Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9491213/Gau-48465.inp" -scrdir="/scratch/9491213/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 48470. 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 2-Apr-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=2-ma-14-f04-avtz.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; ---- M004 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.98863 -1.00018 -0.43251 1 -2.17013 -0.90405 -1.50928 1 -1.69457 -2.03324 -0.21721 1 -2.92577 -0.79567 0.09677 6 -0.90113 -0.0272 0.02654 6 0.44814 -0.36751 -0.67 1 0.30469 -0.22862 -1.75769 1 0.64149 -1.43728 -0.5154 6 1.62894 0.42502 -0.19882 1 0.01768 0.2338 1.74555 1 1.60562 1.50773 -0.31503 6 2.94932 -0.21768 0.07761 1 3.48001 -0.48484 -0.85569 1 3.61757 0.44424 0.64106 1 2.83328 -1.15288 0.64249 6 -1.33211 1.42462 -0.2381 1 -0.59692 2.13925 0.15004 1 -1.4556 1.61402 -1.31195 1 -2.28668 1.62412 0.26067 8 -0.77473 -0.24362 1.44466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 estimate D2E/DX2 ! ! R2 R(1,3) 1.0955 estimate D2E/DX2 ! ! R3 R(1,4) 1.0955 estimate D2E/DX2 ! ! R4 R(1,5) 1.5297 estimate D2E/DX2 ! ! R5 R(5,6) 1.5561 estimate D2E/DX2 ! ! R6 R(5,16) 1.5374 estimate D2E/DX2 ! ! R7 R(5,20) 1.4401 estimate D2E/DX2 ! ! R8 R(6,7) 1.1059 estimate D2E/DX2 ! ! R9 R(6,8) 1.098 estimate D2E/DX2 ! ! R10 R(6,9) 1.4981 estimate D2E/DX2 ! ! R11 R(9,11) 1.0892 estimate D2E/DX2 ! ! R12 R(9,12) 1.4943 estimate D2E/DX2 ! ! R13 R(10,20) 0.9728 estimate D2E/DX2 ! ! R14 R(12,13) 1.1064 estimate D2E/DX2 ! ! R15 R(12,14) 1.0964 estimate D2E/DX2 ! ! R16 R(12,15) 1.0987 estimate D2E/DX2 ! ! R17 R(16,17) 1.0963 estimate D2E/DX2 ! ! R18 R(16,18) 1.0974 estimate D2E/DX2 ! ! R19 R(16,19) 1.0954 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6754 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.455 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.8981 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.102 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.488 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.1454 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.0587 estimate D2E/DX2 ! ! A8 A(1,5,16) 110.4694 estimate D2E/DX2 ! ! A9 A(1,5,20) 105.2078 estimate D2E/DX2 ! ! A10 A(6,5,16) 111.8719 estimate D2E/DX2 ! ! A11 A(6,5,20) 109.3786 estimate D2E/DX2 ! ! A12 A(16,5,20) 109.6357 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.477 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.6213 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.2737 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4798 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.1904 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4093 estimate D2E/DX2 ! ! A19 A(6,9,11) 118.3872 estimate D2E/DX2 ! ! A20 A(6,9,12) 121.8104 estimate D2E/DX2 ! ! A21 A(11,9,12) 117.7887 estimate D2E/DX2 ! ! A22 A(9,12,13) 111.8174 estimate D2E/DX2 ! ! A23 A(9,12,14) 111.9598 estimate D2E/DX2 ! ! A24 A(9,12,15) 111.5853 estimate D2E/DX2 ! ! A25 A(13,12,14) 106.6744 estimate D2E/DX2 ! ! A26 A(13,12,15) 106.1902 estimate D2E/DX2 ! ! A27 A(14,12,15) 108.3021 estimate D2E/DX2 ! ! A28 A(5,16,17) 111.5089 estimate D2E/DX2 ! ! A29 A(5,16,18) 111.2829 estimate D2E/DX2 ! ! A30 A(5,16,19) 109.7497 estimate D2E/DX2 ! ! A31 A(17,16,18) 108.0242 estimate D2E/DX2 ! ! A32 A(17,16,19) 107.7272 estimate D2E/DX2 ! ! A33 A(18,16,19) 108.4258 estimate D2E/DX2 ! ! A34 A(5,20,10) 107.5966 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -62.9351 estimate D2E/DX2 ! ! D2 D(2,1,5,16) 61.0939 estimate D2E/DX2 ! ! D3 D(2,1,5,20) 179.3345 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 57.6333 estimate D2E/DX2 ! ! D5 D(3,1,5,16) -178.3377 estimate D2E/DX2 ! ! D6 D(3,1,5,20) -60.0971 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 176.9986 estimate D2E/DX2 ! ! D8 D(4,1,5,16) -58.9724 estimate D2E/DX2 ! ! D9 D(4,1,5,20) 59.2681 estimate D2E/DX2 ! ! D10 D(1,5,6,7) 62.7322 estimate D2E/DX2 ! ! D11 D(1,5,6,8) -51.6018 estimate D2E/DX2 ! ! D12 D(1,5,6,9) -173.9828 estimate D2E/DX2 ! ! D13 D(16,5,6,7) -60.4799 estimate D2E/DX2 ! ! D14 D(16,5,6,8) -174.8139 estimate D2E/DX2 ! ! D15 D(16,5,6,9) 62.8051 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 177.8487 estimate D2E/DX2 ! ! D17 D(20,5,6,8) 63.5147 estimate D2E/DX2 ! ! D18 D(20,5,6,9) -58.8663 estimate D2E/DX2 ! ! D19 D(1,5,16,17) 175.9026 estimate D2E/DX2 ! ! D20 D(1,5,16,18) -63.4046 estimate D2E/DX2 ! ! D21 D(1,5,16,19) 56.6132 estimate D2E/DX2 ! ! D22 D(6,5,16,17) -61.118 estimate D2E/DX2 ! ! D23 D(6,5,16,18) 59.5749 estimate D2E/DX2 ! ! D24 D(6,5,16,19) 179.5926 estimate D2E/DX2 ! ! D25 D(20,5,16,17) 60.4054 estimate D2E/DX2 ! ! D26 D(20,5,16,18) -178.9018 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -58.8841 estimate D2E/DX2 ! ! D28 D(1,5,20,10) 169.6045 estimate D2E/DX2 ! ! D29 D(6,5,20,10) 51.4149 estimate D2E/DX2 ! ! D30 D(16,5,20,10) -71.595 estimate D2E/DX2 ! ! D31 D(5,6,9,11) -60.5466 estimate D2E/DX2 ! ! D32 D(5,6,9,12) 135.9565 estimate D2E/DX2 ! ! D33 D(7,6,9,11) 61.2887 estimate D2E/DX2 ! ! D34 D(7,6,9,12) -102.2082 estimate D2E/DX2 ! ! D35 D(8,6,9,11) 178.0344 estimate D2E/DX2 ! ! D36 D(8,6,9,12) 14.5375 estimate D2E/DX2 ! ! D37 D(6,9,12,13) 74.496 estimate D2E/DX2 ! ! D38 D(6,9,12,14) -165.8566 estimate D2E/DX2 ! ! D39 D(6,9,12,15) -44.279 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -89.0953 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 30.5522 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 152.1297 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988627 -1.000184 -0.432512 2 1 0 -2.170131 -0.904054 -1.509277 3 1 0 -1.694573 -2.033242 -0.217209 4 1 0 -2.925770 -0.795671 0.096771 5 6 0 -0.901133 -0.027197 0.026544 6 6 0 0.448136 -0.367507 -0.669998 7 1 0 0.304692 -0.228619 -1.757686 8 1 0 0.641493 -1.437284 -0.515403 9 6 0 1.628940 0.425015 -0.198817 10 1 0 0.017682 0.233803 1.745546 11 1 0 1.605616 1.507725 -0.315032 12 6 0 2.949317 -0.217682 0.077613 13 1 0 3.480009 -0.484838 -0.855688 14 1 0 3.617571 0.444243 0.641063 15 1 0 2.833277 -1.152885 0.642489 16 6 0 -1.332105 1.424623 -0.238100 17 1 0 -0.596921 2.139250 0.150037 18 1 0 -1.455604 1.614018 -1.311953 19 1 0 -2.286684 1.624122 0.260674 20 8 0 -0.774728 -0.243623 1.444661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096179 0.000000 3 H 1.095460 1.780635 0.000000 4 H 1.095538 1.778237 1.773700 0.000000 5 C 1.529732 2.176690 2.170986 2.166712 0.000000 6 C 2.528734 2.801356 2.751526 3.486331 1.556120 7 H 2.758752 2.577337 3.102708 3.767817 2.162883 8 H 2.667482 3.029414 2.429257 3.675839 2.159108 9 C 3.895202 4.232809 4.133897 4.724704 2.580030 10 H 3.208105 4.083518 3.453074 3.527348 1.966548 11 H 4.384289 4.636719 4.841411 5.099870 2.959130 12 C 5.025518 5.403524 4.994887 5.903481 3.855497 13 H 5.509141 5.703245 5.438889 6.483656 4.492457 14 H 5.887987 6.319760 5.923971 6.681987 4.584602 15 H 4.942641 5.452165 4.692071 5.795863 3.948719 16 C 2.519624 2.782250 3.476874 2.753473 1.537386 17 H 3.483139 3.806575 4.330058 3.747017 2.191184 18 H 2.809196 2.624914 3.815505 3.154757 2.189201 19 H 2.730628 3.088363 3.735677 2.508125 2.168276 20 O 2.360024 3.333027 2.609725 2.597796 1.440095 6 7 8 9 10 6 C 0.000000 7 H 1.105862 0.000000 8 H 1.098048 1.765665 0.000000 9 C 1.498132 2.147311 2.131534 0.000000 10 H 2.526206 3.545256 2.879855 2.532442 0.000000 11 H 2.232097 2.605484 3.105279 1.089179 2.896618 12 C 2.614819 3.219081 2.676780 1.494279 3.402987 13 H 3.039819 3.310874 3.013324 2.164664 4.389826 14 H 3.524647 4.145106 3.706022 2.158801 3.771388 15 H 2.833432 3.606778 2.495098 2.155920 3.326742 16 C 2.562718 2.778751 3.487477 3.125467 2.678587 17 H 2.836976 3.171611 3.842925 2.831035 2.560100 18 H 2.821839 2.587012 3.787183 3.488153 3.663859 19 H 3.508843 3.771161 4.306823 4.120813 3.073749 20 O 2.445920 3.379408 2.696731 2.987594 0.972821 11 12 13 14 15 11 H 0.000000 12 C 2.221876 0.000000 13 H 2.788542 1.106371 0.000000 14 H 2.468415 1.096442 1.767025 0.000000 15 H 3.082668 1.098706 1.763259 1.779308 0.000000 16 C 2.939903 4.596457 5.213818 5.121852 4.976886 17 H 2.338008 4.258659 4.951634 4.569037 4.779845 18 H 3.221214 4.968838 5.382718 5.560553 5.465354 19 H 3.936367 5.553509 6.240891 6.032996 5.837084 20 O 3.439444 3.967115 4.842786 4.517878 3.806302 16 17 18 19 20 16 C 0.000000 17 H 1.096284 0.000000 18 H 1.097398 1.774999 0.000000 19 H 1.095352 1.769999 1.778750 0.000000 20 O 2.434214 2.717674 3.393132 2.678863 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.988627 -1.000184 -0.432512 2 1 0 -2.170131 -0.904054 -1.509277 3 1 0 -1.694573 -2.033242 -0.217209 4 1 0 -2.925770 -0.795671 0.096771 5 6 0 -0.901133 -0.027197 0.026544 6 6 0 0.448136 -0.367507 -0.669998 7 1 0 0.304692 -0.228619 -1.757686 8 1 0 0.641493 -1.437284 -0.515403 9 6 0 1.628940 0.425015 -0.198817 10 1 0 0.017682 0.233803 1.745546 11 1 0 1.605616 1.507725 -0.315032 12 6 0 2.949317 -0.217682 0.077613 13 1 0 3.480009 -0.484838 -0.855688 14 1 0 3.617571 0.444243 0.641063 15 1 0 2.833277 -1.152885 0.642489 16 6 0 -1.332105 1.424623 -0.238100 17 1 0 -0.596921 2.139250 0.150037 18 1 0 -1.455604 1.614018 -1.311953 19 1 0 -2.286684 1.624122 0.260674 20 8 0 -0.774728 -0.243623 1.444661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2892320 1.4793860 1.4395916 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 324.4000397312 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 = 324.3880443178 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.03D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 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) = -311.660248318 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0071 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.24326 -10.34692 -10.30108 -10.28799 -10.28598 Alpha occ. eigenvalues -- -10.27352 -10.27077 -1.11455 -0.90540 -0.86489 Alpha occ. eigenvalues -- -0.78916 -0.78645 -0.68592 -0.65058 -0.58638 Alpha occ. eigenvalues -- -0.54927 -0.53942 -0.52453 -0.49936 -0.49410 Alpha occ. eigenvalues -- -0.47405 -0.46359 -0.46109 -0.44404 -0.43143 Alpha occ. eigenvalues -- -0.42306 -0.39836 -0.35519 -0.27601 Alpha virt. eigenvalues -- 0.02859 0.03588 0.03679 0.04128 0.05279 Alpha virt. eigenvalues -- 0.05424 0.05540 0.05891 0.06278 0.07521 Alpha virt. eigenvalues -- 0.07790 0.08103 0.08639 0.10700 0.10942 Alpha virt. eigenvalues -- 0.11416 0.11984 0.12175 0.12701 0.13110 Alpha virt. eigenvalues -- 0.13430 0.13697 0.13944 0.14423 0.14581 Alpha virt. eigenvalues -- 0.14951 0.15334 0.15653 0.16686 0.16917 Alpha virt. eigenvalues -- 0.17576 0.18310 0.18545 0.18931 0.20348 Alpha virt. eigenvalues -- 0.21125 0.21576 0.22373 0.22830 0.23475 Alpha virt. eigenvalues -- 0.23831 0.24321 0.24481 0.25026 0.25846 Alpha virt. eigenvalues -- 0.26287 0.26966 0.27265 0.27585 0.28841 Alpha virt. eigenvalues -- 0.29570 0.29919 0.30442 0.30825 0.31215 Alpha virt. eigenvalues -- 0.31804 0.32193 0.32753 0.33204 0.33808 Alpha virt. eigenvalues -- 0.34614 0.35015 0.35407 0.35811 0.35904 Alpha virt. eigenvalues -- 0.36881 0.37326 0.37588 0.37942 0.38426 Alpha virt. eigenvalues -- 0.38838 0.39109 0.39363 0.40175 0.40394 Alpha virt. eigenvalues -- 0.40549 0.41073 0.41585 0.41807 0.42439 Alpha virt. eigenvalues -- 0.42637 0.42947 0.43474 0.44264 0.44436 Alpha virt. eigenvalues -- 0.44942 0.45358 0.45678 0.46052 0.46785 Alpha virt. eigenvalues -- 0.47239 0.47485 0.48017 0.49153 0.49501 Alpha virt. eigenvalues -- 0.50204 0.51288 0.51712 0.51916 0.52164 Alpha virt. eigenvalues -- 0.52725 0.53494 0.53861 0.54720 0.54918 Alpha virt. eigenvalues -- 0.55077 0.55735 0.56080 0.56394 0.57207 Alpha virt. eigenvalues -- 0.57797 0.58461 0.58993 0.59820 0.60544 Alpha virt. eigenvalues -- 0.61268 0.62311 0.62505 0.62870 0.63777 Alpha virt. eigenvalues -- 0.64483 0.65474 0.65995 0.66951 0.68008 Alpha virt. eigenvalues -- 0.68405 0.69891 0.70664 0.71855 0.72135 Alpha virt. eigenvalues -- 0.72519 0.73701 0.74282 0.74899 0.75739 Alpha virt. eigenvalues -- 0.76703 0.76995 0.77776 0.77947 0.79141 Alpha virt. eigenvalues -- 0.79745 0.80179 0.80718 0.81149 0.81509 Alpha virt. eigenvalues -- 0.82308 0.82896 0.83490 0.84164 0.85007 Alpha virt. eigenvalues -- 0.85387 0.86227 0.86454 0.87439 0.88173 Alpha virt. eigenvalues -- 0.88421 0.88844 0.89585 0.89769 0.90833 Alpha virt. eigenvalues -- 0.91115 0.92085 0.92639 0.93170 0.93684 Alpha virt. eigenvalues -- 0.94593 0.95752 0.96172 0.96588 0.97872 Alpha virt. eigenvalues -- 0.98127 0.99250 0.99406 0.99549 1.00065 Alpha virt. eigenvalues -- 1.00843 1.01364 1.02092 1.03146 1.03729 Alpha virt. eigenvalues -- 1.04417 1.05612 1.06388 1.06810 1.07334 Alpha virt. eigenvalues -- 1.08491 1.08906 1.09148 1.10103 1.10413 Alpha virt. eigenvalues -- 1.11209 1.12026 1.12853 1.13209 1.13463 Alpha virt. eigenvalues -- 1.15201 1.15625 1.16561 1.17032 1.17091 Alpha virt. eigenvalues -- 1.18435 1.19195 1.19439 1.20383 1.21099 Alpha virt. eigenvalues -- 1.21395 1.22358 1.22883 1.23735 1.24729 Alpha virt. eigenvalues -- 1.25962 1.26919 1.27429 1.28246 1.28806 Alpha virt. eigenvalues -- 1.29159 1.31873 1.32591 1.33083 1.33740 Alpha virt. eigenvalues -- 1.33999 1.35183 1.36237 1.36559 1.37252 Alpha virt. eigenvalues -- 1.38125 1.38919 1.39518 1.40417 1.41131 Alpha virt. eigenvalues -- 1.41820 1.42702 1.44265 1.44965 1.45085 Alpha virt. eigenvalues -- 1.45408 1.46674 1.47515 1.48442 1.49207 Alpha virt. eigenvalues -- 1.50627 1.51214 1.52200 1.53515 1.54440 Alpha virt. eigenvalues -- 1.54968 1.55335 1.55877 1.56888 1.57315 Alpha virt. eigenvalues -- 1.57952 1.58845 1.59598 1.59689 1.59979 Alpha virt. eigenvalues -- 1.60461 1.61734 1.61893 1.62218 1.63755 Alpha virt. eigenvalues -- 1.64089 1.64697 1.65557 1.66053 1.66584 Alpha virt. eigenvalues -- 1.67663 1.68604 1.69253 1.69915 1.71173 Alpha virt. eigenvalues -- 1.71762 1.71905 1.72570 1.73816 1.74290 Alpha virt. eigenvalues -- 1.75107 1.75841 1.76763 1.77137 1.78393 Alpha virt. eigenvalues -- 1.78827 1.80023 1.81096 1.81425 1.82014 Alpha virt. eigenvalues -- 1.82827 1.85246 1.85880 1.86441 1.87934 Alpha virt. eigenvalues -- 1.88564 1.89283 1.89901 1.91289 1.91863 Alpha virt. eigenvalues -- 1.93332 1.93442 1.95950 1.96657 1.98080 Alpha virt. eigenvalues -- 1.98201 1.99592 2.00191 2.01550 2.02255 Alpha virt. eigenvalues -- 2.03486 2.05118 2.05811 2.06255 2.06668 Alpha virt. eigenvalues -- 2.08091 2.09020 2.09278 2.10879 2.11442 Alpha virt. eigenvalues -- 2.12242 2.14208 2.15473 2.16290 2.16911 Alpha virt. eigenvalues -- 2.17561 2.18982 2.20119 2.21126 2.22710 Alpha virt. eigenvalues -- 2.23849 2.24079 2.26582 2.27717 2.28248 Alpha virt. eigenvalues -- 2.29869 2.31548 2.33667 2.35829 2.36232 Alpha virt. eigenvalues -- 2.38652 2.39863 2.42648 2.44958 2.45657 Alpha virt. eigenvalues -- 2.48077 2.49575 2.51462 2.52270 2.55018 Alpha virt. eigenvalues -- 2.62763 2.63466 2.64528 2.66292 2.69975 Alpha virt. eigenvalues -- 2.71359 2.73367 2.79930 2.83238 2.87566 Alpha virt. eigenvalues -- 2.89105 2.89879 2.93977 2.95473 2.97252 Alpha virt. eigenvalues -- 3.02747 3.04621 3.05099 3.08340 3.09579 Alpha virt. eigenvalues -- 3.12449 3.13016 3.16479 3.17571 3.21450 Alpha virt. eigenvalues -- 3.23572 3.26151 3.28241 3.29142 3.30345 Alpha virt. eigenvalues -- 3.31581 3.32991 3.33803 3.35327 3.37364 Alpha virt. eigenvalues -- 3.37504 3.38993 3.41711 3.42586 3.43703 Alpha virt. eigenvalues -- 3.44747 3.45925 3.47273 3.48479 3.49333 Alpha virt. eigenvalues -- 3.50323 3.50610 3.51007 3.52358 3.54250 Alpha virt. eigenvalues -- 3.55912 3.56189 3.57689 3.58231 3.58985 Alpha virt. eigenvalues -- 3.59195 3.61268 3.61894 3.63218 3.64388 Alpha virt. eigenvalues -- 3.64859 3.67272 3.68392 3.68732 3.70195 Alpha virt. eigenvalues -- 3.70751 3.71797 3.73507 3.74067 3.75406 Alpha virt. eigenvalues -- 3.76336 3.78240 3.78935 3.79628 3.81716 Alpha virt. eigenvalues -- 3.82397 3.82705 3.83980 3.84287 3.85546 Alpha virt. eigenvalues -- 3.86996 3.88069 3.90705 3.91044 3.93051 Alpha virt. eigenvalues -- 3.93507 3.95605 3.95847 3.96859 3.97489 Alpha virt. eigenvalues -- 3.98306 3.99657 4.01957 4.03111 4.05155 Alpha virt. eigenvalues -- 4.05872 4.05974 4.07009 4.08344 4.10016 Alpha virt. eigenvalues -- 4.11146 4.12004 4.13820 4.15965 4.17076 Alpha virt. eigenvalues -- 4.17561 4.18386 4.20502 4.22590 4.23369 Alpha virt. eigenvalues -- 4.25479 4.26413 4.27421 4.29994 4.32074 Alpha virt. eigenvalues -- 4.34438 4.36381 4.37131 4.37743 4.38403 Alpha virt. eigenvalues -- 4.40674 4.42279 4.43661 4.44188 4.45261 Alpha virt. eigenvalues -- 4.48961 4.49737 4.50184 4.52813 4.54022 Alpha virt. eigenvalues -- 4.55479 4.56002 4.56587 4.58385 4.59577 Alpha virt. eigenvalues -- 4.61044 4.62613 4.63995 4.65172 4.66569 Alpha virt. eigenvalues -- 4.68605 4.69685 4.72243 4.73188 4.76871 Alpha virt. eigenvalues -- 4.77028 4.77258 4.80527 4.81687 4.82438 Alpha virt. eigenvalues -- 4.85341 4.86012 4.87481 4.87807 4.91969 Alpha virt. eigenvalues -- 4.92788 4.93254 4.94366 4.95944 4.97015 Alpha virt. eigenvalues -- 4.99080 4.99734 5.01703 5.03558 5.06001 Alpha virt. eigenvalues -- 5.07207 5.07767 5.09751 5.11664 5.13623 Alpha virt. eigenvalues -- 5.15087 5.16043 5.16712 5.17948 5.19934 Alpha virt. eigenvalues -- 5.20656 5.21257 5.23625 5.25481 5.26746 Alpha virt. eigenvalues -- 5.27554 5.29293 5.30670 5.31800 5.34431 Alpha virt. eigenvalues -- 5.35220 5.36269 5.36842 5.40670 5.41897 Alpha virt. eigenvalues -- 5.44614 5.47810 5.48163 5.50323 5.52762 Alpha virt. eigenvalues -- 5.54556 5.55850 5.58807 5.61647 5.63053 Alpha virt. eigenvalues -- 5.63781 5.72913 5.74677 5.76799 5.80483 Alpha virt. eigenvalues -- 5.82957 5.84588 5.87349 5.88537 5.92550 Alpha virt. eigenvalues -- 5.93724 5.95077 5.98345 6.00066 6.03887 Alpha virt. eigenvalues -- 6.05757 6.06241 6.11025 6.32537 6.38252 Alpha virt. eigenvalues -- 6.46595 6.50882 6.54460 6.57279 6.58481 Alpha virt. eigenvalues -- 6.62721 6.66522 6.67297 6.74490 6.75720 Alpha virt. eigenvalues -- 6.80222 7.02708 7.05401 7.18879 7.23624 Alpha virt. eigenvalues -- 7.36533 7.53541 7.64415 7.93506 8.27186 Alpha virt. eigenvalues -- 16.01420 16.33027 16.97678 17.23250 17.81499 Alpha virt. eigenvalues -- 18.26455 19.41641 Beta occ. eigenvalues -- -19.24303 -10.34619 -10.29016 -10.28873 -10.28669 Beta occ. eigenvalues -- -10.27354 -10.27079 -1.11369 -0.89620 -0.85401 Beta occ. eigenvalues -- -0.78699 -0.78602 -0.67171 -0.64070 -0.58337 Beta occ. eigenvalues -- -0.54054 -0.53577 -0.51842 -0.49516 -0.48556 Beta occ. eigenvalues -- -0.47062 -0.46218 -0.45896 -0.44230 -0.42713 Beta occ. eigenvalues -- -0.42071 -0.39543 -0.35318 Beta virt. eigenvalues -- 0.00852 0.03262 0.03761 0.03920 0.04430 Beta virt. eigenvalues -- 0.05467 0.05616 0.05847 0.06242 0.06461 Beta virt. eigenvalues -- 0.07707 0.08068 0.08364 0.08894 0.10832 Beta virt. eigenvalues -- 0.11185 0.11598 0.12091 0.12373 0.12907 Beta virt. eigenvalues -- 0.13273 0.13722 0.13832 0.14101 0.14563 Beta virt. eigenvalues -- 0.14709 0.15141 0.15560 0.15942 0.16829 Beta virt. eigenvalues -- 0.17042 0.17883 0.18540 0.18693 0.19060 Beta virt. eigenvalues -- 0.20580 0.21367 0.21752 0.22596 0.23039 Beta virt. eigenvalues -- 0.23718 0.23892 0.24498 0.24661 0.25213 Beta virt. eigenvalues -- 0.25924 0.26529 0.27320 0.27465 0.27646 Beta virt. eigenvalues -- 0.28989 0.29745 0.30214 0.30550 0.30991 Beta virt. eigenvalues -- 0.31553 0.31971 0.32307 0.33116 0.33552 Beta virt. eigenvalues -- 0.33891 0.34769 0.35092 0.35691 0.35947 Beta virt. eigenvalues -- 0.36039 0.36914 0.37537 0.37680 0.38114 Beta virt. eigenvalues -- 0.38467 0.39072 0.39417 0.39624 0.40359 Beta virt. eigenvalues -- 0.40530 0.40741 0.41208 0.41731 0.41963 Beta virt. eigenvalues -- 0.42543 0.42790 0.43096 0.43521 0.44281 Beta virt. eigenvalues -- 0.44648 0.45013 0.45717 0.45836 0.46224 Beta virt. eigenvalues -- 0.46867 0.47371 0.47852 0.48094 0.49314 Beta virt. eigenvalues -- 0.49579 0.50360 0.51322 0.51812 0.52144 Beta virt. eigenvalues -- 0.52332 0.52793 0.53405 0.53943 0.54820 Beta virt. eigenvalues -- 0.55142 0.55219 0.55868 0.56226 0.56437 Beta virt. eigenvalues -- 0.57325 0.57837 0.58550 0.59037 0.59845 Beta virt. eigenvalues -- 0.60704 0.61386 0.62458 0.62714 0.62895 Beta virt. eigenvalues -- 0.63837 0.64618 0.65529 0.66101 0.66927 Beta virt. eigenvalues -- 0.68045 0.68461 0.69883 0.70918 0.71832 Beta virt. eigenvalues -- 0.72064 0.72744 0.73830 0.74365 0.75024 Beta virt. eigenvalues -- 0.75997 0.76744 0.77121 0.77790 0.78033 Beta virt. eigenvalues -- 0.79279 0.79876 0.80242 0.80778 0.81274 Beta virt. eigenvalues -- 0.81540 0.82302 0.82972 0.83673 0.84248 Beta virt. eigenvalues -- 0.85126 0.85463 0.86293 0.86451 0.87506 Beta virt. eigenvalues -- 0.88221 0.88471 0.88894 0.89628 0.89916 Beta virt. eigenvalues -- 0.90971 0.91162 0.92241 0.92652 0.93192 Beta virt. eigenvalues -- 0.93685 0.94821 0.95824 0.96152 0.96769 Beta virt. eigenvalues -- 0.97871 0.98160 0.99399 0.99519 0.99617 Beta virt. eigenvalues -- 1.00171 1.00861 1.01400 1.02224 1.03156 Beta virt. eigenvalues -- 1.03806 1.04535 1.05645 1.06617 1.06879 Beta virt. eigenvalues -- 1.07343 1.08594 1.08942 1.09157 1.10116 Beta virt. eigenvalues -- 1.10411 1.11236 1.12102 1.12851 1.13238 Beta virt. eigenvalues -- 1.13426 1.15285 1.15855 1.16616 1.17052 Beta virt. eigenvalues -- 1.17299 1.18464 1.19186 1.19718 1.20391 Beta virt. eigenvalues -- 1.21215 1.21501 1.22455 1.22943 1.23721 Beta virt. eigenvalues -- 1.24814 1.25977 1.26928 1.27458 1.28267 Beta virt. eigenvalues -- 1.28992 1.29190 1.31958 1.32594 1.33080 Beta virt. eigenvalues -- 1.33805 1.34042 1.35159 1.36212 1.36645 Beta virt. eigenvalues -- 1.37343 1.38140 1.39152 1.39536 1.40419 Beta virt. eigenvalues -- 1.41212 1.41889 1.42777 1.44309 1.44979 Beta virt. eigenvalues -- 1.45240 1.45521 1.46859 1.47559 1.48519 Beta virt. eigenvalues -- 1.49356 1.50733 1.51323 1.52485 1.53600 Beta virt. eigenvalues -- 1.54694 1.55103 1.55396 1.55951 1.56961 Beta virt. eigenvalues -- 1.57444 1.58115 1.58941 1.59631 1.59761 Beta virt. eigenvalues -- 1.60087 1.60584 1.61870 1.62043 1.62288 Beta virt. eigenvalues -- 1.63942 1.64160 1.64774 1.65617 1.66214 Beta virt. eigenvalues -- 1.66931 1.67770 1.68647 1.69343 1.70067 Beta virt. eigenvalues -- 1.71554 1.71876 1.72170 1.72755 1.74073 Beta virt. eigenvalues -- 1.74332 1.75156 1.75934 1.76895 1.77233 Beta virt. eigenvalues -- 1.78473 1.78956 1.80145 1.81214 1.81500 Beta virt. eigenvalues -- 1.82293 1.82962 1.85420 1.85991 1.86805 Beta virt. eigenvalues -- 1.88030 1.88633 1.89504 1.90057 1.91453 Beta virt. eigenvalues -- 1.91924 1.93510 1.93639 1.96188 1.96906 Beta virt. eigenvalues -- 1.98132 1.98271 1.99625 2.00286 2.01657 Beta virt. eigenvalues -- 2.02583 2.03680 2.05356 2.05866 2.06525 Beta virt. eigenvalues -- 2.06737 2.08318 2.09067 2.09359 2.10901 Beta virt. eigenvalues -- 2.11626 2.12550 2.14447 2.15569 2.16504 Beta virt. eigenvalues -- 2.17039 2.17627 2.19100 2.20256 2.21326 Beta virt. eigenvalues -- 2.22816 2.23934 2.24303 2.26673 2.27991 Beta virt. eigenvalues -- 2.28543 2.30156 2.31590 2.33890 2.36174 Beta virt. eigenvalues -- 2.36506 2.38783 2.40029 2.42699 2.45174 Beta virt. eigenvalues -- 2.45886 2.48506 2.49734 2.51671 2.52505 Beta virt. eigenvalues -- 2.55184 2.62836 2.63565 2.64716 2.66620 Beta virt. eigenvalues -- 2.70155 2.71724 2.73534 2.80162 2.83381 Beta virt. eigenvalues -- 2.87530 2.89468 2.90260 2.94204 2.95585 Beta virt. eigenvalues -- 2.97629 3.03018 3.04715 3.05864 3.08471 Beta virt. eigenvalues -- 3.10505 3.12562 3.13724 3.16869 3.19546 Beta virt. eigenvalues -- 3.22512 3.23929 3.26892 3.28528 3.29448 Beta virt. eigenvalues -- 3.30733 3.31951 3.33357 3.34320 3.35595 Beta virt. eigenvalues -- 3.37696 3.38087 3.39951 3.41955 3.42722 Beta virt. eigenvalues -- 3.43926 3.45179 3.46619 3.47629 3.48882 Beta virt. eigenvalues -- 3.49699 3.50783 3.51129 3.51734 3.52621 Beta virt. eigenvalues -- 3.54636 3.56141 3.56663 3.57901 3.58582 Beta virt. eigenvalues -- 3.59280 3.59762 3.61600 3.62173 3.63726 Beta virt. eigenvalues -- 3.64731 3.65250 3.67492 3.68662 3.69405 Beta virt. eigenvalues -- 3.71043 3.71133 3.72121 3.73904 3.74400 Beta virt. eigenvalues -- 3.75936 3.76844 3.78695 3.79486 3.80081 Beta virt. eigenvalues -- 3.81852 3.83157 3.83322 3.84464 3.84686 Beta virt. eigenvalues -- 3.85976 3.87522 3.88386 3.91139 3.91493 Beta virt. eigenvalues -- 3.93202 3.93696 3.95883 3.96204 3.97235 Beta virt. eigenvalues -- 3.97891 3.98967 4.00289 4.02262 4.03415 Beta virt. eigenvalues -- 4.05905 4.06022 4.06260 4.07372 4.08778 Beta virt. eigenvalues -- 4.10142 4.11450 4.12762 4.14037 4.16366 Beta virt. eigenvalues -- 4.17434 4.18050 4.18698 4.20867 4.22651 Beta virt. eigenvalues -- 4.23610 4.25828 4.26773 4.27607 4.30255 Beta virt. eigenvalues -- 4.32193 4.35046 4.36577 4.37314 4.38263 Beta virt. eigenvalues -- 4.38744 4.40895 4.42526 4.43765 4.44566 Beta virt. eigenvalues -- 4.45651 4.49347 4.49959 4.50610 4.53064 Beta virt. eigenvalues -- 4.54265 4.55775 4.56197 4.56932 4.58699 Beta virt. eigenvalues -- 4.59768 4.61414 4.62927 4.64254 4.65373 Beta virt. eigenvalues -- 4.66801 4.68758 4.69817 4.72482 4.73408 Beta virt. eigenvalues -- 4.77094 4.77209 4.77500 4.80822 4.81850 Beta virt. eigenvalues -- 4.82619 4.85563 4.86202 4.87677 4.88029 Beta virt. eigenvalues -- 4.92528 4.92964 4.93555 4.94608 4.96395 Beta virt. eigenvalues -- 4.97163 4.99282 4.99999 5.02255 5.03756 Beta virt. eigenvalues -- 5.06197 5.07424 5.07944 5.09848 5.12097 Beta virt. eigenvalues -- 5.13929 5.15325 5.16201 5.17299 5.18190 Beta virt. eigenvalues -- 5.20281 5.20793 5.21501 5.24047 5.25791 Beta virt. eigenvalues -- 5.26928 5.27842 5.29459 5.30797 5.32221 Beta virt. eigenvalues -- 5.34606 5.35241 5.36431 5.37007 5.40759 Beta virt. eigenvalues -- 5.42145 5.44745 5.47907 5.48451 5.50663 Beta virt. eigenvalues -- 5.53045 5.54658 5.56052 5.58905 5.61717 Beta virt. eigenvalues -- 5.63400 5.63912 5.73364 5.75046 5.76902 Beta virt. eigenvalues -- 5.80511 5.83218 5.84795 5.87422 5.88741 Beta virt. eigenvalues -- 5.92801 5.93819 5.95193 5.98407 6.00271 Beta virt. eigenvalues -- 6.04109 6.06039 6.06417 6.11115 6.32966 Beta virt. eigenvalues -- 6.38655 6.46646 6.51149 6.54588 6.57301 Beta virt. eigenvalues -- 6.58513 6.62747 6.66571 6.67324 6.74517 Beta virt. eigenvalues -- 6.75770 6.80250 7.02746 7.05431 7.18923 Beta virt. eigenvalues -- 7.23690 7.36589 7.53562 7.64468 7.93572 Beta virt. eigenvalues -- 8.27255 16.02951 16.33106 16.97731 17.23331 Beta virt. eigenvalues -- 17.81526 18.26676 19.41861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.903700 0.429270 0.484995 0.444345 -0.674282 0.042896 2 H 0.429270 0.351816 0.017181 -0.002739 -0.072376 -0.010412 3 H 0.484995 0.017181 0.376539 -0.004271 -0.074318 -0.036465 4 H 0.444345 -0.002739 -0.004271 0.384783 -0.041033 0.005896 5 C -0.674282 -0.072376 -0.074318 -0.041033 5.537875 0.102322 6 C 0.042896 -0.010412 -0.036465 0.005896 0.102322 5.868937 7 H -0.018418 -0.003613 -0.002199 0.004257 0.128747 0.258387 8 H -0.068469 -0.004232 -0.022155 -0.004094 -0.157642 0.580229 9 C -0.028367 0.003574 0.006058 -0.002702 0.015148 -0.231001 10 H -0.037089 0.000015 -0.003982 -0.003369 0.056094 0.033656 11 H 0.007408 0.000545 0.000812 -0.000096 -0.074318 -0.006796 12 C -0.002758 0.000096 -0.001298 0.000524 0.003378 0.014399 13 H -0.000816 -0.000067 0.000045 0.000001 0.003737 0.004321 14 H 0.000814 0.000120 -0.000124 0.000056 0.001521 0.001844 15 H 0.001439 -0.000054 0.000037 0.000202 -0.001726 -0.016761 16 C -0.082123 -0.007716 0.008495 -0.031738 -0.240412 -0.099901 17 H 0.010441 0.000192 0.002339 -0.001112 -0.030641 -0.023516 18 H -0.012610 -0.001084 -0.001568 -0.001762 0.016251 0.001237 19 H -0.048458 -0.003097 -0.002138 -0.008890 -0.082010 -0.002861 20 O 0.021843 0.002508 0.009294 0.010938 -0.553521 0.046344 7 8 9 10 11 12 1 C -0.018418 -0.068469 -0.028367 -0.037089 0.007408 -0.002758 2 H -0.003613 -0.004232 0.003574 0.000015 0.000545 0.000096 3 H -0.002199 -0.022155 0.006058 -0.003982 0.000812 -0.001298 4 H 0.004257 -0.004094 -0.002702 -0.003369 -0.000096 0.000524 5 C 0.128747 -0.157642 0.015148 0.056094 -0.074318 0.003378 6 C 0.258387 0.580229 -0.231001 0.033656 -0.006796 0.014399 7 H 0.442968 -0.080656 -0.021000 -0.010400 -0.022639 0.000119 8 H -0.080656 0.569322 -0.120154 0.017602 0.021558 0.018033 9 C -0.021000 -0.120154 6.706856 -0.013481 0.337051 -0.150638 10 H -0.010400 0.017602 -0.013481 0.669242 -0.006335 0.004533 11 H -0.022639 0.021558 0.337051 -0.006335 0.460406 -0.054273 12 C 0.000119 0.018033 -0.150638 0.004533 -0.054273 5.918607 13 H 0.003300 -0.002334 -0.042742 0.000217 -0.007452 0.409827 14 H -0.001333 0.000712 -0.051348 0.001344 -0.003301 0.431589 15 H 0.001380 -0.002146 0.020547 -0.003427 0.001620 0.364976 16 C -0.004911 0.014777 0.029268 -0.005549 0.022761 -0.013446 17 H -0.000307 -0.003954 -0.007383 0.001889 -0.013480 -0.000036 18 H -0.008053 0.004609 -0.001653 -0.004282 0.002235 0.001518 19 H 0.001625 0.002451 0.010734 0.008006 0.003977 -0.001694 20 O -0.008383 0.017164 0.015441 0.110403 0.007676 0.005821 13 14 15 16 17 18 1 C -0.000816 0.000814 0.001439 -0.082123 0.010441 -0.012610 2 H -0.000067 0.000120 -0.000054 -0.007716 0.000192 -0.001084 3 H 0.000045 -0.000124 0.000037 0.008495 0.002339 -0.001568 4 H 0.000001 0.000056 0.000202 -0.031738 -0.001112 -0.001762 5 C 0.003737 0.001521 -0.001726 -0.240412 -0.030641 0.016251 6 C 0.004321 0.001844 -0.016761 -0.099901 -0.023516 0.001237 7 H 0.003300 -0.001333 0.001380 -0.004911 -0.000307 -0.008053 8 H -0.002334 0.000712 -0.002146 0.014777 -0.003954 0.004609 9 C -0.042742 -0.051348 0.020547 0.029268 -0.007383 -0.001653 10 H 0.000217 0.001344 -0.003427 -0.005549 0.001889 -0.004282 11 H -0.007452 -0.003301 0.001620 0.022761 -0.013480 0.002235 12 C 0.409827 0.431589 0.364976 -0.013446 -0.000036 0.001518 13 H 0.344092 0.007111 0.002074 -0.000255 0.000102 -0.000034 14 H 0.007111 0.348757 -0.002133 -0.001967 0.000279 0.000008 15 H 0.002074 -0.002133 0.350844 -0.000366 -0.000528 0.000125 16 C -0.000255 -0.001967 -0.000366 6.413461 0.408280 0.363255 17 H 0.000102 0.000279 -0.000528 0.408280 0.353950 -0.001637 18 H -0.000034 0.000008 0.000125 0.363255 -0.001637 0.357294 19 H 0.000002 -0.000272 -0.000075 0.505701 -0.000198 -0.003819 20 O -0.000362 0.001204 0.000676 0.116585 0.003282 -0.002493 19 20 1 C -0.048458 0.021843 2 H -0.003097 0.002508 3 H -0.002138 0.009294 4 H -0.008890 0.010938 5 C -0.082010 -0.553521 6 C -0.002861 0.046344 7 H 0.001625 -0.008383 8 H 0.002451 0.017164 9 C 0.010734 0.015441 10 H 0.008006 0.110403 11 H 0.003977 0.007676 12 C -0.001694 0.005821 13 H 0.000002 -0.000362 14 H -0.000272 0.001204 15 H -0.000075 0.000676 16 C 0.505701 0.116585 17 H -0.000198 0.003282 18 H -0.003819 -0.002493 19 H 0.390464 0.016376 20 O 0.016376 9.090190 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010526 -0.003772 0.004631 0.000285 -0.002775 -0.001473 2 H -0.003772 0.001104 -0.000789 0.000162 0.002776 -0.002442 3 H 0.004631 -0.000789 0.001421 0.000731 -0.004854 -0.000097 4 H 0.000285 0.000162 0.000731 -0.003470 -0.001757 0.001512 5 C -0.002775 0.002776 -0.004854 -0.001757 0.028410 0.012884 6 C -0.001473 -0.002442 -0.000097 0.001512 0.012884 -0.057145 7 H 0.000968 0.001141 0.000127 -0.000262 -0.002144 0.018091 8 H -0.001595 -0.000908 -0.000401 0.000559 0.000909 0.002490 9 C -0.001361 0.000465 -0.000362 0.000087 -0.002588 -0.066511 10 H 0.000524 -0.000097 0.000001 -0.000098 -0.000247 0.001724 11 H -0.000828 -0.000185 -0.000029 0.000119 0.002100 0.003103 12 C 0.001218 0.000100 0.000265 -0.000128 -0.005869 0.026570 13 H 0.000125 -0.000020 0.000083 0.000001 -0.000567 0.004702 14 H -0.000010 0.000030 -0.000053 -0.000017 0.000195 -0.000990 15 H -0.000194 0.000014 -0.000062 -0.000018 0.000610 0.002037 16 C -0.002918 0.000447 -0.001324 0.001932 0.005263 -0.002958 17 H 0.000391 0.000107 0.000136 -0.000205 -0.002527 -0.002441 18 H -0.000863 0.000005 0.000132 -0.000324 -0.003675 0.001210 19 H -0.000747 0.000251 -0.000480 0.001220 0.002967 -0.002187 20 O -0.001035 0.000037 0.001318 -0.000088 0.001100 0.002579 7 8 9 10 11 12 1 C 0.000968 -0.001595 -0.001361 0.000524 -0.000828 0.001218 2 H 0.001141 -0.000908 0.000465 -0.000097 -0.000185 0.000100 3 H 0.000127 -0.000401 -0.000362 0.000001 -0.000029 0.000265 4 H -0.000262 0.000559 0.000087 -0.000098 0.000119 -0.000128 5 C -0.002144 0.000909 -0.002588 -0.000247 0.002100 -0.005869 6 C 0.018091 0.002490 -0.066511 0.001724 0.003103 0.026570 7 H 0.025269 0.000629 0.008855 0.000018 0.002715 -0.002264 8 H 0.000629 0.006731 -0.021088 -0.000123 0.001775 0.003318 9 C 0.008855 -0.021088 1.304329 0.002642 -0.050203 -0.075296 10 H 0.000018 -0.000123 0.002642 -0.011766 -0.000799 -0.000664 11 H 0.002715 0.001775 -0.050203 -0.000799 -0.075801 0.009056 12 C -0.002264 0.003318 -0.075296 -0.000664 0.009056 -0.041890 13 H -0.000130 -0.000382 -0.014488 -0.000058 0.001225 0.024425 14 H -0.000250 0.000215 0.006159 0.000073 -0.002576 0.000886 15 H 0.000212 0.001012 -0.011799 -0.000099 0.000744 0.004035 16 C 0.002283 -0.000301 -0.006013 -0.001978 -0.001776 0.001341 17 H -0.000851 0.000018 0.003592 0.001181 0.000706 -0.000272 18 H 0.000316 -0.000077 -0.000458 -0.000114 0.000742 0.000087 19 H 0.000600 -0.000272 0.002308 -0.000991 -0.000220 0.000076 20 O 0.000745 -0.001985 -0.008866 0.007664 -0.001255 0.001309 13 14 15 16 17 18 1 C 0.000125 -0.000010 -0.000194 -0.002918 0.000391 -0.000863 2 H -0.000020 0.000030 0.000014 0.000447 0.000107 0.000005 3 H 0.000083 -0.000053 -0.000062 -0.001324 0.000136 0.000132 4 H 0.000001 -0.000017 -0.000018 0.001932 -0.000205 -0.000324 5 C -0.000567 0.000195 0.000610 0.005263 -0.002527 -0.003675 6 C 0.004702 -0.000990 0.002037 -0.002958 -0.002441 0.001210 7 H -0.000130 -0.000250 0.000212 0.002283 -0.000851 0.000316 8 H -0.000382 0.000215 0.001012 -0.000301 0.000018 -0.000077 9 C -0.014488 0.006159 -0.011799 -0.006013 0.003592 -0.000458 10 H -0.000058 0.000073 -0.000099 -0.001978 0.001181 -0.000114 11 H 0.001225 -0.002576 0.000744 -0.001776 0.000706 0.000742 12 C 0.024425 0.000886 0.004035 0.001341 -0.000272 0.000087 13 H 0.034231 -0.004086 0.001165 0.000011 -0.000162 0.000047 14 H -0.004086 0.011449 0.001673 0.000050 0.000312 -0.000059 15 H 0.001165 0.001673 0.006609 0.000121 -0.000109 0.000020 16 C 0.000011 0.000050 0.000121 0.001640 0.002543 0.002379 17 H -0.000162 0.000312 -0.000109 0.002543 0.005846 -0.001570 18 H 0.000047 -0.000059 0.000020 0.002379 -0.001570 0.000231 19 H 0.000030 -0.000061 0.000075 -0.002502 -0.001180 0.001825 20 O 0.000049 0.000138 -0.000222 0.000274 0.000040 0.000463 19 20 1 C -0.000747 -0.001035 2 H 0.000251 0.000037 3 H -0.000480 0.001318 4 H 0.001220 -0.000088 5 C 0.002967 0.001100 6 C -0.002187 0.002579 7 H 0.000600 0.000745 8 H -0.000272 -0.001985 9 C 0.002308 -0.008866 10 H -0.000991 0.007664 11 H -0.000220 -0.001255 12 C 0.000076 0.001309 13 H 0.000030 0.000049 14 H -0.000061 0.000138 15 H 0.000075 -0.000222 16 C -0.002502 0.000274 17 H -0.001180 0.000040 18 H 0.001825 0.000463 19 H -0.000989 -0.000007 20 O -0.000007 0.009814 Mulliken charges and spin densities: 1 2 1 C -1.373760 0.001097 2 H 0.300075 -0.001576 3 H 0.242722 0.000394 4 H 0.250802 0.000241 5 C 2.137205 0.030211 6 C -0.532755 -0.059345 7 H 0.341128 0.056067 8 H 0.219381 -0.009477 9 C -0.474209 1.069403 10 H 0.184914 -0.003207 11 H 0.322642 -0.111388 12 C -0.949280 -0.053696 13 H 0.279233 0.046201 14 H 0.265119 0.013078 15 H 0.283294 0.005826 16 C -1.394199 -0.001485 17 H 0.302038 0.005556 18 H 0.292462 0.000314 19 H 0.214175 -0.000286 20 O -0.910987 0.012071 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.580162 0.000157 5 C 2.137205 0.030211 6 C 0.027754 -0.012754 9 C -0.151567 0.958015 12 C -0.121634 0.011409 16 C -0.585523 0.004099 20 O -0.726073 0.008864 Electronic spatial extent (au): = 993.2268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1988 Y= 0.6776 Z= -1.3097 Tot= 1.9004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9859 YY= -45.8042 ZZ= -47.6975 XY= -0.3412 XZ= 2.8736 YZ= 1.5394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1766 YY= 0.3583 ZZ= -1.5350 XY= -0.3412 XZ= 2.8736 YZ= 1.5394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1825 YYY= -1.7233 ZZZ= 2.2740 XYY= 0.6660 XXY= 0.3998 XXZ= 0.8576 XZZ= 3.8032 YZZ= 2.7652 YYZ= 2.2320 XYZ= -0.2829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.1264 YYYY= -256.0619 ZZZZ= -192.4208 XXXY= 1.5059 XXXZ= -6.0304 YYYX= 3.5540 YYYZ= -1.1699 ZZZX= 8.5789 ZZZY= 3.0854 XXYY= -195.0231 XXZZ= -188.3394 YYZZ= -79.1826 XXYZ= 2.3314 YYXZ= -0.4616 ZZXY= -2.3604 N-N= 3.243880443178D+02 E-N=-1.373300377805D+03 KE= 3.094550535724D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00193 -2.16701 -0.77324 -0.72284 2 H(1) -0.00002 -0.08583 -0.03063 -0.02863 3 H(1) 0.00009 0.40548 0.14469 0.13525 4 H(1) 0.00027 1.21780 0.43454 0.40621 5 C(13) 0.03214 36.13364 12.89338 12.05288 6 C(13) -0.02571 -28.90381 -10.31360 -9.64127 7 H(1) 0.02302 102.90367 36.71859 34.32497 8 H(1) 0.00102 4.57065 1.63092 1.52460 9 C(13) 0.04220 47.43820 16.92713 15.82368 10 H(1) -0.00084 -3.77155 -1.34578 -1.25805 11 H(1) -0.01190 -53.18105 -18.97632 -17.73929 12 C(13) -0.02602 -29.25379 -10.43848 -9.75801 13 H(1) 0.02982 133.30094 47.56509 44.46441 14 H(1) 0.00461 20.58684 7.34590 6.86703 15 H(1) 0.01011 45.18467 16.12301 15.07198 16 C(13) -0.00118 -1.32208 -0.47175 -0.44100 17 H(1) -0.00002 -0.08162 -0.02912 -0.02722 18 H(1) 0.00009 0.40800 0.14558 0.13609 19 H(1) 0.00007 0.31770 0.11336 0.10597 20 O(17) 0.00029 -0.17551 -0.06262 -0.05854 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003953 -0.002396 -0.001557 2 Atom 0.003015 -0.001816 -0.001199 3 Atom 0.001390 0.000498 -0.001888 4 Atom 0.002683 -0.001418 -0.001266 5 Atom 0.041282 -0.024402 -0.016880 6 Atom 0.002573 -0.007848 0.005275 7 Atom 0.001816 -0.005519 0.003703 8 Atom -0.003439 0.009598 -0.006159 9 Atom -0.420336 -0.541448 0.961784 10 Atom 0.010316 -0.013074 0.002758 11 Atom -0.065718 0.069597 -0.003879 12 Atom 0.007325 -0.010075 0.002751 13 Atom 0.008836 -0.004900 -0.003936 14 Atom 0.014332 -0.008832 -0.005500 15 Atom -0.000267 0.006533 -0.006265 16 Atom 0.005837 -0.001911 -0.003925 17 Atom 0.004369 0.001037 -0.005406 18 Atom 0.003322 -0.001445 -0.001877 19 Atom 0.003299 -0.001169 -0.002129 20 Atom 0.013215 0.005912 -0.019127 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002651 0.001582 0.000565 2 Atom 0.001862 0.001264 0.000599 3 Atom 0.003084 0.000054 0.000257 4 Atom 0.001227 -0.000169 0.000135 5 Atom -0.008573 -0.022760 0.005773 6 Atom 0.009785 0.009527 0.006087 7 Atom 0.006408 0.009960 0.004178 8 Atom 0.010892 0.001638 0.004527 9 Atom -0.005238 -0.438957 0.017548 10 Atom 0.006198 -0.015348 -0.002043 11 Atom -0.005298 -0.020292 -0.007819 12 Atom -0.010737 -0.005532 0.000006 13 Atom -0.009192 -0.005425 0.003126 14 Atom 0.000386 0.007460 -0.000859 15 Atom -0.010958 0.005282 -0.005618 16 Atom -0.003208 0.001008 0.000337 17 Atom -0.008247 0.000080 0.000172 18 Atom -0.003073 0.002346 -0.001086 19 Atom -0.001974 -0.000373 0.000137 20 Atom 0.035560 0.013014 0.016040 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0034 -0.451 -0.161 -0.150 -0.3419 0.9397 0.0055 1 C(13) Bbb -0.0020 -0.264 -0.094 -0.088 -0.2211 -0.0861 0.9714 Bcc 0.0053 0.715 0.255 0.238 0.9134 0.3309 0.2372 Baa -0.0025 -1.321 -0.471 -0.441 -0.2829 0.9452 -0.1630 2 H(1) Bbb -0.0015 -0.823 -0.294 -0.275 -0.2951 0.0760 0.9524 Bcc 0.0040 2.144 0.765 0.715 0.9126 0.3176 0.2574 Baa -0.0022 -1.197 -0.427 -0.399 -0.5851 0.6968 -0.4148 3 H(1) Bbb -0.0018 -0.973 -0.347 -0.324 -0.2961 0.2926 0.9093 Bcc 0.0041 2.170 0.774 0.724 0.7549 0.6548 0.0352 Baa -0.0018 -0.967 -0.345 -0.323 -0.2612 0.9152 -0.3069 4 H(1) Bbb -0.0012 -0.647 -0.231 -0.216 -0.0542 0.3035 0.9513 Bcc 0.0030 1.615 0.576 0.539 0.9638 0.2651 -0.0296 Baa -0.0279 -3.746 -1.337 -1.250 -0.1142 0.7639 -0.6351 5 C(13) Bbb -0.0225 -3.025 -1.079 -1.009 0.3343 0.6316 0.6996 Bcc 0.0505 6.772 2.416 2.259 0.9355 -0.1324 -0.3275 Baa -0.0137 -1.843 -0.657 -0.615 -0.5042 0.8632 -0.0237 6 C(13) Bbb -0.0045 -0.610 -0.218 -0.203 -0.5757 -0.3156 0.7543 Bcc 0.0183 2.452 0.875 0.818 0.6436 0.3940 0.6561 Baa -0.0096 -5.107 -1.822 -1.704 -0.6238 0.7460 0.2333 7 H(1) Bbb -0.0058 -3.112 -1.110 -1.038 -0.4268 -0.5752 0.6978 Bcc 0.0154 8.219 2.933 2.742 0.6547 0.3357 0.6772 Baa -0.0098 -5.254 -1.875 -1.752 0.8097 -0.5178 0.2761 8 H(1) Bbb -0.0069 -3.687 -1.316 -1.230 -0.3412 -0.0325 0.9394 Bcc 0.0168 8.941 3.190 2.982 0.4775 0.8549 0.2030 Baa -0.5480 -73.532 -26.238 -24.528 0.9601 0.0207 0.2789 9 C(13) Bbb -0.5417 -72.684 -25.936 -24.245 -0.0167 0.9997 -0.0166 Bcc 1.0896 146.216 52.174 48.772 -0.2792 0.0112 0.9602 Baa -0.0149 -7.976 -2.846 -2.660 -0.3409 0.9209 -0.1893 10 H(1) Bbb -0.0084 -4.500 -1.606 -1.501 0.5203 0.3525 0.7779 Bcc 0.0234 12.475 4.451 4.161 0.7830 0.1667 -0.5992 Baa -0.0722 -38.501 -13.738 -12.843 0.9557 0.0517 0.2899 11 H(1) Bbb 0.0017 0.888 0.317 0.296 -0.2935 0.0867 0.9520 Bcc 0.0705 37.613 13.421 12.546 -0.0241 0.9949 -0.0980 Baa -0.0155 -2.082 -0.743 -0.695 0.4481 0.8837 0.1354 12 C(13) Bbb 0.0009 0.125 0.045 0.042 0.2985 -0.2906 0.9091 Bcc 0.0146 1.957 0.698 0.653 0.8427 -0.3670 -0.3940 Baa -0.0095 -5.090 -1.816 -1.698 0.4233 0.9012 -0.0929 13 H(1) Bbb -0.0059 -3.157 -1.127 -1.053 0.3165 -0.0510 0.9472 Bcc 0.0155 8.247 2.943 2.751 0.8489 -0.4304 -0.3068 Baa -0.0094 -5.036 -1.797 -1.680 -0.1752 0.8393 0.5147 14 H(1) Bbb -0.0074 -3.941 -1.406 -1.314 -0.2640 -0.5437 0.7967 Bcc 0.0168 8.977 3.203 2.994 0.9485 0.0037 0.3168 Baa -0.0095 -5.047 -1.801 -1.683 -0.6383 -0.1739 0.7499 15 H(1) Bbb -0.0077 -4.086 -1.458 -1.363 0.5144 0.6283 0.5836 Bcc 0.0171 9.133 3.259 3.046 -0.5727 0.7583 -0.3116 Baa -0.0043 -0.581 -0.207 -0.194 -0.2177 -0.4119 0.8848 16 C(13) Bbb -0.0027 -0.366 -0.131 -0.122 0.2636 0.8481 0.4596 Bcc 0.0071 0.947 0.338 0.316 0.9397 -0.3333 0.0760 Baa -0.0058 -3.093 -1.104 -1.032 0.5722 0.7013 -0.4251 17 H(1) Bbb -0.0053 -2.838 -1.013 -0.947 0.2712 0.3274 0.9051 Bcc 0.0111 5.931 2.116 1.978 0.7739 -0.6333 -0.0029 Baa -0.0030 -1.582 -0.564 -0.528 0.4972 0.8337 -0.2405 18 H(1) Bbb -0.0027 -1.464 -0.522 -0.488 -0.1692 0.3650 0.9155 Bcc 0.0057 3.046 1.087 1.016 0.8510 -0.4145 0.3225 Baa -0.0022 -1.150 -0.410 -0.383 0.0652 -0.0082 0.9978 19 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 0.3530 0.9355 -0.0154 Bcc 0.0041 2.172 0.775 0.725 0.9333 -0.3533 -0.0639 Baa -0.0287 2.079 0.742 0.694 -0.3895 0.6849 -0.6158 20 O(17) Bbb -0.0225 1.628 0.581 0.543 -0.5925 0.3256 0.7368 Bcc 0.0512 -3.708 -1.323 -1.237 0.7051 0.6519 0.2790 --------------------------------------------------------------------------------- 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 6 0.000700188 0.000577138 -0.000103806 2 1 0.001040190 0.000050948 0.003656796 3 1 -0.000469200 0.003751124 -0.000642471 4 1 0.003488158 -0.000206122 -0.001683535 5 6 0.001277488 -0.000566923 0.004576283 6 6 -0.000803705 0.000164311 0.000288614 7 1 0.000536182 -0.000169200 0.004140191 8 1 -0.000788638 0.003520009 -0.000130641 9 6 -0.000130706 -0.000871324 -0.001382296 10 1 -0.009597416 -0.005620485 -0.004561989 11 1 -0.000321665 -0.003704797 0.000742916 12 6 -0.000255226 -0.000167913 -0.000187004 13 1 -0.002749535 0.001274774 0.003421541 14 1 -0.002966603 -0.002240696 -0.002153931 15 1 -0.000275397 0.003406975 -0.002024966 16 6 0.000253139 -0.000686593 -0.000168674 17 1 -0.001969869 -0.003048633 -0.001056185 18 1 0.000671252 -0.001367014 0.003732586 19 1 0.003301841 -0.001223439 -0.001571262 20 8 0.009059522 0.007127859 -0.004892165 ------------------------------------------------------------------- Cartesian Forces: Max 0.009597416 RMS 0.002940551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011986795 RMS 0.002708427 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00271 0.00373 0.00791 0.00842 Eigenvalues --- 0.00932 0.01161 0.03830 0.04278 0.05393 Eigenvalues --- 0.05420 0.05568 0.05580 0.05666 0.05789 Eigenvalues --- 0.06691 0.07064 0.07185 0.09728 0.13115 Eigenvalues --- 0.15454 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16178 0.16377 0.21997 0.22096 Eigenvalues --- 0.27137 0.28752 0.29448 0.32574 0.32985 Eigenvalues --- 0.32987 0.33042 0.33826 0.33899 0.33971 Eigenvalues --- 0.34079 0.34096 0.34108 0.34180 0.34189 Eigenvalues --- 0.34201 0.34908 0.39572 0.52805 RFO step: Lambda=-2.06984606D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02790749 RMS(Int)= 0.00009797 Iteration 2 RMS(Cart)= 0.00014338 RMS(Int)= 0.00001374 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07148 -0.00376 0.00000 -0.01096 -0.01096 2.06052 R2 2.07012 -0.00379 0.00000 -0.01102 -0.01102 2.05910 R3 2.07027 -0.00384 0.00000 -0.01115 -0.01115 2.05911 R4 2.89077 -0.00641 0.00000 -0.02160 -0.02160 2.86917 R5 2.94064 -0.00820 0.00000 -0.03000 -0.03000 2.91064 R6 2.90524 -0.00677 0.00000 -0.02337 -0.02337 2.88187 R7 2.72139 -0.00958 0.00000 -0.02409 -0.02409 2.69729 R8 2.08978 -0.00416 0.00000 -0.01252 -0.01252 2.07726 R9 2.07501 -0.00359 0.00000 -0.01052 -0.01052 2.06449 R10 2.83106 -0.00700 0.00000 -0.02135 -0.02135 2.80971 R11 2.05825 -0.00376 0.00000 -0.01069 -0.01069 2.04756 R12 2.82378 -0.00667 0.00000 -0.02010 -0.02010 2.80367 R13 1.83837 -0.01199 0.00000 -0.02261 -0.02261 1.81575 R14 2.09074 -0.00451 0.00000 -0.01359 -0.01359 2.07714 R15 2.07197 -0.00427 0.00000 -0.01245 -0.01245 2.05953 R16 2.07625 -0.00391 0.00000 -0.01150 -0.01150 2.06476 R17 2.07168 -0.00368 0.00000 -0.01073 -0.01073 2.06094 R18 2.07378 -0.00396 0.00000 -0.01160 -0.01160 2.06218 R19 2.06992 -0.00382 0.00000 -0.01109 -0.01109 2.05883 A1 1.89674 0.00055 0.00000 0.00285 0.00284 1.89959 A2 1.89290 0.00055 0.00000 0.00307 0.00307 1.89596 A3 1.93554 -0.00060 0.00000 -0.00414 -0.00415 1.93138 A4 1.88674 0.00065 0.00000 0.00490 0.00490 1.89163 A5 1.92838 -0.00056 0.00000 -0.00327 -0.00328 1.92510 A6 1.92240 -0.00053 0.00000 -0.00299 -0.00300 1.91940 A7 1.92089 -0.00009 0.00000 -0.00125 -0.00125 1.91964 A8 1.92805 0.00011 0.00000 0.00132 0.00130 1.92936 A9 1.83622 0.00048 0.00000 0.00803 0.00803 1.84425 A10 1.95253 -0.00028 0.00000 -0.00550 -0.00551 1.94703 A11 1.90902 -0.00017 0.00000 -0.00236 -0.00236 1.90666 A12 1.91350 0.00000 0.00000 0.00054 0.00052 1.91402 A13 1.87583 0.00092 0.00000 0.00324 0.00322 1.87904 A14 1.87835 0.00062 0.00000 0.00129 0.00128 1.87963 A15 2.01191 -0.00301 0.00000 -0.01538 -0.01540 1.99651 A16 1.85842 -0.00015 0.00000 0.00607 0.00605 1.86448 A17 1.92319 0.00077 0.00000 0.00206 0.00204 1.92522 A18 1.90955 0.00103 0.00000 0.00428 0.00425 1.91381 A19 2.06625 0.00038 0.00000 0.00306 0.00299 2.06924 A20 2.12599 -0.00131 0.00000 -0.00469 -0.00475 2.12124 A21 2.05580 0.00096 0.00000 0.00681 0.00675 2.06255 A22 1.95158 -0.00078 0.00000 -0.00488 -0.00489 1.94669 A23 1.95407 -0.00032 0.00000 -0.00166 -0.00166 1.95241 A24 1.94753 -0.00073 0.00000 -0.00477 -0.00478 1.94275 A25 1.86182 0.00068 0.00000 0.00464 0.00463 1.86645 A26 1.85337 0.00069 0.00000 0.00359 0.00357 1.85694 A27 1.89023 0.00061 0.00000 0.00396 0.00396 1.89419 A28 1.94620 -0.00095 0.00000 -0.00614 -0.00616 1.94004 A29 1.94225 -0.00074 0.00000 -0.00471 -0.00472 1.93753 A30 1.91549 -0.00042 0.00000 -0.00217 -0.00217 1.91332 A31 1.88538 0.00083 0.00000 0.00434 0.00432 1.88970 A32 1.88019 0.00073 0.00000 0.00482 0.00481 1.88501 A33 1.89239 0.00065 0.00000 0.00453 0.00452 1.89691 A34 1.87791 -0.00167 0.00000 -0.01031 -0.01031 1.86761 D1 -1.09842 0.00014 0.00000 0.00454 0.00455 -1.09388 D2 1.06629 -0.00021 0.00000 -0.00241 -0.00242 1.06387 D3 3.12998 0.00012 0.00000 0.00348 0.00348 3.13346 D4 1.00589 0.00006 0.00000 0.00322 0.00323 1.00912 D5 -3.11258 -0.00028 0.00000 -0.00373 -0.00374 -3.11632 D6 -1.04889 0.00005 0.00000 0.00216 0.00216 -1.04673 D7 3.08921 0.00019 0.00000 0.00533 0.00533 3.09454 D8 -1.02926 -0.00016 0.00000 -0.00162 -0.00163 -1.03090 D9 1.03442 0.00017 0.00000 0.00427 0.00427 1.03869 D10 1.09488 0.00011 0.00000 -0.00411 -0.00411 1.09078 D11 -0.90062 -0.00048 0.00000 -0.01336 -0.01335 -0.91397 D12 -3.03657 -0.00025 0.00000 -0.00950 -0.00950 -3.04607 D13 -1.05557 0.00023 0.00000 -0.00106 -0.00106 -1.05663 D14 -3.05108 -0.00036 0.00000 -0.01031 -0.01031 -3.06139 D15 1.09616 -0.00013 0.00000 -0.00645 -0.00645 1.08970 D16 3.10405 0.00054 0.00000 0.00351 0.00351 3.10755 D17 1.10854 -0.00005 0.00000 -0.00574 -0.00574 1.10280 D18 -1.02741 0.00018 0.00000 -0.00187 -0.00188 -1.02929 D19 3.07008 0.00034 0.00000 0.00440 0.00439 3.07447 D20 -1.10662 0.00023 0.00000 0.00247 0.00247 -1.10414 D21 0.98809 0.00030 0.00000 0.00369 0.00369 0.99177 D22 -1.06671 0.00010 0.00000 -0.00014 -0.00014 -1.06685 D23 1.03978 -0.00001 0.00000 -0.00207 -0.00206 1.03771 D24 3.13448 0.00006 0.00000 -0.00085 -0.00085 3.13363 D25 1.05427 -0.00031 0.00000 -0.00641 -0.00641 1.04786 D26 -3.12243 -0.00042 0.00000 -0.00834 -0.00833 -3.13076 D27 -1.02772 -0.00035 0.00000 -0.00712 -0.00711 -1.03484 D28 2.96016 -0.00013 0.00000 -0.00272 -0.00273 2.95743 D29 0.89736 -0.00020 0.00000 -0.00446 -0.00446 0.89290 D30 -1.24957 0.00027 0.00000 0.00358 0.00358 -1.24598 D31 -1.05674 0.00007 0.00000 0.00855 0.00854 -1.04820 D32 2.37289 -0.00021 0.00000 -0.01334 -0.01334 2.35955 D33 1.06969 -0.00030 0.00000 0.00328 0.00327 1.07296 D34 -1.78387 -0.00057 0.00000 -0.01861 -0.01860 -1.80247 D35 3.10729 0.00058 0.00000 0.01436 0.01436 3.12165 D36 0.25373 0.00030 0.00000 -0.00752 -0.00751 0.24622 D37 1.30020 0.00000 0.00000 0.00864 0.00866 1.30886 D38 -2.89474 0.00011 0.00000 0.01006 0.01007 -2.88467 D39 -0.77281 0.00014 0.00000 0.01058 0.01059 -0.76222 D40 -1.55501 -0.00018 0.00000 -0.01254 -0.01255 -1.56755 D41 0.53324 -0.00008 0.00000 -0.01113 -0.01114 0.52210 D42 2.65516 -0.00004 0.00000 -0.01060 -0.01062 2.64455 Item Value Threshold Converged? Maximum Force 0.011987 0.000450 NO RMS Force 0.002708 0.000300 NO Maximum Displacement 0.095018 0.001800 NO RMS Displacement 0.027892 0.001200 NO Predicted change in Energy=-1.043989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974497 -0.991860 -0.428538 2 1 0 -2.155190 -0.890017 -1.499009 3 1 0 -1.683004 -2.020287 -0.217203 4 1 0 -2.902360 -0.781615 0.102662 5 6 0 -0.888433 -0.032714 0.025046 6 6 0 0.440403 -0.372623 -0.675674 7 1 0 0.292793 -0.233676 -1.756057 8 1 0 0.636817 -1.435593 -0.517449 9 6 0 1.603609 0.426037 -0.206869 10 1 0 0.042491 0.224743 1.707275 11 1 0 1.569109 1.503665 -0.314304 12 6 0 2.913358 -0.207418 0.083791 13 1 0 3.447916 -0.471010 -0.839766 14 1 0 3.567289 0.454451 0.651316 15 1 0 2.789173 -1.137068 0.644286 16 6 0 -1.306118 1.410650 -0.235572 17 1 0 -0.563015 2.110801 0.147837 18 1 0 -1.430836 1.595095 -1.303876 19 1 0 -2.251317 1.614399 0.266485 20 8 0 -0.747731 -0.245946 1.429344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090380 0.000000 3 H 1.089629 1.772991 0.000000 4 H 1.089635 1.770696 1.767329 0.000000 5 C 1.518301 2.159255 2.154176 2.150065 0.000000 6 C 2.505250 2.771764 2.726509 3.456464 1.540244 7 H 2.734549 2.547445 3.076333 3.736854 2.146627 8 H 2.650239 3.009388 2.411137 3.652122 2.142138 9 C 3.855180 4.186907 4.097125 4.675253 2.544506 10 H 3.179632 4.043853 3.423610 3.501383 1.939793 11 H 4.335648 4.582973 4.796239 5.038889 2.918070 12 C 4.976842 5.353631 4.950114 5.844025 3.806256 13 H 5.462871 5.657293 5.395756 6.427336 4.443414 14 H 5.828319 6.259254 5.868921 6.609481 4.525815 15 H 4.885140 5.394578 4.639246 5.728285 3.889452 16 C 2.501204 2.758670 3.451624 2.732840 1.525019 17 H 3.457021 3.775186 4.295755 3.720302 2.171550 18 H 2.784622 2.595870 3.783574 3.129294 2.170253 19 H 2.711508 3.065666 3.710509 2.488288 2.151448 20 O 2.347993 3.312253 2.595022 2.586398 1.427347 6 7 8 9 10 6 C 0.000000 7 H 1.099237 0.000000 8 H 1.092483 1.759860 0.000000 9 C 1.486837 2.133880 2.120569 0.000000 10 H 2.488700 3.502495 2.838896 2.478216 0.000000 11 H 2.219239 2.593451 3.090255 1.083520 2.837779 12 C 2.592216 3.202045 2.655662 1.483641 3.326310 13 H 3.013592 3.294043 2.989412 2.146327 4.309107 14 H 3.496051 4.122049 3.677764 2.143205 3.686735 15 H 2.800605 3.579061 2.464017 2.138533 3.244801 16 C 2.534579 2.751764 3.457680 3.071938 2.645710 17 H 2.802216 3.139075 3.802514 2.767401 2.521051 18 H 2.787129 2.553384 3.752163 3.431906 3.621545 19 H 3.475813 3.738791 4.272976 4.061616 3.044434 20 O 2.420499 3.351063 2.668752 2.942372 0.960856 11 12 13 14 15 11 H 0.000000 12 C 2.212079 0.000000 13 H 2.775855 1.099177 0.000000 14 H 2.454791 1.089854 1.758992 0.000000 15 H 3.062829 1.092623 1.754989 1.771566 0.000000 16 C 2.877809 4.530355 5.148450 5.044898 4.902696 17 H 2.264540 4.178925 4.871209 4.478437 4.693855 18 H 3.160266 4.903743 5.318497 5.486812 5.391523 19 H 3.865906 5.479622 6.168791 5.945566 5.754984 20 O 3.386620 3.900714 4.775245 4.440190 3.730965 16 17 18 19 20 16 C 0.000000 17 H 1.090603 0.000000 18 H 1.091260 1.768202 0.000000 19 H 1.089484 1.763762 1.771891 0.000000 20 O 2.414136 2.688984 3.365495 2.659679 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.981603 -0.982690 -0.421768 2 1 0 -2.164781 -0.879328 -1.491671 3 1 0 -1.693772 -2.012460 -0.211960 4 1 0 -2.907147 -0.769015 0.112102 5 6 0 -0.890374 -0.028348 0.029547 6 6 0 0.435145 -0.373211 -0.675025 7 1 0 0.285175 -0.232875 -1.754903 8 1 0 0.627612 -1.437094 -0.518093 9 6 0 1.602896 0.420317 -0.208813 10 1 0 0.046165 0.224057 1.709423 11 1 0 1.572539 1.498156 -0.315384 12 6 0 2.910811 -0.218730 0.077835 13 1 0 3.441771 -0.483849 -0.847360 14 1 0 3.568999 0.440032 0.644052 15 1 0 2.784324 -1.148267 0.638001 16 6 0 -1.302822 1.416911 -0.228904 17 1 0 -0.555806 2.113721 0.152984 18 1 0 -1.429680 1.602641 -1.296733 19 1 0 -2.245808 1.624181 0.275866 20 8 0 -0.746738 -0.243175 1.433305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3564888 1.5161507 1.4754904 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 327.4943490974 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 = 327.4822522306 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.95D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000474 -0.001857 0.001753 Ang= -0.30 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) = -311.661188932 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 6 -0.000627226 -0.000110548 -0.000299417 2 1 -0.000077359 -0.000097006 0.000045929 3 1 -0.000105129 -0.000070462 -0.000042520 4 1 -0.000188251 -0.000184835 -0.000108082 5 6 -0.000452308 -0.000894145 0.002125419 6 6 0.000325398 0.000030037 -0.000900137 7 1 0.000115470 -0.000224347 -0.000011853 8 1 0.000183383 0.000018944 -0.000161415 9 6 0.000790363 0.000011976 -0.000370529 10 1 -0.000213552 -0.000295196 0.000760596 11 1 -0.000015759 -0.000180032 0.000105608 12 6 0.000340629 0.000304478 0.000374917 13 1 0.000049126 -0.000109976 0.000034506 14 1 0.000228691 -0.000156594 -0.000040024 15 1 0.000013135 -0.000038140 -0.000007795 16 6 -0.000561094 0.000885914 -0.000426791 17 1 -0.000411834 0.000077075 0.000010032 18 1 -0.000057315 0.000174284 0.000056476 19 1 0.000013551 0.000186686 -0.000070645 20 8 0.000650083 0.000671888 -0.001074275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125419 RMS 0.000460054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002272810 RMS 0.000431884 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.41D-04 DEPred=-1.04D-03 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 9.36D-02 DXNew= 5.0454D-01 2.8071D-01 Trust test= 9.01D-01 RLast= 9.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00271 0.00373 0.00790 0.00841 Eigenvalues --- 0.00914 0.01161 0.03927 0.04312 0.05450 Eigenvalues --- 0.05475 0.05610 0.05615 0.05696 0.05860 Eigenvalues --- 0.06611 0.07096 0.07234 0.09587 0.13021 Eigenvalues --- 0.15521 0.15927 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16153 0.16274 0.16383 0.22058 0.22290 Eigenvalues --- 0.27734 0.29089 0.30385 0.32565 0.32919 Eigenvalues --- 0.33017 0.33463 0.33851 0.33925 0.34006 Eigenvalues --- 0.34042 0.34098 0.34136 0.34185 0.34197 Eigenvalues --- 0.34824 0.34951 0.39042 0.52182 RFO step: Lambda=-7.43230346D-05 EMin= 2.30724051D-03 Quartic linear search produced a step of -0.09153. Iteration 1 RMS(Cart)= 0.01850646 RMS(Int)= 0.00008694 Iteration 2 RMS(Cart)= 0.00017536 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06052 -0.00004 0.00100 -0.00154 -0.00054 2.05998 R2 2.05910 0.00003 0.00101 -0.00136 -0.00035 2.05875 R3 2.05911 0.00007 0.00102 -0.00126 -0.00024 2.05887 R4 2.86917 0.00113 0.00198 0.00065 0.00262 2.87180 R5 2.91064 0.00227 0.00275 0.00367 0.00642 2.91706 R6 2.88187 0.00161 0.00214 0.00201 0.00415 2.88602 R7 2.69729 -0.00032 0.00220 -0.00387 -0.00167 2.69563 R8 2.07726 -0.00003 0.00115 -0.00172 -0.00058 2.07668 R9 2.06449 -0.00001 0.00096 -0.00140 -0.00043 2.06406 R10 2.80971 0.00104 0.00195 0.00011 0.00206 2.81178 R11 2.04756 -0.00019 0.00098 -0.00189 -0.00091 2.04665 R12 2.80367 0.00063 0.00184 -0.00089 0.00095 2.80462 R13 1.81575 -0.00010 0.00207 -0.00310 -0.00103 1.81472 R14 2.07714 0.00002 0.00124 -0.00172 -0.00047 2.07667 R15 2.05953 0.00002 0.00114 -0.00157 -0.00043 2.05910 R16 2.06476 0.00003 0.00105 -0.00143 -0.00038 2.06438 R17 2.06094 -0.00023 0.00098 -0.00201 -0.00102 2.05992 R18 2.06218 -0.00002 0.00106 -0.00157 -0.00050 2.06168 R19 2.05883 -0.00001 0.00101 -0.00147 -0.00046 2.05837 A1 1.89959 -0.00013 -0.00026 -0.00066 -0.00092 1.89867 A2 1.89596 -0.00021 -0.00028 -0.00066 -0.00094 1.89503 A3 1.93138 0.00008 0.00038 -0.00017 0.00021 1.93159 A4 1.89163 -0.00021 -0.00045 -0.00034 -0.00079 1.89084 A5 1.92510 0.00010 0.00030 0.00003 0.00033 1.92544 A6 1.91940 0.00035 0.00027 0.00176 0.00203 1.92143 A7 1.91964 -0.00013 0.00011 -0.00181 -0.00170 1.91794 A8 1.92936 -0.00048 -0.00012 -0.00394 -0.00405 1.92530 A9 1.84425 0.00020 -0.00073 0.00140 0.00066 1.84492 A10 1.94703 0.00050 0.00050 0.00245 0.00295 1.94997 A11 1.90666 -0.00012 0.00022 0.00072 0.00093 1.90759 A12 1.91402 0.00001 -0.00005 0.00117 0.00112 1.91514 A13 1.87904 -0.00022 -0.00029 0.00192 0.00161 1.88066 A14 1.87963 -0.00026 -0.00012 -0.00151 -0.00162 1.87801 A15 1.99651 0.00127 0.00141 0.00401 0.00542 2.00192 A16 1.86448 0.00003 -0.00055 -0.00191 -0.00247 1.86201 A17 1.92522 -0.00029 -0.00019 0.00113 0.00093 1.92615 A18 1.91381 -0.00060 -0.00039 -0.00400 -0.00438 1.90943 A19 2.06924 -0.00013 -0.00027 0.00066 0.00037 2.06961 A20 2.12124 0.00026 0.00043 0.00095 0.00138 2.12262 A21 2.06255 -0.00010 -0.00062 0.00133 0.00070 2.06325 A22 1.94669 0.00005 0.00045 -0.00052 -0.00007 1.94662 A23 1.95241 0.00040 0.00015 0.00236 0.00251 1.95492 A24 1.94275 -0.00008 0.00044 -0.00127 -0.00083 1.94192 A25 1.86645 -0.00018 -0.00042 -0.00010 -0.00052 1.86593 A26 1.85694 -0.00010 -0.00033 -0.00069 -0.00101 1.85593 A27 1.89419 -0.00012 -0.00036 0.00012 -0.00024 1.89395 A28 1.94004 0.00033 0.00056 0.00117 0.00174 1.94178 A29 1.93753 0.00019 0.00043 0.00070 0.00114 1.93867 A30 1.91332 0.00015 0.00020 0.00018 0.00038 1.91370 A31 1.88970 -0.00019 -0.00040 0.00018 -0.00022 1.88948 A32 1.88501 -0.00030 -0.00044 -0.00160 -0.00204 1.88297 A33 1.89691 -0.00020 -0.00041 -0.00074 -0.00116 1.89576 A34 1.86761 0.00152 0.00094 0.00725 0.00819 1.87580 D1 -1.09388 -0.00008 -0.00042 0.00243 0.00201 -1.09187 D2 1.06387 0.00014 0.00022 0.00158 0.00180 1.06567 D3 3.13346 0.00001 -0.00032 0.00172 0.00140 3.13486 D4 1.00912 -0.00012 -0.00030 0.00151 0.00121 1.01033 D5 -3.11632 0.00009 0.00034 0.00066 0.00101 -3.11531 D6 -1.04673 -0.00003 -0.00020 0.00080 0.00061 -1.04612 D7 3.09454 -0.00010 -0.00049 0.00222 0.00173 3.09627 D8 -1.03090 0.00012 0.00015 0.00137 0.00152 -1.02937 D9 1.03869 -0.00001 -0.00039 0.00151 0.00112 1.03981 D10 1.09078 -0.00026 0.00038 0.01760 0.01797 1.10875 D11 -0.91397 -0.00006 0.00122 0.01962 0.02084 -0.89313 D12 -3.04607 0.00006 0.00087 0.02320 0.02407 -3.02200 D13 -1.05663 0.00010 0.00010 0.02223 0.02232 -1.03431 D14 -3.06139 0.00030 0.00094 0.02425 0.02519 -3.03619 D15 1.08970 0.00042 0.00059 0.02783 0.02842 1.11813 D16 3.10755 -0.00016 -0.00032 0.01868 0.01835 3.12591 D17 1.10280 0.00004 0.00053 0.02070 0.02122 1.12402 D18 -1.02929 0.00016 0.00017 0.02427 0.02445 -1.00484 D19 3.07447 -0.00006 -0.00040 -0.01366 -0.01406 3.06041 D20 -1.10414 0.00005 -0.00023 -0.01216 -0.01239 -1.11653 D21 0.99177 0.00002 -0.00034 -0.01253 -0.01286 0.97891 D22 -1.06685 -0.00021 0.00001 -0.01707 -0.01706 -1.08391 D23 1.03771 -0.00011 0.00019 -0.01557 -0.01539 1.02233 D24 3.13363 -0.00014 0.00008 -0.01594 -0.01586 3.11777 D25 1.04786 -0.00003 0.00059 -0.01376 -0.01317 1.03469 D26 -3.13076 0.00008 0.00076 -0.01227 -0.01150 3.14093 D27 -1.03484 0.00005 0.00065 -0.01263 -0.01198 -1.04681 D28 2.95743 0.00012 0.00025 0.00105 0.00130 2.95873 D29 0.89290 0.00022 0.00041 0.00205 0.00246 0.89535 D30 -1.24598 -0.00033 -0.00033 -0.00221 -0.00254 -1.24852 D31 -1.04820 -0.00012 -0.00078 -0.00313 -0.00392 -1.05212 D32 2.35955 -0.00020 0.00122 -0.01607 -0.01485 2.34470 D33 1.07296 0.00028 -0.00030 0.00310 0.00280 1.07576 D34 -1.80247 0.00020 0.00170 -0.00984 -0.00813 -1.81061 D35 3.12165 -0.00021 -0.00131 -0.00097 -0.00228 3.11937 D36 0.24622 -0.00029 0.00069 -0.01391 -0.01322 0.23300 D37 1.30886 -0.00007 -0.00079 0.00127 0.00047 1.30933 D38 -2.88467 0.00001 -0.00092 0.00239 0.00147 -2.88320 D39 -0.76222 0.00007 -0.00097 0.00332 0.00235 -0.75987 D40 -1.56755 -0.00015 0.00115 -0.01153 -0.01038 -1.57793 D41 0.52210 -0.00007 0.00102 -0.01040 -0.00938 0.51272 D42 2.64455 -0.00001 0.00097 -0.00948 -0.00850 2.63604 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.064700 0.001800 NO RMS Displacement 0.018530 0.001200 NO Predicted change in Energy=-4.764900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967599 -0.996380 -0.420904 2 1 0 -2.153003 -0.900873 -1.490863 3 1 0 -1.666677 -2.021380 -0.207107 4 1 0 -2.896145 -0.793568 0.111726 5 6 0 -0.887137 -0.025244 0.025133 6 6 0 0.443130 -0.357836 -0.683807 7 1 0 0.295226 -0.206153 -1.762124 8 1 0 0.636357 -1.423278 -0.540585 9 6 0 1.614759 0.425502 -0.206734 10 1 0 0.047247 0.245347 1.708411 11 1 0 1.589255 1.504262 -0.299467 12 6 0 2.917205 -0.223007 0.086090 13 1 0 3.452507 -0.487563 -0.836463 14 1 0 3.577050 0.426910 0.660110 15 1 0 2.780270 -1.154676 0.639833 16 6 0 -1.324994 1.413530 -0.240561 17 1 0 -0.597253 2.126175 0.147723 18 1 0 -1.445387 1.595980 -1.309431 19 1 0 -2.276557 1.604027 0.254097 20 8 0 -0.737796 -0.231763 1.428645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090096 0.000000 3 H 1.089444 1.772027 0.000000 4 H 1.089507 1.769765 1.766570 0.000000 5 C 1.519689 2.160413 2.155500 2.152658 0.000000 6 C 2.507683 2.772388 2.728719 3.460274 1.543639 7 H 2.746581 2.559305 3.092279 3.747162 2.150580 8 H 2.641430 2.992735 2.402686 3.647001 2.143728 9 C 3.860169 4.195746 4.093293 4.683568 2.552727 10 H 3.183626 4.048491 3.427069 3.506039 1.944150 11 H 4.349617 4.605279 4.799977 5.056473 2.928697 12 C 4.971565 5.352877 4.932756 5.841339 3.809966 13 H 5.459774 5.658693 5.380960 6.426359 4.448437 14 H 5.825589 6.262843 5.851740 6.610034 4.531733 15 H 4.867493 5.379727 4.609102 5.712354 3.886302 16 C 2.500626 2.757773 3.452025 2.732015 1.527214 17 H 3.457099 3.777346 4.297882 3.716329 2.174319 18 H 2.789716 2.601521 3.788058 3.135973 2.172802 19 H 2.704293 3.055270 3.705164 2.480448 2.153471 20 O 2.349018 3.312710 2.596389 2.590053 1.426464 6 7 8 9 10 6 C 0.000000 7 H 1.098931 0.000000 8 H 1.092253 1.757817 0.000000 9 C 1.487928 2.135273 2.118186 0.000000 10 H 2.498652 3.508556 2.861703 2.481397 0.000000 11 H 2.220074 2.596035 3.088146 1.083039 2.827407 12 C 2.594604 3.207952 2.652478 1.484141 3.329856 13 H 3.016038 3.302190 2.982248 2.146523 4.313854 14 H 3.499057 4.127755 3.675941 2.145229 3.686653 15 H 2.801643 3.583928 2.462092 2.138236 3.251360 16 C 2.541744 2.750207 3.461848 3.101530 2.654466 17 H 2.818536 3.143849 3.820233 2.812637 2.527577 18 H 2.788421 2.546045 3.747092 3.456942 3.627607 19 H 3.482135 3.735769 4.275648 4.091898 3.059593 20 O 2.423414 3.353923 2.680648 2.939554 0.960310 11 12 13 14 15 11 H 0.000000 12 C 2.212592 0.000000 13 H 2.779827 1.098928 0.000000 14 H 2.456177 1.089627 1.758267 0.000000 15 H 3.061169 1.092424 1.753965 1.771068 0.000000 16 C 2.916255 4.558640 5.176269 5.080813 4.921785 17 H 2.316802 4.227750 4.919431 4.535951 4.734323 18 H 3.199607 4.928326 5.343614 5.520026 5.405730 19 H 3.906519 5.508307 6.195663 5.984578 5.773278 20 O 3.378656 3.893785 4.770198 4.431974 3.721664 16 17 18 19 20 16 C 0.000000 17 H 1.090061 0.000000 18 H 1.090993 1.767409 0.000000 19 H 1.089242 1.761822 1.770743 0.000000 20 O 2.416203 2.687078 3.367253 2.667860 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.970690 -1.002067 -0.411193 2 1 0 -2.159820 -0.907734 -1.480605 3 1 0 -1.667000 -2.026300 -0.197632 4 1 0 -2.897878 -0.800723 0.124352 5 6 0 -0.890717 -0.028427 0.030548 6 6 0 0.437867 -0.358874 -0.682539 7 1 0 0.286096 -0.208297 -1.760473 8 1 0 0.633711 -1.423818 -0.539165 9 6 0 1.609486 0.427174 -0.209923 10 1 0 0.048677 0.245304 1.710527 11 1 0 1.581505 1.505812 -0.303372 12 6 0 2.914196 -0.218495 0.079076 13 1 0 3.446978 -0.482665 -0.845045 14 1 0 3.574624 0.433177 0.650429 15 1 0 2.780967 -1.150022 0.633960 16 6 0 -1.332345 1.409265 -0.234765 17 1 0 -0.604761 2.123662 0.150581 18 1 0 -1.456636 1.590671 -1.303367 19 1 0 -2.282650 1.598219 0.262894 20 8 0 -0.736324 -0.233593 1.433712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3482688 1.5115363 1.4709492 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 327.1477772234 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 = 327.1356915452 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.96D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001750 -0.000569 -0.002803 Ang= 0.38 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) = -311.661221046 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 6 -0.000024809 -0.000087303 -0.000069889 2 1 -0.000005714 0.000015514 -0.000164134 3 1 -0.000010435 -0.000178007 0.000017463 4 1 -0.000126869 0.000022496 0.000045299 5 6 0.000090683 -0.000198270 0.001213832 6 6 0.000125901 -0.000087373 -0.000180427 7 1 -0.000076924 0.000022352 -0.000030921 8 1 0.000064432 -0.000214706 -0.000035399 9 6 -0.000171029 0.000181427 -0.000200870 10 1 0.000222607 0.000061555 0.000119251 11 1 -0.000122742 0.000293821 0.000048637 12 6 -0.000074633 0.000092334 0.000122756 13 1 0.000092035 -0.000109840 -0.000124424 14 1 0.000100081 0.000072868 0.000035925 15 1 -0.000008432 -0.000159329 0.000125235 16 6 0.000104284 0.000052379 -0.000241844 17 1 0.000323985 0.000167913 0.000051553 18 1 -0.000036085 0.000018159 -0.000099473 19 1 -0.000120489 0.000078699 0.000125585 20 8 -0.000345846 -0.000044688 -0.000758155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213832 RMS 0.000226423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673758 RMS 0.000166139 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.21D-05 DEPred=-4.76D-05 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 5.0454D-01 2.5929D-01 Trust test= 6.74D-01 RLast= 8.64D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00258 0.00363 0.00374 0.00719 0.00826 Eigenvalues --- 0.00874 0.01163 0.04039 0.04209 0.05434 Eigenvalues --- 0.05481 0.05603 0.05608 0.05680 0.06058 Eigenvalues --- 0.06628 0.07081 0.07217 0.09647 0.13060 Eigenvalues --- 0.14959 0.15618 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16035 0.16186 0.17221 0.22074 0.23955 Eigenvalues --- 0.27855 0.28522 0.29391 0.32664 0.32925 Eigenvalues --- 0.33019 0.33358 0.33844 0.33924 0.33983 Eigenvalues --- 0.34090 0.34115 0.34181 0.34196 0.34246 Eigenvalues --- 0.34321 0.34973 0.39565 0.52428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.46500318D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77271 0.22729 Iteration 1 RMS(Cart)= 0.01580151 RMS(Int)= 0.00009409 Iteration 2 RMS(Cart)= 0.00013063 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 0.00016 0.00012 0.00000 0.00013 2.06011 R2 2.05875 0.00017 0.00008 0.00012 0.00020 2.05895 R3 2.05887 0.00013 0.00006 0.00010 0.00016 2.05903 R4 2.87180 0.00031 -0.00060 0.00215 0.00155 2.87335 R5 2.91706 0.00003 -0.00146 0.00349 0.00204 2.91909 R6 2.88602 0.00025 -0.00094 0.00283 0.00189 2.88791 R7 2.69563 -0.00064 0.00038 -0.00227 -0.00189 2.69374 R8 2.07668 0.00004 0.00013 -0.00028 -0.00015 2.07653 R9 2.06406 0.00022 0.00010 0.00018 0.00028 2.06434 R10 2.81178 0.00005 -0.00047 0.00116 0.00069 2.81247 R11 2.04665 0.00029 0.00021 0.00007 0.00027 2.04692 R12 2.80462 0.00017 -0.00021 0.00081 0.00060 2.80522 R13 1.81472 0.00025 0.00023 -0.00034 -0.00011 1.81462 R14 2.07667 0.00018 0.00011 0.00007 0.00018 2.07685 R15 2.05910 0.00012 0.00010 -0.00003 0.00007 2.05916 R16 2.06438 0.00020 0.00009 0.00017 0.00026 2.06464 R17 2.05992 0.00034 0.00023 0.00013 0.00036 2.06028 R18 2.06168 0.00010 0.00011 -0.00011 0.00000 2.06168 R19 2.05837 0.00018 0.00010 0.00008 0.00018 2.05855 A1 1.89867 -0.00003 0.00021 -0.00062 -0.00041 1.89826 A2 1.89503 0.00000 0.00021 -0.00060 -0.00039 1.89464 A3 1.93159 -0.00005 -0.00005 -0.00017 -0.00022 1.93137 A4 1.89084 -0.00004 0.00018 -0.00050 -0.00032 1.89052 A5 1.92544 0.00009 -0.00008 0.00066 0.00058 1.92602 A6 1.92143 0.00002 -0.00046 0.00119 0.00073 1.92216 A7 1.91794 0.00012 0.00039 -0.00049 -0.00011 1.91783 A8 1.92530 0.00023 0.00092 -0.00124 -0.00032 1.92499 A9 1.84492 -0.00013 -0.00015 0.00085 0.00070 1.84561 A10 1.94997 -0.00044 -0.00067 -0.00121 -0.00187 1.94810 A11 1.90759 0.00015 -0.00021 0.00114 0.00092 1.90851 A12 1.91514 0.00009 -0.00026 0.00109 0.00084 1.91598 A13 1.88066 0.00015 -0.00037 0.00039 0.00002 1.88068 A14 1.87801 0.00022 0.00037 0.00061 0.00097 1.87898 A15 2.00192 -0.00067 -0.00123 0.00047 -0.00076 2.00117 A16 1.86201 -0.00009 0.00056 -0.00105 -0.00049 1.86152 A17 1.92615 0.00013 -0.00021 -0.00020 -0.00041 1.92575 A18 1.90943 0.00030 0.00100 -0.00030 0.00069 1.91012 A19 2.06961 -0.00011 -0.00008 0.00012 0.00002 2.06964 A20 2.12262 0.00003 -0.00031 0.00111 0.00079 2.12341 A21 2.06325 0.00010 -0.00016 0.00134 0.00117 2.06442 A22 1.94662 0.00005 0.00002 0.00020 0.00022 1.94683 A23 1.95492 0.00002 -0.00057 0.00149 0.00092 1.95584 A24 1.94192 0.00000 0.00019 -0.00050 -0.00032 1.94161 A25 1.86593 -0.00002 0.00012 -0.00032 -0.00020 1.86573 A26 1.85593 -0.00004 0.00023 -0.00078 -0.00055 1.85538 A27 1.89395 -0.00002 0.00005 -0.00021 -0.00015 1.89380 A28 1.94178 -0.00013 -0.00039 0.00020 -0.00019 1.94159 A29 1.93867 0.00002 -0.00026 0.00067 0.00041 1.93908 A30 1.91370 0.00007 -0.00009 0.00069 0.00061 1.91431 A31 1.88948 0.00001 0.00005 -0.00033 -0.00028 1.88920 A32 1.88297 0.00003 0.00046 -0.00091 -0.00044 1.88253 A33 1.89576 -0.00001 0.00026 -0.00040 -0.00014 1.89561 A34 1.87580 0.00011 -0.00186 0.00501 0.00315 1.87895 D1 -1.09187 0.00016 -0.00046 0.00395 0.00350 -1.08837 D2 1.06567 -0.00015 -0.00041 0.00125 0.00084 1.06651 D3 3.13486 0.00000 -0.00032 0.00239 0.00207 3.13693 D4 1.01033 0.00016 -0.00028 0.00349 0.00322 1.01355 D5 -3.11531 -0.00016 -0.00023 0.00079 0.00056 -3.11475 D6 -1.04612 0.00000 -0.00014 0.00193 0.00180 -1.04433 D7 3.09627 0.00018 -0.00039 0.00404 0.00365 3.09992 D8 -1.02937 -0.00014 -0.00035 0.00134 0.00099 -1.02838 D9 1.03981 0.00002 -0.00025 0.00248 0.00223 1.04204 D10 1.10875 0.00002 -0.00409 -0.01806 -0.02215 1.08660 D11 -0.89313 -0.00006 -0.00474 -0.01733 -0.02207 -0.91520 D12 -3.02200 -0.00016 -0.00547 -0.01770 -0.02318 -3.04517 D13 -1.03431 -0.00005 -0.00507 -0.01531 -0.02038 -1.05469 D14 -3.03619 -0.00013 -0.00573 -0.01458 -0.02030 -3.05650 D15 1.11813 -0.00023 -0.00646 -0.01495 -0.02141 1.09671 D16 3.12591 0.00002 -0.00417 -0.01667 -0.02084 3.10506 D17 1.12402 -0.00006 -0.00482 -0.01594 -0.02077 1.10326 D18 -1.00484 -0.00016 -0.00556 -0.01631 -0.02187 -1.02671 D19 3.06041 0.00007 0.00320 0.00500 0.00819 3.06861 D20 -1.11653 0.00001 0.00282 0.00517 0.00799 -1.10855 D21 0.97891 0.00006 0.00292 0.00555 0.00847 0.98738 D22 -1.08391 0.00008 0.00388 0.00266 0.00653 -1.07738 D23 1.02233 0.00003 0.00350 0.00283 0.00633 1.02865 D24 3.11777 0.00008 0.00361 0.00320 0.00681 3.12458 D25 1.03469 0.00004 0.00299 0.00404 0.00704 1.04172 D26 3.14093 -0.00001 0.00261 0.00422 0.00683 -3.13543 D27 -1.04681 0.00003 0.00272 0.00459 0.00731 -1.03950 D28 2.95873 -0.00006 -0.00030 -0.00144 -0.00174 2.95699 D29 0.89535 -0.00021 -0.00056 -0.00191 -0.00246 0.89289 D30 -1.24852 0.00018 0.00058 -0.00186 -0.00128 -1.24980 D31 -1.05212 0.00008 0.00089 -0.00199 -0.00110 -1.05322 D32 2.34470 -0.00001 0.00338 -0.01378 -0.01040 2.33430 D33 1.07576 -0.00011 -0.00064 -0.00129 -0.00193 1.07383 D34 -1.81061 -0.00020 0.00185 -0.01308 -0.01123 -1.82184 D35 3.11937 0.00003 0.00052 -0.00287 -0.00236 3.11701 D36 0.23300 -0.00006 0.00300 -0.01466 -0.01166 0.22135 D37 1.30933 -0.00002 -0.00011 -0.00043 -0.00054 1.30880 D38 -2.88320 0.00000 -0.00033 0.00033 -0.00001 -2.88321 D39 -0.75987 -0.00001 -0.00053 0.00075 0.00022 -0.75966 D40 -1.57793 -0.00008 0.00236 -0.01200 -0.00965 -1.58758 D41 0.51272 -0.00006 0.00213 -0.01125 -0.00912 0.50360 D42 2.63604 -0.00006 0.00193 -0.01082 -0.00889 2.62715 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.054254 0.001800 NO RMS Displacement 0.015833 0.001200 NO Predicted change in Energy=-1.625411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973751 -0.992714 -0.427303 2 1 0 -2.154974 -0.890668 -1.497443 3 1 0 -1.681252 -2.021166 -0.217908 4 1 0 -2.902943 -0.786213 0.102949 5 6 0 -0.887157 -0.030959 0.026888 6 6 0 0.442527 -0.366969 -0.683876 7 1 0 0.289784 -0.228730 -1.763243 8 1 0 0.641441 -1.429940 -0.529383 9 6 0 1.612267 0.428295 -0.220973 10 1 0 0.047008 0.221878 1.714423 11 1 0 1.581510 1.505721 -0.328177 12 6 0 2.915961 -0.210872 0.087993 13 1 0 3.453691 -0.494075 -0.827698 14 1 0 3.573844 0.451895 0.649501 15 1 0 2.779799 -1.131201 0.660832 16 6 0 -1.315049 1.412995 -0.232615 17 1 0 -0.579343 2.118608 0.154040 18 1 0 -1.439403 1.599972 -1.300251 19 1 0 -2.262410 1.610442 0.267562 20 8 0 -0.741093 -0.246285 1.428406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.089548 1.771905 0.000000 4 H 1.089590 1.769639 1.766518 0.000000 5 C 1.520509 2.161028 2.156719 2.153970 0.000000 6 C 2.509141 2.771852 2.732020 3.462229 1.544717 7 H 2.737152 2.546695 3.079914 3.739915 2.151481 8 H 2.653454 3.007971 2.416913 3.657442 2.145507 9 C 3.862818 4.190602 4.104526 4.686904 2.553325 10 H 3.185230 4.050008 3.428123 3.509317 1.945345 11 H 4.346480 4.590335 4.805903 5.054616 2.929467 12 C 4.978564 5.356315 4.950263 5.847297 3.807862 13 H 5.464987 5.662417 5.391798 6.431037 4.448343 14 H 5.832857 6.263482 5.872347 6.616676 4.530047 15 H 4.878468 5.391474 4.633054 5.720472 3.880591 16 C 2.501845 2.759009 3.453663 2.733227 1.528214 17 H 3.458708 3.777003 4.300032 3.720176 2.175214 18 H 2.787398 2.598887 3.787162 3.131261 2.173984 19 H 2.709720 3.063060 3.709717 2.486229 2.154864 20 O 2.349523 3.312835 2.597008 2.592673 1.425466 6 7 8 9 10 6 C 0.000000 7 H 1.098850 0.000000 8 H 1.092402 1.757548 0.000000 9 C 1.488293 2.135237 2.119117 0.000000 10 H 2.501003 3.515131 2.848950 2.497679 0.000000 11 H 2.220534 2.595437 3.089064 1.083183 2.859224 12 C 2.595771 3.213129 2.653436 1.484457 3.326175 13 H 3.017275 3.309978 2.978856 2.147026 4.310504 14 H 3.500512 4.131541 3.678323 2.146175 3.691278 15 H 2.802700 3.590371 2.465447 2.138396 3.226301 16 C 2.541847 2.759271 3.463842 3.088519 2.657991 17 H 2.815034 3.152991 3.814390 2.793018 2.534699 18 H 2.791135 2.559024 3.755598 3.442435 3.632743 19 H 3.483113 3.744385 4.279181 4.080350 3.058583 20 O 2.424305 3.354047 2.673084 2.951917 0.960253 11 12 13 14 15 11 H 0.000000 12 C 2.213741 0.000000 13 H 2.784559 1.099021 0.000000 14 H 2.456786 1.089662 1.758242 0.000000 15 H 3.060620 1.092561 1.753790 1.771110 0.000000 16 C 2.899618 4.543257 5.170292 5.059952 4.902954 17 H 2.297270 4.200952 4.904619 4.502486 4.701269 18 H 3.174859 4.916867 5.343286 5.500206 5.395073 19 H 3.891220 5.492264 6.188893 5.962380 5.752837 20 O 3.398469 3.895126 4.769446 4.439913 3.710650 16 17 18 19 20 16 C 0.000000 17 H 1.090254 0.000000 18 H 1.090995 1.767385 0.000000 19 H 1.089337 1.761770 1.770731 0.000000 20 O 2.416946 2.691262 3.367769 2.666346 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.980520 -0.985495 -0.424361 2 1 0 -2.164258 -0.877102 -1.493448 3 1 0 -1.689977 -2.015791 -0.221404 4 1 0 -2.907835 -0.779685 0.109432 5 6 0 -0.890426 -0.028887 0.032307 6 6 0 0.436599 -0.364173 -0.683750 7 1 0 0.281405 -0.219606 -1.761937 8 1 0 0.633332 -1.428457 -0.535641 9 6 0 1.609457 0.425698 -0.219504 10 1 0 0.048706 0.212369 1.718780 11 1 0 1.581038 1.503771 -0.320681 12 6 0 2.912390 -0.218309 0.082545 13 1 0 3.447064 -0.497746 -0.836087 14 1 0 3.573327 0.439758 0.645993 15 1 0 2.775474 -1.141457 0.650649 16 6 0 -1.315481 1.417506 -0.218113 17 1 0 -0.577069 2.119196 0.170518 18 1 0 -1.442138 1.610677 -1.284375 19 1 0 -2.261065 1.614471 0.285604 20 8 0 -0.741265 -0.252304 1.432231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3434429 1.5118494 1.4714720 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 327.0892156480 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 = 327.0771245596 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.97D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004308 0.000219 0.001881 Ang= -0.54 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) = -311.661233634 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 6 0.000186704 0.000024472 0.000044617 2 1 0.000013386 0.000050070 -0.000090611 3 1 0.000061342 -0.000107404 0.000030497 4 1 -0.000037605 0.000051867 0.000088030 5 6 0.000062033 0.000042090 0.000186733 6 6 0.000089386 0.000161355 0.000027229 7 1 -0.000142361 0.000144979 -0.000020576 8 1 -0.000107720 -0.000144071 0.000023643 9 6 -0.000151527 -0.000001544 0.000088271 10 1 0.000162411 0.000226662 -0.000112710 11 1 -0.000004683 0.000048578 -0.000013737 12 6 -0.000154471 0.000033645 -0.000021051 13 1 0.000054958 -0.000096109 -0.000080653 14 1 0.000011139 0.000103877 0.000022931 15 1 0.000016729 -0.000134697 0.000103452 16 6 0.000147411 -0.000152367 -0.000002920 17 1 0.000154040 0.000034158 0.000058117 18 1 0.000010908 -0.000042142 -0.000114567 19 1 -0.000116743 -0.000065240 0.000068219 20 8 -0.000255336 -0.000178179 -0.000284914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284914 RMS 0.000109830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418946 RMS 0.000105793 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.26D-05 DEPred=-1.63D-05 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.0454D-01 2.1968D-01 Trust test= 7.74D-01 RLast= 7.32D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00269 0.00369 0.00480 0.00520 0.00825 Eigenvalues --- 0.00897 0.01203 0.04050 0.04248 0.05438 Eigenvalues --- 0.05492 0.05604 0.05606 0.05675 0.06010 Eigenvalues --- 0.06633 0.07074 0.07223 0.09795 0.13056 Eigenvalues --- 0.15452 0.15818 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16133 0.16799 0.17326 0.22119 0.23837 Eigenvalues --- 0.28153 0.29192 0.29739 0.32790 0.32831 Eigenvalues --- 0.32934 0.33113 0.33855 0.33870 0.33957 Eigenvalues --- 0.34032 0.34100 0.34168 0.34182 0.34196 Eigenvalues --- 0.34402 0.34963 0.40153 0.52511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.21109365D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78746 0.17647 0.03608 Iteration 1 RMS(Cart)= 0.00615179 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00009 -0.00001 0.00022 0.00021 2.06032 R2 2.05895 0.00012 -0.00003 0.00034 0.00031 2.05926 R3 2.05903 0.00008 -0.00002 0.00024 0.00021 2.05924 R4 2.87335 -0.00019 -0.00042 0.00043 0.00000 2.87335 R5 2.91909 -0.00042 -0.00066 0.00023 -0.00044 2.91866 R6 2.88791 -0.00027 -0.00055 0.00048 -0.00007 2.88783 R7 2.69374 -0.00041 0.00046 -0.00191 -0.00144 2.69230 R8 2.07653 0.00006 0.00005 0.00000 0.00005 2.07658 R9 2.06434 0.00012 -0.00004 0.00038 0.00034 2.06468 R10 2.81247 -0.00017 -0.00022 0.00005 -0.00017 2.81229 R11 2.04692 0.00005 -0.00003 0.00017 0.00015 2.04707 R12 2.80522 -0.00002 -0.00016 0.00029 0.00013 2.80535 R13 1.81462 0.00021 0.00006 0.00015 0.00021 1.81483 R14 2.07685 0.00012 -0.00002 0.00032 0.00030 2.07714 R15 2.05916 0.00008 0.00000 0.00017 0.00017 2.05934 R16 2.06464 0.00017 -0.00004 0.00047 0.00043 2.06507 R17 2.06028 0.00015 -0.00004 0.00043 0.00039 2.06068 R18 2.06168 0.00010 0.00002 0.00019 0.00020 2.06189 R19 2.05855 0.00012 -0.00002 0.00032 0.00030 2.05885 A1 1.89826 0.00004 0.00012 -0.00002 0.00010 1.89836 A2 1.89464 0.00006 0.00012 0.00003 0.00015 1.89478 A3 1.93137 -0.00005 0.00004 -0.00032 -0.00028 1.93109 A4 1.89052 0.00004 0.00010 -0.00003 0.00007 1.89059 A5 1.92602 -0.00002 -0.00014 0.00024 0.00010 1.92612 A6 1.92216 -0.00008 -0.00023 0.00010 -0.00013 1.92203 A7 1.91783 -0.00005 0.00008 -0.00041 -0.00033 1.91751 A8 1.92499 0.00011 0.00021 0.00034 0.00056 1.92554 A9 1.84561 0.00000 -0.00017 0.00064 0.00047 1.84608 A10 1.94810 -0.00006 0.00029 -0.00122 -0.00092 1.94717 A11 1.90851 0.00002 -0.00023 0.00034 0.00011 1.90862 A12 1.91598 -0.00002 -0.00022 0.00041 0.00019 1.91618 A13 1.88068 -0.00004 -0.00006 -0.00037 -0.00044 1.88025 A14 1.87898 -0.00007 -0.00015 -0.00043 -0.00058 1.87840 A15 2.00117 -0.00014 -0.00003 -0.00073 -0.00076 2.00041 A16 1.86152 0.00004 0.00019 0.00030 0.00050 1.86201 A17 1.92575 0.00011 0.00005 0.00062 0.00068 1.92642 A18 1.91012 0.00011 0.00001 0.00064 0.00065 1.91077 A19 2.06964 0.00002 -0.00002 0.00011 0.00009 2.06973 A20 2.12341 -0.00007 -0.00022 0.00026 0.00005 2.12346 A21 2.06442 0.00006 -0.00027 0.00094 0.00067 2.06509 A22 1.94683 0.00006 -0.00004 0.00040 0.00036 1.94719 A23 1.95584 -0.00011 -0.00029 0.00006 -0.00022 1.95561 A24 1.94161 0.00006 0.00010 0.00006 0.00016 1.94177 A25 1.86573 0.00003 0.00006 0.00002 0.00008 1.86581 A26 1.85538 -0.00005 0.00015 -0.00051 -0.00036 1.85502 A27 1.89380 0.00002 0.00004 -0.00007 -0.00003 1.89377 A28 1.94159 -0.00008 -0.00002 -0.00036 -0.00038 1.94121 A29 1.93908 -0.00006 -0.00013 -0.00005 -0.00018 1.93891 A30 1.91431 -0.00009 -0.00014 -0.00008 -0.00022 1.91408 A31 1.88920 0.00007 0.00007 0.00013 0.00020 1.88940 A32 1.88253 0.00010 0.00017 0.00019 0.00035 1.88288 A33 1.89561 0.00007 0.00007 0.00018 0.00026 1.89587 A34 1.87895 -0.00037 -0.00097 0.00037 -0.00059 1.87836 D1 -1.08837 0.00000 -0.00082 0.00030 -0.00052 -1.08889 D2 1.06651 -0.00003 -0.00024 -0.00129 -0.00153 1.06498 D3 3.13693 0.00000 -0.00049 -0.00025 -0.00074 3.13619 D4 1.01355 0.00001 -0.00073 0.00022 -0.00050 1.01305 D5 -3.11475 -0.00002 -0.00016 -0.00136 -0.00152 -3.11627 D6 -1.04433 0.00001 -0.00040 -0.00032 -0.00073 -1.04506 D7 3.09992 0.00000 -0.00084 0.00041 -0.00043 3.09949 D8 -1.02838 -0.00003 -0.00027 -0.00118 -0.00145 -1.02983 D9 1.04204 0.00000 -0.00051 -0.00014 -0.00066 1.04138 D10 1.08660 0.00006 0.00406 0.00359 0.00765 1.09426 D11 -0.91520 0.00007 0.00394 0.00364 0.00758 -0.90762 D12 -3.04517 0.00008 0.00406 0.00362 0.00768 -3.03750 D13 -1.05469 -0.00001 0.00353 0.00428 0.00781 -1.04689 D14 -3.05650 0.00000 0.00341 0.00433 0.00774 -3.04876 D15 1.09671 0.00001 0.00353 0.00431 0.00783 1.10455 D16 3.10506 0.00004 0.00377 0.00433 0.00809 3.11316 D17 1.10326 0.00006 0.00365 0.00437 0.00802 1.11128 D18 -1.02671 0.00006 0.00377 0.00435 0.00812 -1.01860 D19 3.06861 0.00003 -0.00123 0.00331 0.00208 3.07069 D20 -1.10855 0.00002 -0.00125 0.00321 0.00196 -1.10659 D21 0.98738 0.00002 -0.00134 0.00336 0.00202 0.98940 D22 -1.07738 0.00001 -0.00077 0.00219 0.00141 -1.07596 D23 1.02865 0.00000 -0.00079 0.00208 0.00129 1.02995 D24 3.12458 -0.00001 -0.00088 0.00223 0.00135 3.12594 D25 1.04172 -0.00002 -0.00102 0.00209 0.00107 1.04280 D26 -3.13543 -0.00003 -0.00104 0.00199 0.00095 -3.13448 D27 -1.03950 -0.00003 -0.00112 0.00214 0.00101 -1.03848 D28 2.95699 -0.00001 0.00032 0.00162 0.00194 2.95894 D29 0.89289 0.00003 0.00044 0.00158 0.00202 0.89490 D30 -1.24980 0.00011 0.00036 0.00260 0.00297 -1.24683 D31 -1.05322 -0.00005 0.00038 -0.00523 -0.00485 -1.05807 D32 2.33430 -0.00007 0.00275 -0.01151 -0.00876 2.32554 D33 1.07383 -0.00013 0.00031 -0.00576 -0.00545 1.06838 D34 -1.82184 -0.00014 0.00268 -0.01204 -0.00936 -1.83120 D35 3.11701 0.00005 0.00058 -0.00465 -0.00406 3.11295 D36 0.22135 0.00004 0.00295 -0.01093 -0.00797 0.21337 D37 1.30880 -0.00002 0.00010 -0.00274 -0.00264 1.30616 D38 -2.88321 -0.00002 -0.00005 -0.00239 -0.00244 -2.88565 D39 -0.75966 -0.00004 -0.00013 -0.00239 -0.00252 -0.76218 D40 -1.58758 -0.00003 0.00242 -0.00889 -0.00646 -1.59404 D41 0.50360 -0.00003 0.00228 -0.00854 -0.00626 0.49734 D42 2.62715 -0.00005 0.00220 -0.00854 -0.00635 2.62081 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.022611 0.001800 NO RMS Displacement 0.006155 0.001200 NO Predicted change in Energy=-4.309640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971084 -0.994851 -0.425084 2 1 0 -2.155972 -0.892727 -1.494704 3 1 0 -1.674907 -2.022700 -0.217045 4 1 0 -2.899170 -0.791110 0.108395 5 6 0 -0.885834 -0.030046 0.025846 6 6 0 0.442225 -0.362660 -0.689041 7 1 0 0.287493 -0.217127 -1.767194 8 1 0 0.639874 -1.427016 -0.541349 9 6 0 1.612726 0.428920 -0.222059 10 1 0 0.052091 0.228050 1.709352 11 1 0 1.584351 1.506791 -0.326198 12 6 0 2.913321 -0.214308 0.091842 13 1 0 3.452671 -0.502019 -0.821676 14 1 0 3.572052 0.447608 0.653539 15 1 0 2.772442 -1.132937 0.666695 16 6 0 -1.317205 1.412885 -0.233366 17 1 0 -0.580634 2.119947 0.149565 18 1 0 -1.446298 1.598369 -1.300810 19 1 0 -2.262901 1.609102 0.270772 20 8 0 -0.734783 -0.244155 1.426244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090275 0.000000 3 H 1.089713 1.772195 0.000000 4 H 1.089703 1.769914 1.766789 0.000000 5 C 1.520511 2.160912 2.156919 2.153962 0.000000 6 C 2.508665 2.771406 2.731439 3.461848 1.544486 7 H 2.739942 2.549747 3.084488 3.741939 2.150974 8 H 2.649035 3.001850 2.412099 3.653953 2.144999 9 C 3.861611 4.191594 4.101097 4.685603 2.552432 10 H 3.185050 4.049402 3.429198 