0.33 0.02 7 6 -0.12 -0.18 -0.03 -0.14 0.02 -0.03 0.05 -0.07 0.01 8 1 -0.13 -0.08 -0.02 0.13 -0.01 -0.04 -0.38 -0.14 -0.01 9 6 -0.01 -0.01 -0.08 -0.09 -0.07 -0.12 0.12 0.06 0.07 10 1 0.26 -0.08 -0.07 0.17 -0.09 -0.15 0.15 0.05 0.09 11 6 0.02 0.01 0.06 0.07 0.05 0.11 -0.07 -0.05 -0.08 12 1 0.29 0.05 0.05 0.48 0.03 0.10 -0.33 -0.01 -0.08 13 1 -0.08 0.00 -0.13 -0.10 -0.02 -0.14 0.02 0.00 0.03 14 1 0.02 -0.03 -0.12 0.18 -0.03 -0.11 -0.15 0.01 0.04 15 8 -0.09 0.26 -0.04 0.11 -0.10 -0.05 0.03 -0.06 -0.02 16 8 0.04 -0.21 0.06 -0.02 0.07 -0.02 0.01 0.02 -0.01 17 1 -0.10 0.04 -0.02 0.04 -0.04 0.02 0.01 -0.04 0.02 18 8 0.01 0.17 -0.11 0.00 -0.01 0.01 -0.01 0.01 -0.03 19 8 -0.01 -0.07 0.12 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.04 0.03 -0.05 0.01 -0.03 -0.05 0.01 0.02 -0.05 28 29 30 A A A Frequencies -- 1161.6694 1177.1417 1190.6964 Red. masses -- 1.8530 2.6530 2.2473 Frc consts -- 1.4733 2.1660 1.8772 IR Inten -- 2.1921 8.2728 23.7668 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.12 0.03 0.06 -0.20 0.18 0.11 0.35 0.06 2 6 -0.04 0.01 -0.01 0.03 0.03 -0.11 -0.12 -0.02 0.02 3 1 0.07 0.06 0.01 -0.02 0.50 0.04 0.27 -0.13 0.00 4 1 0.00 -0.11 0.01 -0.13 -0.01 0.22 0.09 -0.41 -0.07 5 6 0.05 -0.04 -0.01 -0.05 -0.08 0.21 0.23 0.04 0.02 6 1 0.23 -0.01 0.00 -0.03 0.06 0.25 0.40 0.28 0.09 7 6 -0.12 0.07 0.10 -0.08 -0.03 -0.14 -0.04 -0.04 -0.14 8 1 -0.44 0.22 0.15 0.03 0.00 -0.13 -0.32 -0.20 -0.20 9 6 0.16 -0.01 -0.08 0.06 0.06 0.13 -0.05 0.02 0.04 10 1 0.71 -0.06 -0.10 0.21 0.10 0.11 -0.15 0.03 0.04 11 6 -0.09 -0.02 -0.02 -0.01 -0.05 -0.12 0.04 -0.01 -0.02 12 1 -0.03 -0.03 -0.03 -0.44 -0.01 -0.10 -0.09 0.01 -0.01 13 1 -0.14 -0.03 -0.12 0.16 0.01 0.16 0.10 0.01 0.08 14 1 -0.02 -0.04 -0.08 -0.15 0.06 0.15 -0.03 0.03 0.06 15 8 -0.01 0.00 0.02 0.06 0.01 -0.06 -0.08 0.00 0.04 16 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 17 1 0.00 0.04 -0.03 0.01 -0.05 0.03 0.00 0.06 -0.04 18 8 0.01 -0.03 0.01 0.02 0.02 0.03 0.01 0.03 0.01 19 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.01 31 32 33 A A A Frequencies -- 1266.7705 1331.1826 1361.8624 Red. masses -- 1.3301 1.2382 1.3218 Frc consts -- 1.2576 1.2928 1.4444 IR Inten -- 3.3036 6.7884 0.5424 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.06 -0.10 -0.03 0.06 -0.09 0.01 0.16 -0.08 2 6 0.01 -0.01 0.05 0.01 0.00 0.04 0.00 0.00 0.05 3 1 -0.03 -0.13 0.01 -0.02 -0.06 0.02 0.01 -0.01 0.04 4 1 0.04 0.08 -0.08 0.03 0.13 -0.09 0.02 0.16 -0.10 5 6 -0.02 0.01 -0.08 -0.03 -0.05 -0.03 0.03 -0.13 -0.02 6 1 0.35 0.15 -0.06 0.13 0.41 0.10 -0.49 0.69 0.25 7 6 -0.10 0.01 0.02 0.01 -0.06 -0.08 -0.01 0.05 0.04 8 1 0.74 -0.08 -0.03 -0.04 0.82 0.21 -0.01 -0.32 -0.08 9 6 -0.03 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.01 10 1 0.39 0.02 0.02 -0.10 0.01 0.00 0.03 -0.01 -0.01 11 6 0.02 -0.02 -0.05 0.01 0.01 0.01 -0.01 0.00 0.00 12 1 -0.11 0.02 -0.04 -0.02 -0.02 0.01 0.04 0.01 0.00 13 1 0.12 0.00 0.12 -0.03 -0.02 -0.03 0.02 0.02 0.01 14 1 -0.02 0.04 0.13 -0.03 0.00 -0.04 0.04 -0.01 0.01 15 8 -0.01 -0.01 0.03 0.00 0.00 0.00 0.02 0.02 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 -0.01 0.04 -0.02 -0.01 -0.02 0.01 0.01 -0.05 0.02 18 8 0.01 0.00 -0.01 0.00 -0.01 0.05 0.00 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.03 0.00 -0.05 0.02 0.00 -0.03 0.01 34 35 36 A A A Frequencies -- 1385.7885 1406.5510 1419.6471 Red. masses -- 1.3112 1.2428 1.2481 Frc consts -- 1.4836 1.4486 1.4820 IR Inten -- 10.8220 2.6275 33.6683 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 -0.09 -0.05 -0.05 -0.04 -0.25 -0.48 0.12 2 6 0.03 0.01 0.01 0.02 0.02 0.00 0.00 0.14 0.00 3 1 -0.12 0.00 0.01 -0.07 -0.04 -0.01 0.01 -0.47 -0.17 4 1 -0.01 0.07 0.02 0.01 -0.03 0.03 0.19 -0.46 0.06 5 6 -0.10 -0.05 0.00 -0.05 -0.02 0.00 0.00 -0.03 0.00 6 1 0.67 0.21 0.04 0.31 0.08 0.02 -0.03 0.09 0.04 7 6 0.00 0.05 -0.01 0.06 0.01 -0.02 0.00 0.01 0.00 8 1 -0.11 -0.34 -0.13 -0.21 -0.06 -0.04 0.00 0.00 0.00 9 6 0.09 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 10 1 -0.41 0.00 0.02 0.06 0.02 0.00 0.08 0.01 -0.01 11 6 0.00 0.02 0.04 -0.10 -0.04 -0.04 0.02 0.01 0.00 12 1 -0.13 -0.12 0.02 0.37 0.30 -0.02 -0.06 -0.05 0.00 13 1 -0.16 -0.08 -0.14 0.30 0.34 0.12 -0.04 -0.07 0.00 14 1 -0.13 -0.02 -0.20 0.50 -0.07 0.31 -0.09 0.02 -0.03 15 8 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 17 1 0.00 -0.02 0.01 0.02 -0.08 0.04 0.09 -0.32 0.13 18 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.06 0.07 37 38 39 A A A Frequencies -- 1426.6204 1434.6167 1447.6362 Red. masses -- 1.1488 1.7315 1.1090 Frc consts -- 1.3776 2.0996 1.3694 IR Inten -- 35.7214 11.2113 43.0493 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.18 -0.03 0.02 -0.04 0.10 0.02 0.01 0.03 2 6 0.00 -0.05 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 3 1 0.01 0.16 0.06 0.16 -0.04 -0.01 0.05 0.00 0.00 4 1 -0.08 0.17 -0.02 0.02 -0.01 -0.07 0.00 0.02 -0.02 5 6 0.00 0.02 -0.01 0.06 0.03 0.00 0.01 0.00 -0.01 6 1 0.09 -0.05 -0.03 -0.21 -0.08 -0.03 -0.06 -0.02 -0.01 7 6 0.02 0.00 0.00 -0.14 -0.02 0.00 -0.01 0.00 0.00 8 1 -0.06 -0.02 0.00 0.40 0.09 0.03 0.02 0.04 0.02 9 6 -0.03 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 10 1 0.11 -0.01 -0.01 -0.59 0.01 0.05 -0.01 0.00 0.00 11 6 0.02 0.01 0.00 -0.09 -0.03 0.02 0.00 0.00 0.00 12 1 -0.03 -0.03 0.00 0.05 0.09 0.01 0.03 -0.01 0.00 13 1 -0.02 -0.06 0.02 0.07 0.27 -0.17 0.01 0.00 0.02 14 1 -0.07 0.02 0.00 0.30 -0.12 -0.06 0.00 0.00 0.00 15 8 0.00 0.04 0.03 0.00 0.01 0.01 0.00 0.01 0.01 16 8 -0.02 0.01 -0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 17 1 0.22 -0.78 0.32 0.07 -0.22 0.09 0.02 -0.28 0.14 18 8 -0.01 0.00 -0.01 0.00 0.01 0.00 0.04 -0.02 0.03 19 8 0.02 0.01 -0.01 0.01 0.00 0.00 -0.05 -0.02 0.02 20 1 -0.05 -0.15 0.23 -0.03 -0.09 0.13 0.17 0.43 -0.82 40 41 42 A A A Frequencies -- 1478.6191 1489.2276 1491.2360 Red. masses -- 1.0778 1.0682 1.0535 Frc consts -- 1.3884 1.3958 1.3803 IR Inten -- 7.9984 12.0119 4.5622 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.08 -0.02 0.16 0.34 0.03 0.58 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.04 3 1 0.00 0.00 0.00 0.13 -0.08 -0.03 0.26 -0.38 -0.13 4 1 0.00 0.00 0.00 -0.05 0.10 0.01 -0.28 0.32 0.25 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 6 1 0.00 0.00 0.00 0.02 0.02 0.00 0.06 0.08 0.00 7 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 8 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 9 6 -0.02 -0.02 -0.01 0.05 0.00 -0.02 -0.02 0.00 0.01 10 1 0.03 0.00 -0.02 -0.18 0.00 -0.01 0.06 0.00 0.00 11 6 0.06 -0.04 0.03 -0.01 0.00 -0.04 0.00 0.00 0.01 12 1 -0.40 0.58 0.06 0.38 0.29 -0.01 -0.09 -0.08 0.00 13 1 -0.21 0.04 -0.59 -0.23 -0.43 0.23 0.06 0.10 -0.05 14 1 0.09 0.04 0.30 -0.31 0.20 0.49 0.07 -0.05 -0.12 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.04 -0.01 18 8 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 1 0.01 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 1507.1925 3004.0024 3019.3567 Red. masses -- 1.0621 1.0486 1.0815 Frc consts -- 1.4215 5.5753 5.8088 IR Inten -- 3.7274 13.9015 8.8827 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.31 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.63 