3.508801 1.944353 11 H 4.348461 4.594900 4.805412 5.056795 2.930464 12 C 4.973317 5.354915 4.941409 5.841064 3.804194 13 H 5.460521 5.662376 5.382389 6.426079 4.445636 14 H 5.828419 6.262723 5.864376 6.611226 4.527129 15 H 4.869506 5.386892 4.620777 5.709266 3.874279 16 C 2.502300 2.758686 3.454195 2.734411 1.528176 17 H 3.459124 3.776442 4.300391 3.721767 2.175069 18 H 2.786949 2.597458 3.786680 3.131502 2.173907 19 H 2.711078 3.063901 3.711292 2.488417 2.154787 20 O 2.349341 3.312455 2.597586 2.592383 1.424701 6 7 8 9 10 6 C 0.000000 7 H 1.098879 0.000000 8 H 1.092580 1.758038 0.000000 9 C 1.488201 2.135664 2.119642 0.000000 10 H 2.500686 3.512829 2.854887 2.491240 0.000000 11 H 2.220575 2.594264 3.089587 1.083262 2.850695 12 C 2.595786 3.217296 2.653328 1.484528 3.316422 13 H 3.016587 3.315648 2.974228 2.147460 4.301517 14 H 3.500696 4.134023 3.679624 2.146154 3.681449 15 H 2.803793 3.596873 2.468541 2.138743 3.215544 16 C 2.540826 2.754019 3.462665 3.090762 2.655741 17 H 2.812977 3.144762 3.814177 2.794371 2.532302 18 H 2.790415 2.553345 3.752579 3.448035 3.630981 19 H 3.482355 3.740712 4.278277 4.081201 3.055488 20 O 2.423597 3.353181 2.675867 2.946309 0.960364 11 12 13 14 15 11 H 0.000000 12 C 2.214295 0.000000 13 H 2.787730 1.099177 0.000000 14 H 2.456157 1.089753 1.758494 0.000000 15 H 3.060321 1.092787 1.753859 1.771348 0.000000 16 C 2.904559 4.544323 5.173460 5.061936 4.900667 17 H 2.299885 4.202357 4.907705 4.505054 4.700191 18 H 3.184822 4.922556 5.351738 5.507047 5.397118 19 H 3.894636 5.490913 6.190157 5.961733 5.747192 20 O 3.393413 3.884609 4.759666 4.429948 3.696955 16 17 18 19 20 16 C 0.000000 17 H 1.090463 0.000000 18 H 1.091103 1.767769 0.000000 19 H 1.089494 1.762293 1.771109 0.000000 20 O 2.416465 2.691217 3.367190 2.665487 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.978212 -0.989168 -0.420492 2 1 0 -2.166832 -0.879912 -1.488755 3 1 0 -1.682943 -2.018798 -0.220107 4 1 0 -2.904015 -0.787360 0.117668 5 6 0 -0.889763 -0.029000 0.032622 6 6 0 0.435140 -0.359156 -0.689225 7 1 0 0.276715 -0.206486 -1.765853 8 1 0 0.631602 -1.424749 -0.549059 9 6 0 1.608617 0.427551 -0.221478 10 1 0 0.054710 0.216828 1.714302 11 1 0 1.581608 1.506111 -0.318625 12 6 0 2.909304 -0.219747 0.083551 13 1 0 3.444853 -0.502471 -0.833752 14 1 0 3.571149 0.437512 0.647053 15 1 0 2.769033 -1.141806 0.653035 16 6 0 -1.319738 1.416246 -0.215788 17 1 0 -0.580632 2.119668 0.168957 18 1 0 -1.452421 1.608757 -1.281546 19 1 0 -2.263271 1.610745 0.293047 20 8 0 -0.733956 -0.252300 1.431062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3422701 1.5140763 1.4733898 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 327.1688103511 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 = 327.1567134175 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.97D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000313 -0.000590 -0.000422 Ang= -0.09 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) = -311.661239975 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 6 0.000096555 0.000055332 0.000040904 2 1 0.000010370 0.000014147 -0.000020573 3 1 0.000028331 0.000005420 0.000020508 4 1 0.000002491 0.000033782 0.000030433 5 6 -0.000027463 0.000098587 -0.000127540 6 6 0.000124866 -0.000045857 -0.000071659 7 1 -0.000069177 0.000094094 0.000032718 8 1 0.000003864 -0.000001119 -0.000006667 9 6 -0.000075750 -0.000009796 0.000026833 10 1 0.000103649 0.000132306 -0.000074863 11 1 0.000026959 -0.000010904 -0.000022630 12 6 -0.000071683 0.000024201 0.000003014 13 1 -0.000023994 -0.000049563 -0.000010015 14 1 -0.000016783 0.000043138 -0.000006263 15 1 -0.000001956 -0.000022793 0.000043995 16 6 0.000043132 -0.000098537 0.000029729 17 1 0.000048994 -0.000016985 0.000006996 18 1 0.000010094 -0.000022354 -0.000021835 19 1 -0.000027435 -0.000030218 0.000013235 20 8 -0.000185063 -0.000192878 0.000113677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192878 RMS 0.000063273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230503 RMS 0.000051219 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.34D-06 DEPred=-4.31D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 5.0454D-01 9.7056D-02 Trust test= 1.47D+00 RLast= 3.24D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00177 0.00291 0.00372 0.00531 0.00830 Eigenvalues --- 0.00889 0.01182 0.04081 0.04266 0.05438 Eigenvalues --- 0.05495 0.05605 0.05608 0.05676 0.06093 Eigenvalues --- 0.06685 0.07071 0.07221 0.09870 0.13061 Eigenvalues --- 0.15550 0.15839 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16063 Eigenvalues --- 0.16157 0.16396 0.17050 0.22088 0.23715 Eigenvalues --- 0.28378 0.29136 0.29920 0.32754 0.32930 Eigenvalues --- 0.33017 0.33546 0.33835 0.33938 0.34017 Eigenvalues --- 0.34097 0.34137 0.34179 0.34196 0.34250 Eigenvalues --- 0.34919 0.35480 0.43100 0.52349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.59878997D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.12926 -0.97249 -0.14510 -0.01167 Iteration 1 RMS(Cart)= 0.01562274 RMS(Int)= 0.00013081 Iteration 2 RMS(Cart)= 0.00017162 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06032 0.00002 0.00025 -0.00003 0.00022 2.06055 R2 2.05926 0.00001 0.00038 -0.00007 0.00031 2.05957 R3 2.05924 0.00002 0.00026 0.00003 0.00029 2.05953 R4 2.87335 -0.00019 0.00028 -0.00058 -0.00030 2.87305 R5 2.91866 -0.00009 -0.00010 0.00096 0.00086 2.91951 R6 2.88783 -0.00019 0.00026 -0.00021 0.00005 2.88788 R7 2.69230 0.00004 -0.00195 -0.00063 -0.00258 2.68972 R8 2.07658 -0.00001 0.00003 -0.00031 -0.00028 2.07630 R9 2.06468 0.00000 0.00042 -0.00010 0.00032 2.06500 R10 2.81229 -0.00013 -0.00006 -0.00041 -0.00047 2.81182 R11 2.04707 -0.00001 0.00020 -0.00022 -0.00002 2.04705 R12 2.80535 -0.00009 0.00026 -0.00041 -0.00015 2.80520 R13 1.81483 0.00013 0.00021 0.00014 0.00035 1.81517 R14 2.07714 0.00001 0.00036 -0.00009 0.00026 2.07741 R15 2.05934 0.00001 0.00020 -0.00008 0.00012 2.05946 R16 2.06507 0.00004 0.00052 0.00015 0.00067 2.06574 R17 2.06068 0.00002 0.00049 -0.00003 0.00046 2.06114 R18 2.06189 0.00002 0.00022 -0.00009 0.00013 2.06202 R19 2.05885 0.00002 0.00036 0.00002 0.00038 2.05923 A1 1.89836 0.00003 0.00004 0.00020 0.00024 1.89860 A2 1.89478 0.00003 0.00009 0.00017 0.00027 1.89505 A3 1.93109 -0.00001 -0.00035 -0.00004 -0.00039 1.93069 A4 1.89059 0.00004 0.00002 0.00014 0.00016 1.89076 A5 1.92612 -0.00004 0.00021 -0.00032 -0.00010 1.92602 A6 1.92203 -0.00005 -0.00001 -0.00014 -0.00015 1.92188 A7 1.91751 0.00001 -0.00041 -0.00010 -0.00051 1.91700 A8 1.92554 0.00003 0.00053 -0.00046 0.00007 1.92561 A9 1.84608 -0.00002 0.00064 -0.00011 0.00054 1.84662 A10 1.94717 -0.00003 -0.00130 -0.00030 -0.00161 1.94557 A11 1.90862 0.00002 0.00028 0.00064 0.00093 1.90955 A12 1.91618 0.00000 0.00036 0.00035 0.00072 1.91689 A13 1.88025 -0.00001 -0.00047 -0.00019 -0.00065 1.87959 A14 1.87840 0.00001 -0.00052 -0.00001 -0.00054 1.87786 A15 2.00041 -0.00010 -0.00091 -0.00060 -0.00151 1.99889 A16 1.86201 0.00002 0.00045 0.00072 0.00117 1.86319 A17 1.92642 0.00005 0.00071 0.00039 0.00109 1.92752 A18 1.91077 0.00003 0.00079 -0.00022 0.00057 1.91134 A19 2.06973 0.00002 0.00011 0.00035 0.00043 2.07016 A20 2.12346 -0.00004 0.00019 0.00006 0.00023 2.12368 A21 2.06509 0.00002 0.00094 0.00067 0.00159 2.06668 A22 1.94719 0.00000 0.00044 0.00010 0.00053 1.94772 A23 1.95561 -0.00006 -0.00008 -0.00004 -0.00012 1.95550 A24 1.94177 0.00001 0.00012 -0.00023 -0.00011 1.94166 A25 1.86581 0.00004 0.00005 0.00052 0.00057 1.86638 A26 1.85502 -0.00001 -0.00051 -0.00039 -0.00089 1.85413 A27 1.89377 0.00002 -0.00006 0.00005 -0.00001 1.89376 A28 1.94121 -0.00005 -0.00044 -0.00042 -0.00085 1.94036 A29 1.93891 -0.00003 -0.00012 -0.00009 -0.00021 1.93869 A30 1.91408 -0.00003 -0.00015 -0.00004 -0.00019 1.91390 A31 1.88940 0.00003 0.00018 0.00014 0.00032 1.88972 A32 1.88288 0.00005 0.00031 0.00027 0.00058 1.88346 A33 1.89587 0.00003 0.00025 0.00016 0.00041 1.89628 A34 1.87836 -0.00023 -0.00008 -0.00068 -0.00076 1.87760 D1 -1.08889 0.00001 -0.00001 0.00237 0.00236 -1.08653 D2 1.06498 0.00000 -0.00158 0.00160 0.00003 1.06501 D3 3.13619 0.00000 -0.00049 0.00172 0.00122 3.13742 D4 1.01305 0.00001 -0.00005 0.00238 0.00233 1.01538 D5 -3.11627 0.00000 -0.00161 0.00162 0.00000 -3.11627 D6 -1.04506 0.00000 -0.00053 0.00173 0.00120 -1.04386 D7 3.09949 0.00001 0.00011 0.00227 0.00237 3.10186 D8 -1.02983 -0.00001 -0.00146 0.00150 0.00004 -1.02978 D9 1.04138 -0.00001 -0.00038 0.00162 0.00124 1.04262 D10 1.09426 0.00003 0.00538 0.00053 0.00591 1.10016 D11 -0.90762 0.00000 0.00535 -0.00021 0.00513 -0.90248 D12 -3.03750 0.00002 0.00532 0.00048 0.00579 -3.03170 D13 -1.04689 0.00001 0.00588 0.00139 0.00727 -1.03962 D14 -3.04876 -0.00002 0.00585 0.00065 0.00650 -3.04226 D15 1.10455 0.00000 0.00582 0.00134 0.00716 1.11170 D16 3.11316 0.00001 0.00609 0.00071 0.00679 3.11995 D17 1.11128 -0.00001 0.00605 -0.00003 0.00602 1.11730 D18 -1.01860 0.00000 0.00602 0.00066 0.00668 -1.01191 D19 3.07069 0.00000 0.00347 0.00018 0.00365 3.07433 D20 -1.10659 -0.00001 0.00332 0.00001 0.00332 -1.10327 D21 0.98940 -0.00001 0.00346 0.00012 0.00358 0.99298 D22 -1.07596 0.00001 0.00242 -0.00049 0.00194 -1.07403 D23 1.02995 0.00000 0.00227 -0.00066 0.00162 1.03156 D24 3.12594 0.00000 0.00241 -0.00054 0.00187 3.12781 D25 1.04280 0.00001 0.00216 0.00037 0.00253 1.04533 D26 -3.13448 0.00000 0.00201 0.00020 0.00221 -3.13227 D27 -1.03848 0.00000 0.00215 0.00031 0.00246 -1.03602 D28 2.95894 0.00002 0.00194 0.00322 0.00516 2.96409 D29 0.89490 0.00001 0.00192 0.00307 0.00499 0.89989 D30 -1.24683 0.00003 0.00312 0.00280 0.00592 -1.24091 D31 -1.05807 -0.00005 -0.00570 -0.01449 -0.02019 -1.07826 D32 2.32554 -0.00005 -0.01170 -0.01971 -0.03141 2.29413 D33 1.06838 -0.00009 -0.00643 -0.01487 -0.02130 1.04707 D34 -1.83120 -0.00009 -0.01243 -0.02009 -0.03252 -1.86372 D35 3.11295 -0.00002 -0.00499 -0.01390 -0.01888 3.09406 D36 0.21337 -0.00002 -0.01099 -0.01912 -0.03010 0.18327 D37 1.30616 -0.00003 -0.00306 -0.00734 -0.01039 1.29576 D38 -2.88565 -0.00002 -0.00274 -0.00663 -0.00937 -2.89502 D39 -0.76218 -0.00003 -0.00279 -0.00676 -0.00954 -0.77173 D40 -1.59404 -0.00004 -0.00893 -0.01250 -0.02144 -1.61547 D41 0.49734 -0.00002 -0.00861 -0.01180 -0.02041 0.47692 D42 2.62081 -0.00004 -0.00866 -0.01192 -0.02058 2.60022 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.060075 0.001800 NO RMS Displacement 0.015633 0.001200 NO Predicted change in Energy=-6.084685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967024 -0.997107 -0.423485 2 1 0 -2.158293 -0.892138 -1.491827 3 1 0 -1.666629 -2.024837 -0.220103 4 1 0 -2.892529 -0.797296 0.116240 5 6 0 -0.881875 -0.030687 0.023679 6 6 0 0.441979 -0.356142 -0.703184 7 1 0 0.279518 -0.200286 -1.778603 8 1 0 0.640843 -1.421833 -0.565867 9 6 0 1.613734 0.432432 -0.235055 10 1 0 0.064649 0.229166 1.700262 11 1 0 1.591666 1.509781 -0.345826 12 6 0 2.905274 -0.216519 0.103131 13 1 0 3.448030 -0.532132 -0.799255 14 1 0 3.566836 0.451684 0.654081 15 1 0 2.750673 -1.120183 0.698486 16 6 0 -1.318686 1.411836 -0.228763 17 1 0 -0.579323 2.119187 0.148911 18 1 0 -1.457853 1.598905 -1.294735 19 1 0 -2.260207 1.604953 0.284736 20 8 0 -0.720326 -0.248771 1.420901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090394 0.000000 3 H 1.089876 1.772575 0.000000 4 H 1.089857 1.770305 1.767148 0.000000 5 C 1.520352 2.160578 2.156826 2.153830 0.000000 6 C 2.508459 2.769597 2.732058 3.461939 1.544940 7 H 2.741937 2.550259 3.089562 3.742824 2.150771 8 H 2.646060 2.995520 2.409895 3.652401 2.145116 9 C 3.860171 4.190722 4.098680 4.684234 2.551370 10 H 3.184611 4.048238 3.430110 3.508226 1.942773 11 H 4.353711 4.598340 4.808931 5.064002 2.937343 12 C 4.962452 5.351641 4.927148 5.826834 3.792538 13 H 5.447955 5.660400 5.359415 6.411797 4.435848 14 H 5.820975 6.260023 5.855468 6.600956 4.518973 15 H 4.850838 5.380281 4.601604 5.682340 3.851983 16 C 2.502252 2.758363 3.454252 2.734277 1.528202 17 H 3.458994 3.775347 4.300155 3.722615 2.174668 18 H 2.785249 2.595141 3.785489 3.129046 2.173830 19 H 2.712610 3.066273 3.712489 2.489784 2.154825 20 O 2.348621 3.311443 2.596688 2.592583 1.423337 6 7 8 9 10 6 C 0.000000 7 H 1.098732 0.000000 8 H 1.092749 1.758824 0.000000 9 C 1.487952 2.136120 2.119965 0.000000 10 H 2.502302 3.511852 2.862367 2.487255 0.000000 11 H 2.220620 2.588226 3.089797 1.083254 2.856263 12 C 2.595661 3.230446 2.651035 1.484447 3.289166 13 H 3.012731 3.332974 2.954038 2.147871 4.274861 14 H 3.501354 4.141193 3.682360 2.146052 3.661874 15 H 2.806867 3.617843 2.478097 2.138865 3.168442 16 C 2.539835 2.748672 3.461657 3.091660 2.652067 17 H 2.810049 3.135741 3.812943 2.793219 2.528550 18 H 2.789535 2.547484 3.749751 3.452279 3.628251 19 H 3.481909 3.737173 4.277973 4.080736 3.049830 20 O 2.423678 3.352441 2.678825 2.941779 0.960548 11 12 13 14 15 11 H 0.000000 12 C 2.215229 0.000000 13 H 2.796622 1.099316 0.000000 14 H 2.453708 1.089819 1.759032 0.000000 15 H 3.057875 1.093142 1.753665 1.771683 0.000000 16 C 2.914352 4.539111 5.179388 5.056642 4.881659 17 H 2.308535 4.195239 4.914070 4.497377 4.678079 18 H 3.194986 4.928150 5.371639 5.510127 5.392408 19 H 3.904304 5.480231 6.190811 5.951544 5.718958 20 O 3.399873 3.857788 4.731234 4.411168 3.650900 16 17 18 19 20 16 C 0.000000 17 H 1.090707 0.000000 18 H 1.091173 1.768226 0.000000 19 H 1.089696 1.763024 1.771592 0.000000 20 O 2.415996 2.691665 3.366382 2.664282 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.976825 -0.987638 -0.421095 2 1 0 -2.173893 -0.867150 -1.486743 3 1 0 -1.677136 -2.018670 -0.234044 4 1 0 -2.898930 -0.793944 0.126620 5 6 0 -0.887457 -0.029538 0.033648 6 6 0 0.431717 -0.346882 -0.705213 7 1 0 0.263507 -0.175460 -1.777376 8 1 0 0.629438 -1.414758 -0.584188 9 6 0 1.607489 0.432944 -0.232524 10 1 0 0.068917 0.204810 1.708400 11 1 0 1.586730 1.511797 -0.327838 12 6 0 2.899739 -0.222963 0.089120 13 1 0 3.436862 -0.526631 -0.820705 14 1 0 3.565576 0.436198 0.645783 15 1 0 2.746860 -1.134743 0.672426 16 6 0 -1.323091 1.417176 -0.195791 17 1 0 -0.580356 2.117815 0.187735 18 1 0 -1.467897 1.619634 -1.258194 19 1 0 -2.261371 1.604579 0.325697 20 8 0 -0.718467 -0.267759 1.426695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3364764 1.5196972 1.4786482 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 327.3335076891 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 = 327.3213912342 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.98D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004506 -0.001262 -0.000190 Ang= -0.54 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) = -311.661249504 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 6 -0.000029344 0.000004458 0.000034092 2 1 -0.000008236 -0.000035708 0.000066030 3 1 -0.000021155 0.000098764 -0.000008235 4 1 0.000053551 -0.000008292 -0.000041851 5 6 -0.000212140 0.000179138 -0.000931175 6 6 0.000049541 -0.000231845 -0.000026053 7 1 -0.000003859 0.000058787 0.000101916 8 1 0.000051781 0.000132464 -0.000031840 9 6 0.000000636 0.000056611 -0.000032914 10 1 -0.000035782 0.000013234 -0.000010754 11 1 0.000061779 -0.000059082 -0.000051815 12 6 0.000092595 -0.000022537 0.000075494 13 1 -0.000107820 0.000012508 0.000058281 14 1 -0.000044721 -0.000044958 -0.000034309 15 1 0.000000128 0.000082565 -0.000026596 16 6 0.000010759 -0.000045227 0.000175852 17 1 -0.000081336 -0.000045585 -0.000054411 18 1 0.000009603 0.000005941 0.000059544 19 1 0.000081818 0.000002527 -0.000064340 20 8 0.000132203 -0.000153761 0.000743082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931175 RMS 0.000171753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751658 RMS 0.000088868 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.53D-06 DEPred=-6.08D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 5.0454D-01 2.3852D-01 Trust test= 1.57D+00 RLast= 7.95D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00284 0.00372 0.00522 0.00840 Eigenvalues --- 0.00909 0.01180 0.04103 0.04548 0.05443 Eigenvalues --- 0.05490 0.05609 0.05614 0.05680 0.06121 Eigenvalues --- 0.06671 0.07070 0.07219 0.09899 0.13053 Eigenvalues --- 0.15621 0.15880 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16017 0.16109 Eigenvalues --- 0.16247 0.16516 0.17156 0.22079 0.23946 Eigenvalues --- 0.28411 0.29408 0.30136 0.32763 0.32941 Eigenvalues --- 0.33016 0.33559 0.33837 0.33940 0.34020 Eigenvalues --- 0.34098 0.34140 0.34177 0.34200 0.34249 Eigenvalues --- 0.34957 0.35609 0.51766 0.69019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.41670824D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10156 -0.76517 -0.06385 -0.19779 -0.07475 Iteration 1 RMS(Cart)= 0.03397277 RMS(Int)= 0.00067923 Iteration 2 RMS(Cart)= 0.00087766 RMS(Int)= 0.00002301 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00002301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06055 -0.00007 0.00031 -0.00012 0.00019 2.06073 R2 2.05957 -0.00010 0.00047 -0.00011 0.00036 2.05992 R3 2.05953 -0.00007 0.00042 -0.00010 0.00032 2.05985 R4 2.87305 -0.00005 0.00029 0.00010 0.00038 2.87343 R5 2.91951 0.00007 0.00183 0.00053 0.00236 2.92188 R6 2.88788 -0.00010 0.00086 -0.00019 0.00066 2.88855 R7 2.68972 0.00075 -0.00396 0.00058 -0.00338 2.68634 R8 2.07630 -0.00009 -0.00037 -0.00054 -0.00092 2.07539 R9 2.06500 -0.00012 0.00051 -0.00019 0.00032 2.06531 R10 2.81182 0.00001 -0.00023 0.00000 -0.00024 2.81159 R11 2.04705 -0.00005 0.00004 -0.00016 -0.00012 2.04694 R12 2.80520 -0.00005 0.00011 0.00002 0.00013 2.80533 R13 1.81517 -0.00003 0.00035 -0.00003 0.00032 1.81549 R14 2.07741 -0.00010 0.00040 -0.00021 0.00019 2.07760 R15 2.05946 -0.00007 0.00018 -0.00021 -0.00003 2.05943 R16 2.06574 -0.00008 0.00093 0.00014 0.00106 2.06680 R17 2.06114 -0.00010 0.00066 -0.00005 0.00061 2.06175 R18 2.06202 -0.00006 0.00018 -0.00011 0.00007 2.06208 R19 2.05923 -0.00010 0.00053 -0.00015 0.00038 2.05961 A1 1.89860 -0.00001 0.00012 -0.00009 0.00003 1.89863 A2 1.89505 -0.00002 0.00017 -0.00005 0.00012 1.89516 A3 1.93069 0.00005 -0.00057 0.00021 -0.00037 1.93033 A4 1.89076 0.00001 0.00006 -0.00006 -0.00001 1.89075 A5 1.92602 -0.00003 0.00010 -0.00007 0.00003 1.92605 A6 1.92188 0.00000 0.00014 0.00006 0.00021 1.92209 A7 1.91700 0.00004 -0.00083 0.00031 -0.00052 1.91647 A8 1.92561 -0.00002 -0.00013 0.00075 0.00062 1.92623 A9 1.84662 -0.00001 0.00099 0.00028 0.00127 1.84789 A10 1.94557 0.00004 -0.00237 -0.00047 -0.00284 1.94272 A11 1.90955 -0.00004 0.00138 -0.00060 0.00078 1.91033 A12 1.91689 -0.00001 0.00117 -0.00024 0.00092 1.91782 A13 1.87959 -0.00001 -0.00074 -0.00048 -0.00122 1.87837 A14 1.87786 0.00001 -0.00064 -0.00041 -0.00105 1.87681 A15 1.99889 0.00005 -0.00172 -0.00047 -0.00219 1.99670 A16 1.86319 0.00002 0.00114 0.00098 0.00212 1.86531 A17 1.92752 -0.00004 0.00139 0.00027 0.00166 1.92917 A18 1.91134 -0.00004 0.00071 0.00019 0.00089 1.91224 A19 2.07016 0.00004 0.00054 0.00043 0.00084 2.07100 A20 2.12368 -0.00003 0.00058 -0.00003 0.00043 2.12411 A21 2.06668 -0.00001 0.00234 0.00094 0.00316 2.06984 A22 1.94772 -0.00007 0.00076 -0.00027 0.00049 1.94821 A23 1.95550 0.00002 0.00024 0.00036 0.00060 1.95610 A24 1.94166 -0.00001 -0.00021 -0.00012 -0.00034 1.94132 A25 1.86638 0.00004 0.00057 0.00065 0.00121 1.86759 A26 1.85413 0.00003 -0.00133 -0.00058 -0.00192 1.85221 A27 1.89376 0.00000 -0.00008 -0.00005 -0.00013 1.89362 A28 1.94036 0.00003 -0.00099 -0.00005 -0.00104 1.93932 A29 1.93869 0.00001 -0.00010 -0.00013 -0.00023 1.93847 A30 1.91390 0.00003 -0.00009 0.00013 0.00004 1.91394 A31 1.88972 -0.00003 0.00032 -0.00013 0.00019 1.88991 A32 1.88346 -0.00002 0.00048 0.00021 0.00069 1.88415 A33 1.89628 -0.00002 0.00042 -0.00001 0.00040 1.89668 A34 1.87760 -0.00002 0.00044 0.00016 0.00060 1.87820 D1 -1.08653 -0.00002 0.00352 0.00109 0.00462 -1.08192 D2 1.06501 0.00004 -0.00012 0.00121 0.00109 1.06610 D3 3.13742 0.00001 0.00177 0.00148 0.00325 3.14067 D4 1.01538 -0.00002 0.00337 0.00107 0.00443 1.01981 D5 -3.11627 0.00004 -0.00028 0.00119 0.00091 -3.11536 D6 -1.04386 0.00001 0.00161 0.00146 0.00307 -1.04079 D7 3.10186 -0.00003 0.00359 0.00098 0.00457 3.10643 D8 -1.02978 0.00003 -0.00006 0.00110 0.00105 -1.02874 D9 1.04262 0.00000 0.00184 0.00137 0.00321 1.04583 D10 1.10016 0.00002 0.00439 0.00158 0.00597 1.10613 D11 -0.90248 -0.00001 0.00375 0.00088 0.00463 -0.89785 D12 -3.03170 0.00000 0.00445 0.00125 0.00570 -3.02600 D13 -1.03962 -0.00001 0.00675 0.00073 0.00747 -1.03214 D14 -3.04226 -0.00004 0.00611 0.00003 0.00614 -3.03613 D15 1.11170 -0.00003 0.00681 0.00040 0.00721 1.11891 D16 3.11995 0.00001 0.00590 0.00175 0.00765 3.12760 D17 1.11730 -0.00003 0.00526 0.00105 0.00631 1.12362 D18 -1.01191 -0.00002 0.00596 0.00142 0.00738 -1.00453 D19 3.07433 -0.00002 0.00590 0.00128 0.00717 3.08150 D20 -1.10327 -0.00003 0.00557 0.00098 0.00655 -1.09671 D21 0.99298 -0.00004 0.00597 0.00097 0.00694 0.99992 D22 -1.07403 0.00004 0.00311 0.00187 0.00499 -1.06904 D23 1.03156 0.00003 0.00279 0.00158 0.00437 1.03593 D24 3.12781 0.00002 0.00319 0.00156 0.00475 3.13256 D25 1.04533 0.00000 0.00408 0.00064 0.00471 1.05004 D26 -3.13227 0.00000 0.00375 0.00034 0.00410 -3.12817 D27 -1.03602 -0.00001 0.00415 0.00033 0.00448 -1.03154 D28 2.96409 0.00003 0.00596 0.00540 0.01135 2.97544 D29 0.89989 0.00001 0.00568 0.00518 0.01087 0.91075 D30 -1.24091 0.00000 0.00698 0.00632 0.01330 -1.22761 D31 -1.07826 -0.00005 -0.02447 -0.02036 -0.04484 -1.12310 D32 2.29413 -0.00004 -0.04149 -0.02717 -0.06866 2.22547 D33 1.04707 -0.00006 -0.02562 -0.02112 -0.04675 1.00032 D34 -1.86372 -0.00005 -0.04264 -0.02793 -0.07057 -1.93429 D35 3.09406 -0.00008 -0.02298 -0.01964 -0.04263 3.05143 D36 0.18327 -0.00007 -0.04000 -0.02646 -0.06645 0.11682 D37 1.29576 -0.00003 -0.01245 -0.00871 -0.02115 1.27462 D38 -2.89502 -0.00002 -0.01104 -0.00782 -0.01884 -2.91386 D39 -0.77173 -0.00001 -0.01113 -0.00772 -0.01883 -0.79056 D40 -1.61547 -0.00003 -0.02919 -0.01545 -0.04465 -1.66013 D41 0.47692 -0.00001 -0.02778 -0.01456 -0.04235 0.43458 D42 2.60022 -0.00001 -0.02787 -0.01445 -0.04234 2.55788 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.132759 0.001800 NO RMS Displacement 0.034042 0.001200 NO Predicted change in Energy=-9.993944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960525 -1.001137 -0.422496 2 1 0 -2.164817 -0.888876 -1.487784 3 1 0 -1.653643 -2.029324 -0.230406 4 1 0 -2.880444 -0.809059 0.129782 5 6 0 -0.873642 -0.033593 0.018674 6 6 0 0.441507 -0.345181 -0.732325 7 1 0 0.262415 -0.172724 -1.802059 8 1 0 0.644102 -1.412462 -0.612604 9 6 0 1.616200 0.440204 -0.266601 10 1 0 0.090608 0.225073 1.684079 11 1 0 1.607563 1.515332 -0.398243 12 6 0 2.887646 -0.217152 0.127218 13 1 0 3.435794 -0.595848 -0.747337 14 1 0 3.556308 0.465267 0.651491 15 1 0 2.703391 -1.083575 0.768739 16 6 0 -1.318917 1.409677 -0.216225 17 1 0 -0.573180 2.115907 0.151832 18 1 0 -1.478646 1.602953 -1.278235 19 1 0 -2.251008 1.597199 0.316615 20 8 0 -0.690255 -0.262668 1.409607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090493 0.000000 3 H 1.090065 1.772828 0.000000 4 H 1.090026 1.770597 1.767434 0.000000 5 C 1.520555 2.160569 2.157170 2.154286 0.000000 6 C 2.509189 2.767535 2.734577 3.463203 1.546190 7 H 2.744253 2.550118 3.096504 3.743594 2.150594 8 H 2.643749 2.988328 2.409611 3.652075 2.145538 9 C 3.859369 4.189729 4.097774 4.683758 2.550525 10 H 3.185654 4.048275 3.433652 3.508905 1.941715 11 H 4.366286 4.604146 4.819566 5.081713 2.954550 12 C 4.941819 5.346665 4.902568 5.798381 3.767328 13 H 5.421258 5.656941 5.312668 6.380413 4.412952 14 H 5.808548 6.256315 5.843314 6.582390 4.502641 15 H 4.814348 5.369287 4.569078 5.626974 3.802659 16 C 2.503245 2.759666 3.455282 2.735120 1.528554 17 H 3.459847 3.774966 4.300749 3.725504 2.174480 18 H 2.783125 2.593059 3.784443 3.124957 2.174003 19 H 2.716987 3.073085 3.715877 2.494228 2.155317 20 O 2.348515 3.310792 2.595926 2.594883 1.421548 6 7 8 9 10 6 C 0.000000 7 H 1.098247 0.000000 8 H 1.092916 1.759954 0.000000 9 C 1.487828 2.136831 2.120628 0.000000 10 H 2.507454 3.512964 2.874478 2.485732 0.000000 11 H 2.220992 2.574811 3.089690 1.083192 2.881316 12 C 2.595920 3.258208 2.647564 1.484515 3.231532 13 H 3.004798 3.370728 2.911797 2.148356 4.216155 14 H 3.503392 4.156521 3.688461 2.146518 3.624225 15 H 2.813278 3.660193 2.501388 2.139115 3.062195 16 C 2.538697 2.742166 3.460495 3.091493 2.645978 17 H 2.805046 3.123098 3.809925 2.788630 2.522627 18 H 2.789307 2.541400 3.747246 3.457378 3.624419 19 H 3.481775 3.733458 4.278220 4.078490 3.039055 20 O 2.423957 3.351189 2.681766 2.936569 0.960715 11 12 13 14 15 11 H 0.000000 12 C 2.217256 0.000000 13 H 2.814494 1.099420 0.000000 14 H 2.449936 1.089801 1.759888 0.000000 15 H 3.052376 1.093704 1.752935 1.772040 0.000000 16 C 2.934037 4.523240 5.187628 5.041097 4.833778 17 H 2.327856 4.173858 4.922804 4.475148 4.620950 18 H 3.210412 4.934834 5.410019 5.510802 5.375590 19 H 3.925085 5.452844 6.187178 5.926073 5.651286 20 O 3.421925 3.801049 4.667730 4.374692 3.549850 16 17 18 19 20 16 C 0.000000 17 H 1.091031 0.000000 18 H 1.091208 1.768638 0.000000 19 H 1.089898 1.763893 1.772040 0.000000 20 O 2.415633 2.693200 3.365501 2.662647 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.977248 -0.979729 -0.426555 2 1 0 -2.191267 -0.832179 -1.485611 3 1 0 -1.672248 -2.014625 -0.270968 4 1 0 -2.891173 -0.802714 0.140512 5 6 0 -0.882746 -0.030631 0.035360 6 6 0 0.424067 -0.321919 -0.738006 7 1 0 0.235422 -0.114143 -1.799792 8 1 0 0.623956 -1.393190 -0.655013 9 6 0 1.605954 0.444030 -0.258322 10 1 0 0.098235 0.170519 1.698931 11 1 0 1.599926 1.522896 -0.354841 12 6 0 2.878721 -0.229965 0.101648 13 1 0 3.417156 -0.581787 -0.789998 14 1 0 3.554790 0.432827 0.641373 15 1 0 2.697469 -1.116203 0.716398 16 6 0 -1.325049 1.420975 -0.148180 17 1 0 -0.573311 2.112398 0.235450 18 1 0 -1.494184 1.649243 -1.201756 19 1 0 -2.251347 1.594109 0.399428 20 8 0 -0.686952 -0.305464 1.416276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3204449 1.5313343 1.4895953 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 327.6096636744 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 = 327.5975039726 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.00D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010762 -0.002603 0.000183 Ang= -1.27 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) = -311.661263288 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 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 6 -0.000035297 0.000053830 0.000161155 2 1 -0.000000112 -0.000058113 0.000151223 3 1 -0.000041665 0.000219370 -0.000027540 4 1 0.000119193 -0.000024547 -0.000098513 5 6 -0.000319209 0.000425067 -0.002043526 6 6 -0.000075083 -0.000398542 0.000087274 7 1 0.000095742 0.000043737 0.000145711 8 1 0.000092792 0.000270747 -0.000045250 9 6 0.000058324 0.000131664 -0.000122043 10 1 -0.000211897 -0.000071425 -0.000070559 11 1 0.000122646 -0.000148984 -0.000088606 12 6 0.000209224 -0.000136589 0.000129472 13 1 -0.000211347 0.000110715 0.000118108 14 1 -0.000105006 -0.000114075 -0.000044729 15 1 0.000010644 0.000183943 -0.000113513 16 6 -0.000026820 -0.000140947 0.000386599 17 1 -0.000216095 -0.000128256 -0.000115017 18 1 0.000011823 0.000028941 0.000122577 19 1 0.000165421 0.000014626 -0.000151270 20 8 0.000356723 -0.000261160 0.001618447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043526 RMS 0.000373381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586951 RMS 0.000193357 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.38D-05 DEPred=-9.99D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0290D-01 Trust test= 1.38D+00 RLast= 1.68D-01 DXMaxT set to 5.03D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00284 0.00372 0.00524 0.00851 Eigenvalues --- 0.00892 0.01185 0.04121 0.04593 0.05452 Eigenvalues --- 0.05494 0.05610 0.05616 0.05677 0.06225 Eigenvalues --- 0.06664 0.07063 0.07221 0.09948 0.13065 Eigenvalues --- 0.15688 0.15885 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16014 0.16023 0.16139 Eigenvalues --- 0.16299 0.16554 0.17217 0.22118 0.24161 Eigenvalues --- 0.28399 0.29336 0.30550 0.32802 0.32964 Eigenvalues --- 0.33016 0.33582 0.33842 0.33940 0.34022 Eigenvalues --- 0.34098 0.34138 0.34178 0.34202 0.34245 Eigenvalues --- 0.34959 0.35497 0.51512 1.00152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.00407364D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55595 0.34209 -1.17951 0.32060 -0.03913 Iteration 1 RMS(Cart)= 0.05019116 RMS(Int)= 0.00148253 Iteration 2 RMS(Cart)= 0.00193094 RMS(Int)= 0.00005170 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00005168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06073 -0.00015 0.00025 -0.00004 0.00021 2.06095 R2 2.05992 -0.00022 0.00039 0.00000 0.00040 2.06032 R3 2.05985 -0.00015 0.00038 0.00001 0.00039 2.06024 R4 2.87343 -0.00021 0.00000 0.00010 0.00010 2.87354 R5 2.92188 0.00015 0.00229 0.00108 0.00337 2.92525 R6 2.88855 -0.00023 0.00051 -0.00001 0.00050 2.88905 R7 2.68634 0.00159 -0.00386 0.00077 -0.00309 2.68325 R8 2.07539 -0.00015 -0.00078 -0.00056 -0.00134 2.07404 R9 2.06531 -0.00025 0.00038 -0.00004 0.00034 2.06565 R10 2.81159 0.00004 -0.00048 0.00027 -0.00020 2.81138 R11 2.04694 -0.00014 -0.00011 -0.00009 -0.00020 2.04674 R12 2.80533 -0.00008 -0.00008 0.00040 0.00032 2.80565 R13 1.81549 -0.00023 0.00042 -0.00010 0.00032 1.81581 R14 2.07760 -0.00024 0.00027 -0.00014 0.00013 2.07773 R15 2.05943 -0.00016 0.00005 -0.00016 -0.00011 2.05931 R16 2.06680 -0.00021 0.00108 0.00034 0.00142 2.06822 R17 2.06175 -0.00027 0.00066 0.00004 0.00070 2.06245 R18 2.06208 -0.00012 0.00010 0.00004 0.00014 2.06222 R19 2.05961 -0.00021 0.00048 -0.00002 0.00045 2.06006 A1 1.89863 -0.00001 0.00018 -0.00016 0.00002 1.89865 A2 1.89516 -0.00004 0.00025 -0.00008 0.00017 1.89533 A3 1.93033 0.00008 -0.00049 -0.00003 -0.00052 1.92981 A4 1.89075 0.00001 0.00011 -0.00005 0.00006 1.89080 A5 1.92605 -0.00005 -0.00008 0.00003 -0.00005 1.92600 A6 1.92209 0.00001 0.00005 0.00029 0.00034 1.92243 A7 1.91647 0.00005 -0.00066 0.00019 -0.00048 1.91599 A8 1.92623 -0.00009 0.00024 0.00069 0.00092 1.92715 A9 1.84789 -0.00003 0.00109 -0.00018 0.00090 1.84879 A10 1.94272 0.00015 -0.00284 -0.00037 -0.00321 1.93952 A11 1.91033 -0.00006 0.00127 -0.00017 0.00111 1.91144 A12 1.91782 -0.00003 0.00113 -0.00015 0.00098 1.91880 A13 1.87837 0.00001 -0.00114 -0.00021 -0.00135 1.87702 A14 1.87681 -0.00002 -0.00087 -0.00080 -0.00167 1.87514 A15 1.99670 0.00026 -0.00239 -0.00011 -0.00251 1.99419 A16 1.86531 0.00004 0.00208 0.00093 0.00300 1.86831 A17 1.92917 -0.00016 0.00170 0.00010 0.00179 1.93097 A18 1.91224 -0.00014 0.00085 0.00015 0.00099 1.91323 A19 2.07100 0.00011 0.00083 0.00072 0.00125 2.07226 A20 2.12411 -0.00010 0.00046 -0.00022 -0.00004 2.12407 A21 2.06984 -0.00002 0.00304 0.00151 0.00427 2.07411 A22 1.94821 -0.00017 0.00066 -0.00044 0.00022 1.94843 A23 1.95610 0.00005 0.00033 0.00060 0.00092 1.95702 A24 1.94132 -0.00002 -0.00034 -0.00001 -0.00035 1.94097 A25 1.86759 0.00007 0.00116 0.00076 0.00192 1.86951 A26 1.85221 0.00008 -0.00179 -0.00082 -0.00261 1.84960 A27 1.89362 -0.00001 -0.00008 -0.00014 -0.00022 1.89340 A28 1.93932 0.00007 -0.00124 -0.00022 -0.00146 1.93786 A29 1.93847 0.00004 -0.00025 0.00002 -0.00023 1.93824 A30 1.91394 0.00007 -0.00006 0.00033 0.00028 1.91422 A31 1.88991 -0.00006 0.00032 -0.00024 0.00009 1.88999 A32 1.88415 -0.00005 0.00079 0.00026 0.00105 1.88520 A33 1.89668 -0.00006 0.00052 -0.00016 0.00035 1.89704 A34 1.87820 -0.00003 -0.00006 0.00039 0.00034 1.87854 D1 -1.08192 -0.00007 0.00496 0.00100 0.00597 -1.07595 D2 1.06610 0.00010 0.00109 0.00113 0.00222 1.06832 D3 3.14067 0.00000 0.00320 0.00121 0.00440 -3.13811 D4 1.01981 -0.00007 0.00482 0.00080 0.00562 1.02543 D5 -3.11536 0.00010 0.00095 0.00092 0.00187 -3.11349 D6 -1.04079 0.00000 0.00306 0.00100 0.00406 -1.03673 D7 3.10643 -0.00008 0.00494 0.00094 0.00587 3.11231 D8 -1.02874 0.00009 0.00107 0.00106 0.00213 -1.02661 D9 1.04583 -0.00001 0.00317 0.00114 0.00431 1.05014 D10 1.10613 0.00003 0.00560 0.00236 0.00796 1.11409 D11 -0.89785 -0.00002 0.00419 0.00178 0.00597 -0.89188 D12 -3.02600 0.00000 0.00531 0.00225 0.00756 -3.01844 D13 -1.03214 0.00000 0.00769 0.00160 0.00928 -1.02286 D14 -3.03613 -0.00005 0.00628 0.00102 0.00730 -3.02883 D15 1.11891 -0.00003 0.00739 0.00149 0.00889 1.12780 D16 3.12760 -0.00002 0.00726 0.00215 0.00940 3.13700 D17 1.12362 -0.00006 0.00585 0.00157 0.00742 1.13104 D18 -1.00453 -0.00004 0.00697 0.00204 0.00901 -0.99552 D19 3.08150 -0.00007 0.00700 0.00211 0.00910 3.09061 D20 -1.09671 -0.00008 0.00639 0.00168 0.00807 -1.08864 D21 0.99992 -0.00009 0.00684 0.00171 0.00854 1.00847 D22 -1.06904 0.00004 0.00437 0.00257 0.00694 -1.06210 D23 1.03593 0.00003 0.00376 0.00214 0.00591 1.04184 D24 3.13256 0.00002 0.00421 0.00217 0.00638 3.13894 D25 1.05004 0.00004 0.00486 0.00201 0.00688 1.05692 D26 -3.12817 0.00003 0.00426 0.00159 0.00584 -3.12233 D27 -1.03154 0.00002 0.00470 0.00161 0.00632 -1.02522 D28 2.97544 0.00008 0.01033 0.00814 0.01847 2.99391 D29 0.91075 0.00007 0.00986 0.00811 0.01796 0.92872 D30 -1.22761 -0.00006 0.01182 0.00878 0.02060 -1.20701 D31 -1.12310 -0.00009 -0.04174 -0.02582 -0.06757 -1.19067 D32 2.22547 -0.00006 -0.06432 -0.03727 -0.10157 2.12390 D33 1.00032 -0.00001 -0.04366 -0.02610 -0.06979 0.93054 D34 -1.93429 0.00002 -0.06624 -0.03756 -0.10379 -2.03807 D35 3.05143 -0.00014 -0.03961 -0.02481 -0.06443 2.98700 D36 0.11682 -0.00011 -0.06219 -0.03627 -0.09843 0.01839 D37 1.27462 -0.00002 -0.02037 -0.00876 -0.02910 1.24552 D38 -2.91386 -0.00001 -0.01820 -0.00768 -0.02585 -2.93971 D39 -0.79056 0.00001 -0.01832 -0.00744 -0.02573 -0.81628 D40 -1.66013 -0.00001 -0.04263 -0.02012 -0.06279 -1.72292 D41 0.43458 0.00001 -0.04047 -0.01904 -0.05954 0.37504 D42 2.55788 0.00002 -0.04059 -0.01880 -0.05942 2.49847 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.184347 0.001800 NO RMS Displacement 0.050376 0.001200 NO Predicted change in Energy=-1.200482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950455 -1.006749 -0.421416 2 1 0 -2.174126 -0.883582 -1.481710 3 1 0 -1.634704 -2.035522 -0.246415 4 1 0 -2.861537 -0.825824 0.149375 5 6 0 -0.860670 -0.038309 0.010726 6 6 0 0.440973 -0.330136 -0.774631 7 1 0 0.238226 -0.134711 -1.835427 8 1 0 0.648151 -1.399206 -0.679646 9 6 0 1.620833 0.450222 -0.313891 10 1 0 0.127511 0.218121 1.661105 11 1 0 1.633717 1.520622 -0.478671 12 6 0 2.859331 -0.216004 0.162086 13 1 0 3.410929 -0.685139 -0.665274 14 1 0 3.541022 0.482610 0.646619 15 1 0 2.629894 -1.021788 0.866291 16 6 0 -1.317470 1.405820 -0.196906 17 1 0 -0.562996 2.110124 0.157888 18 1 0 -1.506510 1.609296 -1.252251 19 1 0 -2.235435 1.584581 0.363260 20 8 0 -0.646227 -0.284412 1.392609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090607 0.000000 3 H 1.090275 1.773104 0.000000 4 H 1.090233 1.770963 1.767806 0.000000 5 C 1.520609 2.160329 2.157339 2.154733 0.000000 6 C 2.510277 2.764960 2.737844 3.464977 1.547974 7 H 2.747763 2.550561 3.105786 3.745078 2.150615 8 H 2.640730 2.978997 2.409152 3.651569 2.145972 9 C 3.858551 4.188621 4.096584 4.683434 2.549881 10 H 3.186713 4.048280 3.438451 3.508498 1.940620 11 H 4.386020 4.613670 4.835564 5.109556 2.981902 12 C 4.909153 5.336985 4.865580 5.753292 3.727317 13 H 5.376554 5.647901 5.239980 6.326712 4.372862 14 H 5.789232 6.249735 5.824658 6.553779 4.477791 15 H 4.757942 5.348908 4.522452 5.541497 3.726025 16 C 2.504309 2.761511 3.456288 2.735743 1.528818 17 H 3.460568 3.774426 4.300977 3.728693 2.173943 18 H 2.780479 2.590907 3.783231 3.119369 2.174125 19 H 2.722484 3.082127 3.719910 2.499561 2.155929 20 O 2.348077 3.309863 2.594200 2.597375 1.419913 6 7 8 9 10 6 C 0.000000 7 H 1.097536 0.000000 8 H 1.093094 1.761481 0.000000 9 C 1.487720 2.137480 2.121384 0.000000 10 H 2.516278 3.516032 2.892391 2.486863 0.000000 11 H 2.221607 2.555056 3.088224 1.083086 2.922978 12 C 2.595943 3.296492 2.645335 1.484685 3.146165 13 H 2.993097 3.426117 2.853602 2.148711 4.124166 14 H 3.505826 4.177332 3.697150 2.147267 3.570881 15 H 2.821770 3.715678 2.541588 2.139591 2.903622 16 C 2.537603 2.734625 3.459028 3.092001 2.636437 17 H 2.798645 3.107176 3.805750 2.783335 2.513192 18 H 2.789661 2.534908 3.744533 3.464714 3.618429 19 H 3.481967 3.729502 4.278517 4.076285 3.022437 20 O 2.425083 3.350356 2.685595 2.931107 0.960885 11 12 13 14 15 11 H 0.000000 12 C 2.220038 0.000000 13 H 2.838782 1.099488 0.000000 14 H 2.445722 1.089742 1.761144 0.000000 15 H 3.043869 1.094456 1.751867 1.772463 0.000000 16 C 2.966829 4.494980 5.191265 5.016851 4.754508 17 H 2.361836 4.138020 4.927796 4.441917 4.528273 18 H 3.235323 4.938890 5.458038 5.509329 5.340474 19 H 3.960211 5.407329 6.171786 5.887451 5.542348 20 O 3.458032 3.715885 4.566835 4.321792 3.399074 16 17 18 19 20 16 C 0.000000 17 H 1.091399 0.000000 18 H 1.091280 1.769050 0.000000 19 H 1.090138 1.765056 1.772517 0.000000 20 O 2.415369 2.695416 3.364744 2.660503 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.977918 -0.965109 -0.438010 2 1 0 -2.216538 -0.774631 -1.485007 3 1 0 -1.666700 -2.004667 -0.332364 4 1 0 -2.879106 -0.814761 0.156853 5 6 0 -0.875143 -0.032060 0.036921 6 6 0 0.412584 -0.282018 -0.784969 7 1 0 0.195376 -0.019518 -1.828280 8 1 0 0.613771 -1.356149 -0.760021 9 6 0 1.604550 0.460997 -0.294607 10 1 0 0.139315 0.114902 1.684733 11 1 0 1.622363 1.539502 -0.392497 12 6 0 2.845388 -0.241024 0.119855 13 1 0 3.381320 -0.660849 -0.743509 14 1 0 3.539044 0.421891 0.636500 15 1 0 2.620933 -1.087835 0.775877 16 6 0 -1.325010 1.424914 -0.073226 17 1 0 -0.560480 2.101176 0.313187 18 1 0 -1.528377 1.695027 -1.110806 19 1 0 -2.233254 1.573807 0.511005 20 8 0 -0.641797 -0.365262 1.397318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2945649 1.5494858 1.5068381 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 328.0307394651 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 = 328.0185057279 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.04D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.017408 -0.003692 0.000483 Ang= -2.04 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) = -311.661279554 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0063 = 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 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 6 -0.000072661 0.000064628 0.000236497 2 1 0.000002502 -0.000096123 0.000244286 3 1 -0.000077056 0.000354443 -0.000048103 4 1 0.000201647 -0.000043556 -0.000167241 5 6 -0.000514166 0.000633289 -0.003089753 6 6 -0.000209162 -0.000507032 0.000263850 7 1 0.000210216 0.000024192 0.000227843 8 1 0.000132352 0.000393876 -0.000058811 9 6 0.000088679 0.000239399 -0.000341785 10 1 -0.000470769 -0.000186362 -0.000078556 11 1 0.000198847 -0.000263183 -0.000083585 12 6 0.000293020 -0.000268473 0.000212461 13 1 -0.000340217 0.000247329 0.000181407 14 1 -0.000181075 -0.000184936 -0.000044888 15 1 0.000072216 0.000253678 -0.000231446 16 6 -0.000039592 -0.000227040 0.000591251 17 1 -0.000342596 -0.000206691 -0.000178271 18 1 0.000028683 0.000039899 0.000214742 19 1 0.000259100 0.000017022 -0.000250043 20 8 0.000760032 -0.000284360 0.002400146 ------------------------------------------------------------------- Cartesian Forces: Max 0.003089753 RMS 0.000570841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384204 RMS 0.000300098 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.63D-05 DEPred=-1.20D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 8.4578D-01 7.3473D-01 Trust test= 1.35D+00 RLast= 2.45D-01 DXMaxT set to 7.35D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00284 0.00372 0.00524 0.00849 Eigenvalues --- 0.00873 0.01221 0.04138 0.04527 0.05467 Eigenvalues --- 0.05492 0.05613 0.05619 0.05676 0.06243 Eigenvalues --- 0.06663 0.07059 0.07226 0.09986 0.13058 Eigenvalues --- 0.15614 0.15835 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16009 0.16019 0.16043 0.16129 Eigenvalues --- 0.16208 0.16577 0.17236 0.22166 0.24426 Eigenvalues --- 0.28357 0.29256 0.30035 0.32748 0.32992 Eigenvalues --- 0.33024 0.33510 0.33841 0.33947 0.34024 Eigenvalues --- 0.34097 0.34135 0.34180 0.34202 0.34243 Eigenvalues --- 0.34939 0.35432 0.51072 1.20018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.29188435D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.84689 -3.68971 1.97413 0.17124 -0.30256 Iteration 1 RMS(Cart)= 0.05193448 RMS(Int)= 0.00154590 Iteration 2 RMS(Cart)= 0.00206657 RMS(Int)= 0.00000791 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06095 -0.00025 0.00014 -0.00004 0.00010 2.06105 R2 2.06032 -0.00036 0.00021 -0.00016 0.00004 2.06036 R3 2.06024 -0.00026 0.00023 -0.00009 0.00014 2.06038 R4 2.87354 -0.00029 -0.00056 0.00023 -0.00033 2.87321 R5 2.92525 0.00017 0.00185 0.00106 0.00292 2.92816 R6 2.88905 -0.00038 -0.00032 -0.00038 -0.00070 2.88835 R7 2.68325 0.00238 -0.00025 0.00080 0.00055 2.68379 R8 2.07404 -0.00026 -0.00082 -0.00088 -0.00170 2.07234 R9 2.06565 -0.00036 0.00019 0.00005 0.00024 2.06588 R10 2.81138 0.00002 -0.00005 -0.00032 -0.00037 2.81101 R11 2.04674 -0.00025 -0.00011 -0.00028 -0.00039 2.04635 R12 2.80565 -0.00011 0.00037 0.00016 0.00053 2.80618 R13 1.81581 -0.00050 0.00012 -0.00021 -0.00009 1.81572 R14 2.07773 -0.00041 0.00000 -0.00046 -0.00046 2.07727 R15 2.05931 -0.00025 -0.00008 -0.00018 -0.00025 2.05906 R16 2.06822 -0.00035 0.00088 0.00034 0.00122 2.06945 R17 2.06245 -0.00043 0.00034 0.00010 0.00043 2.06288 R18 2.06222 -0.00020 0.00021 -0.00018 0.00003 2.06225 R19 2.06006 -0.00034 0.00027 -0.00010 0.00017 2.06023 A1 1.89865 -0.00003 0.00005 -0.00015 -0.00010 1.89854 A2 1.89533 -0.00006 0.00017 -0.00006 0.00012 1.89545 A3 1.92981 0.00012 -0.00042 0.00036 -0.00006 1.92975 A4 1.89080 0.00001 0.00016 -0.00010 0.00006 1.89087 A5 1.92600 -0.00007 -0.00013 -0.00006 -0.00019 1.92581 A6 1.92243 0.00002 0.00018 0.00000 0.00018 1.92261 A7 1.91599 0.00005 -0.00008 0.00023 0.00014 1.91614 A8 1.92715 -0.00013 0.00074 0.00066 0.00141 1.92856 A9 1.84879 -0.00003 -0.00047 0.00042 -0.00005 1.84874 A10 1.93952 0.00025 -0.00118 -0.00119 -0.00236 1.93715 A11 1.91144 -0.00008 0.00076 0.00051 0.00127 1.91271 A12 1.91880 -0.00007 0.00027 -0.00054 -0.00027 1.91853 A13 1.87702 0.00001 -0.00047 -0.00052 -0.00100 1.87602 A14 1.87514 -0.00005 -0.00139 -0.00022 -0.00161 1.87353 A15 1.99419 0.00051 -0.00102 0.00014 -0.00088 1.99331 A16 1.86831 0.00006 0.00194 0.00100 0.00294 1.87125 A17 1.93097 -0.00030 0.00061 -0.00040 0.00021 1.93118 A18 1.91323 -0.00025 0.00046 0.00007 0.00053 1.91376 A19 2.07226 0.00024 0.00086 0.00155 0.00244 2.07470 A20 2.12407 -0.00020 -0.00082 -0.00072 -0.00151 2.12256 A21 2.07411 -0.00004 0.00248 0.00134 0.00385 2.07796 A22 1.94843 -0.00029 -0.00032 -0.00095 -0.00127 1.94716 A23 1.95702 0.00008 0.00052 0.00031 0.00083 1.95785 A24 1.94097 0.00004 0.00001 0.00095 0.00096 1.94194 A25 1.86951 0.00012 0.00141 0.00096 0.00238 1.87189 A26 1.84960 0.00010 -0.00152 -0.00119 -0.00271 1.84689 A27 1.89340 -0.00003 -0.00017 -0.00014 -0.00032 1.89309 A28 1.93786 0.00010 -0.00101 -0.00045 -0.00146 1.93639 A29 1.93824 0.00006 -0.00008 -0.00017 -0.00026 1.93798 A30 1.91422 0.00010 0.00034 0.00031 0.00065 1.91487 A31 1.88999 -0.00010 -0.00009 -0.00035 -0.00044 1.88956 A32 1.88520 -0.00008 0.00084 0.00066 0.00151 1.88670 A33 1.89704 -0.00010 0.00004 0.00002 0.00007 1.89710 A34 1.87854 0.00007 -0.00076 0.00138 0.00062 1.87915 D1 -1.07595 -0.00010 0.00267 0.00286 0.00552 -1.07043 D2 1.06832 0.00016 0.00163 0.00195 0.00358 1.07190 D3 -3.13811 -0.00001 0.00208 0.00190 0.00398 -3.13414 D4 1.02543 -0.00010 0.00237 0.00286 0.00523 1.03066 D5 -3.11349 0.00016 0.00133 0.00196 0.00329 -3.11019 D6 -1.03673 -0.00002 0.00178 0.00190 0.00368 -1.03305 D7 3.11231 -0.00012 0.00260 0.00270 0.00530 3.11761 D8 -1.02661 0.00014 0.00157 0.00179 0.00336 -1.02325 D9 1.05014 -0.00003 0.00201 0.00174 0.00375 1.05390 D10 1.11409 0.00004 0.00679 0.00183 0.00862 1.12271 D11 -0.89188 -0.00002 0.00547 0.00104 0.00650 -0.88538 D12 -3.01844 0.00000 0.00654 0.00102 0.00756 -3.01088 D13 -1.02286 0.00000 0.00669 0.00164 0.00833 -1.01453 D14 -3.02883 -0.00005 0.00536 0.00085 0.00621 -3.02262 D15 1.12780 -0.00003 0.00644 0.00083 0.00726 1.13506 D16 3.13700 -0.00002 0.00661 0.00275 0.00937 -3.13682 D17 1.13104 -0.00007 0.00529 0.00196 0.00724 1.13828 D18 -0.99552 -0.00005 0.00636 0.00194 0.00830 -0.98722 D19 3.09061 -0.00010 0.00470 0.00476 0.00946 3.10007 D20 -1.08864 -0.00011 0.00385 0.00390 0.00775 -1.08089 D21 1.00847 -0.00013 0.00407 0.00402 0.00809 1.01656 D22 -1.06210 0.00005 0.00431 0.00469 0.00900 -1.05310 D23 1.04184 0.00003 0.00347 0.00383 0.00729 1.04913 D24 3.13894 0.00001 0.00369 0.00395 0.00764 -3.13661 D25 1.05692 0.00007 0.00467 0.00419 0.00886 1.06578 D26 -3.12233 0.00005 0.00382 0.00332 0.00715 -3.11518 D27 -1.02522 0.00003 0.00404 0.00345 0.00749 -1.01773 D28 2.99391 0.00014 0.01445 0.01382 0.02827 3.02218 D29 0.92872 0.00014 0.01441 0.01306 0.02747 0.95619 D30 -1.20701 -0.00008 0.01521 0.01455 0.02976 -1.17725 D31 -1.19067 -0.00010 -0.04629 -0.02448 -0.07076 -1.26143 D32 2.12390 -0.00006 -0.06785 -0.03919 -0.10705 2.01685 D33 0.93054 0.00006 -0.04719 -0.02537 -0.07254 0.85799 D34 -2.03807 0.00009 -0.06874 -0.04008 -0.10883 -2.14691 D35 2.98700 -0.00020 -0.04414 -0.02434 -0.06848 2.91853 D36 0.01839 -0.00016 -0.06570 -0.03905 -0.10477 -0.08638 D37 1.24552 0.00001 -0.01694 -0.00673 -0.02369 1.22183 D38 -2.93971 0.00001 -0.01499 -0.00595 -0.02095 -2.96066 D39 -0.81628 0.00005 -0.01483 -0.00524 -0.02008 -0.83637 D40 -1.72292 0.00002 -0.03845 -0.02147 -0.05990 -1.78282 D41 0.37504 0.00002 -0.03649 -0.02069 -0.05717 0.31787 D42 2.49847 0.00006 -0.03634 -0.01998 -0.05630 2.44217 Item Value Threshold Converged? Maximum Force 0.002384 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.170763 0.001800 NO RMS Displacement 0.052121 0.001200 NO Predicted change in Energy=-7.020386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939126 -1.012790 -0.420684 2 1 0 -2.183424 -0.879031 -1.475181 3 1 0 -1.614911 -2.041802 -0.263308 4 1 0 -2.840147 -0.842969 0.169309 5 6 0 -0.846089 -0.043866 0.001431 6 6 0 0.440731 -0.315457 -0.817921 7 1 0 0.214743 -0.096869 -1.868521 8 1 0 0.651618 -1.385879 -0.748273 9 6 0 1.627273 0.458684 -0.364549 10 1 0 0.160366 0.215130 1.641079 11 1 0 1.665371 1.522218 -0.564736 12 6 0 2.826681 -0.212917 0.197144 13 1 0 3.376945 -0.769226 -0.574910 14 1 0 3.523733 0.495769 0.643384 15 1 0 2.549193 -0.951492 0.956591 16 6 0 -1.313457 1.400527 -0.175930 17 1 0 -0.549769 2.102398 0.164379 18 1 0 -1.533191 1.615404 -1.223056 19 1 0 -2.215552 1.570032 0.412364 20 8 0 -0.600531 -0.307850 1.375108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090659 0.000000 3 H 1.090297 1.773099 0.000000 4 H 1.090307 1.771139 1.767925 0.000000 5 C 1.520436 2.160173 2.157064 2.154766 0.000000 6 C 2.511531 2.763294 2.741081 3.466561 1.549517 7 H 2.752144 2.552978 3.115624 3.747235 2.150556 8 H 2.637890 2.970312 2.408855 3.650908 2.146201 9 C 3.858444 4.188603 4.095661 4.683711 2.550297 10 H 3.188498 4.049890 3.445582 3.505532 1.941256 11 H 4.409015 4.626891 4.853179 5.141266 3.013402 12 C 4.871799 5.323676 4.825410 5.701814 3.681864 13 H 5.323882 5.633848 5.160928 6.261911 4.323463 14 H 5.766352 6.240996 5.802329 6.520424 4.449567 15 H 4.695280 5.321319 4.474002 5.447621 3.641986 16 C 2.505088 2.764286 3.456608 2.735552 1.528450 17 H 3.460782 3.774375 4.300214 3.731091 2.172742 18 H 2.777767 2.590092 3.781925 3.112942 2.173627 19 H 2.727884 3.092211 3.723258 2.504350 2.156145 20 O 2.348115 3.309976 2.592289 2.599265 1.420203 6 7 8 9 10 6 C 0.000000 7 H 1.096636 0.000000 8 H 1.093219 1.762771 0.000000 9 C 1.487523 2.136776 2.121688 0.000000 10 H 2.531167 3.523860 2.917800 2.496733 0.000000 11 H 2.222813 2.534880 3.085192 1.082881 2.973069 12 C 2.594924 3.332065 2.645856 1.484967 3.062255 13 H 2.980993 3.482099 2.799593 2.147875 4.028144 14 H 3.506908 4.196462 3.704909 2.147990 3.519430 15 H 2.828259 3.763150 2.587672 2.141015 2.745182 16 C 2.536518 2.728086 3.457333 3.093629 2.622754 17 H 2.791420 3.090944 3.800572 2.778683 2.499343 18 H 2.790829 2.530569 3.742528 3.473266 3.610010 19 H 3.482026 3.726571 4.278452 4.075046 2.998414 20 O 2.427686 3.351166 2.690497 2.928668 0.960840 11 12 13 14 15 11 H 0.000000 12 C 2.222566 0.000000 13 H 2.860124 1.099244 0.000000 14 H 2.442675 1.089609 1.762385 0.000000 15 H 3.035593 1.095104 1.750397 1.772679 0.000000 16 C 3.006558 4.459050 5.183327 4.988814 4.662045 17 H 2.403136 4.094164 4.920555 4.405011 4.422377 18 H 3.266935 4.936418 5.496908 5.505421 5.292040 19 H 4.002321 5.352509 6.141894 5.843526 5.418217 20 O 3.499494 3.625244 4.453735 4.265065 3.241943 16 17 18 19 20 16 C 0.000000 17 H 1.091629 0.000000 18 H 1.091297 1.768971 0.000000 19 H 1.090228 1.766279 1.772646 0.000000 20 O 2.415064 2.697729 3.364405 2.657369 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.978496 -0.946788 -0.453601 2 1 0 -2.242211 -0.709658 -1.484989 3 1 0 -1.662758 -1.989132 -0.402833 4 1 0 -2.865643 -0.826379 0.168687 5 6 0 -0.866496 -0.033242 0.036923 6 6 0 0.400646 -0.236372 -0.831461 7 1 0 0.156264 0.084643 -1.851186 8 1 0 0.600877 -1.310420 -0.869615 9 6 0 1.604568 0.479429 -0.330538 10 1 0 0.175217 0.057040 1.672515 11 1 0 1.650582 1.556920 -0.428151 12 6 0 2.807317 -0.254275 0.138716 13 1 0 3.335849 -0.738548 -0.694633 14 1 0 3.521001 0.401586 0.636462 15 1 0 2.536740 -1.060089 0.829154 16 6 0 -1.321096 1.425776 0.009249 17 1 0 -0.542978 2.084459 0.399532 18 1 0 -1.559199 1.742704 -1.007506 19 1 0 -2.209355 1.546044 0.629838 20 8 0 -0.596630 -0.430793 1.373374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2636640 1.5696583 1.5263848 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 328.4812591066 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 = 328.4689381522 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.07D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.019628 -0.003598 0.000804 Ang= -2.29 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) = -311.661300485 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 6 -0.000101005 0.000073509 0.000275268 2 1 0.000039756 -0.000102578 0.000295574 3 1 -0.000090466 0.000364133 -0.000046377 4 1 0.000220504 -0.000052488 -0.000196916 5 6 -0.000527748 0.000684072 -0.002999691 6 6 -0.000268265 -0.000466798 0.000398840 7 1 0.000210265 -0.000035892 0.000190531 8 1 0.000149511 0.000423723 -0.000053143 9 6 0.000104849 0.000189845 -0.000368924 10 1 -0.000631947 -0.000265952 -0.000084200 11 1 0.000227408 -0.000330431 -0.000070661 12 6 0.000270768 -0.000276492 0.000285437 13 1 -0.000292356 0.000318602 0.000144590 14 1 -0.000189727 -0.000211276 -0.000043291 15 1 0.000084912 0.000277059 -0.000318591 16 6 -0.000081575 -0.000177756 0.000600917 17 1 -0.000404669 -0.000212344 -0.000184507 18 1 0.000055818 0.000040368 0.000244664 19 1 0.000293851 0.000019275 -0.000281480 20 8 0.000930116 -0.000258579 0.002211959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999691 RMS 0.000564725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002206942 RMS 0.000300125 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.09D-05 DEPred=-7.02D-06 R= 2.98D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 1.2357D+00 7.6186D-01 Trust test= 2.98D+00 RLast= 2.54D-01 DXMaxT set to 7.62D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00284 0.00372 0.00524 0.00838 Eigenvalues --- 0.00867 0.01236 0.04137 0.04441 0.05480 Eigenvalues --- 0.05506 0.05608 0.05618 0.05676 0.06313 Eigenvalues --- 0.06634 0.07051 0.07232 0.09941 0.13029 Eigenvalues --- 0.15562 0.15925 0.15945 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16019 0.16021 0.16077 Eigenvalues --- 0.16188 0.16578 0.17244 0.21975 0.24696 Eigenvalues --- 0.28348 0.28836 0.29874 0.32692 0.32956 Eigenvalues --- 0.33023 0.33474 0.33847 0.33940 0.34024 Eigenvalues --- 0.34101 0.34134 0.34179 0.34205 0.34218 Eigenvalues --- 0.34944 0.35389 0.50379 0.76732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.08043883D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04896 -1.94700 -0.75450 1.45064 0.20190 Iteration 1 RMS(Cart)= 0.04604271 RMS(Int)= 0.00123347 Iteration 2 RMS(Cart)= 0.00150047 RMS(Int)= 0.00019843 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00019842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06105 -0.00031 -0.00045 -0.00026 -0.00071 2.06034 R2 2.06036 -0.00038 -0.00096 0.00001 -0.00095 2.05941 R3 2.06038 -0.00030 -0.00079 -0.00011 -0.00091 2.05947 R4 2.87321 -0.00032 -0.00101 -0.00006 -0.00107 2.87214 R5 2.92816 0.00018 -0.00405 0.00027 -0.00378 2.92438 R6 2.88835 -0.00031 -0.00229 0.00032 -0.00196 2.88639 R7 2.68379 0.00221 0.00946 -0.00118 0.00828 2.69207 R8 2.07234 -0.00023 0.00099 -0.00012 0.00088 2.07322 R9 2.06588 -0.00039 -0.00064 -0.00007 -0.00071 2.06517 R10 2.81101 0.00003 0.00028 -0.00010 0.00018 2.81119 R11 2.04635 -0.00030 -0.00003 -0.00031 -0.00034 2.04601 R12 2.80618 -0.00012 0.00009 -0.00008 0.00001 2.80619 R13 1.81572 -0.00067 -0.00097 -0.00038 -0.00135 1.81438 R14 2.07727 -0.00041 -0.00097 0.00007 -0.00091 2.07636 R15 2.05906 -0.00028 -0.00013 -0.00013 -0.00026 2.05880 R16 2.06945 -0.00043 -0.00188 -0.00017 -0.00205 2.06739 R17 2.06288 -0.00048 -0.00128 -0.00006 -0.00133 2.06154 R18 2.06225 -0.00024 -0.00022 -0.00017 -0.00040 2.06186 R19 2.06023 -0.00039 -0.00094 -0.00019 -0.00113 2.05910 A1 1.89854 -0.00003 -0.00022 -0.00008 -0.00030 1.89824 A2 1.89545 -0.00006 -0.00027 0.00013 -0.00014 1.89530 A3 1.92975 0.00009 0.00109 -0.00031 0.00078 1.93053 A4 1.89087 0.00000 0.00000 -0.00002 -0.00002 1.89085 A5 1.92581 -0.00006 -0.00019 0.00010 -0.00009 1.92572 A6 1.92261 0.00004 -0.00043 0.00019 -0.00024 1.92237 A7 1.91614 0.00003 0.00155 -0.00037 0.00118 1.91732 A8 1.92856 -0.00015 -0.00039 0.00032 -0.00005 1.92851 A9 1.84874 -0.00005 -0.00308 -0.00060 -0.00367 1.84506 A10 1.93715 0.00029 0.00543 0.00018 0.00560 1.94276 A11 1.91271 -0.00008 -0.00114 0.00002 -0.00112 1.91158 A12 1.91853 -0.00006 -0.00284 0.00041 -0.00242 1.91610 A13 1.87602 -0.00004 0.00231 -0.00095 0.00136 1.87738 A14 1.87353 -0.00006 0.00167 -0.00006 0.00161 1.87514 A15 1.99331 0.00066 0.00526 0.00073 0.00600 1.99931 A16 1.87125 0.00006 -0.00335 0.00001 -0.00332 1.86793 A17 1.93118 -0.00032 -0.00435 0.00058 -0.00375 1.92743 A18 1.91376 -0.00032 -0.00193 -0.00038 -0.00228 1.91148 A19 2.07470 0.00025 -0.00004 0.00020 0.00129 2.07598 A20 2.12256 -0.00015 -0.00229 0.00032 -0.00087 2.12169 A21 2.07796 -0.00010 -0.00534 -0.00023 -0.00448 2.07348 A22 1.94716 -0.00028 -0.00245 0.00013 -0.00231 1.94485 A23 1.95785 0.00010 -0.00093 0.00024 -0.00069 1.95716 A24 1.94194 0.00000 0.00190 -0.00019 0.00171 1.94365 A25 1.87189 0.00008 -0.00134 -0.00024 -0.00158 1.87031 A26 1.84689 0.00012 0.00285 -0.00011 0.00274 1.84963 A27 1.89309 -0.00002 0.00009 0.00016 0.00025 1.89333 A28 1.93639 0.00014 0.00167 0.00027 0.00195 1.93834 A29 1.93798 0.00006 0.00036 -0.00017 0.00019 1.93817 A30 1.91487 0.00010 0.00040 -0.00006 0.00033 1.91520 A31 1.88956 -0.00012 -0.00091 -0.00025 -0.00115 1.88840 A32 1.88670 -0.00010 -0.00062 -0.00001 -0.00063 1.88608 A33 1.89710 -0.00010 -0.00099 0.00022 -0.00078 1.89632 A34 1.87915 0.00012 -0.00049 0.00042 -0.00007 1.87909 D1 -1.07043 -0.00011 -0.00767 0.00243 -0.00524 -1.07567 D2 1.07190 0.00018 -0.00004 0.00263 0.00260 1.07450 D3 -3.13414 0.00000 -0.00540 0.00294 -0.00246 -3.13660 D4 1.03066 -0.00012 -0.00736 0.00219 -0.00517 1.02549 D5 -3.11019 0.00017 0.00027 0.00239 0.00267 -3.10753 D6 -1.03305 -0.00002 -0.00509 0.00270 -0.00239 -1.03544 D7 3.11761 -0.00013 -0.00775 0.00235 -0.00540 3.11220 D8 -1.02325 0.00016 -0.00012 0.00255 0.00243 -1.02082 D9 1.05390 -0.00002 -0.00549 0.00286 -0.00263 1.05127 D10 1.12271 0.00002 -0.00916 -0.00280 -0.01196 1.11075 D11 -0.88538 0.00000 -0.00724 -0.00232 -0.00957 -0.89495 D12 -3.01088 0.00002 -0.00946 -0.00227 -0.01173 -3.02261 D13 -1.01453 -0.00001 -0.01342 -0.00308 -0.01648 -1.03102 D14 -3.02262 -0.00003 -0.01150 -0.00260 -0.01410 -3.03672 D15 1.13506 -0.00001 -0.01372 -0.00255 -0.01626 1.11881 D16 -3.13682 -0.00007 -0.01263 -0.00373 -0.01636 3.13001 D17 1.13828 -0.00009 -0.01072 -0.00324 -0.01397 1.12431 D18 -0.98722 -0.00007 -0.01293 -0.00319 -0.01613 -1.00335 D19 3.10007 -0.00011 -0.01084 -0.00125 -0.01209 3.08798 D20 -1.08089 -0.00012 -0.01062 -0.00149 -0.01211 -1.09300 D21 1.01656 -0.00014 -0.01137 -0.00137 -0.01275 1.00381 D22 -1.05310 0.00003 -0.00542 -0.00137 -0.00678 -1.05988 D23 1.04913 0.00001 -0.00520 -0.00161 -0.00681 1.04232 D24 -3.13661 -0.00001 -0.00595 -0.00149 -0.00744 3.13914 D25 1.06578 0.00008 -0.00518 -0.00095 -0.00613 1.05965 D26 -3.11518 0.00007 -0.00496 -0.00119 -0.00616 -3.12134 D27 -1.01773 0.00005 -0.00572 -0.00107 -0.00679 -1.02452 D28 3.02218 0.00016 -0.00674 0.00844 0.00169 3.02387 D29 0.95619 0.00020 -0.00628 0.00920 0.00292 0.95911 D30 -1.17725 -0.00008 -0.01045 0.00869 -0.00176 -1.17901 D31 -1.26143 -0.00008 0.06463 -0.00871 0.05596 -1.20547 D32 2.01685 -0.00003 0.09872 -0.01127 0.08741 2.10426 D33 0.85799 0.00010 0.06813 -0.00899 0.05920 0.91719 D34 -2.14691 0.00015 0.10223 -0.01154 0.09064 -2.05627 D35 2.91853 -0.00021 0.06029 -0.00886 0.05148 2.97000 D36 -0.08638 -0.00017 0.09439 -0.01141 0.08292 -0.00345 D37 1.22183 0.00004 0.03833 -0.00153 0.03670 1.25853 D38 -2.96066 0.00002 0.03426 -0.00158 0.03257 -2.92809 D39 -0.83637 0.00007 0.03508 -0.00135 0.03364 -0.80273 D40 -1.78282 0.00006 0.07167 -0.00412 0.06766 -1.71517 D41 0.31787 0.00004 0.06760 -0.00417 0.06353 0.38141 D42 2.44217 0.00009 0.06842 -0.00394 0.06459 2.50676 Item Value Threshold Converged? Maximum Force 0.002207 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.158581 0.001800 NO RMS Displacement 0.046009 0.001200 NO Predicted change in Energy=-5.841761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948759 -1.007009 -0.423025 2 1 0 -2.174922 -0.883908 -1.482468 3 1 0 -1.632610 -2.035366 -0.249298 4 1 0 -2.858225 -0.826495 0.149695 5 6 0 -0.858531 -0.039411 0.007274 6 6 0 0.441998 -0.329182 -0.779788 7 1 0 0.237213 -0.136305 -1.840207 8 1 0 0.651904 -1.397353 -0.683582 9 6 0 1.624656 0.452385 -0.328699 10 1 0 0.114073 0.229231 1.669564 11 1 0 1.646702 1.519901 -0.508046 12 6 0 2.855461 -0.215647 0.165263 13 1 0 3.410500 -0.691832 -0.654775 14 1 0 3.535665 0.483646 0.650301 15 1 0 2.618123 -1.015719 0.872674 16 6 0 -1.316594 1.404325 -0.189676 17 1 0 -0.562054 2.107043 0.166650 18 1 0 -1.507588 1.614605 -1.243135 19 1 0 -2.233508 1.579311 0.372410 20 8 0 -0.643047 -0.292208 1.392591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090285 0.000000 3 H 1.089794 1.772193 0.000000 4 H 1.089827 1.770355 1.767116 0.000000 5 C 1.519869 2.159952 2.156123 2.153733 0.000000 6 C 2.510468 2.765819 2.737971 3.464497 1.547517 7 H 2.746817 2.550546 3.103814 3.744037 2.150169 8 H 2.642671 2.982078 2.411362 3.652566 2.145391 9 C 3.861091 4.189709 4.099390 4.686216 2.553617 10 H 3.187867 4.051405 3.444029 3.501302 1.944565 11 H 4.395434 4.618723 4.843631 5.121774 2.995530 12 C 4.904372 5.335386 4.860661 5.746267 3.721526 13 H 5.373519 5.649683 5.234735 6.321568 4.369049 14 H 5.783856 6.247377 5.819430 6.545908 4.471692 15 H 4.747139 5.342037 4.513007 5.527106 3.713383 16 C 2.503720 2.764787 3.454692 2.732830 1.527411 17 H 3.459478 3.777132 4.298681 3.725364 2.172686 18 H 2.782098 2.597149 3.784922 3.118200 2.172687 19 H 2.720818 3.084064 3.716650 2.495552 2.155028 20 O 2.347826 3.310999 2.591068 2.595625 1.424585 6 7 8 9 10 6 C 0.000000 7 H 1.097100 0.000000 8 H 1.092842 1.760679 0.000000 9 C 1.487618 2.134529 2.119840 0.000000 10 H 2.533513 3.530903 2.910728 2.514899 0.000000 11 H 2.223569 2.550359 3.087200 1.082700 2.959184 12 C 2.594381 3.299004 2.640574 1.484973 3.158488 13 H 2.993183 3.432727 2.847533 2.145880 4.137311 14 H 3.503801 4.179325 3.692354 2.147411 3.579235 15 H 2.817354 3.715081 2.536454 2.141402 2.907783 16 C 2.538882 2.740822 3.459527 3.094586 2.623820 17 H 2.799833 3.114308 3.804916 2.786569 2.498416 18 H 2.791753 2.542933 3.748119 3.463798 3.610106 19 H 3.482562 3.734095 4.277996 4.080066 3.002742 20 O 2.428563 3.354123 2.684909 2.942743 0.960127 11 12 13 14 15 11 H 0.000000 12 C 2.219587 0.000000 13 H 2.832715 1.098765 0.000000 14 H 2.446176 1.089472 1.760863 0.000000 15 H 3.046213 1.094018 1.750961 1.771843 0.000000 16 C 2.982589 4.489580 5.191879 5.009753 4.739958 17 H 2.382972 4.132106 4.928451 4.434033 4.512609 18 H 3.240196 4.936557 5.463827 5.504414 5.330736 19 H 3.979291 5.400221 6.169929 5.878866 5.524741 20 O 3.484122 3.708335 4.558799 4.314462 3.380682 16 17 18 19 20 16 C 0.000000 17 H 1.090922 0.000000 18 H 1.091087 1.767490 0.000000 19 H 1.089629 1.764821 1.771493 0.000000 20 O 2.415669 2.695533 3.366068 2.659496 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.977618 -0.960242 -0.445213 2 1 0 -2.217297 -0.764608 -1.490681 3 1 0 -1.667238 -2.000126 -0.345431 4 1 0 -2.877701 -0.812336 0.151191 5 6 0 -0.874000 -0.031368 0.033558 6 6 0 0.413298 -0.276585 -0.789571 7 1 0 0.195531 -0.011417 -1.831632 8 1 0 0.616072 -1.350239 -0.768292 9 6 0 1.608151 0.464645 -0.303861 10 1 0 0.123374 0.118120 1.696157 11 1 0 1.636156 1.541625 -0.411424 12 6 0 2.840302 -0.243627 0.126606 13 1 0 3.380282 -0.667435 -0.731352 14 1 0 3.532581 0.416723 0.647794 15 1 0 2.606376 -1.087790 0.782001 16 6 0 -1.323319 1.425492 -0.059488 17 1 0 -0.558451 2.097399 0.332466 18 1 0 -1.527064 1.707458 -1.093632 19 1 0 -2.231038 1.568650 0.526041 20 8 0 -0.641558 -0.378240 1.395576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2837939 1.5503523 1.5083036 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 327.9528168071 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 = 327.9405827315 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.03D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016477 0.003898 -0.000453 Ang= 1.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -311.661307877 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0063 = 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 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 6 -0.000048769 0.000024635 0.000005268 2 1 -0.000003257 -0.000024669 0.000017572 3 1 0.000001813 0.000060299 -0.000006184 4 1 0.000022873 -0.000004171 -0.000030738 5 6 -0.000119113 0.000121947 -0.000107908 6 6 0.000008102 -0.000257355 -0.000051038 7 1 -0.000131508 0.000021643 -0.000014460 8 1 -0.000014574 0.000230324 -0.000002682 9 6 0.000060919 -0.000181686 0.000533249 10 1 0.000118101 0.000052134 -0.000044601 11 1 -0.000021943 -0.000051622 -0.000192066 12 6 0.000041241 0.000084442 0.000053396 13 1 0.000129049 0.000015752 -0.000038841 14 1 0.000007961 -0.000059696 -0.000025401 15 1 -0.000198252 0.000194740 -0.000101654 16 6 0.000050209 -0.000039704 0.000015178 17 1 -0.000045087 -0.000019964 -0.000009135 18 1 -0.000003394 0.000017843 0.000019163 19 1 0.000039550 0.000015477 -0.000036969 20 8 0.000106078 -0.000200369 0.000017850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533249 RMS 0.000112106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378268 RMS 0.000097774 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -7.39D-06 DEPred=-5.84D-05 R= 1.27D-01 Trust test= 1.27D-01 RLast= 2.27D-01 DXMaxT set to 7.62D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00281 0.00372 0.00438 0.00652 Eigenvalues --- 0.00881 0.01191 0.04092 0.04296 0.05463 Eigenvalues --- 0.05505 0.05597 0.05614 0.05680 0.06183 Eigenvalues --- 0.06938 0.07204 0.07352 0.10014 0.13089 Eigenvalues --- 0.15675 0.15919 0.15985 0.15999 0.16000 Eigenvalues --- 0.16007 0.16011 0.16026 0.16051 0.16225 Eigenvalues --- 0.16636 0.17061 0.19414 0.22713 0.25324 Eigenvalues --- 0.28838 0.30061 0.30300 0.32797 0.33004 Eigenvalues --- 0.33168 0.33777 0.33833 0.34030 0.34099 Eigenvalues --- 0.34146 0.34171 0.34199 0.34202 0.34870 Eigenvalues --- 0.34985 0.41924 0.45167 0.52207 Eigenvalue 1 is 5.51D-05 Eigenvector: D34 D32 D36 D33 D31 1 -0.43284 -0.42970 -0.42201 -0.29351 -0.29037 D35 D40 D41 D42 D30 1 -0.28268 -0.19915 -0.19047 -0.18628 0.15531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.08597847D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.05253 2.27682 -2.64291 -0.57100 1.88457 Iteration 1 RMS(Cart)= 0.01276721 RMS(Int)= 0.00023903 Iteration 2 RMS(Cart)= 0.00011686 RMS(Int)= 0.00021986 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06034 -0.00002 0.00016 -0.00032 -0.00016 2.06018 R2 2.05941 -0.00006 -0.00024 0.00003 -0.00021 2.05920 R3 2.05947 -0.00004 -0.00007 -0.00013 -0.00021 2.05927 R4 2.87214 -0.00001 -0.00028 0.00006 -0.00022 2.87192 R5 2.92438 -0.00018 -0.00142 0.00045 -0.00097 2.92341 R6 2.88639 -0.00003 -0.00097 0.00052 -0.00046 2.88593 R7 2.69207 0.00003 0.00331 -0.00135 0.00196 2.69404 R8 2.07322 0.00004 0.00040 -0.00015 0.00025 2.07347 R9 2.06517 -0.00023 -0.00005 -0.00007 -0.00012 2.06506 R10 2.81119 0.00009 0.00005 -0.00004 0.00001 2.81120 R11 2.04601 -0.00002 0.00029 -0.00036 -0.00006 2.04594 R12 2.80619 -0.00016 0.00003 -0.00002 0.00002 2.80621 R13 1.81438 0.00011 0.00014 -0.00044 -0.00030 1.81408 R14 2.07636 0.00009 -0.00029 0.00008 -0.00021 2.07615 R15 2.05880 -0.00004 0.00012 -0.00015 -0.00003 2.05877 R16 2.06739 -0.00016 -0.00030 -0.00018 -0.00048 2.06691 R17 2.06154 -0.00005 -0.00023 -0.00007 -0.00030 2.06125 R18 2.06186 -0.00001 0.00012 -0.00021 -0.00009 2.06176 R19 2.05910 -0.00005 -0.00002 -0.00024 -0.00026 2.05884 A1 1.89824 0.00000 0.00007 -0.00013 -0.00006 1.89818 A2 1.89530 -0.00002 -0.00015 0.00012 -0.00003 1.89528 A3 1.93053 0.00003 0.00056 -0.00036 0.00020 1.93073 A4 1.89085 0.00001 0.00005 -0.00006 -0.00002 1.89083 A5 1.92572 -0.00004 -0.00017 0.00017 0.00000 1.92572 A6 1.92237 0.00001 -0.00037 0.00026 -0.00010 1.92227 A7 1.91732 0.00012 0.00069 -0.00045 0.00024 1.91756 A8 1.92851 -0.00008 -0.00045 0.00042 -0.00002 1.92848 A9 1.84506 0.00004 -0.00017 -0.00072 -0.00088 1.84418 A10 1.94276 0.00001 0.00112 0.00022 0.00134 1.94409 A11 1.91158 -0.00020 -0.00017 0.00002 -0.00015 1.91143 A12 1.91610 0.00011 -0.00110 0.00045 -0.00064 1.91546 A13 1.87738 0.00006 0.00146 -0.00120 0.00026 1.87764 A14 1.87514 0.00007 0.00052 -0.00004 0.00048 1.87562 A15 1.99931 -0.00036 0.00058 0.00098 0.00157 2.00088 A16 1.86793 -0.00002 -0.00088 -0.00003 -0.00089 1.86704 A17 1.92743 0.00016 -0.00165 0.00065 -0.00098 1.92645 A18 1.91148 0.00010 -0.00012 -0.00045 -0.00055 1.91093 A19 2.07598 -0.00021 -0.00121 0.00026 0.00030 2.07628 A20 2.12169 0.00021 -0.00193 0.00048 -0.00023 2.12145 A21 2.07348 0.00000 -0.00220 -0.00028 -0.00128 2.07219 A22 1.94485 0.00015 -0.00071 0.00011 -0.00059 1.94426 A23 1.95716 0.00010 -0.00060 0.00033 -0.00026 1.95690 A24 1.94365 -0.00038 0.00075 -0.00016 0.00060 1.94425 A25 1.87031 -0.00009 -0.00014 -0.00030 -0.00043 1.86988 A26 1.84963 0.00013 0.00084 -0.00019 0.00066 1.85029 A27 1.89333 0.00010 -0.00011 0.00017 0.00006 1.89339 A28 1.93834 0.00001 0.00009 0.00041 0.00050 1.93884 A29 1.93817 0.00002 0.00021 -0.00020 0.00002 1.93818 A30 1.91520 0.00003 0.00010 -0.00006 0.00003 1.91524 A31 1.88840 -0.00002 0.00004 -0.00032 -0.00027 1.88813 A32 1.88608 -0.00002 -0.00008 -0.00007 -0.00015 1.88592 A33 1.89632 -0.00003 -0.00039 0.00024 -0.00015 1.89617 A34 1.87909 -0.00013 -0.00068 0.00070 0.00002 1.87910 D1 -1.07567 -0.00006 -0.00423 0.00294 -0.00130 -1.07696 D2 1.07450 -0.00002 -0.00266 0.00320 0.00054 1.07505 D3 -3.13660 0.00010 -0.00429 0.00355 -0.00074 -3.13734 D4 1.02549 -0.00006 -0.00389 0.00265 -0.00124 1.02425 D5 -3.10753 -0.00002 -0.00232 0.00292 0.00060 -3.10693 D6 -1.03544 0.00009 -0.00395 0.00326 -0.00069 -1.03613 D7 3.11220 -0.00007 -0.00417 0.00285 -0.00133 3.11088 D8 -1.02082 -0.00003 -0.00260 0.00311 0.00051 -1.02030 D9 1.05127 0.00009 -0.00423 0.00346 -0.00078 1.05049 D10 1.11075 -0.00002 0.00109 -0.00372 -0.00263 1.10813 D11 -0.89495 -0.00006 0.00113 -0.00308 -0.00196 -0.89691 D12 -3.02261 -0.00001 0.00048 -0.00311 -0.00264 -3.02524 D13 -1.03102 -0.00001 0.00041 -0.00410 -0.00367 -1.03469 D14 -3.03672 -0.00005 0.00045 -0.00346 -0.00301 -3.03973 D15 1.11881 0.00000 -0.00020 -0.00349 -0.00369 1.11512 D16 3.13001 -0.00002 0.00118 -0.00482 -0.00364 3.12637 D17 1.12431 -0.00006 0.00122 -0.00418 -0.00298 1.12134 D18 -1.00335 0.00000 0.00057 -0.00422 -0.00365 -1.00700 D19 3.08798 -0.00001 -0.00144 -0.00147 -0.00292 3.08506 D20 -1.09300 -0.00001 -0.00117 -0.00173 -0.00291 -1.09591 D21 1.00381 -0.00001 -0.00146 -0.00160 -0.00306 1.00075 D22 -1.05988 0.00009 -0.00012 -0.00159 -0.00170 -1.06158 D23 1.04232 0.00009 0.00015 -0.00185 -0.00170 1.04063 D24 3.13914 0.00009 -0.00014 -0.00172 -0.00185 3.13729 D25 1.05965 -0.00009 -0.00033 -0.00111 -0.00144 1.05820 D26 -3.12134 -0.00009 -0.00006 -0.00138 -0.00144 -3.12277 D27 -1.02452 -0.00009 -0.00035 -0.00124 -0.00159 -1.02612 D28 3.02387 0.00000 -0.00968 0.00988 0.00019 3.02406 D29 0.95911 -0.00006 -0.01032 0.01079 0.00047 0.95958 D30 -1.17901 -0.00001 -0.01089 0.01021 -0.00068 -1.17968 D31 -1.20547 -0.00009 0.02617 -0.01013 0.01609 -1.18938 D32 2.10426 -0.00008 0.03769 -0.01320 0.02444 2.12870 D33 0.91719 -0.00014 0.02724 -0.01050 0.01681 0.93400 D34 -2.05627 -0.00013 0.03876 -0.01357 0.02515 -2.03111 D35 2.97000 -0.00001 0.02517 -0.01041 0.01480 2.98480 D36 -0.00345 0.00000 0.03669 -0.01349 0.02315 0.01969 D37 1.25853 -0.00002 0.01182 -0.00222 0.00948 1.26801 D38 -2.92809 0.00004 0.01074 -0.00230 0.00833 -2.91975 D39 -0.80273 -0.00004 0.01072 -0.00196 0.00865 -0.79408 D40 -1.71517 0.00001 0.02289 -0.00534 0.01766 -1.69750 D41 0.38141 0.00007 0.02182 -0.00542 0.01651 0.39792 D42 2.50676 -0.00001 0.02179 -0.00508 0.01683 2.52359 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.045974 0.001800 NO RMS Displacement 0.012761 0.001200 NO Predicted change in Energy=-1.052278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951135 -1.005632 -0.423565 2 1 0 -2.172200 -0.885613 -1.484351 3 1 0 -1.637170 -2.033748 -0.245196 4 1 0 -2.862954 -0.822216 0.144263 5 6 0 -0.861846 -0.038173 0.009008 6 6 0 0.442343 -0.332765 -0.769149 7 1 0 0.243421 -0.146372 -1.831980 8 1 0 0.651645 -1.400365 -0.666217 9 6 0 1.624028 0.450371 -0.318215 10 1 0 0.101357 0.233595 1.677206 11 1 0 1.641607 1.519060 -0.490736 12 6 0 2.863100 -0.216508 0.156278 13 1 0 3.418204 -0.670062 -0.676301 14 1 0 3.539428 0.479138 0.651829 15 1 0 2.637004 -1.032743 0.848346 16 6 0 -1.317397 1.405301 -0.193739 17 1 0 -0.565381 2.108446 0.166578 18 1 0 -1.500656 1.613861 -1.248862 19 1 0 -2.238178 1.581877 0.361217 20 8 0 -0.654766 -0.287439 1.397311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090202 0.000000 3 H 1.089684 1.771997 0.000000 4 H 1.089718 1.770182 1.766928 0.000000 5 C 1.519752 2.159931 2.155937 2.153475 0.000000 6 C 2.510162 2.766404 2.737196 3.463939 1.547005 7 H 2.745548 2.550009 3.101079 3.743243 2.150013 8 H 2.643701 2.984697 2.411868 3.652882 2.145263 9 C 3.861714 4.189997 4.100194 4.686830 2.554471 10 H 3.187734 4.051806 3.443683 3.500257 1.945380 11 H 4.391626 4.616801 4.840776 5.116236 2.990317 12 C 4.912819 5.337941 4.869904 5.758014 3.732119 13 H 5.385748 5.652612 5.253788 6.336358 4.380384 14 H 5.788549 6.248881 5.823780 6.552988 4.477951 15 H 4.761251 5.347108 4.523981 5.548837 3.733043 16 C 2.503406 2.764897 3.454267 2.732184 1.527170 17 H 3.459200 3.777807 4.298379 3.723993 2.172716 18 H 2.783126 2.598807 3.785635 3.119476 2.172448 19 H 2.719096 3.082042 3.715063 2.493408 2.154739 20 O 2.347758 3.311253 2.590858 2.594651 1.425623 6 7 8 9 10 6 C 0.000000 7 H 1.097233 0.000000 8 H 1.092781 1.760156 0.000000 9 C 1.487624 2.133931 2.119400 0.000000 10 H 2.534106 3.532554 2.909342 2.519370 0.000000 11 H 2.223737 2.554902 3.087694 1.082667 2.953771 12 C 2.594223 3.289499 2.639800 1.484981 3.184814 13 H 2.996354 3.418932 2.861344 2.145382 4.166181 14 H 3.502900 4.174235 3.689047 2.147224 3.596112 15 H 2.814746 3.701221 2.524023 2.141638 2.952986 16 C 2.539420 2.743660 3.460075 3.095055 2.624156 17 H 2.801893 3.119710 3.806107 2.788861 2.498320 18 H 2.791903 2.545633 3.749324 3.461714 3.610188 19 H 3.482639 3.735677 4.277904 4.081491 3.003850 20 O 2.428838 3.354841 2.683926 2.946234 0.959969 11 12 13 14 15 11 H 0.000000 12 C 2.218753 0.000000 13 H 2.825418 1.098653 0.000000 14 H 2.447165 1.089456 1.760479 0.000000 15 H 3.048877 1.093763 1.751102 1.771659 0.000000 16 C 2.976046 4.497702 5.192871 5.016125 4.761017 17 H 2.377022 4.142462 4.929452 4.442923 4.537306 18 H 3.233815 4.936297 5.453376 5.504786 5.340695 19 H 3.972720 5.412875 6.175948 5.889076 5.553461 20 O 3.478719 3.731028 4.586431 4.328354 3.419443 16 17 18 19 20 16 C 0.000000 17 H 1.090766 0.000000 18 H 1.091039 1.767151 0.000000 19 H 1.089492 1.764485 1.771247 0.000000 20 O 2.415759 2.694988 3.366408 2.659892 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.977082 -0.964291 -0.442724 2 1 0 -2.210036 -0.780347 -1.491741 3 1 0 -1.668154 -2.003095 -0.329319 4 1 0 -2.880716 -0.809113 0.146216 5 6 0 -0.875973 -0.030926 0.032710 6 6 0 0.416693 -0.287086 -0.777611 7 1 0 0.206317 -0.036901 -1.825023 8 1 0 0.619787 -1.360189 -0.740540 9 6 0 1.609128 0.460620 -0.295887 10 1 0 0.109070 0.135661 1.701974 11 1 0 1.632065 1.537513 -0.405170 12 6 0 2.849143 -0.240872 0.122969 13 1 0 3.391037 -0.647824 -0.741775 14 1 0 3.536198 0.420008 0.650328 15 1 0 2.625707 -1.095199 0.768353 16 6 0 -1.323877 1.424825 -0.078732 17 1 0 -0.562714 2.100721 0.313144 18 1 0 -1.518344 1.696583 -1.117334 19 1 0 -2.236674 1.573994 0.497067 20 8 0 -0.653967 -0.363179 1.401184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2892910 1.5452446 1.5035025 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 327.8155443307 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 = 327.8033323652 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.02D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004581 0.001070 -0.000150 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -311.661297429 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 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 6 -0.000039258 0.000017883 -0.000053389 2 1 -0.000009880 -0.000007932 -0.000044958 3 1 0.000023525 -0.000005967 0.000004218 4 1 -0.000023404 0.000006161 0.000003676 5 6 -0.000039395 0.000003441 0.000572007 6 6 0.000074262 -0.000223268 -0.000146693 7 1 -0.000208780 0.000026465 -0.000074919 8 1 -0.000056124 0.000197618 0.000011078 9 6 0.000058116 -0.000281546 0.000745864 10 1 0.000280853 0.000116936 -0.000033589 11 1 -0.000087070 0.000016115 -0.000215289 12 6 -0.000008871 0.000172555 -0.000000116 13 1 0.000232724 -0.000044092 -0.000090007 14 1 0.000051913 -0.000028047 -0.000019923 15 1 -0.000266851 0.000178923 -0.000051947 16 6 0.000080510 -0.000006878 -0.000126306 17 1 0.000035170 0.000019635 0.000033245 18 1 -0.000016873 0.000016132 -0.000033075 19 1 -0.000018308 0.000018128 0.000015737 20 8 -0.000062259 -0.000192263 -0.000495613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745864 RMS 0.000173728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600292 RMS 0.000145200 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 1.04D-05 DEPred=-1.05D-05 R=-9.93D-01 Trust test=-9.93D-01 RLast= 6.15D-02 DXMaxT set to 3.81D-01 ITU= -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00270 0.00361 0.00377 0.00701 Eigenvalues --- 0.00869 0.00995 0.04074 0.04280 0.05428 Eigenvalues --- 0.05487 0.05598 0.05613 0.05682 0.06146 Eigenvalues --- 0.06719 0.07057 0.07235 0.09964 0.13110 Eigenvalues --- 0.15499 0.15687 0.15969 0.15988 0.16000 Eigenvalues --- 0.16000 0.16009 0.16023 0.16030 0.16140 Eigenvalues --- 0.16261 0.16783 0.17855 0.22200 0.23170 Eigenvalues --- 0.27659 0.28873 0.30102 0.32795 0.33008 Eigenvalues --- 0.33091 0.33768 0.33832 0.33977 0.34047 Eigenvalues --- 0.34100 0.34152 0.34183 0.34202 0.34473 Eigenvalues --- 0.35078 0.35944 0.47023 0.52883 Eigenvalue 1 is 5.06D-05 Eigenvector: D34 D32 D36 D33 D31 1 0.43016 0.42423 0.41652 0.28467 0.27874 D35 D40 D41 D42 D30 1 0.27104 0.22760 0.21797 0.21382 -0.13422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.36659765D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.30614 -4.27297 2.78316 -4.27878 3.46245 Iteration 1 RMS(Cart)= 0.06623727 RMS(Int)= 0.00248469 Iteration 2 RMS(Cart)= 0.00336984 RMS(Int)= 0.00012949 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00012944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06018 0.00004 0.00036 -0.00027 0.00010 2.06028 R2 2.05920 0.00001 0.00006 0.00011 0.00016 2.05937 R3 2.05927 0.00002 0.00007 -0.00003 0.00004 2.05931 R4 2.87192 0.00005 0.00098 -0.00062 0.00036 2.87227 R5 2.92341 -0.00026 -0.00410 0.00041 -0.00369 2.91973 R6 2.88593 0.00004 0.00052 0.00034 0.00085 2.88679 R7 2.69404 -0.00047 -0.00062 -0.00057 -0.00119 2.69285 R8 2.07347 0.00011 0.00213 0.00022 0.00235 2.07582 R9 2.06506 -0.00020 0.00016 -0.00022 -0.00006 2.06500 R10 2.81120 0.00010 0.00007 0.00025 0.00032 2.81152 R11 2.04594 0.00005 0.00091 -0.00015 0.00075 2.04670 R12 2.80621 -0.00017 -0.00066 0.00003 -0.00063 2.80558 R13 1.81408 0.00028 0.00078 -0.00026 0.00052 1.81460 R14 2.07615 0.00020 0.00047 0.00031 0.00079 2.07694 R15 2.05877 0.00001 0.00062 -0.00011 0.00051 2.05929 R16 2.06691 -0.00011 -0.00100 -0.00019 -0.00118 2.06573 R17 2.06125 0.00005 -0.00011 -0.00013 -0.00025 2.06100 R18 2.06176 0.00004 0.00013 0.00002 0.00015 2.06192 R19 2.05884 0.00003 0.00020 -0.00014 0.00005 2.05890 A1 1.89818 0.00000 0.00030 0.00000 0.00030 1.89848 A2 1.89528 -0.00001 -0.00026 0.00024 -0.00003 1.89525 A3 1.93073 0.00002 0.00068 -0.00066 0.00002 1.93075 A4 1.89083 0.00001 -0.00014 0.00012 -0.00002 1.89081 A5 1.92572 -0.00003 0.00019 -0.00003 0.00015 1.92587 A6 1.92227 0.00001 -0.00078 0.00037 -0.00042 1.92185 A7 1.91756 0.00014 0.00000 -0.00031 -0.00030 1.91726 A8 1.92848 -0.00006 -0.00199 0.00035 -0.00163 1.92685 A9 1.84418 0.00006 0.00202 -0.00177 0.00026 1.84444 A10 1.94409 -0.00006 0.00125 0.00097 0.00221 1.94630 A11 1.91143 -0.00023 -0.00093 -0.00010 -0.00103 1.91040 A12 1.91546 0.00016 -0.00034 0.00072 0.00038 1.91584 A13 1.87764 0.00008 0.00179 -0.00091 0.00088 1.87852 A14 1.87562 0.00011 0.00243 -0.00022 0.00221 1.87783 A15 2.00088 -0.00060 -0.00021 0.00060 0.00039 2.00126 A16 1.86704 -0.00005 -0.00351 0.00003 -0.00347 1.86356 A17 1.92645 0.00028 -0.00093 0.00066 -0.00026 1.92619 A18 1.91093 0.00020 0.00022 -0.00021 0.00002 1.91094 A19 2.07628 -0.00032 -0.00420 -0.00045 -0.00390 2.07238 A20 2.12145 0.00030 0.00009 0.00064 0.00145 2.12290 A21 2.07219 0.00002 -0.00579 -0.00035 -0.00543 2.06677 A22 1.94426 0.00025 0.00138 0.00044 0.00183 1.94609 A23 1.95690 0.00010 -0.00177 0.00031 -0.00146 1.95544 A24 1.94425 -0.00048 0.00001 -0.00085 -0.00084 1.94341 A25 1.86988 -0.00013 -0.00259 -0.00027 -0.00286 1.86702 A26 1.85029 0.00014 0.00294 0.00029 0.00323 1.85352 A27 1.89339 0.00012 0.00015 0.00010 0.00025 1.89363 A28 1.93884 -0.00003 0.00120 0.00020 0.00140 1.94025 A29 1.93818 0.00002 0.00025 0.00006 0.00031 1.93849 A30 1.91524 0.00002 -0.00100 0.00004 -0.00096 1.91427 A31 1.88813 0.00001 0.00099 -0.00023 0.00077 1.88890 A32 1.88592 -0.00001 -0.00151 -0.00019 -0.00171 1.88421 A33 1.89617 -0.00001 0.00002 0.00012 0.00014 1.89631 A34 1.87910 -0.00018 -0.00049 -0.00100 -0.00149 1.87762 D1 -1.07696 -0.00004 -0.00884 0.00188 -0.00695 -1.08391 D2 1.07505 -0.00006 -0.00861 0.00313 -0.00547 1.06957 D3 -3.13734 0.00013 -0.00887 0.00315 -0.00572 3.14012 D4 1.02425 -0.00005 -0.00789 0.00143 -0.00647 1.01778 D5 -3.10693 -0.00007 -0.00766 0.00268 -0.00499 -3.11191 D6 -1.03613 0.00012 -0.00793 0.00269 -0.00524 -1.04137 D7 3.11088 -0.00005 -0.00844 0.00178 -0.00666 3.10421 D8 -1.02030 -0.00007 -0.00821 0.00303 -0.00518 -1.02548 D9 1.05049 0.00012 -0.00848 0.00305 -0.00543 1.04506 D10 1.10813 -0.00003 -0.00306 -0.00734 -0.01040 1.09773 D11 -0.89691 -0.00007 -0.00108 -0.00682 -0.00790 -0.90481 D12 -3.02524 -0.00002 -0.00303 -0.00678 -0.00981 -3.03505 D13 -1.03469 -0.00001 -0.00139 -0.00824 -0.00962 -1.04431 D14 -3.03973 -0.00005 0.00059 -0.00771 -0.00712 -3.04685 D15 1.11512 0.00000 -0.00136 -0.00767 -0.00903 1.10610 D16 3.12637 -0.00001 -0.00115 -0.00971 -0.01085 3.11552 D17 1.12134 -0.00005 0.00083 -0.00918 -0.00835 1.11298 D18 -1.00700 0.00001 -0.00112 -0.00914 -0.01026 -1.01726 D19 3.08506 0.00001 -0.00674 -0.00290 -0.00965 3.07542 D20 -1.09591 0.00001 -0.00450 -0.00302 -0.00752 -1.10343 D21 1.00075 0.00002 -0.00497 -0.00281 -0.00778 0.99296 D22 -1.06158 0.00010 -0.00727 -0.00238 -0.00965 -1.07123 D23 1.04063 0.00011 -0.00503 -0.00250 -0.00752 1.03310 D24 3.13729 0.00011 -0.00550 -0.00229 -0.00779 3.12950 D25 1.05820 -0.00013 -0.00785 -0.00138 -0.00923 1.04897 D26 -3.12277 -0.00012 -0.00561 -0.00150 -0.00711 -3.12988 D27 -1.02612 -0.00011 -0.00608 -0.00129 -0.00737 -1.03349 D28 3.02406 -0.00004 -0.04376 0.00636 -0.03740 2.98666 D29 0.95958 -0.00012 -0.04442 0.00776 -0.03666 0.92292 D30 -1.17968 0.00001 -0.04514 0.00615 -0.03898 -1.21867 D31 -1.18938 -0.00008 0.10323 -0.01096 0.09230 -1.09708 D32 2.12870 -0.00008 0.14874 -0.00992 0.13881 2.26750 D33 0.93400 -0.00019 0.10473 -0.01122 0.09353 1.02753 D34 -2.03111 -0.00019 0.15024 -0.01019 0.14004 -1.89107 D35 2.98480 0.00004 0.10006 -0.01092 0.08915 3.07396 D36 0.01969 0.00004 0.14557 -0.00989 0.13567 0.15536 D37 1.26801 -0.00004 0.03111 -0.00504 0.02601 1.29401 D38 -2.91975 0.00005 0.02754 -0.00487 0.02261 -2.89714 D39 -0.79408 -0.00007 0.02648 -0.00513 0.02129 -0.77279 D40 -1.69750 0.00000 0.07616 -0.00400 0.07223 -1.62528 D41 0.39792 0.00008 0.07260 -0.00382 0.06883 0.46675 D42 2.52359 -0.00003 0.07154 -0.00409 0.06751 2.59110 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.236478 0.001800 NO RMS Displacement 0.066262 0.001200 NO Predicted change in Energy=-4.198026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.964787 -0.998108 -0.425267 2 1 0 -2.158721 -0.891043 -1.492778 3 1 0 -1.663442 -2.026039 -0.224895 4 1 0 -2.888821 -0.799805 0.117294 5 6 0 -0.879074 -0.032603 0.021103 6 6 0 0.442382 -0.353564 -0.712335 7 1 0 0.273675 -0.195769 -1.786249 8 1 0 0.644280 -1.419070 -0.578029 9 6 0 1.616017 0.436007 -0.251163 10 1 0 0.059945 0.234700 1.702183 11 1 0 1.601620 1.511729 -0.376256 12 6 0 2.899907 -0.216146 0.110085 13 1 0 3.444743 -0.554955 -0.782282 14 1 0 3.563285 0.458474 0.650756 15 1 0 2.735524 -1.106093 0.723207 16 6 0 -1.317691 1.410609 -0.220521 17 1 0 -0.576115 2.115950 0.156365 18 1 0 -1.462376 1.603639 -1.284638 19 1 0 -2.256414 1.600638 0.298849 20 8 0 -0.713482 -0.258538 1.418294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090254 0.000000 3 H 1.089771 1.772299 0.000000 4 H 1.089741 1.770226 1.767002 0.000000 5 C 1.519940 2.160151 2.156278 2.153355 0.000000 6 C 2.508447 2.768341 2.732996 3.461839 1.545054 7 H 2.739841 2.546779 3.088711 3.740283 2.149878 8 H 2.647220 2.995396 2.412197 3.653733 2.145194 9 C 3.861238 4.189430 4.100880 4.685783 2.553273 10 H 3.185184 4.049389 3.434332 3.503898 1.944026 11 H 4.361300 4.600011 4.816569 5.074529 2.949016 12 C 4.956139 5.349241 4.920577 5.818083 3.784482 13 H 5.439381 5.658319 5.344935 6.401815 4.428733 14 H 5.817133 6.257579 5.853055 6.595266 4.513555 15 H 4.839791 5.376846 4.593049 5.665175 3.835447 16 C 2.502512 2.761081 3.453999 2.732856 1.527621 17 H 3.458910 3.777078 4.299269 3.721796 2.174019 18 H 2.785681 2.598394 3.786561 3.126772 2.173128 19 H 2.713460 3.070495 3.711968 2.488981 2.154457 20 O 2.347647 3.311060 2.593560 2.591848 1.424995 6 7 8 9 10 6 C 0.000000 7 H 1.098477 0.000000 8 H 1.092751 1.758866 0.000000 9 C 1.487791 2.134834 2.119534 0.000000 10 H 2.514400 3.521383 2.876763 2.505482 0.000000 11 H 2.221733 2.582067 3.089788 1.083066 2.885735 12 C 2.595128 3.239382 2.647335 1.484647 3.286856 13 H 3.009921 3.345540 2.937858 2.146703 4.272350 14 H 3.501065 4.145909 3.681803 2.146116 3.664555 15 H 2.808128 3.631358 2.482835 2.140272 3.148784 16 C 2.540087 2.750346 3.461824 3.091510 2.641483 17 H 2.808998 3.136867 3.811176 2.791725 2.516590 18 H 2.790390 2.550168 3.751541 3.450789 3.621126 19 H 3.482082 3.738457 4.278034 4.081005 3.033258 20 O 2.425826 3.353732 2.678741 2.948906 0.960243 11 12 13 14 15 11 H 0.000000 12 C 2.215316 0.000000 13 H 2.798775 1.099071 0.000000 14 H 2.451984 1.089728 1.759173 0.000000 15 H 3.057376 1.093137 1.753067 1.771527 0.000000 16 C 2.925211 4.532523 5.182644 5.048724 4.863432 17 H 2.321917 4.186113 4.917529 4.486232 4.655086 18 H 3.197136 4.928122 5.384395 5.505854 5.384836 19 H 3.917665 5.470282 6.190204 5.941151 5.694376 20 O 3.422565 3.843149 4.713941 4.403857 3.618997 16 17 18 19 20 16 C 0.000000 17 H 1.090635 0.000000 18 H 1.091119 1.767600 0.000000 19 H 1.089521 1.763308 1.771422 0.000000 20 O 2.415954 2.692495 3.366658 2.662768 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.976940 -0.982826 -0.426831 2 1 0 -2.176516 -0.854014 -1.490894 3 1 0 -1.677589 -2.015408 -0.248605 4 1 0 -2.897323 -0.792649 0.124770 5 6 0 -0.885834 -0.029543 0.032471 6 6 0 0.430524 -0.339720 -0.714647 7 1 0 0.256293 -0.160135 -1.784248 8 1 0 0.629947 -1.408267 -0.602657 9 6 0 1.609101 0.437114 -0.244534 10 1 0 0.063374 0.201580 1.713192 11 1 0 1.597258 1.515145 -0.348171 12 6 0 2.893014 -0.225822 0.096439 13 1 0 3.431825 -0.548424 -0.805541 14 1 0 3.561441 0.435991 0.646636 15 1 0 2.729371 -1.127290 0.692697 16 6 0 -1.321430 1.419454 -0.177981 17 1 0 -0.575628 2.115007 0.208633 18 1 0 -1.471478 1.634003 -1.237223 19 1 0 -2.256655 1.601862 0.350354 20 8 0 -0.713116 -0.283668 1.423945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3270026 1.5225063 1.4815056 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 327.3455961345 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 = 327.3334706499 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.98D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 0.022932 0.004625 -0.000465 Ang= 2.