0.19 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.21 0.20 -0.57 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.08 -0.02 0.00 0.00 0.00 0.01 0.00 0.05 -0.15 7 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 8 1 -0.05 -0.05 -0.01 0.00 0.02 -0.06 0.01 -0.30 0.93 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 12 1 -0.03 -0.03 0.00 0.00 -0.03 0.33 0.00 0.00 0.02 13 1 0.02 0.02 -0.01 0.20 -0.18 -0.10 0.01 -0.01 -0.01 14 1 0.01 -0.01 -0.04 0.20 0.84 -0.23 0.01 0.06 -0.02 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3056.5422 3063.7278 3072.2048 Red. masses -- 1.0839 1.0372 1.0839 Frc consts -- 5.9663 5.7361 6.0276 IR Inten -- 15.8013 13.9063 17.4305 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 0.02 0.40 -0.21 -0.23 0.01 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.05 -0.02 0.00 0.00 0.00 3 1 0.00 0.05 -0.19 -0.01 -0.19 0.65 0.00 0.00 0.01 4 1 0.03 0.01 0.02 -0.42 -0.16 -0.23 -0.01 0.00 0.00 5 6 0.00 0.02 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.04 -0.28 0.92 0.01 -0.05 0.16 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.05 0.14 0.00 -0.01 0.04 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.06 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.79 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.25 -0.18 14 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.10 -0.39 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3121.7365 3140.9833 3155.7869 Red. masses -- 1.1008 1.1009 1.1030 Frc consts -- 6.3207 6.3993 6.4722 IR Inten -- 17.5278 14.3215 14.0300 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 -0.44 0.23 0.23 0.52 -0.28 -0.30 2 6 0.00 0.00 0.00 0.01 -0.01 -0.09 -0.09 0.00 -0.01 3 1 0.00 0.00 0.00 -0.01 -0.21 0.67 -0.02 -0.02 0.05 4 1 0.00 0.00 0.00 0.37 0.14 0.18 0.61 0.24 0.34 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.03 0.10 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.04 0.11 0.00 -0.01 -0.03 0.00 0.01 0.03 11 6 -0.05 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.03 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.61 -0.50 -0.30 0.01 -0.01 0.00 -0.01 0.01 0.00 14 1 -0.03 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3186.6552 3729.4498 3794.5205 Red. masses -- 1.0884 1.0676 1.0674 Frc consts -- 6.5121 8.7489 9.0548 IR Inten -- 14.0358 68.6580 48.6209 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.35 0.92 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.05 17 1 0.00 0.00 0.00 0.04 0.04 0.07 -0.40 -0.47 -0.78 18 8 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 0.06 0.00 0.02 0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.96 0.03 -0.24 -0.09 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 832.147051396.296382010.01493 X 0.99997 -0.00134 0.00696 Y 0.00127 0.99996 0.00940 Z -0.00697 -0.00939 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10408 0.06203 0.04309 Rotational constants (GHZ): 2.16878 1.29252 0.89787 Zero-point vibrational energy 431777.2 (Joules/Mol) 103.19722 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.71 129.40 160.09 232.81 276.44 (Kelvin) 287.43 293.69 369.26 415.80 435.24 503.46 634.82 672.42 680.35 742.59 811.85 852.74 991.05 1233.86 1294.37 1364.74 1386.64 1443.18 1459.97 1471.39 1542.03 1622.66 1671.38 1693.64 1713.14 1822.60 1915.27 1959.41 1993.84 2023.71 2042.55 2052.59 2064.09 2082.82 2127.40 2142.66 2145.55 2168.51 4322.08 4344.18 4397.68 4408.02 4420.21 4491.48 4519.17 4540.47 4584.88 5365.84 5459.46 Zero-point correction= 0.164455 (Hartree/Particle) Thermal correction