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -311.661257454 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 6 -0.000075541 -0.000014343 -0.000101193 2 1 -0.000039422 -0.000028113 -0.000025329 3 1 0.000002711 0.000041774 -0.000004698 4 1 -0.000002652 -0.000008211 -0.000014970 5 6 -0.000145134 -0.000037178 0.000218239 6 6 0.000095957 -0.000191802 -0.000185713 7 1 -0.000085659 0.000036786 0.000008460 8 1 -0.000040565 0.000160382 0.000002337 9 6 0.000077862 -0.000150387 0.000392748 10 1 0.000193090 0.000047001 0.000048132 11 1 -0.000064634 0.000005226 -0.000113498 12 6 0.000044090 0.000131207 -0.000001499 13 1 0.000069103 -0.000037083 -0.000015541 14 1 0.000013781 -0.000034003 -0.000026975 15 1 -0.000156608 0.000099044 -0.000002922 16 6 0.000061416 -0.000004337 -0.000065092 17 1 -0.000016994 -0.000002355 0.000011417 18 1 -0.000014282 0.000010019 0.000004370 19 1 0.000002597 0.000016948 -0.000014186 20 8 0.000080881 -0.000040574 -0.000114086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392748 RMS 0.000095060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348721 RMS 0.000083232 Search for a local minimum. Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 DE= 4.00D-05 DEPred=-4.20D-05 R=-9.52D-01 Trust test=-9.52D-01 RLast= 3.24D-01 DXMaxT set to 1.90D-01 ITU= -1 -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00286 0.00359 0.00413 0.00705 Eigenvalues --- 0.00837 0.00885 0.03962 0.04132 0.05386 Eigenvalues --- 0.05473 0.05604 0.05612 0.05690 0.06302 Eigenvalues --- 0.06888 0.07114 0.07290 0.10025 0.12906 Eigenvalues --- 0.15216 0.15645 0.15956 0.15990 0.16000 Eigenvalues --- 0.16000 0.16020 0.16025 0.16084 0.16133 Eigenvalues --- 0.16633 0.17208 0.18037 0.22820 0.25284 Eigenvalues --- 0.25957 0.29009 0.30391 0.32711 0.32997 Eigenvalues --- 0.33210 0.33457 0.33856 0.33996 0.34067 Eigenvalues --- 0.34138 0.34152 0.34189 0.34217 0.34287 Eigenvalues --- 0.34846 0.36125 0.48900 0.53042 Eigenvalue 1 is 6.17D-06 Eigenvector: D34 D32 D36 D33 D31 1 -0.43383 -0.42940 -0.41875 -0.29320 -0.28878 D35 D40 D41 D42 D30 1 -0.27812 -0.22127 -0.21034 -0.20727 0.11603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.32650040D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03616 2.28732 -4.04015 2.17730 -1.46063 Iteration 1 RMS(Cart)= 0.00195547 RMS(Int)= 0.00013804 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00013802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06028 0.00003 0.00023 -0.00018 0.00005 2.06033 R2 2.05937 -0.00004 0.00023 -0.00030 -0.00007 2.05930 R3 2.05931 -0.00001 0.00022 -0.00023 -0.00001 2.05930 R4 2.87227 0.00013 -0.00008 0.00044 0.00037 2.87264 R5 2.91973 -0.00007 -0.00007 0.00028 0.00021 2.91993 R6 2.88679 0.00002 -0.00024 0.00026 0.00002 2.88680 R7 2.69285 -0.00003 0.00016 0.00003 0.00019 2.69304 R8 2.07582 0.00001 0.00017 -0.00015 0.00001 2.07584 R9 2.06500 -0.00016 0.00041 -0.00048 -0.00007 2.06493 R10 2.81152 0.00007 -0.00031 0.00011 -0.00020 2.81132 R11 2.04670 0.00002 0.00025 -0.00018 0.00007 2.04677 R12 2.80558 -0.00011 0.00017 -0.00020 -0.00003 2.80555 R13 1.81460 0.00019 0.00039 -0.00033 0.00005 1.81465 R14 2.07694 0.00006 0.00010 -0.00020 -0.00010 2.07684 R15 2.05929 -0.00003 0.00025 -0.00029 -0.00003 2.05925 R16 2.06573 -0.00006 0.00043 -0.00033 0.00011 2.06584 R17 2.06100 -0.00001 0.00035 -0.00033 0.00002 2.06102 R18 2.06192 0.00000 0.00018 -0.00022 -0.00004 2.06188 R19 2.05890 -0.00001 0.00026 -0.00026 0.00000 2.05889 A1 1.89848 -0.00002 0.00018 -0.00022 -0.00005 1.89843 A2 1.89525 -0.00003 0.00016 -0.00021 -0.00006 1.89519 A3 1.93075 0.00007 0.00005 0.00035 0.00040 1.93115 A4 1.89081 0.00000 0.00003 -0.00012 -0.00009 1.89072 A5 1.92587 -0.00004 -0.00006 -0.00019 -0.00025 1.92562 A6 1.92185 0.00001 -0.00034 0.00037 0.00003 1.92188 A7 1.91726 0.00009 -0.00015 0.00012 -0.00002 1.91724 A8 1.92685 -0.00008 0.00033 -0.00041 -0.00007 1.92678 A9 1.84444 0.00010 -0.00012 0.00076 0.00065 1.84508 A10 1.94630 0.00000 -0.00073 0.00025 -0.00048 1.94583 A11 1.91040 -0.00018 0.00109 -0.00100 0.00008 1.91048 A12 1.91584 0.00008 -0.00040 0.00029 -0.00010 1.91574 A13 1.87852 0.00008 -0.00066 0.00056 -0.00011 1.87841 A14 1.87783 0.00004 0.00040 -0.00043 -0.00003 1.87780 A15 2.00126 -0.00035 0.00002 0.00002 0.00006 2.00132 A16 1.86356 -0.00002 0.00011 -0.00006 0.00007 1.86364 A17 1.92619 0.00014 -0.00053 0.00034 -0.00017 1.92602 A18 1.91094 0.00012 0.00059 -0.00044 0.00019 1.91113 A19 2.07238 -0.00018 -0.00041 -0.00037 0.00001 2.07239 A20 2.12290 0.00013 -0.00085 0.00011 0.00001 2.12291 A21 2.06677 0.00005 -0.00105 0.00022 -0.00010 2.06666 A22 1.94609 0.00012 -0.00027 0.00021 -0.00006 1.94603 A23 1.95544 0.00007 -0.00068 0.00060 -0.00008 1.95536 A24 1.94341 -0.00028 0.00130 -0.00099 0.00031 1.94371 A25 1.86702 -0.00005 0.00020 0.00003 0.00024 1.86726 A26 1.85352 0.00007 -0.00039 0.00013 -0.00026 1.85326 A27 1.89363 0.00006 -0.00020 0.00003 -0.00017 1.89347 A28 1.94025 0.00000 -0.00040 0.00026 -0.00015 1.94010 A29 1.93849 0.00002 -0.00014 0.00021 0.00007 1.93856 A30 1.91427 0.00002 -0.00017 0.00016 -0.00001 1.91426 A31 1.88890 0.00000 0.00009 -0.00009 0.00000 1.88890 A32 1.88421 -0.00002 0.00037 -0.00033 0.00004 1.88426 A33 1.89631 -0.00002 0.00030 -0.00025 0.00005 1.89636 A34 1.87762 0.00001 -0.00054 0.00148 0.00094 1.87856 D1 -1.08391 -0.00004 0.00031 0.00003 0.00034 -1.08357 D2 1.06957 -0.00003 -0.00049 0.00016 -0.00032 1.06925 D3 3.14012 0.00008 -0.00083 0.00072 -0.00011 3.14001 D4 1.01778 -0.00004 0.00052 -0.00014 0.00038 1.01816 D5 -3.11191 -0.00003 -0.00028 -0.00002 -0.00029 -3.11220 D6 -1.04137 0.00008 -0.00062 0.00055 -0.00007 -1.04144 D7 3.10421 -0.00005 0.00030 -0.00017 0.00013 3.10435 D8 -1.02548 -0.00004 -0.00049 -0.00005 -0.00053 -1.02602 D9 1.04506 0.00007 -0.00084 0.00052 -0.00032 1.04474 D10 1.09773 -0.00003 0.00165 -0.00130 0.00035 1.09808 D11 -0.90481 -0.00007 0.00165 -0.00130 0.00034 -0.90447 D12 -3.03505 -0.00002 0.00052 -0.00043 0.00008 -3.03497 D13 -1.04431 0.00001 0.00180 -0.00103 0.00078 -1.04353 D14 -3.04685 -0.00003 0.00179 -0.00103 0.00076 -3.04608 D15 1.10610 0.00002 0.00066 -0.00016 0.00051 1.10661 D16 3.11552 0.00003 0.00205 -0.00089 0.00117 3.11668 D17 1.11298 -0.00001 0.00205 -0.00088 0.00115 1.11414 D18 -1.01726 0.00004 0.00091 -0.00001 0.00090 -1.01636 D19 3.07542 0.00001 0.00280 -0.00233 0.00046 3.07588 D20 -1.10343 0.00002 0.00254 -0.00213 0.00041 -1.10302 D21 0.99296 0.00002 0.00271 -0.00220 0.00051 0.99347 D22 -1.07123 0.00007 0.00235 -0.00229 0.00006 -1.07117 D23 1.03310 0.00008 0.00210 -0.00209 0.00001 1.03311 D24 3.12950 0.00008 0.00226 -0.00215 0.00011 3.12961 D25 1.04897 -0.00011 0.00296 -0.00319 -0.00022 1.04875 D26 -3.12988 -0.00010 0.00271 -0.00299 -0.00027 -3.13016 D27 -1.03349 -0.00010 0.00288 -0.00305 -0.00017 -1.03366 D28 2.98666 -0.00001 0.00195 0.00095 0.00289 2.98956 D29 0.92292 -0.00008 0.00163 0.00089 0.00252 0.92544 D30 -1.21867 -0.00002 0.00209 0.00104 0.00313 -1.21554 D31 -1.09708 -0.00008 0.00565 -0.00289 0.00281 -1.09428 D32 2.26750 -0.00009 0.00605 -0.00272 0.00327 2.27077 D33 1.02753 -0.00011 0.00438 -0.00188 0.00257 1.03010 D34 -1.89107 -0.00012 0.00478 -0.00172 0.00303 -1.88804 D35 3.07396 0.00002 0.00465 -0.00202 0.00267 3.07663 D36 0.15536 0.00001 0.00505 -0.00185 0.00313 0.15849 D37 1.29401 -0.00006 -0.00244 -0.00177 -0.00432 1.28970 D38 -2.89714 0.00002 -0.00282 -0.00117 -0.00410 -2.90124 D39 -0.77279 -0.00005 -0.00263 -0.00142 -0.00415 -0.77694 D40 -1.62528 -0.00004 -0.00245 -0.00153 -0.00387 -1.62915 D41 0.46675 0.00004 -0.00282 -0.00093 -0.00365 0.46310 D42 2.59110 -0.00003 -0.00264 -0.00117 -0.00371 2.58740 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.009022 0.001800 NO RMS Displacement 0.001955 0.001200 NO Predicted change in Energy=-2.285911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.965008 -0.998303 -0.425894 2 1 0 -2.158315 -0.891511 -1.493574 3 1 0 -1.663734 -2.026143 -0.225145 4 1 0 -2.889443 -0.800079 0.115998 5 6 0 -0.879442 -0.032798 0.021489 6 6 0 0.442568 -0.353621 -0.711237 7 1 0 0.274537 -0.195164 -1.785168 8 1 0 0.644141 -1.419202 -0.577354 9 6 0 1.615912 0.435634 -0.249124 10 1 0 0.057137 0.237149 1.704364 11 1 0 1.600587 1.511695 -0.371482 12 6 0 2.900790 -0.216367 0.108801 13 1 0 3.442823 -0.555958 -0.784909 14 1 0 3.565720 0.458608 0.647080 15 1 0 2.738458 -1.105970 0.723072 16 6 0 -1.317603 1.410425 -0.220953 17 1 0 -0.576017 2.115634 0.156191 18 1 0 -1.461540 1.603174 -1.285203 19 1 0 -2.256588 1.600849 0.297793 20 8 0 -0.714526 -0.258039 1.418977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090280 0.000000 3 H 1.089735 1.772262 0.000000 4 H 1.089734 1.770206 1.766911 0.000000 5 C 1.520133 2.160629 2.156239 2.153545 0.000000 6 C 2.508677 2.768749 2.733153 3.462072 1.545163 7 H 2.740113 2.547292 3.089183 3.740471 2.149893 8 H 2.647216 2.995276 2.412201 3.653801 2.145236 9 C 3.861400 4.189840 4.100853 4.685992 2.553322 10 H 3.186442 4.050790 3.436116 3.504437 1.944767 11 H 4.360794 4.600417 4.815964 5.073688 2.947954 12 C 4.957147 5.349576 4.921553 5.819585 3.785694 13 H 5.437756 5.655753 5.343379 6.400688 4.427860 14 H 5.819177 6.258578 5.855079 6.598141 4.515785 15 H 4.842964 5.379395 4.596207 5.668807 3.838375 16 C 2.502619 2.761388 3.453958 2.733229 1.527630 17 H 3.459006 3.777341 4.299170 3.722222 2.173929 18 H 2.785601 2.598531 3.786364 3.126963 2.173174 19 H 2.713731 3.070913 3.712144 2.489580 2.154455 20 O 2.348456 3.311912 2.594287 2.592648 1.425097 6 7 8 9 10 6 C 0.000000 7 H 1.098485 0.000000 8 H 1.092712 1.758889 0.000000 9 C 1.487685 2.134625 2.119550 0.000000 10 H 2.516485 3.522923 2.879984 2.507048 0.000000 11 H 2.221676 2.582690 3.089876 1.083104 2.883720 12 C 2.595025 3.238020 2.647656 1.484631 3.292090 13 H 3.007972 3.341964 2.936135 2.146607 4.276489 14 H 3.501260 4.144289 3.682531 2.146034 3.671110 15 H 2.809694 3.632043 2.485032 2.140518 3.155374 16 C 2.539771 2.749472 3.461538 3.091362 2.640707 17 H 2.808410 3.135618 3.810766 2.791278 2.515239 18 H 2.790002 2.549107 3.750960 3.450698 3.620762 19 H 3.481887 3.737778 4.277946 4.080821 3.031739 20 O 2.426070 3.353914 2.679480 2.948675 0.960271 11 12 13 14 15 11 H 0.000000 12 C 2.215265 0.000000 13 H 2.799989 1.099017 0.000000 14 H 2.451164 1.089710 1.759272 0.000000 15 H 3.056954 1.093194 1.752897 1.771452 0.000000 16 C 2.923824 4.533214 5.181347 5.050374 4.865702 17 H 2.319652 4.186724 4.916720 4.487838 4.656805 18 H 3.196855 4.927870 5.381906 5.506096 5.386336 19 H 3.915824 5.471429 6.189292 5.943567 5.697211 20 O 3.420153 3.845621 4.714808 4.407938 3.623033 16 17 18 19 20 16 C 0.000000 17 H 1.090645 0.000000 18 H 1.091100 1.767592 0.000000 19 H 1.089519 1.763341 1.771436 0.000000 20 O 2.415955 2.692236 3.366709 2.662794 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.977000 -0.984071 -0.425446 2 1 0 -2.175844 -0.858140 -1.490018 3 1 0 -1.677700 -2.016118 -0.244285 4 1 0 -2.897851 -0.792643 0.124926 5 6 0 -0.886117 -0.029646 0.032649 6 6 0 0.430889 -0.341479 -0.712861 7 1 0 0.257440 -0.163857 -1.782924 8 1 0 0.630009 -1.409809 -0.598658 9 6 0 1.609103 0.436212 -0.243591 10 1 0 0.060487 0.208240 1.714752 11 1 0 1.596321 1.514280 -0.347119 12 6 0 2.893973 -0.225637 0.095812 13 1 0 3.430075 -0.551175 -0.806661 14 1 0 3.563861 0.437936 0.642062 15 1 0 2.732358 -1.125330 0.695399 16 6 0 -1.321288 1.418840 -0.182212 17 1 0 -0.575540 2.115227 0.203032 18 1 0 -1.470488 1.630512 -1.242134 19 1 0 -2.256839 1.602915 0.344963 20 8 0 -0.714206 -0.279669 1.425071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3270242 1.5218946 1.4810730 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 327.3227446836 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 = 327.3106209360 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.97D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001246 0.000087 0.000000 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -311.661256177 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 6 0.000003178 0.000008140 0.000038182 2 1 0.000007901 0.000003933 0.000002945 3 1 -0.000002205 0.000005560 -0.000005723 4 1 -0.000005616 0.000002031 -0.000009464 5 6 -0.000034782 0.000077724 0.000158482 6 6 0.000000602 -0.000210172 -0.000141311 7 1 -0.000089685 0.000012846 -0.000005507 8 1 -0.000010066 0.000137586 -0.000000834 9 6 0.000116294 -0.000102539 0.000406177 10 1 0.000172411 0.000024626 -0.000074385 11 1 -0.000065354 -0.000020511 -0.000115771 12 6 0.000048197 0.000114440 0.000033940 13 1 0.000090127 -0.000034476 -0.000039920 14 1 0.000019153 -0.000037253 -0.000032569 15 1 -0.000186525 0.000117356 -0.000013697 16 6 0.000039508 -0.000008217 -0.000024987 17 1 -0.000035095 0.000007376 0.000007788 18 1 -0.000016210 0.000007631 -0.000002202 19 1 -0.000001918 0.000026872 -0.000015067 20 8 -0.000049915 -0.000132951 -0.000166077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406177 RMS 0.000091309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336635 RMS 0.000085683 Search for a local minimum. Step number 13 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 13 DE= 1.28D-06 DEPred=-2.29D-06 R=-5.59D-01 Trust test=-5.59D-01 RLast= 1.34D-02 DXMaxT set to 9.52D-02 ITU= -1 -1 -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00218 0.00283 0.00343 0.00409 Eigenvalues --- 0.00654 0.00939 0.03132 0.04118 0.05392 Eigenvalues --- 0.05479 0.05602 0.05613 0.05702 0.06864 Eigenvalues --- 0.06979 0.07221 0.08123 0.10920 0.12117 Eigenvalues --- 0.14136 0.15646 0.15964 0.15993 0.16000 Eigenvalues --- 0.16004 0.16019 0.16037 0.16096 0.16450 Eigenvalues --- 0.16769 0.17667 0.18454 0.22974 0.25192 Eigenvalues --- 0.27881 0.29279 0.32270 0.32976 0.33044 Eigenvalues --- 0.33551 0.33646 0.33791 0.34041 0.34056 Eigenvalues --- 0.34138 0.34178 0.34207 0.34535 0.34738 Eigenvalues --- 0.36207 0.38069 0.50872 1.72143 Eigenvalue 1 is 4.60D-07 Eigenvector: D34 D32 D36 D33 D31 1 -0.44338 -0.44082 -0.43044 -0.29989 -0.29733 D35 D40 D41 D42 D30 1 -0.28695 -0.19946 -0.19021 -0.18595 0.10244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.18265600D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.15875 2.11201 1.20843 0.00000 0.83831 Iteration 1 RMS(Cart)= 0.12603940 RMS(Int)= 0.11299180 Iteration 2 RMS(Cart)= 0.12269940 RMS(Int)= 0.05927251 Iteration 3 RMS(Cart)= 0.10891538 RMS(Int)= 0.01176854 Iteration 4 RMS(Cart)= 0.02562871 RMS(Int)= 0.00109583 Iteration 5 RMS(Cart)= 0.00044984 RMS(Int)= 0.00105898 Iteration 6 RMS(Cart)= 0.00000040 RMS(Int)= 0.00105898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06033 0.00000 0.00032 -0.00095 -0.00063 2.05970 R2 2.05930 -0.00001 0.00092 -0.00202 -0.00110 2.05820 R3 2.05930 0.00000 0.00090 -0.00124 -0.00034 2.05896 R4 2.87264 -0.00002 -0.00116 -0.00380 -0.00496 2.86768 R5 2.91993 -0.00010 0.01067 0.00432 0.01499 2.93493 R6 2.88680 0.00004 0.00021 -0.00677 -0.00655 2.88025 R7 2.69304 -0.00020 -0.00696 0.01623 0.00927 2.70231 R8 2.07584 0.00002 -0.00582 -0.00681 -0.01263 2.06321 R9 2.06493 -0.00014 0.00112 -0.00195 -0.00084 2.06409 R10 2.81132 0.00011 0.00002 0.00050 0.00053 2.81184 R11 2.04677 -0.00001 -0.00150 -0.00250 -0.00400 2.04277 R12 2.80555 -0.00011 0.00140 0.00063 0.00203 2.80757 R13 1.81465 0.00013 0.00010 -0.00146 -0.00136 1.81329 R14 2.07684 0.00009 -0.00026 -0.00328 -0.00354 2.07330 R15 2.05925 -0.00003 -0.00067 -0.00216 -0.00283 2.05643 R16 2.06584 -0.00008 0.00410 0.00058 0.00467 2.07051 R17 2.06102 -0.00002 0.00179 -0.00136 0.00043 2.06146 R18 2.06188 0.00001 0.00025 -0.00073 -0.00048 2.06140 R19 2.05889 0.00000 0.00107 -0.00148 -0.00041 2.05848 A1 1.89843 0.00000 -0.00011 -0.00082 -0.00093 1.89750 A2 1.89519 0.00000 0.00043 -0.00047 -0.00004 1.89516 A3 1.93115 -0.00002 -0.00253 0.00112 -0.00141 1.92974 A4 1.89072 0.00000 0.00044 0.00050 0.00095 1.89166 A5 1.92562 0.00000 0.00081 -0.00049 0.00032 1.92594 A6 1.92188 0.00001 0.00100 0.00013 0.00113 1.92302 A7 1.91724 0.00009 -0.00049 0.00561 0.00514 1.92238 A8 1.92678 -0.00008 0.00369 0.00542 0.00915 1.93593 A9 1.84508 0.00003 0.00062 -0.00309 -0.00246 1.84262 A10 1.94583 0.00003 -0.00835 0.00095 -0.00745 1.93838 A11 1.91048 -0.00018 0.00283 -0.00532 -0.00251 1.90797 A12 1.91574 0.00010 0.00222 -0.00389 -0.00169 1.91405 A13 1.87841 0.00008 -0.00269 0.00281 0.00014 1.87855 A14 1.87780 0.00006 -0.00613 -0.00599 -0.01219 1.86561 A15 2.00132 -0.00034 -0.00737 -0.00266 -0.01008 1.99123 A16 1.86364 -0.00003 0.01034 0.00992 0.02028 1.88391 A17 1.92602 0.00015 0.00520 -0.00103 0.00418 1.93020 A18 1.91113 0.00009 0.00156 -0.00213 -0.00070 1.91043 A19 2.07239 -0.00016 0.00660 0.01001 0.01069 2.08308 A20 2.12291 0.00010 -0.00206 -0.00629 -0.01427 2.10863 A21 2.06666 0.00007 0.01638 0.01435 0.02481 2.09147 A22 1.94603 0.00013 -0.00108 -0.00636 -0.00748 1.93855 A23 1.95536 0.00009 0.00411 0.00476 0.00887 1.96423 A24 1.94371 -0.00032 -0.00149 -0.00204 -0.00358 1.94013 A25 1.86726 -0.00006 0.00654 0.00766 0.01420 1.88145 A26 1.85326 0.00009 -0.00838 -0.00449 -0.01296 1.84031 A27 1.89347 0.00008 -0.00006 0.00047 0.00041 1.89387 A28 1.94010 0.00003 -0.00432 -0.00150 -0.00582 1.93428 A29 1.93856 0.00001 -0.00111 -0.00093 -0.00205 1.93651 A30 1.91426 0.00003 0.00171 0.00357 0.00528 1.91955 A31 1.88890 -0.00001 -0.00037 -0.00257 -0.00296 1.88594 A32 1.88426 -0.00003 0.00398 0.00396 0.00794 1.89220 A33 1.89636 -0.00003 0.00030 -0.00250 -0.00220 1.89416 A34 1.87856 -0.00018 -0.00083 -0.00367 -0.00450 1.87405 D1 -1.08357 -0.00006 0.01830 0.00539 0.02366 -1.05991 D2 1.06925 -0.00002 0.00991 0.01409 0.02402 1.09327 D3 3.14001 0.00008 0.01486 0.01052 0.02538 -3.11780 D4 1.01816 -0.00007 0.01704 0.00477 0.02179 1.03995 D5 -3.11220 -0.00002 0.00865 0.01347 0.02215 -3.09005 D6 -1.04144 0.00008 0.01360 0.00991 0.02351 -1.01793 D7 3.10435 -0.00006 0.01873 0.00517 0.02389 3.12823 D8 -1.02602 -0.00001 0.01035 0.01387 0.02424 -1.00177 D9 1.04474 0.00009 0.01530 0.01031 0.02560 1.07034 D10 1.09808 -0.00001 0.03205 0.02227 0.05430 1.15238 D11 -0.90447 -0.00005 0.02442 0.01234 0.03679 -0.86768 D12 -3.03497 0.00002 0.03176 0.02126 0.05298 -2.98199 D13 -1.04353 0.00001 0.03336 0.01079 0.04416 -0.99938 D14 -3.04608 -0.00003 0.02573 0.00086 0.02665 -3.01943 D15 1.10661 0.00003 0.03307 0.00978 0.04284 1.14944 D16 3.11668 -0.00002 0.03413 0.01869 0.05281 -3.11370 D17 1.11414 -0.00006 0.02651 0.00876 0.03530 1.14943 D18 -1.01636 0.00000 0.03384 0.01768 0.05149 -0.96488 D19 3.07588 -0.00002 0.03040 0.01122 0.04162 3.11750 D20 -1.10302 -0.00001 0.02628 0.00632 0.03262 -1.07041 D21 0.99347 -0.00002 0.02707 0.00493 0.03201 1.02548 D22 -1.07117 0.00006 0.02662 0.02285 0.04945 -1.02173 D23 1.03311 0.00008 0.02250 0.01795 0.04044 1.07355 D24 3.12961 0.00007 0.02328 0.01657 0.03984 -3.11374 D25 1.04875 -0.00007 0.02617 0.01411 0.04028 1.08902 D26 -3.13016 -0.00006 0.02205 0.00921 0.03127 -3.09889 D27 -1.03366 -0.00007 0.02284 0.00782 0.03067 -1.00300 D28 2.98956 -0.00004 0.06293 0.06514 0.12807 3.11763 D29 0.92544 -0.00007 0.06172 0.06295 0.12465 1.05009 D30 -1.21554 -0.00006 0.06883 0.06778 0.13661 -1.07893 D31 -1.09428 -0.00008 -0.26098 -0.25543 -0.51674 -1.61102 D32 2.27077 -0.00009 -0.39145 -0.35105 -0.74216 1.52861 D33 1.03010 -0.00010 -0.26583 -0.25444 -0.52060 0.50949 D34 -1.88804 -0.00011 -0.39630 -0.35006 -0.74602 -2.63406 D35 3.07663 0.00001 -0.24914 -0.24423 -0.49370 2.58292 D36 0.15849 0.00000 -0.37961 -0.33985 -0.71912 -0.56064 D37 1.28970 -0.00006 -0.07399 -0.03760 -0.11123 1.17847 D38 -2.90124 0.00002 -0.06353 -0.02894 -0.09213 -2.99337 D39 -0.77694 -0.00005 -0.06176 -0.02641 -0.08788 -0.86482 D40 -1.62915 -0.00004 -0.20326 -0.13239 -0.33595 -1.96509 D41 0.46310 0.00004 -0.19279 -0.12373 -0.31685 0.14625 D42 2.58740 -0.00003 -0.19102 -0.12121 -0.31260 2.27480 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 1.266201 0.001800 NO RMS Displacement 0.361018 0.001200 NO Predicted change in Energy=-1.404762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891457 -1.031265 -0.423447 2 1 0 -2.231651 -0.841587 -1.441423 3 1 0 -1.548379 -2.062772 -0.356051 4 1 0 -2.735436 -0.904874 0.253942 5 6 0 -0.772212 -0.077379 -0.048982 6 6 0 0.437780 -0.271681 -1.003064 7 1 0 0.124343 0.038001 -2.002007 8 1 0 0.648972 -1.342900 -1.033697 9 6 0 1.662954 0.463425 -0.587608 10 1 0 0.335133 0.137177 1.536244 11 1 0 1.840672 1.457602 -0.973049 12 6 0 2.638543 -0.151407 0.349153 13 1 0 3.145986 -1.006342 -0.114864 14 1 0 3.402366 0.551197 0.676466 15 1 0 2.135726 -0.556027 1.234559 16 6 0 -1.258707 1.366925 -0.068502 17 1 0 -0.459635 2.049325 0.224453 18 1 0 -1.597318 1.651068 -1.065774 19 1 0 -2.088239 1.489725 0.626750 20 8 0 -0.388983 -0.438198 1.280623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089947 0.000000 3 H 1.089151 1.770927 0.000000 4 H 1.089556 1.769765 1.766896 0.000000 5 C 1.517509 2.157051 2.153720 2.151920 0.000000 6 C 2.517592 2.764563 2.751628 3.471354 1.553095 7 H 2.774641 2.576555 3.149669 3.762533 2.152076 8 H 2.631217 2.952210 2.409517 3.647479 2.142656 9 C 3.859390 4.195236 4.092426 4.682551 2.551984 10 H 3.188000 4.051278 3.459504 3.486913 1.945555 11 H 4.519437 4.699942 4.925381 5.294107 3.168159 12 C 4.678885 5.234625 4.656280 5.427378 3.434711 13 H 5.046947 5.541288 4.817808 5.893847 4.027355 14 H 5.633699 6.177981 5.692873 6.322285 4.283513 15 H 4.380987 5.129952 4.286368 4.981117 3.214450 16 C 2.505529 2.776519 3.453898 2.728694 1.524163 17 H 3.458312 3.777903 4.293214 3.729267 2.166873 18 H 2.773808 2.599388 3.781363 3.093510 2.168455 19 H 2.738071 3.119763 3.725263 2.508378 2.155076 20 O 2.347980 3.311748 2.581112 2.603402 1.430001 6 7 8 9 10 6 C 0.000000 7 H 1.091803 0.000000 8 H 1.092268 1.766281 0.000000 9 C 1.487964 2.132800 2.118954 0.000000 10 H 2.574060 3.545911 2.982234 2.525924 0.000000 11 H 2.226977 2.453530 3.044115 1.080988 3.210408 12 C 2.585791 3.447468 2.700059 1.485703 2.607329 13 H 2.943298 3.712450 2.681902 2.140814 3.454661 14 H 3.505242 4.264156 3.754123 2.152009 3.212250 15 H 2.823266 3.856669 2.823932 2.140815 1.952865 16 C 2.537027 2.723473 3.451666 3.101917 2.574455 17 H 2.774747 3.056727 3.784064 2.771264 2.451277 18 H 2.800450 2.538234 3.743086 3.502644 3.577252 19 H 3.484195 3.730064 4.274713 4.074236 2.920496 20 O 2.434438 3.356475 2.692937 2.917817 0.959553 11 12 13 14 15 11 H 0.000000 12 C 2.230185 0.000000 13 H 2.917421 1.097143 0.000000 14 H 2.445682 1.088215 1.765747 0.000000 15 H 3.002547 1.095667 1.744806 1.772509 0.000000 16 C 3.229950 4.203372 5.003585 4.790198 4.113137 17 H 2.659992 3.802299 4.738432 4.166984 3.813669 18 H 3.444678 4.815959 5.519510 5.407584 4.909015 19 H 4.242255 5.011272 5.846148 5.570462 4.732485 20 O 3.693840 3.180535 3.842678 3.964623 2.527877 16 17 18 19 20 16 C 0.000000 17 H 1.090875 0.000000 18 H 1.090847 1.765678 0.000000 19 H 1.089301 1.768430 1.769653 0.000000 20 O 2.415581 2.703379 3.366109 2.651775 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.997454 -0.773746 -0.582648 2 1 0 -2.368970 -0.247694 -1.461982 3 1 0 -1.699409 -1.779177 -0.876806 4 1 0 -2.807090 -0.853540 0.142097 5 6 0 -0.821783 -0.031527 0.025417 6 6 0 0.339054 0.064865 -1.001847 7 1 0 0.000483 0.696998 -1.825140 8 1 0 0.499733 -0.941625 -1.394544 9 6 0 1.612106 0.584006 -0.432753 10 1 0 0.356554 -0.387050 1.532171 11 1 0 1.819508 1.643937 -0.478194 12 6 0 2.595200 -0.335146 0.196531 13 1 0 3.044170 -1.003044 -0.549164 14 1 0 3.402750 0.196316 0.696155 15 1 0 2.110155 -0.994824 0.924572 16 6 0 -1.242227 1.351672 0.508180 17 1 0 -0.401786 1.874398 0.966900 18 1 0 -1.607025 1.959918 -0.320619 19 1 0 -2.036893 1.262147 1.247821 20 8 0 -0.402694 -0.823438 1.139932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1265792 1.6847464 1.6354511 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 331.4498223484 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 = 331.4373023191 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.15D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983103 -0.180973 -0.026167 0.008574 Ang= -21.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7566 S= 0.5033 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) = -311.659546501 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 6 -0.000504861 0.000071589 -0.000506281 2 1 -0.000073690 -0.000024617 -0.000237685 3 1 0.000145300 -0.000281963 0.000041780 4 1 -0.000134933 -0.000018453 0.000116164 5 6 0.001575723 -0.001614640 0.002741869 6 6 0.000289372 0.001931046 0.001326023 7 1 0.000163583 -0.000332205 -0.000785244 8 1 -0.000074164 -0.001287015 -0.000338202 9 6 -0.001352713 0.000168267 -0.000778921 10 1 -0.002728156 0.000058179 0.001009634 11 1 0.000531419 0.000168640 0.000160454 12 6 0.000366856 0.000341745 -0.000385677 13 1 0.000257238 -0.000275830 0.000247829 14 1 0.000220249 0.000304365 -0.000241489 15 1 0.003314920 -0.001462560 -0.000432122 16 6 -0.000493240 0.000418934 -0.000524773 17 1 0.000325361 0.000250731 0.000064996 18 1 0.000125722 0.000093754 -0.000148594 19 1 -0.000064657 -0.000089902 0.000247758 20 8 -0.001889330 0.001579936 -0.001577520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003314920 RMS 0.000969095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010137192 RMS 0.002002247 Search for a local minimum. Step number 14 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 11 12 13 14 10 DE= 1.76D-03 DEPred=-1.40D-04 R=-1.25D+01 Trust test=-1.25D+01 RLast= 1.30D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73816. Iteration 1 RMS(Cart)= 0.12377252 RMS(Int)= 0.04316815 Iteration 2 RMS(Cart)= 0.09435409 RMS(Int)= 0.00422341 Iteration 3 RMS(Cart)= 0.00652045 RMS(Int)= 0.00014224 Iteration 4 RMS(Cart)= 0.00001968 RMS(Int)= 0.00014170 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05970 0.00024 0.00047 0.00000 0.00047 2.06017 R2 2.05820 0.00032 0.00090 0.00000 0.00090 2.05909 R3 2.05896 0.00018 0.00038 0.00000 0.00038 2.05934 R4 2.86768 0.00072 0.00329 0.00000 0.00329 2.87097 R5 2.93493 0.00371 -0.00778 0.00000 -0.00778 2.92714 R6 2.88025 0.00068 0.00453 0.00000 0.00453 2.88478 R7 2.70231 -0.00218 -0.00756 0.00000 -0.00756 2.69475 R8 2.06321 0.00058 0.00739 0.00000 0.00739 2.07060 R9 2.06409 0.00126 0.00080 0.00000 0.00080 2.06489 R10 2.81184 0.00198 -0.00048 0.00000 -0.00048 2.81136 R11 2.04277 0.00019 0.00239 0.00000 0.00239 2.04516 R12 2.80757 0.00267 -0.00102 0.00000 -0.00102 2.80655 R13 1.81329 -0.00175 0.00080 0.00000 0.00080 1.81409 R14 2.07330 0.00023 0.00226 0.00000 0.00226 2.07556 R15 2.05643 0.00028 0.00175 0.00000 0.00175 2.05818 R16 2.07051 -0.00133 -0.00230 0.00000 -0.00230 2.06821 R17 2.06146 0.00041 0.00007 0.00000 0.00007 2.06152 R18 2.06140 0.00012 0.00034 0.00000 0.00034 2.06174 R19 2.05848 0.00020 0.00046 0.00000 0.00046 2.05894 A1 1.89750 -0.00001 0.00054 0.00000 0.00054 1.89805 A2 1.89516 -0.00002 0.00011 0.00000 0.00011 1.89527 A3 1.92974 0.00009 0.00058 0.00000 0.00058 1.93032 A4 1.89166 0.00001 -0.00060 0.00000 -0.00060 1.89106 A5 1.92594 -0.00011 -0.00016 0.00000 -0.00016 1.92578 A6 1.92302 0.00004 -0.00048 0.00000 -0.00048 1.92254 A7 1.92238 -0.00184 -0.00374 0.00000 -0.00374 1.91865 A8 1.93593 0.00143 -0.00548 0.00000 -0.00548 1.93045 A9 1.84262 -0.00107 0.00180 0.00000 0.00180 1.84442 A10 1.93838 -0.00096 0.00323 0.00000 0.00324 1.94162 A11 1.90797 0.00396 0.00267 0.00000 0.00267 1.91064 A12 1.91405 -0.00146 0.00152 0.00000 0.00152 1.91557 A13 1.87855 -0.00465 -0.00086 0.00000 -0.00086 1.87768 A14 1.86561 -0.00100 0.00703 0.00000 0.00704 1.87265 A15 1.99123 0.01014 0.00596 0.00000 0.00597 1.99720 A16 1.88391 0.00095 -0.01180 0.00000 -0.01180 1.87211 A17 1.93020 -0.00299 -0.00204 0.00000 -0.00204 1.92816 A18 1.91043 -0.00274 0.00077 0.00000 0.00079 1.91122 A19 2.08308 -0.00217 -0.00524 0.00000 -0.00444 2.07864 A20 2.10863 0.00544 0.00963 0.00000 0.01042 2.11906 A21 2.09147 -0.00327 -0.01328 0.00000 -0.01250 2.07897 A22 1.93855 -0.00040 0.00465 0.00000 0.00466 1.94321 A23 1.96423 -0.00124 -0.00522 0.00000 -0.00522 1.95901 A24 1.94013 0.00490 0.00259 0.00000 0.00260 1.94273 A25 1.88145 -0.00015 -0.00823 0.00000 -0.00822 1.87323 A26 1.84031 -0.00219 0.00688 0.00000 0.00690 1.84720 A27 1.89387 -0.00112 -0.00040 0.00000 -0.00040 1.89347 A28 1.93428 -0.00003 0.00300 0.00000 0.00300 1.93728 A29 1.93651 0.00006 0.00122 0.00000 0.00122 1.93773 A30 1.91955 -0.00018 -0.00321 0.00000 -0.00321 1.91634 A31 1.88594 -0.00006 0.00182 0.00000 0.00182 1.88776 A32 1.89220 0.00007 -0.00452 0.00000 -0.00452 1.88768 A33 1.89416 0.00015 0.00160 0.00000 0.00160 1.89575 A34 1.87405 0.00136 0.00371 0.00000 0.00371 1.87777 D1 -1.05991 0.00159 -0.01163 0.00000 -0.01163 -1.07154 D2 1.09327 0.00007 -0.01385 0.00000 -0.01386 1.07941 D3 -3.11780 -0.00155 -0.01388 0.00000 -0.01388 -3.13168 D4 1.03995 0.00156 -0.01068 0.00000 -0.01067 1.02928 D5 -3.09005 0.00004 -0.01290 0.00000 -0.01290 -3.10296 D6 -1.01793 -0.00158 -0.01292 0.00000 -0.01292 -1.03086 D7 3.12823 0.00153 -0.01183 0.00000 -0.01183 3.11640 D8 -1.00177 0.00001 -0.01406 0.00000 -0.01406 -1.01583 D9 1.07034 -0.00161 -0.01408 0.00000 -0.01408 1.05626 D10 1.15238 -0.00037 -0.03072 0.00000 -0.03072 1.12165 D11 -0.86768 0.00131 -0.02013 0.00000 -0.02013 -0.88782 D12 -2.98199 -0.00085 -0.02998 0.00000 -0.02998 -3.01197 D13 -0.99938 -0.00024 -0.02336 0.00000 -0.02336 -1.02273 D14 -3.01943 0.00144 -0.01276 0.00000 -0.01277 -3.03220 D15 1.14944 -0.00073 -0.02262 0.00000 -0.02261 1.12683 D16 -3.11370 -0.00041 -0.02914 0.00000 -0.02914 3.14035 D17 1.14943 0.00127 -0.01854 0.00000 -0.01855 1.13088 D18 -0.96488 -0.00090 -0.02840 0.00000 -0.02839 -0.99327 D19 3.11750 0.00022 -0.02179 0.00000 -0.02179 3.09571 D20 -1.07041 0.00017 -0.01668 0.00000 -0.01668 -1.08709 D21 1.02548 0.00028 -0.01600 0.00000 -0.01600 1.00949 D22 -1.02173 -0.00180 -0.02816 0.00000 -0.02816 -1.04989 D23 1.07355 -0.00185 -0.02305 0.00000 -0.02305 1.05050 D24 -3.11374 -0.00174 -0.02237 0.00000 -0.02237 -3.13611 D25 1.08902 0.00157 -0.02169 0.00000 -0.02168 1.06734 D26 -3.09889 0.00151 -0.01657 0.00000 -0.01657 -3.11546 D27 -1.00300 0.00162 -0.01589 0.00000 -0.01589 -1.01889 D28 3.11763 0.00091 -0.06920 0.00000 -0.06921 3.04842 D29 1.05009 0.00165 -0.06716 0.00000 -0.06716 0.98293 D30 -1.07893 0.00124 -0.07387 0.00000 -0.07387 -1.15280 D31 -1.61102 0.00267 0.29936 0.00000 0.29939 -1.31163 D32 1.52861 0.00452 0.42492 0.00000 0.42488 1.95349 D33 0.50949 0.00158 0.30095 0.00000 0.30098 0.81048 D34 -2.63406 0.00342 0.42651 0.00000 0.42647 -2.20759 D35 2.58292 -0.00079 0.28573 0.00000 0.28576 2.86868 D36 -0.56064 0.00106 0.41129 0.00000 0.41125 -0.14938 D37 1.17847 -0.00018 0.05909 0.00000 0.05903 1.23750 D38 -2.99337 -0.00152 0.04819 0.00000 0.04813 -2.94524 D39 -0.86482 -0.00029 0.04583 0.00000 0.04577 -0.81905 D40 -1.96509 0.00168 0.18449 0.00000 0.18455 -1.78055 D41 0.14625 0.00033 0.17358 0.00000 0.17365 0.31989 D42 2.27480 0.00157 0.17122 0.00000 0.17129 2.44609 Item Value Threshold Converged? Maximum Force 0.010137 0.000450 NO RMS Force 0.002002 0.000300 NO Maximum Displacement 0.773065 0.001800 NO RMS Displacement 0.210884 0.001200 NO Predicted change in Energy=-1.582691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933421 -1.013122 -0.428129 2 1 0 -2.189960 -0.869667 -1.477956 3 1 0 -1.606216 -2.042562 -0.285038 4 1 0 -2.827499 -0.850568 0.173343 5 6 0 -0.837844 -0.047698 -0.008854 6 6 0 0.441984 -0.307378 -0.841883 7 1 0 0.207724 -0.080621 -1.887966 8 1 0 0.656945 -1.377055 -0.782221 9 6 0 1.633307 0.464299 -0.396301 10 1 0 0.170155 0.204676 1.635103 11 1 0 1.693326 1.519840 -0.627601 12 6 0 2.805921 -0.208616 0.218414 13 1 0 3.365721 -0.793310 -0.523952 14 1 0 3.501661 0.500986 0.664109 15 1 0 2.496560 -0.921834 0.988761 16 6 0 -1.309604 1.396736 -0.155279 17 1 0 -0.544438 2.094549 0.187740 18 1 0 -1.540264 1.629580 -1.195910 19 1 0 -2.206081 1.554657 0.443466 20 8 0 -0.577523 -0.332882 1.363876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090197 0.000000 3 H 1.089626 1.771861 0.000000 4 H 1.089756 1.770200 1.767058 0.000000 5 C 1.519251 2.159192 2.155494 2.153258 0.000000 6 C 2.512333 2.765482 2.741544 3.466303 1.548978 7 H 2.754121 2.557262 3.115921 3.748918 2.150665 8 H 2.639664 2.974283 2.410806 3.651252 2.144687 9 C 3.860742 4.191278 4.097711 4.685313 2.553203 10 H 3.188258 4.051603 3.448551 3.498029 1.944826 11 H 4.428203 4.638185 4.867754 5.167031 3.040863 12 C 4.850424 5.317282 4.804557 5.670058 3.654391 13 H 5.304565 5.637512 5.132043 6.232614 4.300143 14 H 5.746792 6.233913 5.784541 6.490440 4.425521 15 H 4.651950 5.296308 4.439748 5.386612 3.588537 16 C 2.504199 2.767867 3.454502 2.731734 1.526561 17 H 3.459218 3.777415 4.297276 3.726431 2.171165 18 H 2.779917 2.597671 3.784001 3.111746 2.171579 19 H 2.725346 3.093457 3.718943 2.498846 2.155042 20 O 2.347864 3.311208 2.588460 2.597645 1.426003 6 7 8 9 10 6 C 0.000000 7 H 1.095713 0.000000 8 H 1.092692 1.762161 0.000000 9 C 1.487709 2.134078 2.119623 0.000000 10 H 2.543923 3.534800 2.929555 2.516906 0.000000 11 H 2.224972 2.521311 3.080584 1.082252 3.028124 12 C 2.592717 3.347215 2.642843 1.485164 3.020775 13 H 2.980847 3.513034 2.782971 2.144559 3.983608 14 H 3.504723 4.207299 3.702879 2.148618 3.482751 15 H 2.819591 3.771202 2.593798 2.141254 2.664383 16 C 2.538404 2.736252 3.457498 3.096491 2.610778 17 H 2.793279 3.099301 3.799498 2.782336 2.485382 18 H 2.794003 2.541493 3.746828 3.474018 3.601461 19 H 3.483037 3.733117 4.277168 4.078601 2.981433 20 O 2.430106 3.354806 2.686995 2.936237 0.959976 11 12 13 14 15 11 H 0.000000 12 C 2.222874 0.000000 13 H 2.856276 1.098340 0.000000 14 H 2.444719 1.089143 1.762149 0.000000 15 H 3.036377 1.094450 1.749361 1.772017 0.000000 16 C 3.042340 4.433323 5.175992 4.962059 4.601248 17 H 2.450033 4.065762 4.912798 4.374618 4.357508 18 H 3.284984 4.926317 5.512768 5.491302 5.251519 19 H 4.043980 5.317889 6.123220 5.808375 5.342769 20 O 3.543348 3.574244 4.396028 4.221936 3.152389 16 17 18 19 20 16 C 0.000000 17 H 1.090910 0.000000 18 H 1.091024 1.767018 0.000000 19 H 1.089543 1.765768 1.771011 0.000000 20 O 2.415648 2.697557 3.366100 2.657473 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.980470 -0.928477 -0.470513 2 1 0 -2.258323 -0.659871 -1.489914 3 1 0 -1.665398 -1.971463 -0.456638 4 1 0 -2.858343 -0.826773 0.167110 5 6 0 -0.861618 -0.032137 0.032346 6 6 0 0.395241 -0.207800 -0.855787 7 1 0 0.140974 0.142820 -1.862266 8 1 0 0.595645 -1.279611 -0.926757 9 6 0 1.607530 0.491904 -0.351756 10 1 0 0.186592 0.013623 1.669878 11 1 0 1.677952 1.566479 -0.459446 12 6 0 2.783548 -0.262520 0.151772 13 1 0 3.317864 -0.762875 -0.667070 14 1 0 3.499517 0.381505 0.660547 15 1 0 2.481016 -1.057335 0.840658 16 6 0 -1.315131 1.425087 0.067143 17 1 0 -0.532236 2.068603 0.470932 18 1 0 -1.565586 1.781069 -0.933298 19 1 0 -2.195531 1.522537 0.701575 20 8 0 -0.574843 -0.479380 1.355682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2429313 1.5807818 1.5374724 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 328.6835721147 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 = 328.6712075170 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.07D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Lowest energy guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999503 -0.031048 -0.005354 0.001348 Ang= -3.61 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992635 0.119960 0.015145 -0.007482 Ang= 13.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -311.661336396 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 6 -0.000136644 0.000043461 -0.000122629 2 1 -0.000010426 -0.000025812 -0.000043546 3 1 0.000034246 -0.000036472 0.000016406 4 1 -0.000027156 -0.000012843 0.000002934 5 6 0.000079170 -0.000230543 0.000762412 6 6 0.000133657 0.000118430 0.000009598 7 1 -0.000155882 0.000006167 -0.000098519 8 1 -0.000026917 -0.000004382 -0.000027936 9 6 -0.000131950 -0.000184944 0.000261321 10 1 -0.000079637 0.000098952 0.000149574 11 1 0.000047822 -0.000004396 -0.000143910 12 6 -0.000107032 0.000097621 0.000090197 13 1 0.000221235 -0.000023799 -0.000065232 14 1 0.000054290 0.000009884 -0.000005195 15 1 -0.000025671 0.000006016 -0.000078322 16 6 -0.000052916 0.000086463 -0.000138511 17 1 0.000086505 0.000021840 0.000010072 18 1 0.000022129 0.000025827 -0.000035079 19 1 0.000002803 -0.000014151 0.000039064 20 8 0.000072374 0.000022681 -0.000582700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762412 RMS 0.000153370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442497 RMS 0.000082679 Search for a local minimum. Step number 15 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 11 10 15 ITU= 0 -1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00148 0.00291 0.00355 0.00391 Eigenvalues --- 0.00620 0.00842 0.03843 0.04043 0.05376 Eigenvalues --- 0.05440 0.05592 0.05618 0.05690 0.06740 Eigenvalues --- 0.06867 0.07165 0.07867 0.10128 0.11900 Eigenvalues --- 0.12892 0.14958 0.15798 0.15980 0.15995 Eigenvalues --- 0.16000 0.16003 0.16024 0.16062 0.16123 Eigenvalues --- 0.16674 0.16893 0.17324 0.22913 0.25356 Eigenvalues --- 0.26808 0.28893 0.29998 0.32073 0.32963 Eigenvalues --- 0.33041 0.33567 0.33791 0.33913 0.34057 Eigenvalues --- 0.34112 0.34158 0.34180 0.34210 0.34679 Eigenvalues --- 0.35712 0.36063 0.45231 0.58096 RFO step: Lambda=-1.85640583D-05 EMin= 1.20797654D-04 Quartic linear search produced a step of -0.09045. Iteration 1 RMS(Cart)= 0.04168713 RMS(Int)= 0.00120728 Iteration 2 RMS(Cart)= 0.00163819 RMS(Int)= 0.00003378 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00003376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 0.00004 0.00002 0.00003 0.00005 2.06022 R2 2.05909 0.00005 0.00003 0.00064 0.00067 2.05976 R3 2.05934 0.00002 0.00001 0.00034 0.00035 2.05969 R4 2.87097 0.00016 0.00011 0.00108 0.00119 2.87216 R5 2.92714 0.00004 -0.00025 0.00582 0.00557 2.93272 R6 2.88478 0.00011 0.00015 0.00156 0.00171 2.88649 R7 2.69475 -0.00044 -0.00024 -0.00326 -0.00350 2.69125 R8 2.07060 0.00013 0.00024 -0.00092 -0.00068 2.06992 R9 2.06489 0.00000 0.00003 0.00116 0.00118 2.06607 R10 2.81136 0.00001 -0.00002 -0.00067 -0.00069 2.81068 R11 2.04516 0.00003 0.00008 -0.00066 -0.00058 2.04458 R12 2.80655 0.00005 -0.00003 0.00184 0.00181 2.80836 R13 1.81409 0.00004 0.00003 -0.00120 -0.00118 1.81292 R14 2.07556 0.00017 0.00007 0.00022 0.00029 2.07585 R15 2.05818 0.00004 0.00006 0.00012 0.00018 2.05836 R16 2.06821 -0.00005 -0.00007 0.00152 0.00145 2.06966 R17 2.06152 0.00008 0.00000 0.00105 0.00106 2.06258 R18 2.06174 0.00003 0.00001 0.00009 0.00010 2.06184 R19 2.05894 0.00002 0.00001 0.00026 0.00027 2.05921 A1 1.89805 0.00000 0.00002 -0.00062 -0.00060 1.89745 A2 1.89527 -0.00002 0.00000 0.00052 0.00052 1.89578 A3 1.93032 0.00004 0.00002 -0.00050 -0.00048 1.92984 A4 1.89106 0.00000 -0.00002 -0.00029 -0.00031 1.89075 A5 1.92578 -0.00005 -0.00001 -0.00046 -0.00046 1.92531 A6 1.92254 0.00003 -0.00002 0.00134 0.00132 1.92386 A7 1.91865 -0.00002 -0.00012 -0.00284 -0.00296 1.91568 A8 1.93045 0.00005 -0.00018 0.00100 0.00081 1.93126 A9 1.84442 0.00001 0.00006 -0.00171 -0.00165 1.84278 A10 1.94162 -0.00010 0.00010 -0.00357 -0.00347 1.93815 A11 1.91064 0.00006 0.00009 0.00674 0.00683 1.91747 A12 1.91557 0.00001 0.00005 0.00060 0.00065 1.91622 A13 1.87768 -0.00011 -0.00003 -0.00521 -0.00523 1.87245 A14 1.87265 0.00001 0.00022 -0.00118 -0.00097 1.87169 A15 1.99720 0.00000 0.00019 0.00555 0.00574 2.00294 A16 1.87211 0.00000 -0.00038 0.00069 0.00031 1.87242 A17 1.92816 0.00008 -0.00007 -0.00020 -0.00026 1.92790 A18 1.91122 0.00003 0.00002 0.00002 0.00004 1.91127 A19 2.07864 -0.00016 -0.00024 0.00348 0.00305 2.08170 A20 2.11906 0.00030 0.00024 0.00008 0.00014 2.11919 A21 2.07897 -0.00014 -0.00050 0.00093 0.00024 2.07921 A22 1.94321 0.00015 0.00015 -0.00139 -0.00124 1.94197 A23 1.95901 0.00000 -0.00017 0.00052 0.00035 1.95936 A24 1.94273 -0.00007 0.00008 0.00447 0.00455 1.94728 A25 1.87323 -0.00012 -0.00026 0.00068 0.00042 1.87364 A26 1.84720 -0.00001 0.00022 -0.00407 -0.00385 1.84335 A27 1.89347 0.00004 -0.00001 -0.00058 -0.00060 1.89288 A28 1.93728 -0.00006 0.00010 -0.00211 -0.00201 1.93526 A29 1.93773 0.00003 0.00004 0.00016 0.00020 1.93793 A30 1.91634 -0.00002 -0.00010 0.00050 0.00040 1.91674 A31 1.88776 0.00000 0.00006 -0.00154 -0.00148 1.88628 A32 1.88768 0.00003 -0.00014 0.00187 0.00172 1.88940 A33 1.89575 0.00002 0.00005 0.00120 0.00125 1.89700 A34 1.87777 0.00019 0.00012 0.00716 0.00728 1.88505 D1 -1.07154 0.00007 -0.00037 0.01564 0.01527 -1.05627 D2 1.07941 -0.00003 -0.00044 0.00985 0.00940 1.08881 D3 -3.13168 0.00001 -0.00045 0.01009 0.00965 -3.12203 D4 1.02928 0.00006 -0.00034 0.01424 0.01390 1.04318 D5 -3.10296 -0.00005 -0.00041 0.00846 0.00804 -3.09491 D6 -1.03086 0.00000 -0.00041 0.00870 0.00828 -1.02257 D7 3.11640 0.00005 -0.00038 0.01445 0.01407 3.13047 D8 -1.01583 -0.00006 -0.00045 0.00866 0.00821 -1.00763 D9 1.05626 -0.00001 -0.00045 0.00890 0.00845 1.06471 D10 1.12165 -0.00005 -0.00099 0.00062 -0.00036 1.12129 D11 -0.88782 0.00000 -0.00065 0.00296 0.00232 -0.88550 D12 -3.01197 -0.00004 -0.00096 0.00020 -0.00076 -3.01272 D13 -1.02273 -0.00003 -0.00075 0.00376 0.00301 -1.01972 D14 -3.03220 0.00002 -0.00041 0.00611 0.00569 -3.02651 D15 1.12683 -0.00002 -0.00073 0.00335 0.00261 1.12945 D16 3.14035 -0.00002 -0.00094 0.00080 -0.00013 3.14022 D17 1.13088 0.00003 -0.00059 0.00315 0.00255 1.13344 D18 -0.99327 0.00000 -0.00091 0.00039 -0.00052 -0.99379 D19 3.09571 0.00004 -0.00070 0.01192 0.01122 3.10693 D20 -1.08709 0.00002 -0.00054 0.00868 0.00814 -1.07895 D21 1.00949 0.00006 -0.00051 0.01060 0.01009 1.01958 D22 -1.04989 -0.00002 -0.00090 0.00652 0.00562 -1.04427 D23 1.05050 -0.00004 -0.00074 0.00328 0.00254 1.05304 D24 -3.13611 0.00000 -0.00072 0.00520 0.00449 -3.13162 D25 1.06734 0.00000 -0.00070 0.01306 0.01236 1.07970 D26 -3.11546 -0.00002 -0.00053 0.00982 0.00928 -3.10618 D27 -1.01889 0.00001 -0.00051 0.01175 0.01123 -1.00765 D28 3.04842 0.00008 -0.00222 0.07495 0.07273 3.12115 D29 0.98293 0.00006 -0.00216 0.07581 0.07366 1.05659 D30 -1.15280 0.00014 -0.00237 0.07548 0.07310 -1.07970 D31 -1.31163 0.00002 0.00960 -0.06128 -0.05166 -1.36329 D32 1.95349 0.00005 0.01364 -0.10371 -0.09009 1.86340 D33 0.81048 -0.00007 0.00965 -0.06428 -0.05461 0.75587 D34 -2.20759 -0.00004 0.01369 -0.10671 -0.09304 -2.30063 D35 2.86868 -0.00001 0.00916 -0.06354 -0.05435 2.81433 D36 -0.14938 0.00002 0.01320 -0.10596 -0.09278 -0.24217 D37 1.23750 0.00006 0.00190 -0.01927 -0.01738 1.22012 D38 -2.94524 0.00001 0.00155 -0.01901 -0.01748 -2.96272 D39 -0.81905 0.00001 0.00148 -0.01616 -0.01470 -0.83374 D40 -1.78055 0.00009 0.00591 -0.06188 -0.05595 -1.83650 D41 0.31989 0.00005 0.00556 -0.06162 -0.05605 0.26385 D42 2.44609 0.00005 0.00549 -0.05877 -0.05327 2.39283 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.138593 0.001800 NO RMS Displacement 0.041827 0.001200 NO Predicted change in Energy=-6.463710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923945 -1.018335 -0.431502 2 1 0 -2.186349 -0.867613 -1.478885 3 1 0 -1.594909 -2.048878 -0.298187 4 1 0 -2.814848 -0.861544 0.176510 5 6 0 -0.825383 -0.055312 -0.012243 6 6 0 0.442522 -0.298642 -0.873453 7 1 0 0.184087 -0.054181 -1.909431 8 1 0 0.658539 -1.369777 -0.836687 9 6 0 1.643905 0.465369 -0.443147 10 1 0 0.155739 0.219073 1.647672 11 1 0 1.724945 1.513023 -0.700941 12 6 0 2.783051 -0.201963 0.239176 13 1 0 3.332322 -0.857001 -0.450688 14 1 0 3.496918 0.513281 0.645698 15 1 0 2.441068 -0.850860 1.052490 16 6 0 -1.301593 1.390955 -0.133414 17 1 0 -0.527641 2.084622 0.199948 18 1 0 -1.552923 1.635258 -1.166661 19 1 0 -2.185263 1.542130 0.486015 20 8 0 -0.549784 -0.359590 1.351452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090222 0.000000 3 H 1.089980 1.771789 0.000000 4 H 1.089941 1.770701 1.767300 0.000000 5 C 1.519879 2.159422 2.155978 2.154904 0.000000 6 C 2.512657 2.757034 2.746886 3.468392 1.551927 7 H 2.749121 2.542834 3.120857 3.741202 2.149035 8 H 2.637596 2.959388 2.414372 3.653668 2.146987 9 C 3.864074 4.185742 4.102727 4.693096 2.560111 10 H 3.190490 4.054827 3.463342 3.486608 1.947615 11 H 4.449131 4.644442 4.885773 5.197904 3.072157 12 C 4.824115 5.299977 4.781882 5.636972 3.620154 13 H 5.258778 5.613647 5.071631 6.179086 4.256930 14 H 5.735151 6.222559 5.777740 6.476779 4.408907 15 H 4.613418 5.274574 4.421390 5.328425 3.526508 16 C 2.506165 2.773845 3.456246 2.731254 1.527464 17 H 3.460742 3.779614 4.298025 3.729846 2.170942 18 H 2.778430 2.600591 3.785349 3.103318 2.172561 19 H 2.732418 3.109292 3.722745 2.503960 2.156236 20 O 2.345461 3.308661 2.582110 2.600569 1.424150 6 7 8 9 10 6 C 0.000000 7 H 1.095354 0.000000 8 H 1.093318 1.762577 0.000000 9 C 1.487346 2.133304 2.119807 0.000000 10 H 2.589662 3.567696 2.991537 2.578144 0.000000 11 H 2.226320 2.508150 3.076716 1.081944 3.106879 12 C 2.593331 3.375347 2.652324 1.486120 3.010632 13 H 2.973456 3.561438 2.749736 2.144638 3.956228 14 H 3.506619 4.222031 3.714803 2.149776 3.500570 15 H 2.829910 3.808102 2.648712 2.145894 2.592630 16 C 2.538570 2.729450 3.458086 3.102999 2.582517 17 H 2.788074 3.087152 3.796644 2.784091 2.458289 18 H 2.794233 2.534386 3.745622 3.480204 3.584072 19 H 3.484516 3.728296 4.279715 4.084763 2.929201 20 O 2.436922 3.356366 2.696011 2.951849 0.959353 11 12 13 14 15 11 H 0.000000 12 C 2.223642 0.000000 13 H 2.874596 1.098493 0.000000 14 H 2.439838 1.089238 1.762619 0.000000 15 H 3.029075 1.095216 1.747546 1.772337 0.000000 16 C 3.081707 4.400060 5.160150 4.939943 4.521020 17 H 2.492483 4.023766 4.896508 4.343372 4.261117 18 H 3.313043 4.914512 5.530786 5.481274 5.201671 19 H 4.086495 5.271332 6.089088 5.776782 5.239298 20 O 3.590736 3.517072 4.308814 4.199498 3.045640 16 17 18 19 20 16 C 0.000000 17 H 1.091469 0.000000 18 H 1.091077 1.766564 0.000000 19 H 1.089688 1.767440 1.771966 0.000000 20 O 2.415461 2.701966 3.365500 2.653358 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.981304 -0.907179 -0.491621 2 1 0 -2.264359 -0.602906 -1.499530 3 1 0 -1.670137 -1.951515 -0.515971 4 1 0 -2.854820 -0.824727 0.155019 5 6 0 -0.854331 -0.032970 0.033472 6 6 0 0.388515 -0.170878 -0.885653 7 1 0 0.111573 0.224437 -1.868927 8 1 0 0.583705 -1.239597 -1.008477 9 6 0 1.614506 0.503117 -0.380801 10 1 0 0.169591 -0.016768 1.690133 11 1 0 1.710741 1.575472 -0.487556 12 6 0 2.755201 -0.274365 0.169552 13 1 0 3.275352 -0.832331 -0.620893 14 1 0 3.492378 0.362921 0.656252 15 1 0 2.418798 -1.027794 0.889745 16 6 0 -1.303960 1.423406 0.133231 17 1 0 -0.508823 2.048872 0.542931 18 1 0 -1.573741 1.818052 -0.847545 19 1 0 -2.170100 1.498535 0.790176 20 8 0 -0.553989 -0.534930 1.331945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2075204 1.5933035 1.5506415 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 328.8163565696 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 = 328.8039358845 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.09D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.016083 -0.001385 0.001627 Ang= -1.86 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -311.661304918 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 6 -0.000026257 0.000019904 -0.000106615 2 1 -0.000038868 -0.000046171 0.000005633 3 1 0.000014548 0.000181488 -0.000007398 4 1 0.000121223 0.000035954 -0.000038907 5 6 -0.000038676 0.000322471 -0.000453507 6 6 -0.000125655 -0.000103407 0.000162843 7 1 0.000076741 -0.000044219 -0.000015712 8 1 -0.000121176 0.000216706 0.000119674 9 6 -0.000206443 -0.000364885 0.001042464 10 1 0.000275641 0.000153987 -0.000216140 11 1 -0.000062156 0.000048941 -0.000248991 12 6 -0.000041088 -0.000166730 -0.000136428 13 1 0.000103191 0.000143122 -0.000028233 14 1 -0.000102419 -0.000021904 -0.000039361 15 1 -0.000236274 0.000295302 -0.000312726 16 6 0.000262844 -0.000300159 0.000035363 17 1 -0.000061975 -0.000044111 -0.000028442 18 1 0.000001621 -0.000034739 0.000104987 19 1 0.000024093 0.000000666 -0.000082655 20 8 0.000181084 -0.000292215 0.000244152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042464 RMS 0.000211740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927790 RMS 0.000216879 Search for a local minimum. Step number 16 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 16 DE= 3.15D-05 DEPred=-6.46D-06 R=-4.87D+00 Trust test=-4.87D+00 RLast= 2.49D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00120 0.00277 0.00354 0.00391 Eigenvalues --- 0.00655 0.00784 0.03811 0.04020 0.05410 Eigenvalues --- 0.05452 0.05590 0.05624 0.05685 0.06751 Eigenvalues --- 0.06897 0.07149 0.07889 0.09990 0.11964 Eigenvalues --- 0.13547 0.15288 0.15774 0.15978 0.15997 Eigenvalues --- 0.16001 0.16008 0.16015 0.16062 0.16134 Eigenvalues --- 0.16833 0.16906 0.17327 0.23062 0.25979 Eigenvalues --- 0.26283 0.28087 0.29381 0.32038 0.32963 Eigenvalues --- 0.33037 0.33562 0.33769 0.33910 0.34051 Eigenvalues --- 0.34116 0.34123 0.34174 0.34205 0.34610 Eigenvalues --- 0.35021 0.36064 0.45684 0.58757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.11065616D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16032 0.83968 Iteration 1 RMS(Cart)= 0.04324753 RMS(Int)= 0.00139309 Iteration 2 RMS(Cart)= 0.00169888 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06022 0.00000 -0.00004 -0.00028 -0.00032 2.05990 R2 2.05976 -0.00017 -0.00056 0.00014 -0.00042 2.05935 R3 2.05969 -0.00012 -0.00029 -0.00017 -0.00047 2.05922 R4 2.87216 -0.00013 -0.00100 -0.00161 -0.00261 2.86955 R5 2.93272 -0.00089 -0.00468 -0.00243 -0.00711 2.92561 R6 2.88649 -0.00043 -0.00143 -0.00104 -0.00247 2.88402 R7 2.69125 0.00014 0.00294 -0.00062 0.00232 2.69357 R8 2.06992 -0.00001 0.00057 0.00026 0.00083 2.07075 R9 2.06607 -0.00023 -0.00099 0.00044 -0.00055 2.06552 R10 2.81068 -0.00039 0.00058 -0.00039 0.00019 2.81086 R11 2.04458 0.00010 0.00049 -0.00029 0.00020 2.04478 R12 2.80836 -0.00056 -0.00152 -0.00008 -0.00160 2.80676 R13 1.81292 0.00023 0.00099 -0.00076 0.00023 1.81315 R14 2.07585 -0.00002 -0.00024 0.00030 0.00006 2.07591 R15 2.05836 -0.00010 -0.00015 0.00010 -0.00005 2.05831 R16 2.06966 -0.00033 -0.00122 -0.00072 -0.00194 2.06772 R17 2.06258 -0.00008 -0.00089 0.00000 -0.00089 2.06169 R18 2.06184 -0.00011 -0.00008 -0.00003 -0.00011 2.06172 R19 2.05921 -0.00007 -0.00023 -0.00018 -0.00041 2.05880 A1 1.89745 0.00000 0.00050 0.00019 0.00070 1.89814 A2 1.89578 0.00000 -0.00044 0.00050 0.00007 1.89585 A3 1.92984 0.00012 0.00040 -0.00115 -0.00075 1.92909 A4 1.89075 0.00008 0.00026 0.00039 0.00065 1.89140 A5 1.92531 -0.00010 0.00039 0.00049 0.00088 1.92619 A6 1.92386 -0.00009 -0.00111 -0.00038 -0.00150 1.92237 A7 1.91568 0.00018 0.00249 -0.00042 0.00206 1.91774 A8 1.93126 -0.00014 -0.00068 0.00074 0.00005 1.93132 A9 1.84278 0.00019 0.00138 -0.00253 -0.00115 1.84162 A10 1.93815 0.00003 0.00291 0.00111 0.00403 1.94218 A11 1.91747 -0.00039 -0.00573 0.00113 -0.00461 1.91287 A12 1.91622 0.00013 -0.00055 -0.00019 -0.00073 1.91548 A13 1.87245 0.00037 0.00440 -0.00085 0.00354 1.87599 A14 1.87169 0.00014 0.00081 0.00083 0.00165 1.87333 A15 2.00294 -0.00093 -0.00482 0.00126 -0.00356 1.99938 A16 1.87242 -0.00010 -0.00026 -0.00090 -0.00116 1.87126 A17 1.92790 0.00023 0.00021 -0.00041 -0.00020 1.92770 A18 1.91127 0.00033 -0.00004 -0.00004 -0.00008 1.91119 A19 2.08170 -0.00018 -0.00256 0.00037 -0.00221 2.07948 A20 2.11919 0.00005 -0.00011 0.00065 0.00051 2.11970 A21 2.07921 0.00013 -0.00020 -0.00138 -0.00160 2.07761 A22 1.94197 0.00013 0.00104 -0.00023 0.00081 1.94278 A23 1.95936 -0.00001 -0.00029 -0.00073 -0.00102 1.95834 A24 1.94728 -0.00050 -0.00382 0.00065 -0.00317 1.94411 A25 1.87364 -0.00003 -0.00035 -0.00152 -0.00187 1.87178 A26 1.84335 0.00024 0.00323 0.00104 0.00427 1.84763 A27 1.89288 0.00021 0.00050 0.00083 0.00133 1.89421 A28 1.93526 0.00002 0.00169 0.00015 0.00184 1.93710 A29 1.93793 -0.00002 -0.00017 -0.00046 -0.00063 1.93731 A30 1.91674 0.00003 -0.00034 -0.00015 -0.00049 1.91625 A31 1.88628 0.00000 0.00124 -0.00035 0.00089 1.88717 A32 1.88940 0.00000 -0.00145 0.00043 -0.00102 1.88838 A33 1.89700 -0.00003 -0.00105 0.00042 -0.00063 1.89638 A34 1.88505 -0.00049 -0.00611 -0.00280 -0.00892 1.87614 D1 -1.05627 -0.00011 -0.01282 0.00069 -0.01213 -1.06840 D2 1.08881 -0.00004 -0.00790 0.00231 -0.00559 1.08323 D3 -3.12203 0.00015 -0.00810 0.00099 -0.00711 -3.12914 D4 1.04318 -0.00009 -0.01167 0.00050 -0.01118 1.03201 D5 -3.09491 -0.00003 -0.00675 0.00212 -0.00464 -3.09955 D6 -1.02257 0.00017 -0.00696 0.00080 -0.00615 -1.02873 D7 3.13047 -0.00012 -0.01181 0.00105 -0.01076 3.11971 D8 -1.00763 -0.00006 -0.00689 0.00267 -0.00422 -1.01185 D9 1.06471 0.00014 -0.00710 0.00135 -0.00574 1.05897 D10 1.12129 0.00000 0.00030 -0.00465 -0.00435 1.11694 D11 -0.88550 -0.00014 -0.00195 -0.00360 -0.00555 -0.89105 D12 -3.01272 -0.00005 0.00063 -0.00498 -0.00434 -3.01706 D13 -1.01972 0.00003 -0.00253 -0.00605 -0.00858 -1.02830 D14 -3.02651 -0.00011 -0.00478 -0.00500 -0.00978 -3.03629 D15 1.12945 -0.00002 -0.00219 -0.00637 -0.00857 1.12088 D16 3.14022 0.00011 0.00011 -0.00731 -0.00720 3.13303 D17 1.13344 -0.00002 -0.00214 -0.00626 -0.00840 1.12504 D18 -0.99379 0.00006 0.00044 -0.00763 -0.00719 -1.00098 D19 3.10693 0.00003 -0.00942 0.00081 -0.00862 3.09832 D20 -1.07895 0.00003 -0.00684 0.00015 -0.00669 -1.08563 D21 1.01958 0.00000 -0.00847 0.00028 -0.00819 1.01138 D22 -1.04427 0.00018 -0.00472 0.00155 -0.00317 -1.04744 D23 1.05304 0.00019 -0.00213 0.00089 -0.00124 1.05180 D24 -3.13162 0.00016 -0.00377 0.00102 -0.00275 -3.13437 D25 1.07970 -0.00020 -0.01038 0.00357 -0.00681 1.07290 D26 -3.10618 -0.00020 -0.00779 0.00292 -0.00488 -3.11105 D27 -1.00765 -0.00023 -0.00943 0.00305 -0.00638 -1.01403 D28 3.12115 -0.00005 -0.06107 0.00515 -0.05592 3.06523 D29 1.05659 -0.00017 -0.06185 0.00649 -0.05537 1.00122 D30 -1.07970 -0.00003 -0.06138 0.00448 -0.05690 -1.13660 D31 -1.36329 -0.00008 0.04338 0.00601 0.04938 -1.31390 D32 1.86340 -0.00002 0.07565 0.01106 0.08672 1.95012 D33 0.75587 -0.00009 0.04585 0.00548 0.05132 0.80719 D34 -2.30063 -0.00003 0.07812 0.01053 0.08866 -2.21197 D35 2.81433 0.00013 0.04564 0.00411 0.04974 2.86407 D36 -0.24217 0.00019 0.07791 0.00916 0.08707 -0.15509 D37 1.22012 0.00003 0.01459 0.02330 0.03790 1.25802 D38 -2.96272 0.00007 0.01468 0.02069 0.03538 -2.92734 D39 -0.83374 -0.00003 0.01234 0.02172 0.03407 -0.79968 D40 -1.83650 0.00010 0.04698 0.02826 0.07523 -1.76127 D41 0.26385 0.00014 0.04706 0.02565 0.07271 0.33655 D42 2.39283 0.00004 0.04473 0.02668 0.07140 2.46422 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.146648 0.001800 NO RMS Displacement 0.043207 0.001200 NO Predicted change in Energy=-3.795882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933464 -1.012027 -0.428523 2 1 0 -2.186003 -0.868785 -1.479201 3 1 0 -1.608990 -2.042192 -0.283437 4 1 0 -2.828692 -0.846389 0.170280 5 6 0 -0.837519 -0.048689 -0.008144 6 6 0 0.441193 -0.310287 -0.840780 7 1 0 0.204238 -0.086922 -1.887072 8 1 0 0.656736 -1.380078 -0.779172 9 6 0 1.633731 0.462662 -0.401582 10 1 0 0.156162 0.209640 1.641221 11 1 0 1.695439 1.516527 -0.639062 12 6 0 2.806321 -0.206776 0.217226 13 1 0 3.376668 -0.780548 -0.525905 14 1 0 3.493701 0.504912 0.672622 15 1 0 2.497501 -0.928463 0.979493 16 6 0 -1.306456 1.396440 -0.152549 17 1 0 -0.538871 2.092341 0.189231 18 1 0 -1.537773 1.630330 -1.192794 19 1 0 -2.201582 1.555568 0.447764 20 8 0 -0.581883 -0.337252 1.364108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090054 0.000000 3 H 1.089759 1.771915 0.000000 4 H 1.089694 1.770407 1.767337 0.000000 5 C 1.518498 2.157539 2.155229 2.152424 0.000000 6 C 2.510257 2.760735 2.741054 3.464361 1.548167 7 H 2.748264 2.547728 3.111675 3.742746 2.148741 8 H 2.639612 2.971973 2.411983 3.651642 2.144733 9 C 3.860093 4.186213 4.099206 4.685494 2.554085 10 H 3.184784 4.047935 3.448307 3.491163 1.942818 11 H 4.427962 4.632617 4.869312 5.167801 3.043654 12 C 4.850874 5.314077 4.807742 5.671391 3.654224 13 H 5.316067 5.644454 5.148526 6.244637 4.308487 14 H 5.741755 6.227072 5.782667 6.484676 4.419206 15 H 4.650048 5.289985 4.438316 5.387939 3.587727 16 C 2.504000 2.768547 3.454396 2.729781 1.526156 17 H 3.458845 3.776901 4.296852 3.725557 2.170750 18 H 2.778980 2.597654 3.784101 3.107825 2.170911 19 H 2.726226 3.096922 3.718830 2.497931 2.154567 20 O 2.344274 3.307587 2.583829 2.594724 1.425375 6 7 8 9 10 6 C 0.000000 7 H 1.095794 0.000000 8 H 1.093027 1.761944 0.000000 9 C 1.487445 2.133582 2.119619 0.000000 10 H 2.551842 3.541061 2.938721 2.533826 0.000000 11 H 2.225100 2.520369 3.080398 1.082051 3.045819 12 C 2.593053 3.348622 2.643891 1.485274 3.037187 13 H 2.989532 3.521108 2.796714 2.144494 4.006066 14 H 3.503247 4.209853 3.702602 2.148299 3.487770 15 H 2.814949 3.766223 2.585590 2.142124 2.686081 16 C 2.537884 2.736993 3.457721 3.094941 2.601031 17 H 2.791786 3.100393 3.798022 2.779409 2.477076 18 H 2.793959 2.542750 3.748267 3.471008 3.594359 19 H 3.482243 3.733256 4.277074 4.077432 2.965606 20 O 2.430832 3.354224 2.686133 2.943887 0.959476 11 12 13 14 15 11 H 0.000000 12 C 2.221950 0.000000 13 H 2.848839 1.098524 0.000000 14 H 2.444918 1.089209 1.761411 0.000000 15 H 3.039901 1.094190 1.749582 1.772328 0.000000 16 C 3.043434 4.429670 5.177868 4.951489 4.599651 17 H 2.451484 4.059191 4.908803 4.360646 4.355379 18 H 3.282260 4.922831 5.514417 5.482889 5.248779 19 H 4.045922 5.313952 6.125548 5.795748 5.341772 20 O 3.554628 3.579425 4.408943 4.218742 3.159124 16 17 18 19 20 16 C 0.000000 17 H 1.090999 0.000000 18 H 1.091018 1.766707 0.000000 19 H 1.089471 1.766231 1.771344 0.000000 20 O 2.414735 2.699094 3.364944 2.654407 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.980482 -0.924323 -0.474004 2 1 0 -2.252642 -0.654880 -1.494566 3 1 0 -1.669139 -1.968545 -0.458474 4 1 0 -2.860321 -0.818836 0.160180 5 6 0 -0.861121 -0.031636 0.031937 6 6 0 0.395694 -0.209814 -0.854340 7 1 0 0.140452 0.138466 -1.861474 8 1 0 0.595783 -1.282118 -0.923890 9 6 0 1.609041 0.490352 -0.354293 10 1 0 0.170688 0.017394 1.677387 11 1 0 1.682189 1.563978 -0.467480 12 6 0 2.783724 -0.262602 0.154841 13 1 0 3.329420 -0.752088 -0.663312 14 1 0 3.491469 0.381399 0.675164 15 1 0 2.479682 -1.065081 0.833691 16 6 0 -1.310399 1.426416 0.069160 17 1 0 -0.525095 2.067099 0.473019 18 1 0 -1.559715 1.784360 -0.930859 19 1 0 -2.190206 1.525259 0.704074 20 8 0 -0.581414 -0.483345 1.354592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2420116 1.5805879 1.5374534 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 328.7094918839 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 = 328.6971317549 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.06D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.015504 0.002000 -0.001103 Ang= 1.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -311.661338139 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 6 -0.000458390 -0.000053645 -0.000541367 2 1 -0.000186014 -0.000130358 -0.000144143 3 1 0.000033150 0.000078525 0.000016098 4 1 -0.000073386 -0.000056173 -0.000008847 5 6 -0.000356180 -0.000550731 0.000941658 6 6 0.000453180 -0.000078291 -0.000406201 7 1 -0.000092331 0.000019867 -0.000103213 8 1 -0.000124054 0.000192787 0.000041950 9 6 -0.000072851 -0.000348038 0.000684741 10 1 0.000398288 0.000199440 0.000540961 11 1 -0.000013683 0.000130976 -0.000226254 12 6 -0.000003369 0.000127816 -0.000146503 13 1 0.000203128 -0.000032656 -0.000023910 14 1 0.000067171 -0.000001738 0.000046504 15 1 -0.000140116 0.000062481 -0.000039405 16 6 0.000003014 0.000183500 -0.000309613 17 1 0.000035588 0.000022894 0.000045361 18 1 -0.000019133 0.000069246 -0.000020390 19 1 -0.000034388 0.000019668 0.000020765 20 8 0.000380378 0.000144433 -0.000368193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941658 RMS 0.000260491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784315 RMS 0.000182493 Search for a local minimum. Step number 17 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 15 16 17 DE= -3.32D-05 DEPred=-3.80D-05 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4090D-02 7.4395D-01 Trust test= 8.75D-01 RLast= 2.48D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00141 0.00281 0.00363 0.00409 Eigenvalues --- 0.00674 0.00745 0.03992 0.04205 0.05422 Eigenvalues --- 0.05491 0.05600 0.05625 0.05697 0.06870 Eigenvalues --- 0.07088 0.07229 0.08169 0.10327 0.13087 Eigenvalues --- 0.15411 0.15761 0.15891 0.15988 0.15997 Eigenvalues --- 0.16001 0.16011 0.16028 0.16163 0.16213 Eigenvalues --- 0.16943 0.17191 0.18676 0.23485 0.26649 Eigenvalues --- 0.28110 0.28549 0.31448 0.32260 0.32966 Eigenvalues --- 0.33026 0.33630 0.33804 0.33919 0.34089 Eigenvalues --- 0.34128 0.34155 0.34201 0.34224 0.34776 Eigenvalues --- 0.35742 0.36197 0.45395 0.67548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-4.53060094D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54147 0.07351 0.38501 Iteration 1 RMS(Cart)= 0.00198851 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00016 0.00013 0.00000 0.00013 2.06003 R2 2.05935 -0.00006 -0.00007 -0.00006 -0.00013 2.05922 R3 2.05922 0.00005 0.00008 -0.00006 0.00002 2.05925 R4 2.86955 0.00078 0.00074 0.00042 0.00116 2.87070 R5 2.92561 0.00031 0.00111 0.00017 0.00128 2.92689 R6 2.88402 0.00031 0.00048 0.00028 0.00075 2.88477 R7 2.69357 0.00024 0.00029 0.00047 0.00076 2.69432 R8 2.07075 0.00012 -0.00012 0.00006 -0.00006 2.07069 R9 2.06552 -0.00021 -0.00020 0.00000 -0.00020 2.06532 R10 2.81086 0.00009 0.00018 0.00018 0.00036 2.81122 R11 2.04478 0.00018 0.00013 0.00005 0.00018 2.04496 R12 2.80676 -0.00004 0.00004 0.00009 0.00012 2.80688 R13 1.81315 0.00058 0.00035 -0.00001 0.00034 1.81348 R14 2.07591 0.00014 -0.00014 0.00014 0.00001 2.07592 R15 2.05831 0.00006 -0.00004 0.00000 -0.00004 2.05827 R16 2.06772 -0.00003 0.00033 -0.00034 -0.00001 2.06771 R17 2.06169 0.00005 0.00000 -0.00006 -0.00006 2.06163 R18 2.06172 0.00004 0.00001 -0.00003 -0.00001 2.06171 R19 2.05880 0.00004 0.00008 -0.00007 0.00002 2.05882 A1 1.89814 -0.00008 -0.00009 -0.00019 -0.00028 1.89787 A2 1.89585 -0.00015 -0.00023 -0.00010 -0.00033 1.89552 A3 1.92909 0.00032 0.00053 0.00026 0.00079 1.92989 A4 1.89140 -0.00001 -0.00018 -0.00009 -0.00027 1.89114 A5 1.92619 -0.00017 -0.00022 -0.00011 -0.00033 1.92586 A6 1.92237 0.00008 0.00018 0.00021 0.00039 1.92275 A7 1.91774 0.00010 0.00020 0.00008 0.00028 1.91802 A8 1.93132 -0.00018 -0.00034 -0.00028 -0.00062 1.93070 A9 1.84162 0.00031 0.00116 0.00020 0.00136 1.84298 A10 1.94218 -0.00003 -0.00051 0.00020 -0.00031 1.94187 A11 1.91287 -0.00026 -0.00052 -0.00023 -0.00075 1.91212 A12 1.91548 0.00007 0.00009 0.00003 0.00012 1.91560 A13 1.87599 0.00008 0.00039 0.00045 0.00084 1.87683 A14 1.87333 -0.00001 -0.00038 0.00000 -0.00038 1.87295 A15 1.99938 -0.00034 -0.00058 0.00026 -0.00032 1.99906 A16 1.87126 -0.00002 0.00041 -0.00038 0.00003 1.87129 A17 1.92770 0.00015 0.00019 -0.00009 0.00010 1.92780 A18 1.91119 0.00015 0.00002 -0.00026 -0.00024 1.91095 A19 2.07948 -0.00025 -0.00016 -0.00012 -0.00027 2.07922 A20 2.11970 0.00029 -0.00029 -0.00015 -0.00042 2.11928 A21 2.07761 -0.00005 0.00064 -0.00020 0.00045 2.07806 A22 1.94278 0.00022 0.00010 0.00015 0.00026 1.94304 A23 1.95834 0.00007 0.00033 0.00017 0.00050 1.95885 A24 1.94411 -0.00027 -0.00030 -0.00042 -0.00072 1.94339 A25 1.87178 -0.00012 0.00070 -0.00059 0.00011 1.87189 A26 1.84763 0.00005 -0.00048 0.00029 -0.00019 1.84744 A27 1.89421 0.00005 -0.00038 0.00040 0.00002 1.89423 A28 1.93710 -0.00004 -0.00007 0.00021 0.00014 1.93724 A29 1.93731 0.00010 0.00021 0.00016 0.00038 1.93768 A30 1.91625 0.00000 0.00007 0.00019 0.00026 1.91651 A31 1.88717 -0.00002 0.00016 -0.00030 -0.00013 1.88703 A32 1.88838 -0.00001 -0.00020 -0.00013 -0.00033 1.88805 A33 1.89638 -0.00004 -0.00019 -0.00016 -0.00035 1.89602 A34 1.87614 0.00072 0.00128 0.00075 0.00203 1.87817 D1 -1.06840 0.00002 -0.00032 0.00065 0.00034 -1.06806 D2 1.08323 -0.00007 -0.00106 0.00078 -0.00028 1.08294 D3 -3.12914 0.00010 -0.00046 0.00078 0.00032 -3.12882 D4 1.03201 0.00002 -0.00023 0.00052 0.00029 1.03230 D5 -3.09955 -0.00006 -0.00097 0.00064 -0.00033 -3.09988 D6 -1.02873 0.00010 -0.00037 0.00064 0.00028 -1.02845 D7 3.11971 -0.00004 -0.00048 0.00048 0.00000 3.11970 D8 -1.01185 -0.00013 -0.00122 0.00060 -0.00062 -1.01247 D9 1.05897 0.00004 -0.00062 0.00060 -0.00002 1.05895 D10 1.11694 -0.00016 0.00213 -0.00236 -0.00022 1.11672 D11 -0.89105 -0.00017 0.00165 -0.00213 -0.00048 -0.89153 D12 -3.01706 -0.00013 0.00228 -0.00196 0.00032 -3.01675 D13 -1.02830 0.00002 0.00277 -0.00219 0.00058 -1.02772 D14 -3.03629 0.00001 0.00229 -0.00197 0.00032 -3.03597 D15 1.12088 0.00005 0.00292 -0.00180 0.00112 1.12200 D16 3.13303 0.00013 0.00335 -0.00221 0.00114 3.13417 D17 1.12504 0.00012 0.00287 -0.00198 0.00089 1.12592 D18 -1.00098 0.00016 0.00350 -0.00181 0.00168 -0.99930 D19 3.09832 0.00009 -0.00037 -0.00031 -0.00068 3.09764 D20 -1.08563 0.00010 -0.00007 -0.00043 -0.00050 -1.08613 D21 1.01138 0.00012 -0.00013 -0.00040 -0.00053 1.01086 D22 -1.04744 0.00007 -0.00071 -0.00026 -0.00097 -1.04841 D23 1.05180 0.00009 -0.00041 -0.00038 -0.00079 1.05101 D24 -3.13437 0.00010 -0.00047 -0.00035 -0.00082 -3.13519 D25 1.07290 -0.00023 -0.00164 -0.00040 -0.00204 1.07086 D26 -3.11105 -0.00021 -0.00134 -0.00052 -0.00186 -3.11291 D27 -1.01403 -0.00019 -0.00140 -0.00049 -0.00189 -1.01592 D28 3.06523 0.00008 -0.00236 0.00229 -0.00007 3.06516 D29 1.00122 -0.00009 -0.00297 0.00220 -0.00077 1.00045 D30 -1.13660 0.00007 -0.00206 0.00208 0.00003 -1.13657 D31 -1.31390 -0.00008 -0.00275 -0.00202 -0.00478 -1.31868 D32 1.95012 -0.00004 -0.00508 0.00251 -0.00257 1.94755 D33 0.80719 -0.00010 -0.00251 -0.00132 -0.00383 0.80336 D34 -2.21197 -0.00006 -0.00483 0.00321 -0.00162 -2.21359 D35 2.86407 0.00005 -0.00188 -0.00200 -0.00388 2.86018 D36 -0.15509 0.00009 -0.00420 0.00253 -0.00168 -0.15677 D37 1.25802 0.00000 -0.01069 0.00763 -0.00305 1.25496 D38 -2.92734 0.00005 -0.00949 0.00711 -0.00239 -2.92973 D39 -0.79968 -0.00003 -0.00996 0.00745 -0.00252 -0.80219 D40 -1.76127 0.00005 -0.01295 0.01215 -0.00080 -1.76207 D41 0.33655 0.00010 -0.01176 0.01163 -0.00013 0.33642 D42 2.46422 0.00002 -0.01223 0.01197 -0.00026 2.46396 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.006474 0.001800 NO RMS Displacement 0.001989 0.001200 NO Predicted change in Energy=-3.648607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933857 -1.012395 -0.428712 2 1 0 -2.187576 -0.869097 -1.479168 3 1 0 -1.608986 -2.042473 -0.284394 4 1 0 -2.828851 -0.847684 0.170718 5 6 0 -0.837241 -0.048937 -0.008141 6 6 0 0.441623 -0.309470 -0.842135 7 1 0 0.204798 -0.085603 -1.888312 8 1 0 0.657432 -1.379127 -0.781049 9 6 0 1.634195 0.463372 -0.402204 10 1 0 0.159202 0.209161 1.641769 11 1 0 1.697334 1.516646 -0.642348 12 6 0 2.805602 -0.206713 0.218299 13 1 0 3.374716 -0.783974 -0.523079 14 1 0 3.494583 0.504406 0.672111 15 1 0 2.494704 -0.925687 0.982275 16 6 0 -1.307083 1.396366 -0.152088 17 1 0 -0.540108 2.092654 0.190170 18 1 0 -1.538507 1.630905 -1.192154 19 1 0 -2.202400 1.555039 0.448077 20 8 0 -0.579125 -0.337376 1.364088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090122 0.000000 3 H 1.089692 1.771740 0.000000 4 H 1.089707 1.770259 1.767122 0.000000 5 C 1.519112 2.158701 2.155480 2.153253 0.000000 6 C 2.511559 2.762550 2.742148 3.465768 1.548843 7 H 2.750131 2.550434 3.113150 3.744783 2.149938 8 H 2.640722 2.973478 2.413161 3.652734 2.144957 9 C 3.861294 4.188229 4.100167 4.686779 2.554554 10 H 3.187474 4.050957 3.450572 3.494191 1.944663 11 H 4.430264 4.635144 4.871058 5.170830 3.045872 12 C 4.850796 5.315259 4.807422 5.670994 3.653283 13 H 5.314324 5.644506 5.145686 6.242569 4.306510 14 H 5.742862 6.229080 5.783417 6.485782 4.419687 15 H 4.648716 5.290147 4.437559 5.385624 3.584895 16 C 2.504296 2.769248 3.454601 2.730521 1.526556 17 H 3.459318 3.777937 4.297323 3.726166 2.171180 18 H 2.779601 2.598784 3.784535 3.108990 2.171527 19 H 2.726278 3.096922 3.718971 2.498489 2.155117 20 O 2.346292 3.309675 2.585626 2.597271 1.425775 6 7 8 9 10 6 C 0.000000 7 H 1.095760 0.000000 8 H 1.092919 1.761850 0.000000 9 C 1.487633 2.133792 2.119527 0.000000 10 H 2.553138 3.542659 2.939547 2.533388 0.000000 11 H 2.225179 2.519383 3.079957 1.082146 3.048369 12 C 2.592967 3.349129 2.643461 1.485339 3.033587 13 H 2.988309 3.521359 2.793634 2.144737 4.001551 14 H 3.503698 4.210293 3.702539 2.148692 3.485997 15 H 2.814842 3.766920 2.586598 2.141669 2.679063 16 C 2.538506 2.737972 3.458074 3.095828 2.603338 17 H 2.792784 3.101576 3.798767 2.780838 2.478652 18 H 2.794366 2.543648 3.748527 3.471771 3.596483 19 H 3.483087 3.734303 4.277700 4.078502 2.968745 20 O 2.431075 3.355001 2.686249 2.942749 0.959654 11 12 13 14 15 11 H 0.000000 12 C 2.222373 0.000000 13 H 2.849682 1.098527 0.000000 14 H 2.445923 1.089188 1.761468 0.000000 15 H 3.039769 1.094185 1.749456 1.772322 0.000000 16 C 3.046529 4.429585 5.177911 4.952867 4.596987 17 H 2.455812 4.059760 4.910148 4.362743 4.352918 18 H 3.284206 4.923160 5.515348 5.484203 5.247009 19 H 4.049497 5.313817 6.125222 5.797382 5.338741 20 O 3.556044 3.575791 4.403829 4.216933 3.152826 16 17 18 19 20 16 C 0.000000 17 H 1.090966 0.000000 18 H 1.091011 1.766588 0.000000 19 H 1.089480 1.766001 1.771121 0.000000 20 O 2.415487 2.699010 3.365847 2.656188 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.981394 -0.924145 -0.474387 2 1 0 -2.255092 -0.653596 -1.494317 3 1 0 -1.669714 -1.968224 -0.460803 4 1 0 -2.860761 -0.820263 0.160737 5 6 0 -0.861126 -0.031943 0.032246 6 6 0 0.395494 -0.208057 -0.855902 7 1 0 0.140037 0.141751 -1.862414 8 1 0 0.595761 -1.280107 -0.927134 9 6 0 1.609108 0.491343 -0.354872 10 1 0 0.174062 0.015020 1.677814 11 1 0 1.683631 1.564793 -0.469733 12 6 0 2.782785 -0.263019 0.154690 13 1 0 3.326906 -0.755349 -0.662810 14 1 0 3.492311 0.380016 0.673735 15 1 0 2.476955 -1.063662 0.834895 16 6 0 -1.311210 1.426222 0.071625 17 1 0 -0.526319 2.066787 0.476385 18 1 0 -1.560970 1.785828 -0.927678 19 1 0 -2.190979 1.524025 0.706769 20 8 0 -0.578472 -0.484928 1.354269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2397001 1.5805841 1.5375475 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 328.6577484829 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 = 328.6453872144 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.07D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000575 -0.000225 -0.000034 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -311.661343171 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 6 -0.000192904 -0.000003533 -0.000287283 2 1 -0.000080185 -0.000048639 -0.000089030 3 1 0.000042912 0.000015287 0.000019388 4 1 -0.000039865 -0.000014932 0.000018383 5 6 -0.000147575 -0.000303681 0.000815024 6 6 0.000286460 -0.000008213 -0.000204294 7 1 -0.000140430 0.000046819 -0.000070016 8 1 -0.000119797 0.000111290 0.000040378 9 6 -0.000102898 -0.000323296 0.000529784 10 1 0.000216290 0.000168645 0.000238055 11 1 -0.000001789 0.000075351 -0.000171030 12 6 -0.000071735 0.000109724 -0.000122198 13 1 0.000183456 -0.000011102 -0.000039919 14 1 0.000048445 0.000025834 0.000040567 15 1 -0.000099199 0.000037714 -0.000014000 16 6 0.000045985 0.000076422 -0.000224886 17 1 0.000087329 0.000009919 0.000043785 18 1 -0.000002778 0.000014386 -0.000037978 19 1 -0.000033912 -0.000018490 0.000040994 20 8 0.000122192 0.000040494 -0.000525725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815024 RMS 0.000187553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331566 RMS 0.000108373 Search for a local minimum. Step number 18 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 15 16 17 18 DE= -5.03D-06 DEPred=-3.65D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 1.4142D-01 3.3579D-02 Trust test= 1.38D+00 RLast= 1.12D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 0 -1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00105 0.00287 0.00361 0.00423 Eigenvalues --- 0.00672 0.00724 0.03910 0.04201 0.05434 Eigenvalues --- 0.05500 0.05601 0.05616 0.05694 0.06861 Eigenvalues --- 0.07033 0.07204 0.07701 0.10435 0.13061 Eigenvalues --- 0.15541 0.15674 0.15958 0.15988 0.16000 Eigenvalues --- 0.16006 0.16026 0.16041 0.16146 0.16453 Eigenvalues --- 0.16733 0.17237 0.18020 0.22836 0.24853 Eigenvalues --- 0.28335 0.28648 0.31489 0.32960 0.32994 Eigenvalues --- 0.33378 0.33790 0.33898 0.34065 0.34100 Eigenvalues --- 0.34133 0.34183 0.34208 0.34636 0.35230 Eigenvalues --- 0.36064 0.37262 0.40422 0.53619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.43097497D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85515 -0.67266 -0.04039 -0.14210 Iteration 1 RMS(Cart)= 0.01322358 RMS(Int)= 0.00009651 Iteration 2 RMS(Cart)= 0.00014448 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 0.00010 0.00006 -0.00002 0.00003 2.06007 R2 2.05922 0.00000 -0.00009 0.00006 -0.00003 2.05919 R3 2.05925 0.00004 -0.00002 -0.00001 -0.00002 2.05923 R4 2.87070 0.00032 0.00068 -0.00014 0.00055 2.87125 R5 2.92689 -0.00002 0.00059 -0.00005 0.00054 2.92743 R6 2.88477 0.00006 0.00044 -0.00014 0.00030 2.88507 R7 2.69432 -0.00026 0.00057 -0.00074 -0.00017 2.69415 R8 2.07069 0.00011 0.00000 -0.00033 -0.00033 2.07035 R9 2.06532 -0.00013 -0.00011 0.00008 -0.00003 2.06529 R10 2.81122 -0.00001 0.00024 0.00015 0.00040 2.81161 R11 2.04496 0.00011 0.00011 0.00003 0.00014 2.04510 R12 2.80688 -0.00008 0.00007 -0.00013 -0.00006 2.80683 R13 1.81348 0.00033 0.00016 0.00005 0.00021 1.81370 R14 2.07592 0.00013 0.00006 0.00043 0.00049 2.07640 R15 2.05827 0.00006 -0.00002 0.00016 0.00014 2.05841 R16 2.06771 -0.00001 -0.00016 -0.00052 -0.00068 2.06703 R17 2.06163 0.00008 -0.00007 0.00012 0.00006 2.06168 R18 2.06171 0.00004 -0.00002 0.00001 -0.00001 2.06170 R19 2.05882 0.00005 -0.00002 0.00002 0.00000 2.05882 A1 1.89787 -0.00002 -0.00019 -0.00006 -0.00026 1.89761 A2 1.89552 -0.00005 -0.00020 0.00012 -0.00008 1.89544 A3 1.92989 0.00014 0.00047 -0.00021 0.00026 1.93015 A4 1.89114 0.00001 -0.00015 0.00010 -0.00006 1.89108 A5 1.92586 -0.00010 -0.00019 -0.00009 -0.00028 1.92558 A6 1.92275 0.00002 0.00025 0.00015 0.00039 1.92315 A7 1.91802 0.00006 0.00019 0.00025 0.00044 1.91846 A8 1.93070 -0.00004 -0.00040 0.00021 -0.00020 1.93050 A9 1.84298 0.00015 0.00072 0.00017 0.00089 1.84387 A10 1.94187 -0.00009 -0.00002 -0.00048 -0.00051 1.94136 A11 1.91212 -0.00013 -0.00051 -0.00053 -0.00105 1.91107 A12 1.91560 0.00006 0.00006 0.00043 0.00048 1.91608 A13 1.87683 0.00002 0.00062 0.00046 0.00108 1.87791 A14 1.87295 0.00000 -0.00016 -0.00060 -0.00076 1.87219 A15 1.99906 -0.00033 -0.00011 -0.00140 -0.00150 1.99756 A16 1.87129 -0.00001 -0.00014 0.00060 0.00046 1.87175 A17 1.92780 0.00017 0.00001 0.00071 0.00072 1.92852 A18 1.91095 0.00016 -0.00022 0.00031 0.00010 1.91104 A19 2.07922 -0.00023 -0.00020 -0.00046 -0.00067 2.07854 A20 2.11928 0.00031 -0.00025 0.00028 0.00002 2.11930 A21 2.07806 -0.00009 0.00013 0.00006 0.00018 2.07824 A22 1.94304 0.00017 0.00019 0.00051 0.00070 1.94374 A23 1.95885 0.00001 0.00030 0.00015 0.00045 1.95930 A24 1.94339 -0.00017 -0.00055 -0.00116 -0.00171 1.94168 A25 1.87189 -0.00009 -0.00019 -0.00135 -0.00154 1.87035 A26 1.84744 0.00005 0.00007 0.00088 0.00095 1.84839 A27 1.89423 0.00004 0.00018 0.00102 0.00120 1.89543 A28 1.93724 -0.00008 0.00017 -0.00024 -0.00006 1.93718 A29 1.93768 0.00003 0.00024 -0.00013 0.00010 1.93779 A30 1.91651 -0.00003 0.00019 0.00018 0.00037 1.91689 A31 1.88703 0.00003 -0.00016 -0.00024 -0.00040 1.88663 A32 1.88805 0.00004 -0.00022 0.00037 0.00015 1.88820 A33 1.89602 0.00002 -0.00024 0.00007 -0.00017 1.89585 A34 1.87817 0.00025 0.00115 -0.00064 0.00051 1.87868 D1 -1.06806 0.00003 0.00024 0.00176 0.00201 -1.06606 D2 1.08294 -0.00007 0.00008 0.00146 0.00153 1.08448 D3 -3.12882 0.00007 0.00035 0.00217 0.00252 -3.12630 D4 1.03230 0.00003 0.00019 0.00149 0.00168 1.03398 D5 -3.09988 -0.00007 0.00002 0.00119 0.00120 -3.09868 D6 -1.02845 0.00007 0.00029 0.00190 0.00219 -1.02626 D7 3.11970 -0.00001 0.00003 0.00165 0.00168 3.12139 D8 -1.01247 -0.00010 -0.00014 0.00135 0.00121 -1.01126 D9 1.05895 0.00003 0.00014 0.00206 0.00220 1.06115 D10 1.11672 -0.00007 -0.00104 -0.00020 -0.00124 1.11548 D11 -0.89153 -0.00007 -0.00109 -0.00083 -0.00192 -0.89345 D12 -3.01675 -0.00006 -0.00063 0.00011 -0.00051 -3.01726 D13 -1.02772 0.00000 -0.00064 -0.00030 -0.00095 -1.02867 D14 -3.03597 0.00000 -0.00070 -0.00093 -0.00163 -3.03760 D15 1.12200 0.00001 -0.00023 0.00001 -0.00022 1.12178 D16 3.13417 0.00007 -0.00035 -0.00016 -0.00052 3.13365 D17 1.12592 0.00007 -0.00041 -0.00079 -0.00121 1.12472 D18 -0.99930 0.00008 0.00005 0.00015 0.00020 -0.99909 D19 3.09764 0.00006 -0.00056 0.00239 0.00184 3.09948 D20 -1.08613 0.00006 -0.00049 0.00185 0.00136 -1.08478 D21 1.01086 0.00008 -0.00051 0.00196 0.00145 1.01231 D22 -1.04841 0.00005 -0.00061 0.00252 0.00191 -1.04650 D23 1.05101 0.00005 -0.00054 0.00197 0.00143 1.05244 D24 -3.13519 0.00007 -0.00057 0.00209 0.00152 -3.13367 D25 1.07086 -0.00013 -0.00123 0.00182 0.00059 1.07145 D26 -3.11291 -0.00013 -0.00116 0.00127 0.00011 -3.11281 D27 -1.01592 -0.00011 -0.00118 0.00138 0.00020 -1.01572 D28 3.06516 0.00004 0.00007 0.00493 0.00500 3.07016 D29 1.00045 -0.00005 -0.00029 0.00481 0.00452 1.00497 D30 -1.13657 0.00010 0.00003 0.00549 0.00552 -1.13105 D31 -1.31868 -0.00003 -0.00242 -0.02634 -0.02875 -1.34744 D32 1.94755 -0.00001 0.00083 -0.02515 -0.02432 1.92323 D33 0.80336 -0.00012 -0.00167 -0.02620 -0.02787 0.77549 D34 -2.21359 -0.00009 0.00157 -0.02501 -0.02344 -2.23703 D35 2.86018 0.00007 -0.00197 -0.02485 -0.02681 2.83337 D36 -0.15677 0.00009 0.00127 -0.02366 -0.02238 -0.17915 D37 1.25496 0.00003 0.00184 0.02418 0.02601 1.28098 D38 -2.92973 0.00004 0.00193 0.02291 0.02485 -2.90488 D39 -0.80219 -0.00002 0.00198 0.02350 0.02548 -0.77671 D40 -1.76207 0.00006 0.00510 0.02541 0.03050 -1.73157 D41 0.33642 0.00007 0.00519 0.02414 0.02933 0.36576 D42 2.46396 0.00001 0.00524 0.02473 0.02997 2.49393 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.062569 0.001800 NO RMS Displacement 0.013234 0.001200 NO Predicted change in Energy=-5.691672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933751 -1.012419 -0.426446 2 1 0 -2.192143 -0.867719 -1.475588 3 1 0 -1.609141 -2.042967 -0.285044 4 1 0 -2.825958 -0.847873 0.177150 5 6 0 -0.833872 -0.050655 -0.009481 6 6 0 0.440591 -0.309371 -0.851272 7 1 0 0.198970 -0.084014 -1.895848 8 1 0 0.656771 -1.379056 -0.792255 9 6 0 1.634618 0.463342 -0.414362 10 1 0 0.170691 0.206302 1.636079 11 1 0 1.707801 1.511041 -0.675458 12 6 0 2.796560 -0.203556 0.226947 13 1 0 3.383714 -0.775719 -0.504631 14 1 0 3.473904 0.508847 0.696183 15 1 0 2.472234 -0.925781 0.981706 16 6 0 -1.303609 1.395415 -0.147626 17 1 0 -0.533583 2.090471 0.190353 18 1 0 -1.541826 1.632161 -1.185652 19 1 0 -2.194730 1.554061 0.458756 20 8 0 -0.566784 -0.342498 1.360214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090140 0.000000 3 H 1.089677 1.771579 0.000000 4 H 1.089696 1.770215 1.767065 0.000000 5 C 1.519402 2.159158 2.155524 2.153785 0.000000 6 C 2.512420 2.762754 2.743606 3.466696 1.549130 7 H 2.751287 2.551124 3.114716 3.745797 2.150874 8 H 2.641787 2.974007 2.415036 3.653943 2.144621 9 C 3.861511 4.188319 4.101254 4.686780 2.553736 10 H 3.188725 4.052034 3.452207 3.495664 1.945004 11 H 4.437426 4.637700 4.877038 5.181349 3.056554 12 C 4.843245 5.312898 4.801642 5.659534 3.641334 13 H 5.323304 5.660512 5.155845 6.247404 4.308007 14 H 5.728636 6.222187 5.771647 6.465164 4.400903 15 H 4.626349 5.272388 4.417056 5.359498 3.560708 16 C 2.504493 2.770334 3.454664 2.730452 1.526714 17 H 3.459601 3.778501 4.297458 3.726798 2.171297 18 H 2.779173 2.599303 3.784467 3.107538 2.171739 19 H 2.727364 3.099470 3.719511 2.499407 2.155526 20 O 2.347242 3.310502 2.585533 2.599790 1.425684 6 7 8 9 10 6 C 0.000000 7 H 1.095585 0.000000 8 H 1.092905 1.761997 0.000000 9 C 1.487842 2.134357 2.119768 0.000000 10 H 2.554541 3.543951 2.940482 2.532481 0.000000 11 H 2.225001 2.511995 3.077493 1.082220 3.067287 12 C 2.593133 3.356787 2.645613 1.485308 3.008126 13 H 2.999935 3.543519 2.807661 2.145404 3.983782 14 H 3.502154 4.218448 3.703493 2.149036 3.447630 15 H 2.804878 3.762528 2.578430 2.140157 2.647058 16 C 2.538434 2.739112 3.457791 3.094040 2.601760 17 H 2.791638 3.101170 3.797378 2.777467 2.477139 18 H 2.794877 2.545586 3.749135 3.471429 3.595546 19 H 3.483313 3.735940 4.277763 4.076261 2.966102 20 O 2.430345 3.354868 2.684150 2.940182 0.959767 11 12 13 14 15 11 H 0.000000 12 C 2.222515 0.000000 13 H 2.840270 1.098785 0.000000 14 H 2.450493 1.089264 1.760738 0.000000 15 H 3.044446 1.093827 1.750004 1.772858 0.000000 16 C 3.059504 4.416831 5.178056 4.931799 4.573875 17 H 2.471673 4.043977 4.903393 4.337897 4.331161 18 H 3.291663 4.918016 5.524728 5.473636 5.230028 19 H 4.064239 5.296784 6.121685 5.769077 5.310711 20 O 3.571177 3.551856 4.389962 4.182450 3.117551 16 17 18 19 20 16 C 0.000000 17 H 1.090996 0.000000 18 H 1.091006 1.766350 0.000000 19 H 1.089479 1.766122 1.771006 0.000000 20 O 2.415955 2.699818 3.366218 2.657023 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.984397 -0.915077 -0.480170 2 1 0 -2.263523 -0.630003 -1.494678 3 1 0 -1.674572 -1.959775 -0.483077 4 1 0 -2.859983 -0.818686 0.161310 5 6 0 -0.859068 -0.032221 0.032451 6 6 0 0.391697 -0.196056 -0.866741 7 1 0 0.130830 0.168127 -1.866553 8 1 0 0.590627 -1.267173 -0.953792 9 6 0 1.608315 0.495451 -0.361436 10 1 0 0.186137 -0.008200 1.672576 11 1 0 1.693758 1.567241 -0.484578 12 6 0 2.772542 -0.266428 0.158426 13 1 0 3.333307 -0.745690 -0.655931 14 1 0 3.472360 0.368384 0.700425 15 1 0 2.452658 -1.076962 0.819612 16 6 0 -1.306713 1.425982 0.096608 17 1 0 -0.517469 2.059546 0.503995 18 1 0 -1.563836 1.800544 -0.895301 19 1 0 -2.181253 1.516142 0.740050 20 8 0 -0.566661 -0.505425 1.345139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2336238 1.5860037 1.5427560 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 328.7848247268 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 = 328.7724446405 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.08D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006669 -0.000921 0.000512 Ang= -0.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -311.661351128 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 6 -0.000022613 -0.000006760 -0.000172031 2 1 -0.000045889 -0.000003852 -0.000067656 3 1 0.000041907 -0.000011023 0.000022115 4 1 -0.000027378 0.000004078 0.000042762 5 6 -0.000179107 -0.000206952 0.000620478 6 6 0.000317626 0.000045321 -0.000184851 7 1 -0.000134676 0.000094076 -0.000002614 8 1 -0.000127174 0.000052395 0.000041380 9 6 -0.000122417 -0.000290000 0.000189984 10 1 0.000065097 0.000119011 0.000147845 11 1 0.000029175 0.000051266 -0.000063631 12 6 -0.000075265 0.000072325 -0.000209351 13 1 0.000079079 0.000016796 -0.000001350 14 1 0.000030202 0.000064575 0.000078877 15 1 0.000036064 -0.000045859 0.000089127 16 6 0.000071297 0.000053989 -0.000176802 17 1 0.000117391 -0.000019586 0.000054794 18 1 -0.000003159 -0.000023156 -0.000049089 19 1 -0.000041303 -0.000044899 0.000052953 20 8 -0.000008856 0.000078253 -0.000412941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620478 RMS 0.000141183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358740 RMS 0.000080681 Search for a local minimum. Step number 19 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 15 16 17 18 19 DE= -7.96D-06 DEPred=-5.69D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 1.4142D-01 2.8061D-01 Trust test= 1.40D+00 RLast= 9.35D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 0 -1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00067 0.00287 0.00360 0.00430 Eigenvalues --- 0.00684 0.00739 0.03837 0.04289 0.05448 Eigenvalues --- 0.05494 0.05598 0.05614 0.05693 0.06895 Eigenvalues --- 0.07075 0.07171 0.07629 0.10435 0.13099 Eigenvalues --- 0.15176 0.15744 0.15948 0.15983 0.16003 Eigenvalues --- 0.16007 0.16022 0.16050 0.16128 0.16366 Eigenvalues --- 0.16560 0.17642 0.19560 0.22494 0.24841 Eigenvalues --- 0.28073 0.28909 0.31401 0.32968 0.32974 Eigenvalues --- 0.33327 0.33809 0.33925 0.34079 0.34125 Eigenvalues --- 0.34153 0.34197 0.34237 0.34725 0.34913 Eigenvalues --- 0.36325 0.36554 0.37979 0.53427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.56532830D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37467 0.74622 -0.33184 -0.07965 -0.70940 Iteration 1 RMS(Cart)= 0.01101315 RMS(Int)= 0.00014822 Iteration 2 RMS(Cart)= 0.00015309 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06007 0.00008 -0.00006 0.00014 0.00007 2.06014 R2 2.05919 0.00003 -0.00001 0.00012 0.00011 2.05930 R3 2.05923 0.00005 -0.00010 0.00017 0.00007 2.05929 R4 2.87125 0.00010 0.00029 0.00020 0.00049 2.87174 R5 2.92743 0.00005 -0.00002 0.00054 0.00052 2.92795 R6 2.88507 -0.00007 0.00022 0.00016 0.00038 2.88545 R7 2.69415 -0.00028 0.00013 -0.00136 -0.00123 2.69292 R8 2.07035 0.00005 -0.00002 0.00012 0.00010 2.07045 R9 2.06529 -0.00007 0.00017 -0.00017 -0.00001 2.06528 R10 2.81161 -0.00006 0.00021 -0.00005 0.00016 2.81178 R11 2.04510 0.00007 0.00000 0.00026 0.00026 2.04536 R12 2.80683 -0.00001 0.00014 -0.00018 -0.00005 2.80678 R13 1.81370 0.00016 -0.00019 0.00033 0.00013 1.81383 R14 2.07640 0.00003 0.00044 0.00015 0.00059 2.07699 R15 2.05841 0.00010 0.00009 0.00036 0.00045 2.05886 R16 2.06703 0.00008 -0.00077 0.00010 -0.00067 2.06637 R17 2.06168 0.00009 0.00000 0.00021 0.00021 2.06190 R18 2.06170 0.00004 -0.00004 0.00008 0.00004 2.06174 R19 2.05882 0.00006 -0.00011 0.00020 0.00009 2.05891 A1 1.89761 0.00001 -0.00028 0.00019 -0.00009 1.89752 A2 1.89544 -0.00001 0.00002 0.00009 0.00011 1.89555 A3 1.93015 0.00006 0.00006 0.00010 0.00016 1.93031 A4 1.89108 0.00002 -0.00002 -0.00004 -0.00006 1.89102 A5 1.92558 -0.00007 -0.00011 -0.00027 -0.00038 1.92520 A6 1.92315 -0.00002 0.00034 -0.00007 0.00027 1.92341 A7 1.91846 -0.00002 0.00000 -0.00022 -0.00022 1.91824 A8 1.93050 0.00008 -0.00015 0.00004 -0.00011 1.93039 A9 1.84387 0.00004 -0.00022 0.00077 0.00055 1.84442 A10 1.94136 -0.00013 0.00018 -0.00113 -0.00094 1.94042 A11 1.91107 0.00005 -0.00002 0.00025 0.00023 1.91130 A12 1.91608 -0.00002 0.00019 0.00039 0.00058 1.91666 A13 1.87791 -0.00010 0.00042 -0.00079 -0.00036 1.87754 A14 1.87219 -0.00005 -0.00010 -0.00028 -0.00038 1.87181 A15 1.99756 -0.00006 0.00034 -0.00080 -0.00046 1.99710 A16 1.87175 0.00004 -0.00049 0.00058 0.00009 1.87185 A17 1.92852 0.00008 0.00004 0.00033 0.00037 1.92889 A18 1.91104 0.00009 -0.00027 0.00100 0.00073 1.91177 A19 2.07854 -0.00017 -0.00013 -0.00098 -0.00116 2.07738 A20 2.11930 0.00036 0.00003 0.00157 0.00156 2.12086 A21 2.07824 -0.00018 -0.00052 -0.00106 -0.00163 2.07661 A22 1.94374 0.00007 0.00031 0.00062 0.00094 1.94468 A23 1.95930 -0.00006 0.00018 -0.00049 -0.00031 1.95899 A24 1.94168 0.00009 -0.00073 0.00022 -0.00051 1.94117 A25 1.87035 -0.00002 -0.00163 -0.00057 -0.00220 1.86815 A26 1.84839 -0.00002 0.00079 0.00063 0.00141 1.84980 A27 1.89543 -0.00005 0.00110 -0.00039 0.00071 1.89615 A28 1.93718 -0.00012 0.00016 -0.00057 -0.00041 1.93677 A29 1.93779 -0.00001 0.00011 -0.00005 0.00006 1.93784 A30 1.91689 -0.00005 0.00033 -0.00029 0.00004 1.91692 A31 1.88663 0.00007 -0.00065 0.00053 -0.00012 1.88651 A32 1.88820 0.00008 0.00011 0.00012 0.00023 1.88843 A33 1.89585 0.00005 -0.00007 0.00029 0.00022 1.89607 A34 1.87868 0.00015 0.00060 0.00050 0.00111 1.87978 D1 -1.06606 0.00006 0.00239 -0.00022 0.00217 -1.06389 D2 1.08448 -0.00006 0.00252 -0.00177 0.00075 1.08523 D3 -3.12630 -0.00001 0.00254 -0.00084 0.00170 -3.12460 D4 1.03398 0.00007 0.00200 -0.00010 0.00190 1.03588 D5 -3.09868 -0.00005 0.00213 -0.00164 0.00048 -3.09819 D6 -1.02626 0.00000 0.00215 -0.00071 0.00144 -1.02483 D7 3.12139 0.00005 0.00211 -0.00036 0.00176 3.12314 D8 -1.01126 -0.00008 0.00224 -0.00191 0.00034 -1.01093 D9 1.06115 -0.00003 0.00226 -0.00097 0.00129 1.06244 D10 1.11548 -0.00001 -0.00440 0.00192 -0.00248 1.11300 D11 -0.89345 0.00001 -0.00399 0.00177 -0.00222 -0.89567 D12 -3.01726 -0.00003 -0.00380 0.00122 -0.00258 -3.01984 D13 -1.02867 -0.00001 -0.00434 0.00279 -0.00155 -1.03022 D14 -3.03760 0.00001 -0.00393 0.00264 -0.00129 -3.03889 D15 1.12178 -0.00003 -0.00373 0.00209 -0.00165 1.12013 D16 3.13365 0.00005 -0.00468 0.00287 -0.00181 3.13184 D17 1.12472 0.00008 -0.00427 0.00272 -0.00155 1.12317 D18 -0.99909 0.00003 -0.00408 0.00217 -0.00191 -1.00100 D19 3.09948 0.00004 0.00109 0.00005 0.00114 3.10062 D20 -1.08478 0.00004 0.00045 0.00030 0.00075 -1.08403 D21 1.01231 0.00006 0.00065 0.00045 0.00109 1.01340 D22 -1.04650 -0.00002 0.00111 -0.00099 0.00013 -1.04637 D23 1.05244 -0.00002 0.00047 -0.00073 -0.00026 1.05218 D24 -3.13367 0.00000 0.00067 -0.00059 0.00008 -3.13359 D25 1.07145 -0.00004 0.00134 -0.00115 0.00019 1.07163 D26 -3.11281 -0.00004 0.00069 -0.00089 -0.00020 -3.11301 D27 -1.01572 -0.00003 0.00089 -0.00075 0.00014 -1.01559 D28 3.07016 0.00002 0.00926 -0.00047 0.00879 3.07895 D29 1.00497 0.00000 0.00940 -0.00077 0.00863 1.01361 D30 -1.13105 0.00013 0.00906 0.00022 0.00928 -1.12177 D31 -1.34744 0.00003 -0.01381 0.00250 -0.01131 -1.35874 D32 1.92323 0.00005 -0.00748 0.00690 -0.00058 1.92265 D33 0.77549 -0.00009 -0.01298 0.00115 -0.01183 0.76367 D34 -2.23703 -0.00007 -0.00664 0.00555 -0.00110 -2.23813 D35 2.83337 0.00007 -0.01371 0.00267 -0.01105 2.82232 D36 -0.17915 0.00008 -0.00738 0.00706 -0.00032 -0.17947 D37 1.28098 0.00005 0.02390 0.00937 0.03327 1.31425 D38 -2.90488 0.00003 0.02215 0.00874 0.03089 -2.87399 D39 -0.77671 -0.00002 0.02318 0.00804 0.03123 -0.74549 D40 -1.73157 0.00006 0.03020 0.01376 0.04396 -1.68760 D41 0.36576 0.00004 0.02845 0.01313 0.04158 0.40734 D42 2.49393 -0.00001 0.02948 0.01243 0.04192 2.53584 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.050550 0.001800 NO RMS Displacement 0.011013 0.001200 NO Predicted change in Energy=-5.393623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936023 -1.011506 -0.424614 2 1 0 -2.193222 -0.867880 -1.474238 3 1 0 -1.613353 -2.042489 -0.281506 4 1 0 -2.828464 -0.844590 0.178048 5 6 0 -0.834225 -0.051414 -0.007926 6 6 0 0.439531 -0.312398 -0.850597 7 1 0 0.196600 -0.088915 -1.895325 8 1 0 0.654828 -1.382147 -0.789633 9 6 0 1.633981 0.461108 -0.415962 10 1 0 0.166289 0.210438 1.639585 11 1 0 1.711024 1.505668 -0.688837 12 6 0 2.797030 -0.202475 0.226718 13 1 0 3.404197 -0.748969 -0.508609 14 1 0 3.457608 0.509879 0.719873 15 1 0 2.473010 -0.944996 0.961129 16 6 0 -1.301191 1.395611 -0.147688 17 1 0 -0.529216 2.089278 0.189062 18 1 0 -1.539198 1.631667 -1.185941 19 1 0 -2.191697 1.556872 0.458994 20 8 0 -0.567054 -0.342728 1.361189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090179 0.000000 3 H 1.089734 1.771599 0.000000 4 H 1.089731 1.770345 1.767101 0.000000 5 C 1.519659 2.159528 2.155520 2.154229 0.000000 6 C 2.512662 2.762042 2.744342 3.467150 1.549406 7 H 2.749954 2.548597 3.113967 3.744453 2.150880 8 H 2.642559 2.973977 2.416380 3.654955 2.144573 9 C 3.861813 4.187319 4.102592 4.687335 2.553667 10 H 3.189636 4.052895 3.454475 3.495386 1.945222 11 H 4.439249 4.636132 4.879224 5.184800 3.060463 12 C 4.845674 5.314003 4.805770 5.662231 3.641962 13 H 5.347329 5.681344 5.186577 6.271101 4.324521 14 H 5.719765 6.216448 5.764720 6.453128 4.389142 15 H 4.622151 5.264094 4.409876 5.359937 3.560247 16 C 2.504778 2.771073 3.454835 2.730781 1.526916 17 H 3.459851 3.778924 4.297475 3.727499 2.171266 18 H 2.779110 2.599730 3.784564 3.107172 2.171974 19 H 2.728131 3.101098 3.719976 2.500285 2.155766 20 O 2.347431 3.310567 2.585030 2.601089 1.425033 6 7 8 9 10 6 C 0.000000 7 H 1.095636 0.000000 8 H 1.092901 1.762094 0.000000 9 C 1.487928 2.134738 2.120368 0.000000 10 H 2.559106 3.547693 2.945522 2.538155 0.000000 11 H 2.224461 2.508345 3.076555 1.082359 3.079834 12 C 2.594320 3.358304 2.648325 1.485283 3.014546 13 H 3.016089 3.556309 2.835299 2.146284 4.002405 14 H 3.500186 4.222795 3.703235 2.148980 3.430498 15 H 2.795992 3.751567 2.561652 2.139504 2.667638 16 C 2.538008 2.738874 3.457462 3.092006 2.598553 17 H 2.790592 3.100969 3.796129 2.774241 2.473415 18 H 2.794139 2.544921 3.748851 3.468738 3.593352 19 H 3.483182 3.735692 4.277804 4.074562 2.960875 20 O 2.430253 3.354470 2.683174 2.940914 0.959838 11 12 13 14 15 11 H 0.000000 12 C 2.221577 0.000000 13 H 2.825368 1.099097 0.000000 14 H 2.454917 1.089502 1.759750 0.000000 15 H 3.051027 1.093474 1.750905 1.773217 0.000000 16 C 3.062417 4.414689 5.183644 4.917657 4.577391 17 H 2.475880 4.039488 4.900421 4.320998 4.337772 18 H 3.290431 4.915543 5.528414 5.464303 5.229428 19 H 4.068337 5.294965 6.129207 5.751425 5.317045 20 O 3.578940 3.552993 4.408175 4.163667 3.124862 16 17 18 19 20 16 C 0.000000 17 H 1.091110 0.000000 18 H 1.091027 1.766383 0.000000 19 H 1.089526 1.766398 1.771203 0.000000 20 O 2.416089 2.699993 3.366180 2.657423 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.986618 -0.911881 -0.481761 2 1 0 -2.263846 -0.625297 -1.496406 3 1 0 -1.679210 -1.957351 -0.485270 4 1 0 -2.862745 -0.814098 0.158827 5 6 0 -0.859276 -0.032432 0.033057 6 6 0 0.391170 -0.196878 -0.866944 7 1 0 0.129722 0.167970 -1.866418 8 1 0 0.588788 -1.268195 -0.954462 9 6 0 1.608217 0.493926 -0.361455 10 1 0 0.181058 -0.008140 1.676530 11 1 0 1.697802 1.564372 -0.494201 12 6 0 2.772961 -0.266661 0.159066 13 1 0 3.354349 -0.718631 -0.656853 14 1 0 3.456525 0.363526 0.727060 15 1 0 2.451801 -1.095985 0.795276 16 6 0 -1.303498 1.426955 0.098849 17 1 0 -0.512287 2.057931 0.506740 18 1 0 -1.559662 1.803323 -0.892648 19 1 0 -2.177703 1.518568 0.742619 20 8 0 -0.567791 -0.508270 1.344290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2335254 1.5854747 1.5424552 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 328.7588350315 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 = 328.7464625689 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.08D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000977 0.000151 0.000334 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -311.661356425 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 6 0.000090147 -0.000022037 -0.000079077 2 1 -0.000026517 0.000012745 -0.000027132 3 1 0.000018408 0.000005083 0.000010935 4 1 0.000001357 0.000014874 0.000036049 5 6 -0.000223061 -0.000024492 0.000169807 6 6 0.000250398 0.000016337 -0.000146714 7 1 -0.000072386 0.000096262 0.000048922 8 1 -0.000093252 0.000055024 0.000055279 9 6 -0.000077062 -0.000267522 -0.000001847 10 1 0.000049997 0.000040270 0.000019658 11 1 0.000011002 0.000041798 0.000017863 12 6 -0.000033314 0.000005578 -0.000241502 13 1 -0.000030959 0.000052648 0.000033185 14 1 -0.000007779 0.000056542 0.000084659 15 1 0.000054986 -0.000022912 0.000133270 16 6 0.000094637 0.000005665 -0.000077685 17 1 0.000062767 -0.000040829 0.000039910 18 1 -0.000009433 -0.000037814 -0.000020110 19 1 -0.000029395 -0.000033815 0.000027030 20 8 -0.000030542 0.000046593 -0.000082499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267522 RMS 0.000084741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267279 RMS 0.000057525 Search for a local minimum. Step number 20 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 15 16 17 18 19 20 DE= -5.30D-06 DEPred=-5.39D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 9.57D-02 DXNew= 2.3784D-01 2.8719D-01 Trust test= 9.82D-01 RLast= 9.57D-02 DXMaxT set to 2.38D-01 ITU= 1 1 1 1 -1 0 -1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00077 0.00287 0.00367 0.00450 Eigenvalues --- 0.00702 0.00750 0.03826 0.04259 0.05459 Eigenvalues --- 0.05500 0.05595 0.05622 0.05692 0.06879 Eigenvalues --- 0.07047 0.07202 0.07494 0.10111 0.13092 Eigenvalues --- 0.15229 0.15723 0.15952 0.15980 0.16003 Eigenvalues --- 0.16012 0.16021 0.16041 0.16173 0.16345 Eigenvalues --- 0.16521 0.17582 0.19346 0.21943 0.24192 Eigenvalues --- 0.28226 0.29216 0.31416 0.32970 0.32985 Eigenvalues --- 0.33314 0.33808 0.33958 0.34087 0.34127 Eigenvalues --- 0.34181 0.34199 0.34272 0.34760 0.35255 Eigenvalues --- 0.35602 0.36179 0.37930 0.53039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.88504373D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10974 -0.03620 -0.28371 0.16988 0.04028 Iteration 1 RMS(Cart)= 0.00309516 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06014 0.00003 0.00000 0.00006 0.00005 2.06019 R2 2.05930 0.00000 0.00005 -0.00002 0.00003 2.05933 R3 2.05929 0.00002 0.00002 0.00004 0.00006 2.05936 R4 2.87174 -0.00005 -0.00004 -0.00009 -0.00014 2.87160 R5 2.92795 0.00001 0.00011 0.00036 0.00047 2.92842 R6 2.88545 -0.00013 0.00000 -0.00015 -0.00015 2.88531 R7 2.69292 -0.00007 -0.00040 -0.00013 -0.00053 2.69239 R8 2.07045 -0.00001 -0.00003 -0.00008 -0.00011 2.07034 R9 2.06528 -0.00007 0.00006 -0.00018 -0.00011 2.06517 R10 2.81178 -0.00013 -0.00004 -0.00026 -0.00029 2.81148 R11 2.04536 0.00004 -0.00001 0.00010 0.00010 2.04546 R12 2.80678 -0.00005 0.00003 -0.00016 -0.00013 2.80665 R13 1.81383 0.00007 -0.00005 0.00013 0.00008 1.81391 R14 2.07699 -0.00007 0.00010 -0.00017 -0.00007 2.07692 R15 2.05886 0.00007 0.00007 0.00015 0.00022 2.05908 R16 2.06637 0.00009 -0.00004 0.00013 0.00009 2.06646 R17 2.06190 0.00003 0.00008 0.00001 0.00009 2.06199 R18 2.06174 0.00001 0.00001 0.00000 0.00001 2.06175 R19 2.05891 0.00003 0.00002 0.00007 0.00009 2.05900 A1 1.89752 0.00001 0.00000 0.00014 0.00014 1.89766 A2 1.89555 0.00001 0.00007 0.00001 0.00008 1.89563 A3 1.93031 0.00003 -0.00010 0.00017 0.00007 1.93038 A4 1.89102 0.00002 0.00002 -0.00002 0.00000 1.89102 A5 1.92520 -0.00003 -0.00003 -0.00007 -0.00010 1.92510 A6 1.92341 -0.00004 0.00004 -0.00023 -0.00020 1.92322 A7 1.91824 -0.00002 -0.00013 -0.00006 -0.00019 1.91805 A8 1.93039 0.00007 0.00010 0.00023 0.00033 1.93072 A9 1.84442 0.00002 -0.00011 0.00040 0.00028 1.84470 A10 1.94042 -0.00007 -0.00024 -0.00045 -0.00069 1.93973 A11 1.91130 0.00003 0.00029 -0.00007 0.00022 1.91152 A12 1.91666 -0.00002 0.00010 -0.00001 0.00009 1.91675 A13 1.87754 -0.00005 -0.00028 -0.00034 -0.00062 1.87693 A14 1.87181 -0.00004 -0.00008 -0.00024 -0.00032 1.87149 A15 1.99710 -0.00007 0.00005 -0.00056 -0.00051 1.99659 A16 1.87185 0.00005 0.00008 0.00066 0.00074 1.87259 A17 1.92889 0.00004 0.00008 0.00005 0.00013 1.92902 A18 1.91177 0.00008 0.00014 0.00049 0.00063 1.91241 A19 2.07738 -0.00011 -0.00003 -0.00042 -0.00044 2.07695 A20 2.12086 0.00027 0.00024 0.00103 0.00129 2.12214 A21 2.07661 -0.00015 -0.00020 -0.00044 -0.00062 2.07599 A22 1.94468 0.00000 0.00007 0.00019 0.00026 1.94493 A23 1.95899 -0.00008 -0.00007 -0.00045 -0.00052 1.95847 A24 1.94117 0.00013 0.00010 0.00040 0.00050 1.94166 A25 1.86815 0.00003 -0.00030 0.00009 -0.00021 1.86794 A26 1.84980 0.00000 0.00009 0.00040 0.00049 1.85029 A27 1.89615 -0.00008 0.00011 -0.00061 -0.00050 1.89564 A28 1.93677 -0.00009 -0.00015 -0.00034 -0.00050 1.93627 A29 1.93784 -0.00003 -0.00004 -0.00005 -0.00009 1.93775 A30 1.91692 -0.00003 0.00000 -0.00008 -0.00009 1.91684 A31 1.88651 0.00007 -0.00005 0.00037 0.00032 1.88683 A32 1.88843 0.00006 0.00015 0.00008 0.00023 1.88866 A33 1.89607 0.00003 0.00011 0.00004 0.00015 1.89623 A34 1.87978 0.00000 0.00009 -0.00004 0.00005 1.87983 D1 -1.06389 0.00002 0.00080 -0.00106 -0.00025 -1.06414 D2 1.08523 -0.00004 0.00048 -0.00150 -0.00103 1.08420 D3 -3.12460 -0.00002 0.00059 -0.00116 -0.00057 -3.12517 D4 1.03588 0.00003 0.00072 -0.00081 -0.00009 1.03579 D5 -3.09819 -0.00002 0.00040 -0.00126 -0.00086 -3.09905 D6 -1.02483 0.00000 0.00051 -0.00092 -0.00041 -1.02524 D7 3.12314 0.00002 0.00075 -0.00102 -0.00027 3.12287 D8 -1.01093 -0.00004 0.00043 -0.00147 -0.00104 -1.01197 D9 1.06244 -0.00002 0.00054 -0.00113 -0.00059 1.06184 D10 1.11300 0.00002 -0.00014 0.00176 0.00162 1.11461 D11 -0.89567 0.00002 -0.00006 0.00128 0.00122 -0.89445 D12 -3.01984 -0.00001 -0.00021 0.00119 0.00097 -3.01887 D13 -1.03022 -0.00001 -0.00002 0.00181 0.00179 -1.02842 D14 -3.03889 -0.00001 0.00006 0.00133 0.00140 -3.03749 D15 1.12013 -0.00003 -0.00009 0.00124 0.00115 1.12128 D16 3.13184 0.00005 -0.00019 0.00216 0.00197 3.13381 D17 1.12317 0.00004 -0.00011 0.00168 0.00158 1.12474 D18 -1.00100 0.00002 -0.00026 0.00159 0.00133 -0.99967 D19 3.10062 0.00002 0.00075 -0.00014 0.00061 3.10122 D20 -1.08403 0.00003 0.00056 0.00006 0.00062 -1.08341 D21 1.01340 0.00003 0.00067 0.00003 0.00069 1.01409 D22 -1.04637 -0.00001 0.00049 -0.00036 0.00012 -1.04624 D23 1.05218 0.00000 0.00029 -0.00016 0.00014 1.05231 D24 -3.13359 0.00000 0.00040 -0.00020 0.00021 -3.13338 D25 1.07163 -0.00003 0.00077 -0.00075 0.00001 1.07165 D26 -3.11301 -0.00002 0.00057 -0.00055 0.00003 -3.11298 D27 -1.01559 -0.00002 0.00068 -0.00059 0.00010 -1.01549 D28 3.07895 -0.00003 0.00360 -0.00210 0.00150 3.08045 D29 1.01361 -0.00003 0.00367 -0.00222 0.00145 1.01506 D30 -1.12177 0.00006 0.00371 -0.00161 0.00210 -1.11967 D31 -1.35874 0.00002 -0.00434 0.00031 -0.00403 -1.36277 D32 1.92265 0.00001 -0.00481 -0.00110 -0.00590 1.91674 D33 0.76367 -0.00006 -0.00461 -0.00050 -0.00511 0.75856 D34 -2.23813 -0.00008 -0.00507 -0.00191 -0.00698 -2.24511 D35 2.82232 0.00007 -0.00437 0.00064 -0.00373 2.81859 D36 -0.17947 0.00005 -0.00484 -0.00077 -0.00561 -0.18508 D37 1.31425 0.00004 0.00468 0.00250 0.00718 1.32143 D38 -2.87399 0.00003 0.00429 0.00243 0.00673 -2.86726 D39 -0.74549 -0.00003 0.00446 0.00161 0.00607 -0.73942 D40 -1.68760 0.00002 0.00421 0.00108 0.00529 -1.68231 D41 0.40734 0.00001 0.00382 0.00102 0.00484 0.41218 D42 2.53584 -0.00006 0.00398 0.00020 0.00418 2.54002 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.011272 0.001800 NO RMS Displacement 0.003096 0.001200 NO Predicted change in Energy=-1.004969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935930 -1.011697 -0.423734 2 1 0 -2.194923 -0.867402 -1.472854 3 1 0 -1.612869 -2.042725 -0.281700 4 1 0 -2.827324 -0.845170 0.180642 5 6 0 -0.833616 -0.051821 -0.008181 6 6 0 0.438971 -0.312551 -0.853150 7 1 0 0.194251 -0.086803 -1.896911 8 1 0 0.653265 -1.382535 -0.793863 9 6 0 1.633984 0.459911 -0.418733 10 1 0 0.168391 0.210931 1.638058 11 1 0 1.712435 1.503878 -0.693673 12 6 0 2.795224 -0.202149 0.228612 13 1 0 3.407471 -0.746051 -0.504365 14 1 0 3.451676 0.511369 0.725838 15 1 0 2.469694 -0.946037 0.961039 16 6 0 -1.300008 1.395365 -0.147349 17 1 0 -0.526777 2.088267 0.188251 18 1 0 -1.539507 1.631345 -1.185280 19 1 0 -2.189462 1.557102 0.460837 20 8 0 -0.564486 -0.343213 1.360239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090207 0.000000 3 H 1.089753 1.771728 0.000000 4 H 1.089764 1.770445 1.767145 0.000000 5 C 1.519587 2.159537 2.155400 2.154049 0.000000 6 C 2.512640 2.762118 2.744104 3.467145 1.549656 7 H 2.750155 2.548982 3.114518 3.744498 2.150590 8 H 2.641676 2.972973 2.415269 3.654165 2.144508 9 C 3.861339 4.187298 4.101709 4.686764 2.553326 10 H 3.189667 4.052880 3.455044 3.494813 1.945035 11 H 4.439769 4.636544 4.879115 5.185737 3.061450 12 C 4.844042 5.314049 4.804105 5.659402 3.639664 13 H 5.350608 5.686784 5.189871 6.273096 4.326081 14 H 5.715554 6.214447 5.760916 6.446959 4.384028 15 H 4.618596 5.262003 4.406183 5.355147 3.556806 16 C 2.504942 2.770912 3.454909 2.731349 1.526839 17 H 3.459771 3.778619 4.297156 3.727952 2.170878 18 H 2.778988 2.599232 3.784261 3.107627 2.171841 19 H 2.728639 3.101196 3.720561 2.501257 2.155673 20 O 2.347401 3.310517 2.585230 2.600739 1.424750 6 7 8 9 10 6 C 0.000000 7 H 1.095577 0.000000 8 H 1.092842 1.762479 0.000000 9 C 1.487774 2.134652 2.120646 0.000000 10 H 2.559954 3.547580 2.947623 2.537783 0.000000 11 H 2.224086 2.506578 3.076241 1.082411 3.081031 12 C 2.595058 3.360985 2.650803 1.485213 3.009556 13 H 3.020192 3.563506 2.841579 2.146377 3.999679 14 H 3.499777 4.224624 3.705060 2.148650 3.420873 15 H 2.795786 3.752839 2.563128 2.139830 2.663255 16 C 2.537554 2.736896 3.456875 3.091445 2.597452 17 H 2.789465 3.098179 3.795197 2.772880 2.471759 18 H 2.793461 2.542512 3.747657 3.468559 3.592455 19 H 3.482933 3.734097 4.277480 4.073844 2.959306 20 O 2.430424 3.354170 2.683890 2.939902 0.959879 11 12 13 14 15 11 H 0.000000 12 C 2.221164 0.000000 13 H 2.823325 1.099059 0.000000 14 H 2.454596 1.089620 1.759676 0.000000 15 H 3.051818 1.093521 1.751236 1.773032 0.000000 16 C 3.063504 4.411839 5.183964 4.911457 4.573985 17 H 2.476565 4.035261 4.898100 4.313201 4.333941 18 H 3.291361 4.914335 5.530665 5.460644 5.227168 19 H 4.069462 5.291123 6.128767 5.743363 5.312592 20 O 3.579758 3.547976 4.406299 4.154797 3.119136 16 17 18 19 20 16 C 0.000000 17 H 1.091158 0.000000 18 H 1.091031 1.766632 0.000000 19 H 1.089576 1.766623 1.771343 0.000000 20 O 2.415878 2.699458 3.365890 2.657191 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.987123 -0.910349 -0.482242 2 1 0 -2.266368 -0.620523 -1.495442 3 1 0 -1.679582 -1.955780 -0.489564 4 1 0 -2.861954 -0.814623 0.160480 5 6 0 -0.858940 -0.032521 0.033283 6 6 0 0.389981 -0.194391 -0.869727 7 1 0 0.126580 0.175177 -1.866887 8 1 0 0.586288 -1.265517 -0.961679 9 6 0 1.607875 0.493850 -0.363240 10 1 0 0.183384 -0.011567 1.675319 11 1 0 1.699011 1.564281 -0.495471 12 6 0 2.770930 -0.267408 0.159872 13 1 0 3.357143 -0.715275 -0.654807 14 1 0 3.450795 0.361849 0.733535 15 1 0 2.448202 -1.099327 0.791969 16 6 0 -1.302225 1.426864 0.103492 17 1 0 -0.509532 2.056013 0.511459 18 1 0 -1.560094 1.805695 -0.886628 19 1 0 -2.175119 1.517296 0.749289 20 8 0 -0.565218 -0.511746 1.342476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2324340 1.5866768 1.5437235 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 328.7989917075 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 = 328.7866149825 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.08D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001244 -0.000234 0.000107 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -311.661357819 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 6 0.000045493 -0.000016823 -0.000035787 2 1 -0.000016115 0.000002389 -0.000005274 3 1 0.000002280 0.000011858 0.000001682 4 1 0.000001470 0.000003497 0.000012102 5 6 -0.000141289 0.000005725 -0.000012668 6 6 0.000157422 0.000024825 -0.000063302 7 1 -0.000023046 0.000041669 0.000030126 8 1 -0.000038552 0.000025097 0.000026358 9 6 -0.000058804 -0.000132475 -0.000042539 10 1 0.000013562 0.000002267 0.000010349 11 1 0.000013496 0.000016723 0.000018463 12 6 -0.000005836 -0.000004361 -0.000112122 13 1 -0.000026639 0.000026756 0.000026975 14 1 -0.000012027 0.000024065 0.000037857 15 1 0.000039582 -0.000011659 0.000056785 16 6 0.000042062 0.000000266 -0.000018816 17 1 0.000013270 -0.000023700 0.000014719 18 1 -0.000005092 -0.000012942 -0.000001383 19 1 -0.000007072 -0.000012088 0.000004603 20 8 0.000005836 0.000028912 0.000051871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157422 RMS 0.000043323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119598 RMS 0.000027381 Search for a local minimum. Step number 21 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 15 16 17 18 19 20 21 DE= -1.39D-06 DEPred=-1.00D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 4.0000D-01 6.1084D-02 Trust test= 1.39D+00 RLast= 2.04D-02 DXMaxT set to 2.38D-01 ITU= 1 1 1 1 1 -1 0 -1 -1 -1 -1 0 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00049 0.00070 0.00286 0.00365 0.00437 Eigenvalues --- 0.00649 0.00729 0.03942 0.04191 0.05359 Eigenvalues --- 0.05497 0.05592 0.05616 0.05687 0.06761 Eigenvalues --- 0.07028 0.07073 0.07247 0.09492 0.13084 Eigenvalues --- 0.14898 0.15653 0.15881 0.15951 0.15993 Eigenvalues --- 0.16008 0.16017 0.16047 0.16169 0.16342 Eigenvalues --- 0.16384 0.16822 0.17845 0.22118 0.23236 Eigenvalues --- 0.28457 0.28818 0.31490 0.32924 0.32972 Eigenvalues --- 0.33353 0.33778 0.33807 0.34001 0.34084 Eigenvalues --- 0.34130 0.34188 0.34201 0.34571 0.35046 Eigenvalues --- 0.35658 0.36287 0.38781 0.53173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.94751897D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64853 -0.62430 -0.17190 0.23834 -0.09067 Iteration 1 RMS(Cart)= 0.00173341 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06019 0.00001 0.00004 -0.00002 0.00002 2.06021 R2 2.05933 -0.00001 0.00002 -0.00004 -0.00002 2.05931 R3 2.05936 0.00001 0.00005 -0.00001 0.00004 2.05939 R4 2.87160 -0.00002 -0.00005 -0.00005 -0.00010 2.87150 R5 2.92842 0.00005 0.00035 0.00001 0.00037 2.92879 R6 2.88531 -0.00006 -0.00006 -0.00008 -0.00014 2.88516 R7 2.69239 0.00006 -0.00028 0.00031 0.00003 2.69242 R8 2.07034 -0.00002 -0.00003 0.00000 -0.00003 2.07031 R9 2.06517 -0.00003 -0.00009 -0.00004 -0.00013 2.06505 R10 2.81148 -0.00009 -0.00021 -0.00015 -0.00036 2.81113 R11 2.04546 0.00001 0.00007 0.00001 0.00008 2.04554 R12 2.80665 -0.00002 -0.00007 -0.00002 -0.00009 2.80656 R13 1.81391 0.00002 0.00005 -0.00001 0.00005 1.81396 R14 2.07692 -0.00005 -0.00010 -0.00004 -0.00015 2.07678 R15 2.05908 0.00003 0.00013 0.00001 0.00014 2.05922 R16 2.06646 0.00003 0.00014 -0.00007 0.00007 2.06652 R17 2.06199 0.00000 0.00005 -0.00006 -0.00001 2.06198 R18 2.06175 0.00000 0.00001 -0.00001 0.00000 2.06175 R19 2.05900 0.00001 0.00007 -0.00003 0.00003 2.05904 A1 1.89766 0.00000 0.00010 0.00001 0.00011 1.89777 A2 1.89563 0.00000 0.00004 -0.00005 -0.00002 1.89561 A3 1.93038 0.00002 0.00008 0.00005 0.00014 1.93051 A4 1.89102 0.00001 -0.00002 -0.00002 -0.00003 1.89099 A5 1.92510 -0.00001 -0.00006 0.00005 -0.00002 1.92509 A6 1.92322 -0.00002 -0.00014 -0.00004 -0.00018 1.92304 A7 1.91805 -0.00002 -0.00017 0.00007 -0.00010 1.91795 A8 1.93072 0.00003 0.00019 0.00006 0.00025 1.93097 A9 1.84470 0.00001 0.00019 -0.00003 0.00016 1.84486 A10 1.93973 -0.00002 -0.00042 0.00017 -0.00025 1.93948 A11 1.91152 0.00002 0.00024 -0.00018 0.00006 1.91158 A12 1.91675 -0.00002 0.00001 -0.00012 -0.00010 1.91665 A13 1.87693 -0.00003 -0.00049 0.00001 -0.00048 1.87644 A14 1.87149 -0.00003 -0.00014 -0.00005 -0.00019 1.87130 A15 1.99659 0.00001 -0.00015 0.00001 -0.00014 1.99645 A16 1.87259 0.00003 0.00042 0.00005 0.00046 1.87305 A17 1.92902 0.00000 0.00000 -0.00002 -0.00002 1.92900 A18 1.91241 0.00002 0.00039 0.00000 0.00040 1.91280 A19 2.07695 -0.00004 -0.00024 -0.00006 -0.00030 2.07665 A20 2.12214 0.00012 0.00083 0.00023 0.00106 2.12321 A21 2.07599 -0.00008 -0.00043 -0.00024 -0.00066 2.07533 A22 1.94493 0.00000 0.00011 0.00011 0.00022 1.94516 A23 1.95847 -0.00004 -0.00036 -0.00016 -0.00052 1.95795 A24 1.94166 0.00008 0.00050 0.00006 0.00055 1.94221 A25 1.86794 0.00002 0.00005 -0.00007 -0.00003 1.86791 A26 1.85029 -0.00001 0.00020 0.00013 0.00033 1.85062 A27 1.89564 -0.00004 -0.00048 -0.00006 -0.00055 1.89510 A28 1.93627 -0.00004 -0.00031 0.00004 -0.00027 1.93600 A29 1.93775 -0.00001 -0.00004 0.00004 0.00000 1.93775 A30 1.91684 -0.00001 -0.00009 0.00000 -0.00008 1.91676 A31 1.88683 0.00003 0.00025 0.00003 0.00028 1.88712 A32 1.88866 0.00002 0.00010 -0.00006 0.00004 1.88870 A33 1.89623 0.00001 0.00010 -0.00006 0.00004 1.89627 A34 1.87983 0.00001 0.00017 -0.00017 -0.00001 1.87983 D1 -1.06414 0.00000 -0.00038 -0.00077 -0.00115 -1.06529 D2 1.08420 -0.00001 -0.00090 -0.00046 -0.00136 1.08284 D3 -3.12517 -0.00001 -0.00067 -0.00058 -0.00126 -3.12643 D4 1.03579 0.00001 -0.00023 -0.00070 -0.00093 1.03486 D5 -3.09905 0.00000 -0.00075 -0.00039 -0.00115 -3.10020 D6 -1.02524 0.00000 -0.00053 -0.00051 -0.00104 -1.02628 D7 3.12287 0.00000 -0.00038 -0.00072 -0.00110 3.12177 D8 -1.01197 -0.00001 -0.00090 -0.00041 -0.00131 -1.01329 D9 1.06184 -0.00001 -0.00068 -0.00053 -0.00121 1.06063 D10 1.11461 0.00001 0.00115 -0.00007 0.00108 1.11570 D11 -0.89445 0.00001 0.00098 -0.00010 0.00087 -0.89358 D12 -3.01887 0.00000 0.00067 -0.00008 0.00060 -3.01827 D13 -1.02842 0.00000 0.00132 -0.00031 0.00100 -1.02742 D14 -3.03749 0.00000 0.00114 -0.00035 0.00080 -3.03670 D15 1.12128 -0.00002 0.00084 -0.00032 0.00052 1.12180 D16 3.13381 0.00002 0.00142 -0.00016 0.00125 3.13507 D17 1.12474 0.00002 0.00124 -0.00020 0.00105 1.12579 D18 -0.99967 0.00001 0.00094 -0.00017 0.00077 -0.99890 D19 3.10122 0.00001 0.00009 -0.00053 -0.00044 3.10078 D20 -1.08341 0.00001 0.00018 -0.00044 -0.00026 -1.08367 D21 1.01409 0.00001 0.00021 -0.00048 -0.00026 1.01383 D22 -1.04624 -0.00001 -0.00029 -0.00028 -0.00056 -1.04681 D23 1.05231 0.00000 -0.00020 -0.00019 -0.00039 1.05192 D24 -3.13338 0.00000 -0.00016 -0.00023 -0.00039 -3.13377 D25 1.07165 -0.00001 -0.00026 -0.00046 -0.00072 1.07092 D26 -3.11298 -0.00001 -0.00017 -0.00037 -0.00055 -3.11353 D27 -1.01549 -0.00001 -0.00013 -0.00041 -0.00055 -1.01603 D28 3.08045 -0.00001 0.00044 -0.00204 -0.00160 3.07884 D29 1.01506 -0.00001 0.00041 -0.00202 -0.00161 1.01345 D30 -1.11967 0.00002 0.00077 -0.00204 -0.00127 -1.12094 D31 -1.36277 0.00001 0.00093 0.00119 0.00212 -1.36066 D32 1.91674 0.00000 -0.00048 0.00182 0.00134 1.91808 D33 0.75856 -0.00002 0.00017 0.00120 0.00136 0.75992 D34 -2.24511 -0.00003 -0.00124 0.00183 0.00059 -2.24452 D35 2.81859 0.00003 0.00092 0.00125 0.00216 2.82076 D36 -0.18508 0.00002 -0.00049 0.00188 0.00139 -0.18369 D37 1.32143 0.00002 0.00134 0.00236 0.00371 1.32514 D38 -2.86726 0.00001 0.00123 0.00224 0.00347 -2.86379 D39 -0.73942 -0.00001 0.00070 0.00209 0.00279 -0.73662 D40 -1.68231 0.00001 -0.00008 0.00298 0.00290 -1.67941 D41 0.41218 0.00000 -0.00020 0.00286 0.00266 0.41484 D42 2.54002 -0.00002 -0.00072 0.00271 0.00199 2.54201 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007154 0.001800 NO RMS Displacement 0.001733 0.001200 NO Predicted change in Energy=-3.661820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936347 -1.011625 -0.423317 2 1 0 -2.196045 -0.867179 -1.472254 3 1 0 -1.613038 -2.042600 -0.281561 4 1 0 -2.827393 -0.845308 0.181667 5 6 0 -0.834072 -0.051653 -0.008084 6 6 0 0.438739 -0.313079 -0.852859 7 1 0 0.194009 -0.086684 -1.896464 8 1 0 0.652172 -1.383167 -0.793566 9 6 0 1.633755 0.458838 -0.418133 10 1 0 0.168677 0.211188 1.637723 11 1 0 1.711471 1.503300 -0.691557 12 6 0 2.795928 -0.202474 0.228193 13 1 0 3.410506 -0.742265 -0.505756 14 1 0 3.449812 0.511483 0.728327 15 1 0 2.472055 -0.949256 0.958461 16 6 0 -1.299855 1.395551 -0.148262 17 1 0 -0.526466 2.088116 0.187642 18 1 0 -1.538685 1.631075 -1.186450 19 1 0 -2.189608 1.557833 0.459372 20 8 0 -0.565158 -0.342080 1.360601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090218 0.000000 3 H 1.089740 1.771797 0.000000 4 H 1.089784 1.770461 1.767129 0.000000 5 C 1.519532 2.159594 2.155330 2.153885 0.000000 6 C 2.512669 2.762745 2.743613 3.467150 1.549850 7 H 2.750290 2.549801 3.114312 3.744731 2.150386 8 H 2.641128 2.973079 2.414162 3.653456 2.144489 9 C 3.861078 4.187703 4.100916 4.686406 2.553216 10 H 3.189716 4.052992 3.455101 3.494671 1.945063 11 H 4.438849 4.636522 4.877896 5.184570 3.060197 12 C 4.844958 5.315369 4.804674 5.660136 3.640806 13 H 5.354269 5.690619 5.193952 6.276508 4.329095 14 H 5.714618 6.214416 5.759832 6.445388 4.383045 15 H 4.620304 5.263674 4.406930 5.357085 3.559546 16 C 2.505049 2.770569 3.454958 2.731972 1.526762 17 H 3.459687 3.778428 4.296930 3.728174 2.170609 18 H 2.779275 2.599053 3.784210 3.108856 2.171774 19 H 2.728626 3.100307 3.720825 2.501795 2.155561 20 O 2.347513 3.310679 2.585831 2.600161 1.424767 6 7 8 9 10 6 C 0.000000 7 H 1.095563 0.000000 8 H 1.092775 1.762716 0.000000 9 C 1.487584 2.134461 2.120717 0.000000 10 H 2.559451 3.546808 2.947355 2.536598 0.000000 11 H 2.223758 2.506500 3.076396 1.082452 3.078199 12 C 2.595621 3.361184 2.652116 1.485165 3.010039 13 H 3.022596 3.565068 2.846401 2.146432 4.001629 14 H 3.499516 4.224640 3.705759 2.148303 3.418044 15 H 2.796422 3.752881 2.563172 2.140207 2.667129 16 C 2.537436 2.735847 3.456602 3.091331 2.597893 17 H 2.789265 3.097150 3.794965 2.772736 2.471603 18 H 2.793067 2.541072 3.746981 3.468260 3.592648 19 H 3.482883 3.733100 4.277271 4.073808 2.960317 20 O 2.430650 3.354108 2.684435 2.939487 0.959904 11 12 13 14 15 11 H 0.000000 12 C 2.220733 0.000000 13 H 2.822022 1.098983 0.000000 14 H 2.453896 1.089694 1.759656 0.000000 15 H 3.052226 1.093558 1.751419 1.772775 0.000000 16 C 3.061840 4.412577 5.185129 4.910125 4.577145 17 H 2.474542 4.035684 4.898123 4.311485 4.337156 18 H 3.290100 4.914467 5.530876 5.459392 5.229224 19 H 4.067681 5.292230 6.130515 5.741973 5.316548 20 O 3.577683 3.549469 4.410141 4.153110 3.123306 16 17 18 19 20 16 C 0.000000 17 H 1.091151 0.000000 18 H 1.091029 1.766806 0.000000 19 H 1.089594 1.766658 1.771382 0.000000 20 O 2.415742 2.698737 3.365794 2.657202 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.987228 -0.910974 -0.481382 2 1 0 -2.267195 -0.621660 -1.494542 3 1 0 -1.679256 -1.956267 -0.488353 4 1 0 -2.861737 -0.815323 0.161824 5 6 0 -0.859262 -0.032500 0.033354 6 6 0 0.389928 -0.195395 -0.869434 7 1 0 0.126495 0.174156 -1.866576 8 1 0 0.585569 -1.266631 -0.960735 9 6 0 1.607684 0.492783 -0.363087 10 1 0 0.183746 -0.010252 1.674972 11 1 0 1.697938 1.563448 -0.494360 12 6 0 2.771785 -0.267091 0.159577 13 1 0 3.360484 -0.711163 -0.655283 14 1 0 3.449025 0.362704 0.735889 15 1 0 2.450747 -1.101293 0.789586 16 6 0 -1.302226 1.426993 0.101676 17 1 0 -0.509499 2.056148 0.509545 18 1 0 -1.559481 1.804767 -0.889007 19 1 0 -2.175457 1.518269 0.746930 20 8 0 -0.565683 -0.509975 1.343235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2330504 1.5862284 1.5433951 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 328.7912449233 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 = 328.7788701973 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.08D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000447 0.000012 -0.000028 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -311.661358187 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 6 0.000007798 -0.000001183 0.000000306 2 1 -0.000001147 -0.000000154 0.000001967 3 1 -0.000002396 0.000002488 -0.000002059 4 1 0.000000655 -0.000000778 -0.000001957 5 6 -0.000023207 0.000006185 -0.000028999 6 6 0.000031907 0.000014180 0.000004800 7 1 -0.000001062 -0.000000502 0.000002598 8 1 -0.000000818 -0.000000997 0.000000073 9 6 -0.000018569 -0.000015917 -0.000022040 10 1 -0.000000752 -0.000007872 -0.000002295 11 1 0.000006530 0.000001083 0.000006206 12 6 0.000000601 0.000005930 0.000004459 13 1 -0.000003378 -0.000000477 0.000004490 14 1 -0.000002433 -0.000000328 -0.000000828 15 1 0.000005137 -0.000002775 -0.000002690 16 6 -0.000000271 -0.000004517 0.000005383 17 1 -0.000004902 -0.000001207 -0.000000677 18 1 0.000000253 0.000002503 0.000003113 19 1 0.000002094 0.000000554 -0.000001932 20 8 0.000003960 0.000003786 0.000030084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031907 RMS 0.000009276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028107 RMS 0.000004892 Search for a local minimum. Step number 22 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 15 16 17 18 19 20 21 22 DE= -3.68D-07 DEPred=-3.66D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.00D-02 DXMaxT set to 2.38D-01 ITU= 0 1 1 1 1 1 -1 0 -1 -1 -1 -1 0 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00042 0.00070 0.00287 0.00353 0.00423 Eigenvalues --- 0.00683 0.00709 0.03957 0.04241 0.05353 Eigenvalues --- 0.05498 0.05592 0.05611 0.05691 0.06856 Eigenvalues --- 0.07024 0.07055 0.07268 0.09427 0.13082 Eigenvalues --- 0.15088 0.15536 0.15833 0.15950 0.15993 Eigenvalues --- 0.16006 0.16018 0.16045 0.16193 0.16387 Eigenvalues --- 0.16576 0.16623 0.17865 0.21954 0.23072 Eigenvalues --- 0.28339 0.28573 0.31393 0.32867 0.32961 Eigenvalues --- 0.33315 0.33687 0.33815 0.34014 0.34089 Eigenvalues --- 0.34130 0.34190 0.34202 0.34609 0.35030 Eigenvalues --- 0.35642 0.36277 0.37948 0.53240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.40991552D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20628 -0.30733 0.07574 0.05246 -0.02714 Iteration 1 RMS(Cart)= 0.00015561 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06021 0.00000 0.00000 0.00000 0.00000 2.06021 R2 2.05931 0.00000 -0.00001 0.00000 -0.00001 2.05930 R3 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R4 2.87150 0.00000 0.00000 -0.00002 -0.00003 2.87147 R5 2.92879 0.00002 0.00003 0.00002 0.00005 2.92884 R6 2.88516 0.00000 -0.00002 -0.00001 -0.00003 2.88513 R7 2.69242 0.00003 0.00009 0.00001 0.00009 2.69251 R8 2.07031 0.00000 -0.00001 0.00000 -0.00001 2.07031 R9 2.06505 0.00000 -0.00002 0.00001 0.00000 2.06504 R10 2.81113 -0.00002 -0.00004 -0.00004 -0.00007 2.81105 R11 2.04554 0.00000 0.00000 0.00000 0.00000 2.04554 R12 2.80656 0.00000 -0.00001 0.00001 0.00000 2.80656 R13 1.81396 -0.00001 0.00000 -0.00001 -0.00001 1.81395 R14 2.07678 0.00000 -0.00002 0.00001 -0.00002 2.07676 R15 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R16 2.06652 0.00000 0.00000 -0.00001 0.00000 2.06652 R17 2.06198 0.00000 -0.00002 0.00000 -0.00001 2.06196 R18 2.06175 0.00000 0.00000 0.00000 0.00000 2.06174 R19 2.05904 0.00000 0.00000 0.00000 -0.00001 2.05903 A1 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A2 1.89561 0.00000 -0.00002 0.00000 -0.00002 1.89559 A3 1.93051 0.00000 0.00002 -0.00001 0.00001 1.93053 A4 1.89099 0.00000 -0.00001 0.00000 -0.00001 1.89098 A5 1.92509 0.00000 0.00001 0.00002 0.00003 1.92511 A6 1.92304 0.00000 -0.00001 0.00000 -0.00002 1.92302 A7 1.91795 0.00000 0.00002 -0.00002 0.00000 1.91795 A8 1.93097 0.00000 0.00002 0.00001 0.00002 1.93100 A9 1.84486 0.00000 0.00002 -0.00002 0.00000 1.84486 A10 1.93948 0.00000 0.00003 0.00001 0.00004 1.93952 A11 1.91158 0.00000 -0.00004 0.00003 -0.00002 1.91156 A12 1.91665 0.00000 -0.00003 -0.00001 -0.00004 1.91661 A13 1.87644 0.00000 0.00000 -0.00005 -0.00005 1.87640 A14 1.87130 0.00000 -0.00002 -0.00002 -0.00004 1.87126 A15 1.99645 0.00001 -0.00001 0.00005 0.00005 1.99649 A16 1.87305 0.00000 0.00003 -0.00002 0.00001 1.87306 A17 1.92900 0.00000 -0.00001 0.00002 0.00001 1.92902 A18 1.91280 0.00000 0.00000 0.00001 0.00001 1.91282 A19 2.07665 0.00001 -0.00001 0.00005 0.00004 2.07669 A20 2.12321 0.00000 0.00005 0.00002 0.00007 2.12328 A21 2.07533 -0.00001 -0.00003 -0.00005 -0.00008 2.07525 A22 1.94516 0.00000 0.00001 0.00000 0.00001 1.94517 A23 1.95795 0.00000 -0.00003 0.00000 -0.00003 1.95792 A24 1.94221 0.00001 0.00003 0.00003 0.00006 1.94227 A25 1.86791 0.00000 0.00003 -0.00003 0.00000 1.86791 A26 1.85062 -0.00001 0.00001 -0.00004 -0.00003 1.85059 A27 1.89510 0.00000 -0.00005 0.00004 -0.00001 1.89509 A28 1.93600 0.00000 0.00000 0.00000 0.00000 1.93600 A29 1.93775 0.00000 0.00001 0.00001 0.00002 1.93778 A30 1.91676 0.00000 0.00000 0.00000 0.00000 1.91675 A31 1.88712 0.00000 0.00002 -0.00002 0.00000 1.88712 A32 1.88870 0.00000 -0.00002 0.00000 -0.00001 1.88869 A33 1.89627 0.00000 -0.00002 0.00001 -0.00001 1.89625 A34 1.87983 0.00000 -0.00002 -0.00001 -0.00003 1.87980 D1 -1.06529 0.00000 -0.00021 0.00001 -0.00021 -1.06550 D2 1.08284 0.00000 -0.00015 0.00002 -0.00014 1.08270 D3 -3.12643 0.00000 -0.00018 0.00000 -0.00018 -3.12661 D4 1.03486 0.00000 -0.00019 0.00001 -0.00018 1.03468 D5 -3.10020 0.00000 -0.00013 0.00002 -0.00011 -3.10031 D6 -1.02628 0.00000 -0.00015 0.00000 -0.00015 -1.02643 D7 3.12177 0.00000 -0.00020 0.00002 -0.00018 3.12159 D8 -1.01329 0.00000 -0.00014 0.00003 -0.00011 -1.01340 D9 1.06063 0.00000 -0.00016 0.00001 -0.00015 1.06048 D10 1.11570 0.00000 0.00009 -0.00010 -0.00001 1.11568 D11 -0.89358 0.00000 0.00006 -0.00004 0.00002 -0.89356 D12 -3.01827 0.00000 0.00008 -0.00007 0.00000 -3.01827 D13 -1.02742 0.00000 0.00004 -0.00011 -0.00007 -1.02749 D14 -3.03670 0.00000 0.00001 -0.00005 -0.00003 -3.03673 D15 1.12180 0.00000 0.00003 -0.00008 -0.00005 1.12174 D16 3.13507 0.00000 0.00009 -0.00012 -0.00003 3.13504 D17 1.12579 0.00000 0.00006 -0.00006 0.00001 1.12580 D18 -0.99890 0.00000 0.00008 -0.00009 -0.00001 -0.99891 D19 3.10078 0.00000 -0.00013 0.00001 -0.00012 3.10066 D20 -1.08367 0.00000 -0.00010 -0.00001 -0.00011 -1.08378 D21 1.01383 0.00000 -0.00011 0.00001 -0.00011 1.01372 D22 -1.04681 0.00000 -0.00008 0.00000 -0.00008 -1.04689 D23 1.05192 0.00000 -0.00005 -0.00002 -0.00006 1.05186 D24 -3.13377 0.00000 -0.00006 0.00000 -0.00006 -3.13383 D25 1.07092 0.00000 -0.00014 0.00003 -0.00011 1.07082 D26 -3.11353 0.00000 -0.00011 0.00002 -0.00009 -3.11362 D27 -1.01603 0.00000 -0.00012 0.00003 -0.00009 -1.01612 D28 3.07884 0.00000 -0.00057 -0.00002 -0.00058 3.07826 D29 1.01345 0.00000 -0.00057 0.00000 -0.00057 1.01288 D30 -1.12094 0.00000 -0.00056 -0.00002 -0.00058 -1.12152 D31 -1.36066 0.00000 0.00035 -0.00023 0.00012 -1.36053 D32 1.91808 0.00000 0.00023 -0.00041 -0.00018 1.91790 D33 0.75992 0.00000 0.00034 -0.00024 0.00010 0.76003 D34 -2.24452 0.00000 0.00022 -0.00042 -0.00020 -2.24472 D35 2.82076 0.00000 0.00038 -0.00024 0.00013 2.82089 D36 -0.18369 0.00000 0.00025 -0.00043 -0.00017 -0.18387 D37 1.32514 0.00000 -0.00010 0.00045 0.00035 1.32548 D38 -2.86379 0.00000 -0.00007 0.00041 0.00034 -2.86346 D39 -0.73662 0.00000 -0.00014 0.00048 0.00035 -0.73628 D40 -1.67941 0.00000 -0.00022 0.00025 0.00003 -1.67938 D41 0.41484 0.00000 -0.00020 0.00022 0.00002 0.41486 D42 2.54201 0.00000 -0.00026 0.00029 0.00003 2.54204 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-7.895662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5195 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5499 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5268 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4248 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0956 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4876 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0825 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4852 -DE/DX = 0.0 ! ! R13 R(10,20) 0.9599 -DE/DX = 0.0 ! ! R14 R(12,13) 1.099 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0936 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0912 -DE/DX = 0.0 ! ! R18 R(16,18) 1.091 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7342 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6106 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.6103 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3457 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2993 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1819 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.8906 -DE/DX = 0.0 ! ! A8 A(1,5,16) 110.6366 -DE/DX = 0.0 ! ! A9 A(1,5,20) 105.7027 -DE/DX = 0.0 ! ! A10 A(6,5,16) 111.1241 -DE/DX = 0.0 ! ! A11 A(6,5,20) 109.5255 -DE/DX = 0.0 ! ! A12 A(16,5,20) 109.816 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5122 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.2176 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.3879 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3179 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.5237 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.5955 -DE/DX = 0.0 ! ! A19 A(6,9,11) 118.9832 -DE/DX = 0.0 ! ! A20 A(6,9,12) 121.6507 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.9075 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.4492 -DE/DX = 0.0 ! ! A23 A(9,12,14) 112.1824 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.2807 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.0233 -DE/DX = 0.0 ! ! A26 A(13,12,15) 106.0326 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.5812 -DE/DX = 0.0 ! ! A28 A(5,16,17) 110.9245 -DE/DX = 0.0 ! ! A29 A(5,16,18) 111.025 -DE/DX = 0.0 ! ! A30 A(5,16,19) 109.8221 -DE/DX = 0.0 ! ! A31 A(17,16,18) 108.1238 -DE/DX = 0.0 ! ! A32 A(17,16,19) 108.2146 -DE/DX = 0.0 ! ! A33 A(18,16,19) 108.6481 -DE/DX = 0.0 ! ! A34 A(5,20,10) 107.7062 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.0366 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 62.042 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) -179.1311 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 59.293 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -177.6284 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -58.8015 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.8644 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -58.057 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 60.7699 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 63.9247 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -51.1984 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -172.9342 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -58.8668 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -173.9899 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 64.2743 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 179.6261 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 64.503 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -57.2328 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 177.6618 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -62.0897 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 58.088 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -59.9777 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 60.2708 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -179.5516 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 61.3594 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) -178.3921 