to Energy= 0.175527 Thermal correction to Enthalpy= 0.176471 Thermal correction to Gibbs Free Energy= 0.127570 Sum of electronic and zero-point Energies= -497.674489 Sum of electronic and thermal Energies= -497.663418 Sum of electronic and thermal Enthalpies= -497.662474 Sum of electronic and thermal Free Energies= -497.711375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.145 39.724 102.922 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.236 Vibrational 108.367 33.763 31.694 Vibration 1 0.596 1.975 4.590 Vibration 2 0.602 1.956 3.661 Vibration 3 0.607 1.940 3.247 Vibration 4 0.622 1.889 2.528 Vibration 5 0.634 1.851 2.207 Vibration 6 0.638 1.840 2.135 Vibration 7 0.640 1.834 2.096 Vibration 8 0.666 1.752 1.684 Vibration 9 0.686 1.694 1.480 Vibration 10 0.694 1.669 1.403 Vibration 11 0.727 1.575 1.167 Vibration 12 0.801 1.380 0.823 Vibration 13 0.825 1.322 0.745 Vibration 14 0.830 1.310 0.730 Vibration 15 0.871 1.214 0.619 Vibration 16 0.920 1.109 0.515 Vibration 17 0.950 1.047 0.462 Q Log10(Q) Ln(Q) Total Bot 0.209979D-58 -58.677825 -135.110686 Total V=0 0.925059D+17 16.966170 39.066049 Vib (Bot) 0.311055D-72 -72.507163 -166.953913 Vib (Bot) 1 0.368300D+01 0.566202 1.303728 Vib (Bot) 2 0.228618D+01 0.359111 0.826884 Vib (Bot) 3 0.184024D+01 0.264875 0.609897 Vib (Bot) 4 0.124867D+01 0.096449 0.222082 Vib (Bot) 5 0.104087D+01 0.017395 0.040053 Vib (Bot) 6 0.998209D+00 -0.000779 -0.001793 Vib (Bot) 7 0.975292D+00 -0.010865 -0.025018 Vib (Bot) 8 0.758047D+00 -0.120304 -0.277010 Vib (Bot) 9 0.662085D+00 -0.179086 -0.412361 Vib (Bot) 10 0.627784D+00 -0.202190 -0.465559 Vib (Bot) 11 0.527287D+00 -0.277953 -0.640010 Vib (Bot) 12 0.391423D+00 -0.407354 -0.937967 Vib (Bot) 13 0.361717D+00 -0.441631 -1.016894 Vib (Bot) 14 0.355844D+00 -0.448740 -1.033263 Vib (Bot) 15 0.313852D+00 -0.503275 -1.158833 Vib (Bot) 16 0.274297D+00 -0.561779 -1.293543 Vib (Bot) 17 0.253830D+00 -0.595457 -1.371091 Vib (V=0) 0.137035D+04 3.136832 7.222822 Vib (V=0) 1 0.421679D+01 0.624982 1.439073 Vib (V=0) 2 0.284022D+01 0.453352 1.043882 Vib (V=0) 3 0.240696D+01 0.381468 0.878364 Vib (V=0) 4 0.184506D+01 0.266011 0.612512 Vib (V=0) 5 0.165473D+01 0.218727 0.503638 Vib (V=0) 6 0.161643D+01 0.208557 0.480221 Vib (V=0) 7 0.159599D+01 0.203030 0.467495 Vib (V=0) 8 0.140809D+01 0.148632 0.342237 Vib (V=0) 9 0.132967D+01 0.123745 0.284933 Vib (V=0) 10 0.130257D+01 0.114800 0.264337 Vib (V=0) 11 0.122666D+01 0.088724 0.204293 Vib (V=0) 12 0.113499D+01 0.054992 0.126623 Vib (V=0) 13 0.111712D+01 0.048100 0.110755 Vib (V=0) 14 0.111370D+01 0.046767 0.107686 Vib (V=0) 15 0.109034D+01 0.037563 0.086491 Vib (V=0) 16 0.107030D+01 0.029504 0.067936 Vib (V=0) 17 0.106074D+01 0.025609 0.058967 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.547060D+06 5.738035 13.212314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004679 -0.000000915 -0.000001564 2 6 0.000002760 0.000002483 -0.000001160 3 1 0.000001906 -0.000002232 -0.000000253 4 1 0.000000888 -0.000000586 -0.000001951 5 6 0.000012843 -0.000007156 -0.000004950 6 1 -0.000000035 -0.000001761 -0.000001224 7 6 0.000007370 -0.000037022 -0.000012281 8 1 -0.000002158 0.000002513 0.000000919 9 6 -0.000007741 0.000010094 0.000009209 10 1 0.000002601 -0.000000329 0.000001356 11 6 -0.000003041 0.000000340 0.000000226 12 1 -0.000000905 0.000002680 0.000004066 13 1 0.000000851 0.000002333 0.000001595 14 1 0.000000074 0.000003986 0.000002687 15 8 -0.000009075 0.000009672 0.000003045 16 8 -0.000003183 -0.000010490 -0.000005364 17 1 -0.000000281 0.000003275 0.000003301 18 8 -0.000005582 0.000028161 -0.000004651 19 8 0.000000546 -0.000004479 0.000007138 20 1 -0.000002517 -0.000000567 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037022 RMS 0.000007624 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024157 RMS 0.000003843 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 --- 0.00078 0.00159 0.00186 0.00620 0.00736 Eigenvalues --- 0.01364 0.01855 0.02593 0.03993 0.04395 Eigenvalues --- 0.04477 0.04656 0.04902 0.05465 0.05598 Eigenvalues --- 0.05673 0.06684 0.07213 0.07714 0.11020 Eigenvalues --- 0.12053 0.12427 0.13273 0.13494 0.14026 Eigenvalues --- 0.14864 0.16395 0.17432 0.18953 0.19234 Eigenvalues --- 0.19935 0.21453 0.23514 0.26029 0.28622 Eigenvalues --- 0.29529 0.31303 0.31555 0.31993 0.33159 Eigenvalues --- 0.33765 0.33959 0.34163 0.34538 0.34706 Eigenvalues --- 0.35080 0.35255 0.35976 0.36120 0.37886 Eigenvalues --- 0.44054 0.50014 0.51753 0.56928 Angle between quadratic step and forces= 73.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013467 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05655 0.00000 0.00000 -0.00001 -0.00001 2.05654 R2 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.86770 0.00000 0.00000 0.00001 0.00001 2.86771 R5 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R6 2.89542 0.00001 0.00000 0.00004 0.00004 2.89546 R7 2.68855 -0.00001 0.00000 -0.00005 -0.00005 2.68850 R8 2.07389 0.00000 0.00000 0.00000 0.00000 2.07390 R9 2.80337 0.00001 0.00000 0.00006 0.00006 2.80343 R10 2.72439 -0.00002 0.00000 -0.00013 -0.00013 2.72426 R11 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 R12 2.79896 0.00000 0.00000 0.00001 0.00001 2.79897 R13 2.06361 0.00000 0.00000 -0.00001 -0.00001 2.06360 R14 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R15 2.07275 0.00000 0.00000 0.00000 0.00000 2.07274 R16 2.69341 0.00000 0.00000 0.00002 0.00002 2.69343 R17 1.82413 -0.00001 0.00000 -0.00001 -0.00001 1.82412 R18 2.69051 0.00001 0.00000 0.00004 0.00004 2.69054 R19 1.82991 0.00000 0.00000 0.00000 0.00000 1.82991 A1 1.89071 0.00000 0.00000 0.00000 0.00000 1.89071 A2 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A3 1.92566 0.00000 0.00000 0.00001 0.00001 1.92567 A4 1.89632 0.00000 0.00000 0.00000 0.00000 1.89631 A5 1.92724 0.00000 0.00000 -0.00003 -0.00003 1.92721 A6 1.92253 0.00000 0.00000 0.00003 0.00003 1.92255 A7 1.92159 0.00000 0.00000 0.00002 0.00002 1.92160 A8 1.94593 0.00000 0.00000 -0.00002 -0.00002 1.94590 A9 1.82849 0.00000 0.00000 -0.00003 -0.00003 1.82846 A10 1.91828 0.00000 0.00000 -0.00002 -0.00002 1.91826 A11 1.89259 0.00000 0.00000 0.00002 0.00002 1.89261 A12 1.95462 0.00000 0.00000 0.00005 0.00005 1.95467 A13 1.88816 0.00000 0.00000 -0.00001 -0.00001 1.88815 A14 1.97541 -0.00001 0.00000 -0.00007 -0.00007 1.97534 A15 1.95637 0.00000 0.00000 0.00005 0.00005 1.95642 A16 1.93141 0.00000 0.00000 -0.00004 -0.00004 1.93137 A17 1.74750 0.00000 0.00000 0.00004 0.00004 1.74755 A18 1.95089 0.00000 0.00000 0.00003 0.00003 1.95093 A19 2.07365 0.00000 0.00000 -0.00001 -0.00001 2.07364 A20 2.10085 0.00000 0.00000 -0.00003 -0.00003 2.10083 A21 2.08126 0.00000 0.00000 0.00001 0.00001 2.08128 A22 1.94539 0.00000 0.00000 -0.00001 -0.00001 1.94538 A23 1.94922 0.00000 0.00000 0.00001 0.00001 1.94923 A24 1.93388 0.00000 0.00000 -0.00001 -0.00001 1.93387 A25 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A26 1.85867 0.00000 0.00000 0.00001 0.00001 1.85868 A27 1.87402 0.00000 0.00000 0.00000 0.00000 1.87402 A28 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A29 1.76331 0.00000 0.00000 -0.00002 -0.00002 1.76329 A30 1.90314 0.00000 0.00000 0.00000 0.00000 1.90314 A31 1.76883 0.00000 0.00000 -0.00001 -0.00001 1.76882 D1 -1.10291 0.00000 0.00000 -0.00019 -0.00019 -1.10310 D2 1.03099 0.00000 0.00000 -0.00022 -0.00022 1.03077 D3 -3.13457 0.00000 0.00000 -0.00020 -0.00020 -3.13477 D4 3.09066 0.00000 0.00000 -0.00017 -0.00017 3.09049 D5 -1.05862 0.00000 0.00000 -0.00021 -0.00021 -1.05883 D6 1.05900 0.00000 0.00000 -0.00019 -0.00019 1.05882 D7 0.99609 0.00000 0.00000 -0.00017 -0.00017 0.99592 D8 3.12999 0.00000 0.00000 -0.00020 -0.00020 3.12978 D9 -1.03557 0.00000 0.00000 -0.00018 -0.00018 -1.03575 D10 1.00182 0.00000 0.00000 -0.00018 -0.00018 1.00163 D11 -1.14498 0.00000 0.00000 -0.00008 -0.00008 -1.14506 D12 2.91211 0.00000 0.00000 -0.00011 -0.00011 2.91199 D13 3.13762 0.00000 0.00000 -0.00020 -0.00020 3.13742 D14 0.99082 0.00000 0.00000 -0.00009 -0.00009 0.99072 D15 -1.23528 0.00000 0.00000 -0.00013 -0.00013 -1.23540 D16 -1.04071 0.00000 0.00000 -0.00016 -0.00016 -1.04086 D17 3.09568 0.00000 0.00000 -0.00005 -0.00005 3.09562 D18 0.86959 0.00000 0.00000 -0.00009 -0.00009 0.86950 D19 2.83592 0.00000 0.00000 0.00014 0.00014 2.83606 D20 0.78435 0.00000 0.00000 0.00013 0.00013 0.78448 D21 -1.33537 0.00000 0.00000 0.00012 0.00012 -1.33525 D22 -0.29847 0.00000 0.00000 -0.00010 -0.00010 -0.29856 D23 3.09437 0.00000 0.00000 0.00004 0.00004 3.09441 D24 -2.42116 0.00000 0.00000 -0.00001 -0.00001 -2.42116 D25 0.97168 0.00000 0.00000 0.00013 0.00013 0.97181 D26 1.93048 0.00000 0.00000 -0.00005 -0.00005 1.93043 D27 -0.95986 0.00000 0.00000 0.00009 0.00009 -0.95978 D28 1.19196 0.00000 0.00000 0.00000 0.00000 1.19196 D29 -3.09293 0.00000 0.00000 0.00003 0.00003 -3.09289 D30 -1.04715 0.00000 0.00000 0.00002 0.00002 -1.04713 D31 -0.67582 0.00000 0.00000 0.00008 0.00008 -0.67574 D32 -2.80404 0.00000 0.00000 0.00009 0.00009 -2.80395 D33 1.39075 0.00000 0.00000 0.00009 0.00009 1.39084 D34 2.71811 0.00000 0.00000 0.00023 0.00023 2.71833 D35 0.58988 0.00000 0.00000 0.00023 0.00023 0.59011 D36 -1.49851 0.00000 0.00000 0.00023 0.00023 -1.49828 D37 1.70001 0.00000 0.00000 0.00000 0.00000 1.70002 D38 -1.52837 0.00000 0.00000 0.00009 0.00009 -1.52829 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-4.681758D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5322 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4227 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0975 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4835 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4417 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0824 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4811 -DE/DX = 0.0 ! ! R13 R(11,12) 1.092 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0969 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4253 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9653 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4238 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3297 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9011 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3323 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6509 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4229 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1527 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0988 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.4935 -DE/DX = 0.0 ! ! A9 A(2,5,15) 104.765 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.9096 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.4375 -DE/DX = 0.0 ! ! A12 A(7,5,15) 111.9914 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.1838 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.1826 -DE/DX = 0.0 ! ! A15 A(5,7,18) 112.0915 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.6614 -DE/DX = 0.0 ! ! A17 A(8,7,18) 100.1246 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.7779 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.8114 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.3701 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.2477 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4624 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.6822 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.8032 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8024 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.4938 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.3732 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.875 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.0301 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.0418 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.3464 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.192 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.0715 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -179.5975 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.082 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.6545 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 60.6765 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.0716 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.3351 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -59.3339 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 57.3999 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -65.6028 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 166.8515 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 179.7722 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 56.7696 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -70.7761 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -59.628 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 177.3693 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 49.8237 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 162.4863 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 44.9398 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -76.511 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -17.1009 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 177.2944 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -138.7221 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 55.6731 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 110.6086 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -54.9962 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 68.2944 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -177.2116 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -59.9975 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) -38.7216 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -160.6597 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 79.6841 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) 155.736 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 33.7979 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -85.8584 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 97.4036 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 19 hours 7 minutes 21.2 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 19:20:39 2017.