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -58.2145 -DE/DX = 0.0 ! ! D28 D(1,5,20,10) 176.4048 -DE/DX = 0.0 ! ! D29 D(6,5,20,10) 58.0665 -DE/DX = 0.0 ! ! D30 D(16,5,20,10) -64.2251 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -77.9598 -DE/DX = 0.0 ! ! D32 D(5,6,9,12) 109.898 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 43.5405 -DE/DX = 0.0 ! ! D34 D(7,6,9,12) -128.6017 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 161.6174 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) -10.5248 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 75.9247 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -164.0832 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -42.2055 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -96.2232 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 23.7688 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 145.6466 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936347 -1.011625 -0.423317 2 1 0 -2.196045 -0.867179 -1.472254 3 1 0 -1.613038 -2.042600 -0.281561 4 1 0 -2.827393 -0.845308 0.181667 5 6 0 -0.834072 -0.051653 -0.008084 6 6 0 0.438739 -0.313079 -0.852859 7 1 0 0.194009 -0.086684 -1.896464 8 1 0 0.652172 -1.383167 -0.793566 9 6 0 1.633755 0.458838 -0.418133 10 1 0 0.168677 0.211188 1.637723 11 1 0 1.711471 1.503300 -0.691557 12 6 0 2.795928 -0.202474 0.228193 13 1 0 3.410506 -0.742265 -0.505756 14 1 0 3.449812 0.511483 0.728327 15 1 0 2.472055 -0.949256 0.958461 16 6 0 -1.299855 1.395551 -0.148262 17 1 0 -0.526466 2.088116 0.187642 18 1 0 -1.538685 1.631075 -1.186450 19 1 0 -2.189608 1.557833 0.459372 20 8 0 -0.565158 -0.342080 1.360601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090218 0.000000 3 H 1.089740 1.771797 0.000000 4 H 1.089784 1.770461 1.767129 0.000000 5 C 1.519532 2.159594 2.155330 2.153885 0.000000 6 C 2.512669 2.762745 2.743613 3.467150 1.549850 7 H 2.750290 2.549801 3.114312 3.744731 2.150386 8 H 2.641128 2.973079 2.414162 3.653456 2.144489 9 C 3.861078 4.187703 4.100916 4.686406 2.553216 10 H 3.189716 4.052992 3.455101 3.494671 1.945063 11 H 4.438849 4.636522 4.877896 5.184570 3.060197 12 C 4.844958 5.315369 4.804674 5.660136 3.640806 13 H 5.354269 5.690619 5.193952 6.276508 4.329095 14 H 5.714618 6.214416 5.759832 6.445388 4.383045 15 H 4.620304 5.263674 4.406930 5.357085 3.559546 16 C 2.505049 2.770569 3.454958 2.731972 1.526762 17 H 3.459687 3.778428 4.296930 3.728174 2.170609 18 H 2.779275 2.599053 3.784210 3.108856 2.171774 19 H 2.728626 3.100307 3.720825 2.501795 2.155561 20 O 2.347513 3.310679 2.585831 2.600161 1.424767 6 7 8 9 10 6 C 0.000000 7 H 1.095563 0.000000 8 H 1.092775 1.762716 0.000000 9 C 1.487584 2.134461 2.120717 0.000000 10 H 2.559451 3.546808 2.947355 2.536598 0.000000 11 H 2.223758 2.506500 3.076396 1.082452 3.078199 12 C 2.595621 3.361184 2.652116 1.485165 3.010039 13 H 3.022596 3.565068 2.846401 2.146432 4.001629 14 H 3.499516 4.224640 3.705759 2.148303 3.418044 15 H 2.796422 3.752881 2.563172 2.140207 2.667129 16 C 2.537436 2.735847 3.456602 3.091331 2.597893 17 H 2.789265 3.097150 3.794965 2.772736 2.471603 18 H 2.793067 2.541072 3.746981 3.468260 3.592648 19 H 3.482883 3.733100 4.277271 4.073808 2.960317 20 O 2.430650 3.354108 2.684435 2.939487 0.959904 11 12 13 14 15 11 H 0.000000 12 C 2.220733 0.000000 13 H 2.822022 1.098983 0.000000 14 H 2.453896 1.089694 1.759656 0.000000 15 H 3.052226 1.093558 1.751419 1.772775 0.000000 16 C 3.061840 4.412577 5.185129 4.910125 4.577145 17 H 2.474542 4.035684 4.898123 4.311485 4.337156 18 H 3.290100 4.914467 5.530876 5.459392 5.229224 19 H 4.067681 5.292230 6.130515 5.741973 5.316548 20 O 3.577683 3.549469 4.410141 4.153110 3.123306 16 17 18 19 20 16 C 0.000000 17 H 1.091151 0.000000 18 H 1.091029 1.766806 0.000000 19 H 1.089594 1.766658 1.771382 0.000000 20 O 2.415742 2.698737 3.365794 2.657202 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.987228 -0.910974 -0.481382 2 1 0 -2.267195 -0.621660 -1.494542 3 1 0 -1.679256 -1.956267 -0.488353 4 1 0 -2.861737 -0.815323 0.161824 5 6 0 -0.859262 -0.032500 0.033354 6 6 0 0.389928 -0.195395 -0.869434 7 1 0 0.126495 0.174156 -1.866576 8 1 0 0.585569 -1.266631 -0.960735 9 6 0 1.607684 0.492783 -0.363087 10 1 0 0.183746 -0.010252 1.674972 11 1 0 1.697938 1.563448 -0.494360 12 6 0 2.771785 -0.267091 0.159577 13 1 0 3.360484 -0.711163 -0.655283 14 1 0 3.449025 0.362704 0.735889 15 1 0 2.450747 -1.101293 0.789586 16 6 0 -1.302226 1.426993 0.101676 17 1 0 -0.509499 2.056148 0.509545 18 1 0 -1.559481 1.804767 -0.889007 19 1 0 -2.175457 1.518269 0.746930 20 8 0 -0.565683 -0.509975 1.343235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2330504 1.5862284 1.5433951 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.24397 -10.34330 -10.29541 -10.28226 -10.28172 Alpha occ. eigenvalues -- -10.27058 -10.26775 -1.12356 -0.90836 -0.86779 Alpha occ. eigenvalues -- -0.78993 -0.78928 -0.68683 -0.65343 -0.58812 Alpha occ. eigenvalues -- -0.55529 -0.54161 -0.52577 -0.50072 -0.49960 Alpha occ. eigenvalues -- -0.46874 -0.46577 -0.46238 -0.44308 -0.43304 Alpha occ. eigenvalues -- -0.42387 -0.39937 -0.35829 -0.27050 Alpha virt. eigenvalues -- 0.02894 0.03623 0.03743 0.04083 0.05268 Alpha virt. eigenvalues -- 0.05462 0.05532 0.05948 0.06151 0.07553 Alpha virt. eigenvalues -- 0.07901 0.08150 0.08355 0.10699 0.10795 Alpha virt. eigenvalues -- 0.11681 0.11962 0.12173 0.12650 0.13048 Alpha virt. eigenvalues -- 0.13478 0.13805 0.14143 0.14258 0.14635 Alpha virt. eigenvalues -- 0.14926 0.15249 0.15913 0.16594 0.16826 Alpha virt. eigenvalues -- 0.17645 0.17859 0.18353 0.18929 0.20252 Alpha virt. eigenvalues -- 0.20985 0.21686 0.23041 0.23106 0.23414 Alpha virt. eigenvalues -- 0.23829 0.24176 0.24519 0.25641 0.25816 Alpha virt. eigenvalues -- 0.26689 0.27311 0.27529 0.28331 0.28821 Alpha virt. eigenvalues -- 0.29720 0.30347 0.30630 0.30979 0.31181 Alpha virt. eigenvalues -- 0.32009 0.32451 0.32752 0.33319 0.33855 Alpha virt. eigenvalues -- 0.34064 0.35082 0.35498 0.35644 0.36495 Alpha virt. eigenvalues -- 0.36816 0.37450 0.37987 0.38476 0.38684 Alpha virt. eigenvalues -- 0.39153 0.39371 0.39904 0.40397 0.40729 Alpha virt. eigenvalues -- 0.41016 0.41624 0.42032 0.42498 0.42831 Alpha virt. eigenvalues -- 0.43196 0.43439 0.44225 0.44246 0.44789 Alpha virt. eigenvalues -- 0.45070 0.45278 0.45886 0.46120 0.46523 Alpha virt. eigenvalues -- 0.47207 0.47817 0.48275 0.49492 0.49972 Alpha virt. eigenvalues -- 0.50395 0.51436 0.52318 0.52420 0.52867 Alpha virt. eigenvalues -- 0.53405 0.53870 0.54284 0.54651 0.55478 Alpha virt. eigenvalues -- 0.55617 0.55900 0.56810 0.57012 0.57159 Alpha virt. eigenvalues -- 0.58608 0.59190 0.60055 0.60805 0.61013 Alpha virt. eigenvalues -- 0.61386 0.61919 0.62226 0.62873 0.63881 Alpha virt. eigenvalues -- 0.64705 0.64842 0.65870 0.66231 0.67788 Alpha virt. eigenvalues -- 0.68141 0.69316 0.70697 0.71562 0.72199 Alpha virt. eigenvalues -- 0.73450 0.73828 0.74368 0.74867 0.75540 Alpha virt. eigenvalues -- 0.76255 0.77053 0.78029 0.78360 0.78821 Alpha virt. eigenvalues -- 0.79676 0.80390 0.81354 0.81453 0.81843 Alpha virt. eigenvalues -- 0.82872 0.83118 0.83636 0.84261 0.84628 Alpha virt. eigenvalues -- 0.84782 0.85994 0.86144 0.86569 0.87453 Alpha virt. eigenvalues -- 0.88005 0.89523 0.90066 0.90483 0.91476 Alpha virt. eigenvalues -- 0.91998 0.92537 0.93366 0.93869 0.94431 Alpha virt. eigenvalues -- 0.94833 0.95475 0.96272 0.97902 0.98296 Alpha virt. eigenvalues -- 0.98887 0.99154 1.00002 1.00596 1.01278 Alpha virt. eigenvalues -- 1.01793 1.01952 1.02918 1.02925 1.04197 Alpha virt. eigenvalues -- 1.04792 1.05851 1.06585 1.07331 1.07566 Alpha virt. eigenvalues -- 1.08296 1.08909 1.09675 1.10271 1.11048 Alpha virt. eigenvalues -- 1.11432 1.12404 1.12739 1.14352 1.14482 Alpha virt. eigenvalues -- 1.15133 1.16326 1.17714 1.18138 1.18704 Alpha virt. eigenvalues -- 1.19457 1.19815 1.20154 1.20940 1.21912 Alpha virt. eigenvalues -- 1.22628 1.23431 1.24105 1.25645 1.26223 Alpha virt. eigenvalues -- 1.26931 1.27789 1.27889 1.29107 1.30105 Alpha virt. eigenvalues -- 1.30575 1.30797 1.31697 1.31942 1.34179 Alpha virt. eigenvalues -- 1.35015 1.35841 1.36940 1.37679 1.38115 Alpha virt. eigenvalues -- 1.38371 1.39329 1.40816 1.41134 1.41975 Alpha virt. eigenvalues -- 1.42254 1.42606 1.44482 1.45212 1.45546 Alpha virt. eigenvalues -- 1.45856 1.47165 1.47923 1.48882 1.49790 Alpha virt. eigenvalues -- 1.50656 1.51640 1.52512 1.53507 1.53653 Alpha virt. eigenvalues -- 1.55269 1.55603 1.57281 1.57670 1.58210 Alpha virt. eigenvalues -- 1.58692 1.59052 1.60479 1.60583 1.61104 Alpha virt. eigenvalues -- 1.61361 1.62232 1.62667 1.63233 1.63573 Alpha virt. eigenvalues -- 1.64429 1.64776 1.65390 1.66522 1.66918 Alpha virt. eigenvalues -- 1.68886 1.69508 1.70411 1.70728 1.71886 Alpha virt. eigenvalues -- 1.72639 1.74049 1.74439 1.75074 1.76359 Alpha virt. eigenvalues -- 1.76674 1.77666 1.78128 1.79344 1.79773 Alpha virt. eigenvalues -- 1.81026 1.81482 1.82184 1.82585 1.83046 Alpha virt. eigenvalues -- 1.84584 1.84867 1.86242 1.86701 1.87647 Alpha virt. eigenvalues -- 1.89133 1.90594 1.91212 1.92275 1.93427 Alpha virt. eigenvalues -- 1.93822 1.94717 1.95928 1.97214 1.98033 Alpha virt. eigenvalues -- 1.99586 2.00146 2.01117 2.01644 2.02863 Alpha virt. eigenvalues -- 2.04086 2.05402 2.06889 2.07251 2.07851 Alpha virt. eigenvalues -- 2.09268 2.09490 2.10501 2.12431 2.13242 Alpha virt. eigenvalues -- 2.14673 2.14983 2.15710 2.17396 2.17752 Alpha virt. eigenvalues -- 2.18907 2.19280 2.21077 2.22570 2.23787 Alpha virt. eigenvalues -- 2.24422 2.25399 2.26455 2.27695 2.29752 Alpha virt. eigenvalues -- 2.32557 2.33552 2.34712 2.34904 2.37319 Alpha virt. eigenvalues -- 2.39312 2.40127 2.43176 2.44673 2.46653 Alpha virt. eigenvalues -- 2.46807 2.50258 2.52733 2.55717 2.56762 Alpha virt. eigenvalues -- 2.63139 2.64949 2.65694 2.69716 2.71024 Alpha virt. eigenvalues -- 2.71216 2.72645 2.81063 2.83540 2.85210 Alpha virt. eigenvalues -- 2.92269 2.93973 2.95440 2.96374 2.97931 Alpha virt. eigenvalues -- 3.03578 3.04240 3.04934 3.08937 3.09498 Alpha virt. eigenvalues -- 3.12412 3.14918 3.18157 3.22292 3.23551 Alpha virt. eigenvalues -- 3.25245 3.26749 3.27199 3.30617 3.31181 Alpha virt. eigenvalues -- 3.32222 3.32880 3.34962 3.35921 3.38734 Alpha virt. eigenvalues -- 3.39154 3.41490 3.42408 3.43964 3.44444 Alpha virt. eigenvalues -- 3.46756 3.46999 3.47688 3.48873 3.49886 Alpha virt. eigenvalues -- 3.50612 3.51891 3.52118 3.54088 3.54316 Alpha virt. eigenvalues -- 3.56560 3.57538 3.58234 3.58773 3.60383 Alpha virt. eigenvalues -- 3.61507 3.61689 3.62871 3.63770 3.65771 Alpha virt. eigenvalues -- 3.68081 3.68872 3.69094 3.69904 3.70862 Alpha virt. eigenvalues -- 3.71984 3.72559 3.73895 3.74873 3.75496 Alpha virt. eigenvalues -- 3.76935 3.78404 3.80094 3.80613 3.81578 Alpha virt. eigenvalues -- 3.82239 3.84023 3.84969 3.87310 3.88059 Alpha virt. eigenvalues -- 3.89413 3.90603 3.92502 3.93645 3.94617 Alpha virt. eigenvalues -- 3.95248 3.96474 3.97136 3.97706 3.99351 Alpha virt. eigenvalues -- 4.00287 4.02106 4.03348 4.04634 4.06501 Alpha virt. eigenvalues -- 4.07235 4.07771 4.08716 4.10063 4.11243 Alpha virt. eigenvalues -- 4.12760 4.14284 4.14463 4.16517 4.19470 Alpha virt. eigenvalues -- 4.20933 4.21943 4.23396 4.25283 4.25797 Alpha virt. eigenvalues -- 4.26861 4.27535 4.27826 4.30530 4.33876 Alpha virt. eigenvalues -- 4.35556 4.39245 4.39447 4.40479 4.41987 Alpha virt. eigenvalues -- 4.42526 4.44414 4.44772 4.46093 4.47212 Alpha virt. eigenvalues -- 4.49560 4.50942 4.52245 4.53242 4.54905 Alpha virt. eigenvalues -- 4.57450 4.58346 4.59760 4.61017 4.62583 Alpha virt. eigenvalues -- 4.64079 4.65925 4.66290 4.68361 4.69853 Alpha virt. eigenvalues -- 4.70940 4.71160 4.74362 4.75241 4.77222 Alpha virt. eigenvalues -- 4.78386 4.79642 4.82471 4.83653 4.85591 Alpha virt. eigenvalues -- 4.86335 4.89057 4.89829 4.90890 4.92893 Alpha virt. eigenvalues -- 4.93434 4.95927 4.96398 4.98189 4.99514 Alpha virt. eigenvalues -- 5.00919 5.02675 5.03884 5.06422 5.08397 Alpha virt. eigenvalues -- 5.08630 5.09704 5.11211 5.12191 5.15485 Alpha virt. eigenvalues -- 5.16791 5.17088 5.18713 5.20228 5.22050 Alpha virt. eigenvalues -- 5.24075 5.24607 5.26444 5.26644 5.28760 Alpha virt. eigenvalues -- 5.29783 5.31860 5.32242 5.35361 5.37306 Alpha virt. eigenvalues -- 5.37928 5.39881 5.42205 5.42991 5.44818 Alpha virt. eigenvalues -- 5.46646 5.47826 5.50773 5.53504 5.56457 Alpha virt. eigenvalues -- 5.57466 5.59067 5.60603 5.64080 5.67148 Alpha virt. eigenvalues -- 5.67484 5.75420 5.79452 5.82425 5.83951 Alpha virt. eigenvalues -- 5.84521 5.87525 5.90216 5.91754 5.95336 Alpha virt. eigenvalues -- 5.96235 5.97348 6.00616 6.02420 6.06815 Alpha virt. eigenvalues -- 6.07900 6.11273 6.15326 6.35477 6.38048 Alpha virt. eigenvalues -- 6.48874 6.52801 6.57529 6.58671 6.59637 Alpha virt. eigenvalues -- 6.63757 6.68198 6.69682 6.76271 6.77150 Alpha virt. eigenvalues -- 6.82787 7.08208 7.10228 7.21906 7.26939 Alpha virt. eigenvalues -- 7.36086 7.55948 7.66078 7.96343 8.32453 Alpha virt. eigenvalues -- 16.23942 16.69848 17.18923 17.41202 18.04477 Alpha virt. eigenvalues -- 18.47807 19.56540 Beta occ. eigenvalues -- -19.24383 -10.34214 -10.28455 -10.28306 -10.28243 Beta occ. eigenvalues -- -10.27056 -10.26776 -1.12278 -0.89930 -0.85628 Beta occ. eigenvalues -- -0.78907 -0.78732 -0.67350 -0.64238 -0.58425 Beta occ. eigenvalues -- -0.54679 -0.53866 -0.52176 -0.49767 -0.48780 Beta occ. eigenvalues -- -0.46706 -0.46436 -0.45921 -0.44127 -0.42901 Beta occ. eigenvalues -- -0.42100 -0.39597 -0.35458 Beta virt. eigenvalues -- 0.01304 0.03267 0.03798 0.04004 0.04360 Beta virt. eigenvalues -- 0.05516 0.05651 0.05853 0.06135 0.06400 Beta virt. eigenvalues -- 0.07742 0.08160 0.08415 0.08621 0.10814 Beta virt. eigenvalues -- 0.11083 0.11878 0.12077 0.12405 0.12845 Beta virt. eigenvalues -- 0.13200 0.13607 0.14103 0.14288 0.14381 Beta virt. eigenvalues -- 0.14782 0.15158 0.15464 0.16213 0.16694 Beta virt. eigenvalues -- 0.17066 0.17960 0.18109 0.18540 0.19067 Beta virt. eigenvalues -- 0.20541 0.21145 0.21929 0.23169 0.23305 Beta virt. eigenvalues -- 0.23653 0.23915 0.24398 0.24711 0.25873 Beta virt. eigenvalues -- 0.25947 0.26886 0.27512 0.27660 0.28559 Beta virt. eigenvalues -- 0.28947 0.29951 0.30611 0.30783 0.31358 Beta virt. eigenvalues -- 0.31435 0.32171 0.32581 0.32888 0.33596 Beta virt. eigenvalues -- 0.33949 0.34560 0.35222 0.35629 0.35756 Beta virt. eigenvalues -- 0.36614 0.36910 0.37559 0.38061 0.38709 Beta virt. eigenvalues -- 0.38877 0.39259 0.39461 0.40087 0.40553 Beta virt. eigenvalues -- 0.40984 0.41346 0.41865 0.42102 0.42591 Beta virt. eigenvalues -- 0.43009 0.43439 0.43624 0.44385 0.44468 Beta virt. eigenvalues -- 0.44930 0.45201 0.45377 0.45977 0.46325 Beta virt. eigenvalues -- 0.46655 0.47403 0.47926 0.48517 0.49589 Beta virt. eigenvalues -- 0.50064 0.50479 0.51584 0.52431 0.52619 Beta virt. eigenvalues -- 0.52960 0.53545 0.54029 0.54353 0.54685 Beta virt. eigenvalues -- 0.55548 0.55768 0.55918 0.56935 0.57163 Beta virt. eigenvalues -- 0.57305 0.58681 0.59273 0.60107 0.60986 Beta virt. eigenvalues -- 0.61131 0.61538 0.62098 0.62428 0.62896 Beta virt. eigenvalues -- 0.64042 0.64771 0.65092 0.65898 0.66289 Beta virt. eigenvalues -- 0.67844 0.68184 0.69311 0.70763 0.71644 Beta virt. eigenvalues -- 0.72505 0.73463 0.73959 0.74434 0.75031 Beta virt. eigenvalues -- 0.75596 0.76296 0.77120 0.78116 0.78607 Beta virt. eigenvalues -- 0.78930 0.79654 0.80469 0.81429 0.81555 Beta virt. eigenvalues -- 0.81818 0.82964 0.83251 0.83690 0.84377 Beta virt. eigenvalues -- 0.84775 0.84865 0.86055 0.86286 0.86709 Beta virt. eigenvalues -- 0.87488 0.88080 0.89618 0.90226 0.90548 Beta virt. eigenvalues -- 0.91493 0.92115 0.92641 0.93474 0.94009 Beta virt. eigenvalues -- 0.94530 0.94875 0.95456 0.96359 0.97919 Beta virt. eigenvalues -- 0.98360 0.98929 0.99297 1.00073 1.00633 Beta virt. eigenvalues -- 1.01376 1.01860 1.02116 1.03012 1.03088 Beta virt. eigenvalues -- 1.04258 1.04785 1.05991 1.06597 1.07511 Beta virt. eigenvalues -- 1.07624 1.08328 1.09018 1.09749 1.10325 Beta virt. eigenvalues -- 1.11081 1.11586 1.12477 1.12719 1.14455 Beta virt. eigenvalues -- 1.14536 1.15121 1.16358 1.17780 1.18369 Beta virt. eigenvalues -- 1.18758 1.19551 1.19839 1.20203 1.21011 Beta virt. eigenvalues -- 1.21953 1.22665 1.23451 1.24170 1.25712 Beta virt. eigenvalues -- 1.26335 1.27018 1.27786 1.27901 1.29143 Beta virt. eigenvalues -- 1.30187 1.30571 1.30827 1.31822 1.32032 Beta virt. eigenvalues -- 1.34185 1.35066 1.35880 1.37034 1.37750 Beta virt. eigenvalues -- 1.38232 1.38398 1.39333 1.41026 1.41286 Beta virt. eigenvalues -- 1.42054 1.42309 1.42767 1.44559 1.45210 Beta virt. eigenvalues -- 1.45619 1.45921 1.47298 1.48205 1.48932 Beta virt. eigenvalues -- 1.49831 1.50778 1.51732 1.52653 1.53621 Beta virt. eigenvalues -- 1.53983 1.55396 1.55920 1.57472 1.57722 Beta virt. eigenvalues -- 1.58292 1.58709 1.59133 1.60551 1.60619 Beta virt. eigenvalues -- 1.61227 1.61504 1.62474 1.62818 1.63583 Beta virt. eigenvalues -- 1.63715 1.64589 1.64844 1.65437 1.66620 Beta virt. eigenvalues -- 1.67154 1.69070 1.69662 1.70610 1.70798 Beta virt. eigenvalues -- 1.71900 1.72834 1.74091 1.74611 1.75165 Beta virt. eigenvalues -- 1.76468 1.76725 1.77785 1.78286 1.79358 Beta virt. eigenvalues -- 1.79837 1.81219 1.81690 1.82546 1.82629 Beta virt. eigenvalues -- 1.83365 1.84921 1.85023 1.86364 1.86838 Beta virt. eigenvalues -- 1.87867 1.89259 1.90734 1.91295 1.92364 Beta virt. eigenvalues -- 1.93547 1.93972 1.94834 1.96070 1.97617 Beta virt. eigenvalues -- 1.98322 1.99694 2.00364 2.01130 2.01786 Beta virt. eigenvalues -- 2.03075 2.04275 2.05544 2.07019 2.07401 Beta virt. eigenvalues -- 2.08094 2.09284 2.09585 2.10713 2.12622 Beta virt. eigenvalues -- 2.13501 2.14741 2.15097 2.15924 2.17508 Beta virt. eigenvalues -- 2.17965 2.19153 2.19399 2.21304 2.22650 Beta virt. eigenvalues -- 2.24034 2.24576 2.25554 2.26527 2.27903 Beta virt. eigenvalues -- 2.30016 2.32641 2.33673 2.34953 2.35313 Beta virt. eigenvalues -- 2.37556 2.39391 2.40335 2.43319 2.44915 Beta virt. eigenvalues -- 2.46716 2.47301 2.50481 2.52914 2.55897 Beta virt. eigenvalues -- 2.57126 2.63226 2.65213 2.65868 2.69971 Beta virt. eigenvalues -- 2.71208 2.71725 2.72832 2.81226 2.83811 Beta virt. eigenvalues -- 2.85645 2.92440 2.94081 2.95643 2.96466 Beta virt. eigenvalues -- 2.98200 3.04094 3.04623 3.05236 3.09090 Beta virt. eigenvalues -- 3.10028 3.13239 3.15327 3.19434 3.23288 Beta virt. eigenvalues -- 3.24580 3.25939 3.27098 3.27646 3.30886 Beta virt. eigenvalues -- 3.31513 3.32815 3.33236 3.35324 3.36563 Beta virt. eigenvalues -- 3.39134 3.39498 3.41839 3.42794 3.44167 Beta virt. eigenvalues -- 3.44768 3.47041 3.47709 3.47967 3.49840 Beta virt. eigenvalues -- 3.50558 3.50912 3.52252 3.52525 3.54361 Beta virt. eigenvalues -- 3.54652 3.56945 3.57927 3.58491 3.59340 Beta virt. eigenvalues -- 3.60605 3.61838 3.62025 3.63413 3.64136 Beta virt. eigenvalues -- 3.66140 3.68998 3.69229 3.69802 3.70406 Beta virt. eigenvalues -- 3.71141 3.72183 3.73105 3.74275 3.75331 Beta virt. eigenvalues -- 3.75874 3.77608 3.78756 3.80303 3.80846 Beta virt. eigenvalues -- 3.81909 3.82792 3.84650 3.85281 3.87968 Beta virt. eigenvalues -- 3.88669 3.89820 3.90875 3.92907 3.93988 Beta virt. eigenvalues -- 3.94844 3.95537 3.97123 3.97484 3.97844 Beta virt. eigenvalues -- 3.99749 4.00849 4.02573 4.03534 4.05089 Beta virt. eigenvalues -- 4.06970 4.07712 4.08069 4.09021 4.10446 Beta virt. eigenvalues -- 4.11473 4.13147 4.14500 4.14875 4.16882 Beta virt. eigenvalues -- 4.20172 4.21196 4.22155 4.23728 4.25494 Beta virt. eigenvalues -- 4.26255 4.27131 4.27915 4.27972 4.30876 Beta virt. eigenvalues -- 4.34353 4.36062 4.39362 4.39822 4.41028 Beta virt. eigenvalues -- 4.42114 4.43052 4.44611 4.44921 4.46637 Beta virt. eigenvalues -- 4.47380 4.49891 4.51223 4.52454 4.53675 Beta virt. eigenvalues -- 4.55182 4.57948 4.58633 4.59960 4.61315 Beta virt. eigenvalues -- 4.62788 4.64348 4.66215 4.66604 4.68520 Beta virt. eigenvalues -- 4.70122 4.71184 4.71272 4.74548 4.75516 Beta virt. eigenvalues -- 4.77385 4.78623 4.79792 4.82686 4.83835 Beta virt. eigenvalues -- 4.85749 4.86592 4.89394 4.90072 4.91243 Beta virt. eigenvalues -- 4.93051 4.93737 4.96177 4.96569 4.98595 Beta virt. eigenvalues -- 4.99884 5.01164 5.02996 5.04189 5.06615 Beta virt. eigenvalues -- 5.08614 5.09312 5.09908 5.11634 5.12295 Beta virt. eigenvalues -- 5.15805 5.16953 5.17389 5.18881 5.20384 Beta virt. eigenvalues -- 5.22266 5.24342 5.24809 5.26797 5.27031 Beta virt. eigenvalues -- 5.29021 5.29895 5.32079 5.32413 5.35598 Beta virt. eigenvalues -- 5.37411 5.38043 5.40038 5.42411 5.43209 Beta virt. eigenvalues -- 5.45006 5.46868 5.48036 5.50941 5.53754 Beta virt. eigenvalues -- 5.56580 5.57717 5.59136 5.60700 5.64190 Beta virt. eigenvalues -- 5.67479 5.67729 5.75867 5.79611 5.82523 Beta virt. eigenvalues -- 5.84061 5.84656 5.87836 5.90288 5.91975 Beta virt. eigenvalues -- 5.95590 5.96325 5.97575 6.00683 6.02618 Beta virt. eigenvalues -- 6.07003 6.08064 6.11525 6.15456 6.35956 Beta virt. eigenvalues -- 6.38294 6.48930 6.53049 6.57620 6.58697 Beta virt. eigenvalues -- 6.59726 6.63787 6.68216 6.69714 6.76290 Beta virt. eigenvalues -- 6.77197 6.82814 7.08237 7.10261 7.21934 Beta virt. eigenvalues -- 7.26997 7.36120 7.55960 7.66112 7.96386 Beta virt. eigenvalues -- 8.32500 16.25245 16.70193 17.18926 17.41343 Beta virt. eigenvalues -- 18.04514 18.48007 19.56773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.975303 0.435623 0.483886 0.462267 -0.762824 0.075122 2 H 0.435623 0.349865 0.017823 -0.000526 -0.073261 -0.012115 3 H 0.483886 0.017823 0.392906 -0.002164 -0.093779 -0.034357 4 H 0.462267 -0.000526 -0.002164 0.388048 -0.053662 0.007311 5 C -0.762824 -0.073261 -0.093779 -0.053662 5.565033 0.056238 6 C 0.075122 -0.012115 -0.034357 0.007311 0.056238 5.919700 7 H 0.022366 -0.000101 0.002268 0.005545 0.093852 0.322306 8 H -0.112949 -0.009086 -0.040080 -0.003758 -0.088063 0.538199 9 C -0.039085 0.003681 0.006526 -0.003516 0.093959 -0.290563 10 H -0.053890 -0.000452 -0.007574 -0.003928 0.068810 0.025671 11 H 0.000069 -0.000278 -0.000259 -0.000006 -0.042055 0.010794 12 C 0.008813 0.000322 -0.000370 0.000883 0.002938 0.031558 13 H -0.000242 -0.000048 0.000071 0.000096 0.003614 0.007775 14 H 0.001280 0.000140 -0.000015 0.000037 0.001526 0.001017 15 H 0.002882 -0.000079 -0.000087 0.000253 -0.006466 -0.013143 16 C -0.092697 -0.011704 0.012625 -0.025717 -0.285496 -0.087992 17 H 0.015195 0.000035 0.003090 -0.000229 -0.067201 -0.017228 18 H -0.015083 -0.001821 -0.001267 -0.002421 0.005012 -0.007238 19 H -0.052949 -0.003782 -0.002253 -0.011768 -0.050774 -0.005464 20 O 0.029468 0.002338 0.017176 0.009505 -0.605995 0.064504 7 8 9 10 11 12 1 C 0.022366 -0.112949 -0.039085 -0.053890 0.000069 0.008813 2 H -0.000101 -0.009086 0.003681 -0.000452 -0.000278 0.000322 3 H 0.002268 -0.040080 0.006526 -0.007574 -0.000259 -0.000370 4 H 0.005545 -0.003758 -0.003516 -0.003928 -0.000006 0.000883 5 C 0.093852 -0.088063 0.093959 0.068810 -0.042055 0.002938 6 C 0.322306 0.538199 -0.290563 0.025671 0.010794 0.031558 7 H 0.459448 -0.096254 -0.059073 -0.010640 -0.027914 0.009659 8 H -0.096254 0.669051 -0.146832 0.024458 0.035142 -0.007674 9 C -0.059073 -0.146832 6.901073 0.003018 0.268585 -0.165160 10 H -0.010640 0.024458 0.003018 0.707014 -0.001358 0.001505 11 H -0.027914 0.035142 0.268585 -0.001358 0.500890 -0.065743 12 C 0.009659 -0.007674 -0.165160 0.001505 -0.065743 5.852571 13 H 0.004693 -0.008528 -0.043504 0.000396 -0.008366 0.403502 14 H -0.000932 -0.001518 -0.041072 0.001663 -0.003938 0.456395 15 H -0.000314 0.003372 0.015690 -0.004757 0.000410 0.344981 16 C -0.015255 0.020707 -0.002973 -0.003542 0.017005 -0.000750 17 H 0.000543 -0.005160 -0.019543 -0.001190 -0.008259 0.003722 18 H -0.011706 0.005544 0.002804 -0.003775 0.002994 0.000580 19 H -0.001676 0.004247 0.009574 0.011880 0.002976 -0.001362 20 O -0.009878 0.001575 -0.000314 0.093735 0.008311 0.001431 13 14 15 16 17 18 1 C -0.000242 0.001280 0.002882 -0.092697 0.015195 -0.015083 2 H -0.000048 0.000140 -0.000079 -0.011704 0.000035 -0.001821 3 H 0.000071 -0.000015 -0.000087 0.012625 0.003090 -0.001267 4 H 0.000096 0.000037 0.000253 -0.025717 -0.000229 -0.002421 5 C 0.003614 0.001526 -0.006466 -0.285496 -0.067201 0.005012 6 C 0.007775 0.001017 -0.013143 -0.087992 -0.017228 -0.007238 7 H 0.004693 -0.000932 -0.000314 -0.015255 0.000543 -0.011706 8 H -0.008528 -0.001518 0.003372 0.020707 -0.005160 0.005544 9 C -0.043504 -0.041072 0.015690 -0.002973 -0.019543 0.002804 10 H 0.000396 0.001663 -0.004757 -0.003542 -0.001190 -0.003775 11 H -0.008366 -0.003938 0.000410 0.017005 -0.008259 0.002994 12 C 0.403502 0.456395 0.344981 -0.000750 0.003722 0.000580 13 H 0.340700 0.008037 0.003834 -0.000726 -0.000023 -0.000030 14 H 0.008037 0.360807 -0.001873 -0.000454 0.000711 -0.000060 15 H 0.003834 -0.001873 0.330911 -0.001259 -0.000309 0.000186 16 C -0.000726 -0.000454 -0.001259 6.454253 0.432236 0.380650 17 H -0.000023 0.000711 -0.000309 0.432236 0.354008 0.002732 18 H -0.000030 -0.000060 0.000186 0.380650 0.002732 0.349140 19 H -0.000067 -0.000267 -0.000144 0.488198 0.000738 0.002481 20 O 0.000585 0.000006 0.003225 0.121315 0.005464 0.002436 19 20 1 C -0.052949 0.029468 2 H -0.003782 0.002338 3 H -0.002253 0.017176 4 H -0.011768 0.009505 5 C -0.050774 -0.605995 6 C -0.005464 0.064504 7 H -0.001676 -0.009878 8 H 0.004247 0.001575 9 C 0.009574 -0.000314 10 H 0.011880 0.093735 11 H 0.002976 0.008311 12 C -0.001362 0.001431 13 H -0.000067 0.000585 14 H -0.000267 0.000006 15 H -0.000144 0.003225 16 C 0.488198 0.121315 17 H 0.000738 0.005464 18 H 0.002481 0.002436 19 H 0.388213 0.005303 20 O 0.005303 9.157735 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.008306 -0.000923 0.005358 -0.002110 0.002402 -0.007423 2 H -0.000923 0.000930 -0.000720 -0.000113 0.001526 -0.002573 3 H 0.005358 -0.000720 0.004061 0.000110 -0.009645 0.001328 4 H -0.002110 -0.000113 0.000110 -0.002044 0.002796 0.000138 5 C 0.002402 0.001526 -0.009645 0.002796 0.029213 0.039473 6 C -0.007423 -0.002573 0.001328 0.000138 0.039473 -0.067394 7 H -0.001214 0.001110 -0.000049 -0.000329 0.007073 0.006939 8 H -0.000674 -0.000412 -0.001407 0.000610 -0.006855 0.020554 9 C -0.000376 0.000166 -0.000389 0.000015 -0.033546 -0.091378 10 H 0.000240 0.000020 -0.000073 0.000032 -0.001636 0.002171 11 H 0.000240 -0.000002 -0.000009 0.000050 -0.000788 0.004847 12 C 0.001647 0.000244 0.000498 -0.000180 -0.003611 0.024911 13 H 0.000174 0.000030 0.000092 -0.000009 0.000549 0.007180 14 H -0.000096 -0.000012 0.000009 -0.000015 0.000305 -0.001720 15 H -0.000289 0.000020 -0.000183 -0.000015 -0.000234 -0.000611 16 C -0.000482 -0.000390 -0.000754 0.001252 0.000618 0.000558 17 H -0.000222 0.000160 0.000428 -0.000618 -0.005916 -0.004696 18 H -0.000364 -0.000078 0.000101 -0.000336 -0.000645 -0.000046 19 H 0.000412 -0.000087 -0.000682 0.001698 0.006074 -0.000039 20 O -0.001856 -0.000212 0.001101 -0.000298 0.002520 0.001772 7 8 9 10 11 12 1 C -0.001214 -0.000674 -0.000376 0.000240 0.000240 0.001647 2 H 0.001110 -0.000412 0.000166 0.000020 -0.000002 0.000244 3 H -0.000049 -0.001407 -0.000389 -0.000073 -0.000009 0.000498 4 H -0.000329 0.000610 0.000015 0.000032 0.000050 -0.000180 5 C 0.007073 -0.006855 -0.033546 -0.001636 -0.000788 -0.003611 6 C 0.006939 0.020554 -0.091378 0.002171 0.004847 0.024911 7 H 0.011102 0.000485 0.013299 0.000171 0.000096 -0.001267 8 H 0.000485 0.017129 -0.040732 -0.000370 0.002505 0.001638 9 C 0.013299 -0.040732 1.356486 0.010150 -0.039215 -0.091340 10 H 0.000171 -0.000370 0.010150 -0.007094 0.000653 -0.002449 11 H 0.000096 0.002505 -0.039215 0.000653 -0.068377 0.002993 12 C -0.001267 0.001638 -0.091340 -0.002449 0.002993 -0.011296 13 H 0.000177 0.000123 -0.018168 0.000173 0.001191 0.023924 14 H -0.000116 -0.000029 0.006888 -0.000109 -0.001905 0.002975 15 H 0.000211 -0.000043 -0.006540 -0.000333 -0.000693 0.006494 16 C 0.002507 -0.000996 -0.004820 -0.000901 -0.000530 0.000889 17 H -0.001237 -0.000521 0.004544 0.000830 0.000985 0.000225 18 H -0.000536 0.000341 -0.000108 0.000068 0.000612 0.000045 19 H 0.001104 -0.000154 0.002017 -0.000379 -0.000247 0.000068 20 O 0.000082 0.000025 -0.012903 0.003519 -0.000695 0.002781 13 14 15 16 17 18 1 C 0.000174 -0.000096 -0.000289 -0.000482 -0.000222 -0.000364 2 H 0.000030 -0.000012 0.000020 -0.000390 0.000160 -0.000078 3 H 0.000092 0.000009 -0.000183 -0.000754 0.000428 0.000101 4 H -0.000009 -0.000015 -0.000015 0.001252 -0.000618 -0.000336 5 C 0.000549 0.000305 -0.000234 0.000618 -0.005916 -0.000645 6 C 0.007180 -0.001720 -0.000611 0.000558 -0.004696 -0.000046 7 H 0.000177 -0.000116 0.000211 0.002507 -0.001237 -0.000536 8 H 0.000123 -0.000029 -0.000043 -0.000996 -0.000521 0.000341 9 C -0.018168 0.006888 -0.006540 -0.004820 0.004544 -0.000108 10 H 0.000173 -0.000109 -0.000333 -0.000901 0.000830 0.000068 11 H 0.001191 -0.001905 -0.000693 -0.000530 0.000985 0.000612 12 C 0.023924 0.002975 0.006494 0.000889 0.000225 0.000045 13 H 0.036803 -0.001730 -0.001708 -0.000245 -0.000203 0.000018 14 H -0.001730 0.004867 0.001643 0.000117 0.000158 -0.000015 15 H -0.001708 0.001643 0.014717 0.000237 0.000048 0.000002 16 C -0.000245 0.000117 0.000237 0.006711 0.007963 -0.000156 17 H -0.000203 0.000158 0.000048 0.007963 0.002346 -0.002162 18 H 0.000018 -0.000015 0.000002 -0.000156 -0.002162 0.002923 19 H 0.000050 -0.000034 0.000016 -0.006930 0.001300 0.000678 20 O -0.000110 0.000089 -0.000085 0.000019 0.000231 0.000190 19 20 1 C 0.000412 -0.001856 2 H -0.000087 -0.000212 3 H -0.000682 0.001101 4 H 0.001698 -0.000298 5 C 0.006074 0.002520 6 C -0.000039 0.001772 7 H 0.001104 0.000082 8 H -0.000154 0.000025 9 C 0.002017 -0.012903 10 H -0.000379 0.003519 11 H -0.000247 -0.000695 12 C 0.000068 0.002781 13 H 0.000050 -0.000110 14 H -0.000034 0.000089 15 H 0.000016 -0.000085 16 C -0.006930 0.000019 17 H 0.001300 0.000231 18 H 0.000678 0.000190 19 H -0.004120 -0.000478 20 O -0.000478 0.007610 Mulliken charges and spin densities: 1 2 1 C -1.382553 0.002749 2 H 0.303425 -0.001317 3 H 0.245834 -0.000824 4 H 0.233751 0.000633 5 C 2.238596 0.029673 6 C -0.592095 -0.066011 7 H 0.313063 0.039607 8 H 0.217609 -0.008783 9 C -0.493274 1.054051 10 H 0.152957 0.004682 11 H 0.311001 -0.098289 12 C -0.877799 -0.040813 13 H 0.288232 0.048312 14 H 0.218510 0.011267 15 H 0.322687 0.012655 16 C -1.398424 0.004667 17 H 0.300669 0.003641 18 H 0.288843 0.000531 19 H 0.216895 0.000265 20 O -0.907926 0.003302 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.599544 0.001241 5 C 2.238596 0.029673 6 C -0.061423 -0.035187 9 C -0.182273 0.955762 12 C -0.048370 0.031422 16 C -0.592017 0.009104 20 O -0.754969 0.007984 Electronic spatial extent (au): = 945.3262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8981 Y= 0.9592 Z= -1.0035 Tot= 1.6534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6986 YY= -46.4302 ZZ= -47.0693 XY= -0.6228 XZ= 2.6146 YZ= 1.8130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3675 YY= -0.3641 ZZ= -1.0033 XY= -0.6228 XZ= 2.6146 YZ= 1.8130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4326 YYY= -2.3101 ZZZ= 4.1576 XYY= 1.0870 XXY= -0.1435 XXZ= 2.5799 XZZ= 2.3840 YZZ= 2.8933 YYZ= 0.0406 XYZ= -0.1305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -829.3943 YYYY= -254.0831 ZZZZ= -201.7065 XXXY= 1.6556 XXXZ= -5.3818 YYYX= 4.7890 YYYZ= -1.3083 ZZZX= 9.4971 ZZZY= -0.0095 XXYY= -183.0292 XXZZ= -174.8603 YYZZ= -79.3771 XXYZ= 2.5678 YYXZ= 0.0717 ZZXY= -4.1627 N-N= 3.287788701973D+02 E-N=-1.382270188130D+03 KE= 3.097040789969D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00220 -2.47477 -0.88306 -0.82550 2 H(1) -0.00002 -0.09552 -0.03408 -0.03186 3 H(1) 0.00007 0.32445 0.11577 0.10822 4 H(1) 0.00060 2.69739 0.96249 0.89975 5 C(13) 0.04983 56.01761 19.98848 18.68546 6 C(13) -0.02728 -30.67004 -10.94383 -10.23042 7 H(1) 0.01437 64.23150 22.91939 21.42532 8 H(1) 0.00196 8.74517 3.12049 2.91707 9 C(13) 0.03073 34.55175 12.32892 11.52522 10 H(1) -0.00052 -2.33211 -0.83215 -0.77791 11 H(1) -0.01309 -58.50199 -20.87496 -19.51416 12 C(13) -0.02699 -30.33923 -10.82579 -10.12008 13 H(1) 0.03005 134.32588 47.93081 44.80629 14 H(1) 0.00366 16.34837 5.83350 5.45323 15 H(1) 0.01284 57.39678 20.48060 19.14551 16 C(13) -0.00098 -1.09924 -0.39223 -0.36667 17 H(1) 0.00001 0.03884 0.01386 0.01296 18 H(1) 0.00010 0.46396 0.16555 0.15476 19 H(1) -0.00004 -0.16407 -0.05854 -0.05473 20 O(17) 0.00021 -0.12751 -0.04550 -0.04253 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005199 -0.002173 -0.003026 2 Atom 0.003136 -0.002016 -0.001120 3 Atom 0.001404 0.000741 -0.002146 4 Atom 0.002789 -0.001438 -0.001351 5 Atom 0.049368 -0.039775 -0.009592 6 Atom 0.004304 -0.007970 0.003665 7 Atom 0.004782 -0.006698 0.001916 8 Atom -0.002309 0.007242 -0.004933 9 Atom -0.300983 -0.527544 0.828527 10 Atom 0.003905 -0.009905 0.006000 11 Atom -0.060853 0.069511 -0.008658 12 Atom 0.003669 -0.009422 0.005753 13 Atom 0.007380 -0.001096 -0.006284 14 Atom 0.011284 -0.008653 -0.002632 15 Atom -0.004347 0.007603 -0.003256 16 Atom 0.007155 -0.001100 -0.006055 17 Atom 0.006365 0.000244 -0.006609 18 Atom 0.003672 -0.001175 -0.002497 19 Atom 0.003527 -0.001360 -0.002167 20 Atom -0.004401 0.012744 -0.008343 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004357 0.002220 0.001006 2 Atom 0.001786 0.001588 0.000520 3 Atom 0.003213 0.000267 0.000533 4 Atom 0.001501 -0.000478 0.000170 5 Atom -0.002700 -0.049825 0.004955 6 Atom 0.009329 0.005994 0.005375 7 Atom 0.003549 0.012201 0.002459 8 Atom 0.010805 0.003597 0.005265 9 Atom -0.065595 -0.587594 0.155304 10 Atom 0.007805 -0.013237 -0.006346 11 Atom 0.006941 -0.029182 -0.006264 12 Atom -0.011739 -0.003907 -0.002603 13 Atom -0.012234 -0.002076 0.002389 14 Atom -0.001124 0.009683 -0.001660 15 Atom -0.007250 0.005658 -0.009487 16 Atom -0.000368 0.000771 0.002813 17 Atom -0.008736 -0.002437 0.002894 18 Atom -0.003480 0.001625 -0.000987 19 Atom -0.001827 -0.001710 0.000800 20 Atom 0.024765 0.007802 0.019321 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0042 -0.563 -0.201 -0.188 -0.4270 0.9037 0.0330 1 C(13) Bbb -0.0036 -0.480 -0.171 -0.160 -0.1855 -0.1233 0.9749 Bcc 0.0078 1.043 0.372 0.348 0.8851 0.4101 0.2202 Baa -0.0026 -1.374 -0.490 -0.458 -0.2926 0.9560 -0.0226 2 H(1) Bbb -0.0016 -0.876 -0.313 -0.292 -0.2921 -0.0669 0.9541 Bcc 0.0042 2.250 0.803 0.751 0.9105 0.2858 0.2988 Baa -0.0024 -1.276 -0.455 -0.426 0.4081 -0.5433 0.7337 3 H(1) Bbb -0.0020 -1.045 -0.373 -0.349 -0.5376 0.5066 0.6741 Bcc 0.0044 2.321 0.828 0.774 0.7379 0.6695 0.0853 Baa -0.0021 -1.097 -0.391 -0.366 -0.3063 0.8572 -0.4141 4 H(1) Bbb -0.0012 -0.665 -0.237 -0.222 -0.0490 0.4202 0.9061 Bcc 0.0033 1.762 0.629 0.588 0.9507 0.2978 -0.0867 Baa -0.0421 -5.651 -2.016 -1.885 -0.2618 0.8101 -0.5245 5 C(13) Bbb -0.0359 -4.813 -1.717 -1.605 0.4231 0.5848 0.6921 Bcc 0.0780 10.464 3.734 3.490 0.8674 -0.0408 -0.4959 Baa -0.0133 -1.778 -0.634 -0.593 -0.4298 0.8933 -0.1315 6 C(13) Bbb -0.0016 -0.217 -0.077 -0.072 -0.5707 -0.1559 0.8063 Bcc 0.0149 1.995 0.712 0.665 0.6997 0.4216 0.5767 Baa -0.0091 -4.856 -1.733 -1.620 -0.6719 0.2994 0.6774 7 H(1) Bbb -0.0073 -3.910 -1.395 -1.304 0.0713 0.9365 -0.3432 Bcc 0.0164 8.766 3.128 2.924 0.7372 0.1823 0.6506 Baa -0.0094 -4.991 -1.781 -1.665 0.8444 -0.5332 -0.0520 8 H(1) Bbb -0.0068 -3.654 -1.304 -1.219 -0.1123 -0.2711 0.9560 Bcc 0.0162 8.645 3.085 2.884 0.5239 0.8014 0.2888 Baa -0.5513 -73.974 -26.396 -24.675 0.9139 -0.0796 0.3981 9 C(13) Bbb -0.5450 -73.135 -26.096 -24.395 0.1139 0.9915 -0.0634 Bcc 1.0963 147.109 52.492 49.070 -0.3897 0.1033 0.9151 Baa -0.0134 -7.168 -2.558 -2.391 -0.3858 0.9218 0.0382 10 H(1) Bbb -0.0080 -4.253 -1.517 -1.418 0.6475 0.2410 0.7230 Bcc 0.0214 11.420 4.075 3.809 -0.6572 -0.3037 0.6898 Baa -0.0740 -39.485 -14.089 -13.171 0.9137 -0.0265 0.4055 11 H(1) Bbb 0.0033 1.756 0.627 0.586 -0.3992 0.1277 0.9079 Bcc 0.0707 37.729 13.463 12.585 0.0758 0.9915 -0.1061 Baa -0.0171 -2.295 -0.819 -0.766 0.5096 0.8408 0.1829 12 C(13) Bbb 0.0057 0.765 0.273 0.255 0.2416 -0.3438 0.9074 Bcc 0.0114 1.530 0.546 0.510 0.8258 -0.4182 -0.3783 Baa -0.0100 -5.320 -1.898 -1.775 0.5448 0.8097 -0.2179 13 H(1) Bbb -0.0065 -3.486 -1.244 -1.163 0.2343 0.1025 0.9667 Bcc 0.0165 8.806 3.142 2.937 0.8051 -0.5778 -0.1339 Baa -0.0093 -4.970 -1.773 -1.658 -0.1698 0.8704 0.4621 14 H(1) Bbb -0.0071 -3.766 -1.344 -1.256 -0.4308 -0.4873 0.7596 Bcc 0.0164 8.736 3.117 2.914 0.8863 -0.0701 0.4577 Baa -0.0097 -5.169 -1.844 -1.724 -0.5787 0.1923 0.7926 15 H(1) Bbb -0.0073 -3.903 -1.393 -1.302 0.7144 0.5882 0.3789 Bcc 0.0170 9.072 3.237 3.026 -0.3933 0.7855 -0.4777 Baa -0.0074 -0.990 -0.353 -0.330 -0.0587 -0.4111 0.9097 16 C(13) Bbb 0.0002 0.023 0.008 0.008 0.0025 0.9112 0.4120 Bcc 0.0072 0.967 0.345 0.323 0.9983 -0.0265 0.0524 Baa -0.0078 -4.144 -1.479 -1.382 -0.1365 -0.4649 0.8748 17 H(1) Bbb -0.0055 -2.919 -1.042 -0.974 0.5886 0.6722 0.4491 Bcc 0.0132 7.063 2.520 2.356 0.7968 -0.5762 -0.1818 Baa -0.0031 -1.645 -0.587 -0.549 0.2537 0.7675 0.5888 18 H(1) Bbb -0.0028 -1.512 -0.540 -0.504 -0.4363 -0.4524 0.7778 Bcc 0.0059 3.157 1.126 1.053 0.8633 -0.4542 0.2200 Baa -0.0027 -1.462 -0.522 -0.488 0.1576 -0.3306 0.9305 19 H(1) Bbb -0.0019 -1.019 -0.364 -0.340 0.3787 0.8905 0.2522 Bcc 0.0047 2.481 0.885 0.828 0.9120 -0.3126 -0.2655 Baa -0.0247 1.786 0.637 0.596 -0.6033 0.6428 -0.4720 20 O(17) Bbb -0.0144 1.043 0.372 0.348 -0.6156 0.0008 0.7880 Bcc 0.0391 -2.830 -1.010 -0.944 0.5069 0.7660 0.3953 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O1(2)\ROOT\02-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M004\\0,2\C,-1.9363473 875,-1.0116251524,-0.4233174096\H,-2.1960448838,-0.8671786612,-1.47225 41624\H,-1.6130380576,-2.0426004734,-0.2815607369\H,-2.8273929127,-0.8 453083747,0.1816667328\C,-0.8340717939,-0.0516533453,-0.0080836391\C,0 .4387388364,-0.3130792306,-0.8528592791\H,0.1940091561,-0.086683941,-1 .8964641012\H,0.652171782,-1.3831671617,-0.7935657251\C,1.6337551698,0 .4588381784,-0.4181330527\H,0.1686773414,0.2111878494,1.6377232998\H,1 .7114705636,1.5033004348,-0.6915568825\C,2.7959278381,-0.2024739291,0. 2281931364\H,3.4105063858,-0.7422652118,-0.5057561234\H,3.449812388,0. 5114825641,0.7283265477\H,2.4720545777,-0.9492563978,0.9584607321\C,-1 .2998552163,1.3955505782,-0.1482623558\H,-0.5264658113,2.0881161549,0. 1876419004\H,-1.5386852298,1.6310753482,-1.1864497655\H,-2.1896081745, 1.5578333505,0.459372403\O,-0.5651575716,-0.3420795796,1.3606014811\\V ersion=EM64L-G09RevD.01\State=2-A\HF=-311.6613582\S2=0.754977\S2-1=0.\ S2A=0.750019\RMSD=9.138e-09\RMSF=9.276e-06\Dipole=0.3571781,0.3266659, -0.4345804\Quadrupole=0.9363111,0.0756287,-1.0119398,-0.206528,2.01098 68,1.2656325\PG=C01 [X(C6H13O1)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 7 days 0 hours 29 minutes 21.7 seconds. File lengths (MBytes): RWF= 410 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 2 22:46:53 2018. 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: "2-ma-14-f04-avtz.chk" ---- M004 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.9363473875,-1.0116251524,-0.4233174096 H,0,-2.1960448838,-0.8671786612,-1.4722541624 H,0,-1.6130380576,-2.0426004734,-0.2815607369 H,0,-2.8273929127,-0.8453083747,0.1816667328 C,0,-0.8340717939,-0.0516533453,-0.0080836391 C,0,0.4387388364,-0.3130792306,-0.8528592791 H,0,0.1940091561,-0.086683941,-1.8964641012 H,0,0.652171782,-1.3831671617,-0.7935657251 C,0,1.6337551698,0.4588381784,-0.4181330527 H,0,0.1686773414,0.2111878494,1.6377232998 H,0,1.7114705636,1.5033004348,-0.6915568825 C,0,2.7959278381,-0.2024739291,0.2281931364 H,0,3.4105063858,-0.7422652118,-0.5057561234 H,0,3.449812388,0.5114825641,0.7283265477 H,0,2.4720545777,-0.9492563978,0.9584607321 C,0,-1.2998552163,1.3955505782,-0.1482623558 H,0,-0.5264658113,2.0881161549,0.1876419004 H,0,-1.5386852298,1.6310753482,-1.1864497655 H,0,-2.1896081745,1.5578333505,0.459372403 O,0,-0.5651575716,-0.3420795796,1.3606014811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5195 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5499 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5268 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4248 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0956 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0928 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4876 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0825 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4852 calculate D2E/DX2 analytically ! ! R13 R(10,20) 0.9599 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.099 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0936 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0912 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.091 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7342 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6106 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.6103 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3457 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2993 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.1819 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.8906 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 110.6366 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 105.7027 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 111.1241 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 109.5255 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 109.816 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5122 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.2176 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.3879 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.3179 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.5237 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.5955 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 118.9832 calculate D2E/DX2 analytically ! ! A20 A(6,9,12) 121.6507 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.9075 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.4492 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 112.1824 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.2807 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.0233 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 106.0326 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.5812 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 110.9245 calculate D2E/DX2 analytically ! ! A29 A(5,16,18) 111.025 calculate D2E/DX2 analytically ! ! A30 A(5,16,19) 109.8221 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 108.1238 calculate D2E/DX2 analytically ! ! A32 A(17,16,19) 108.2146 calculate D2E/DX2 analytically ! ! A33 A(18,16,19) 108.6481 calculate D2E/DX2 analytically ! ! A34 A(5,20,10) 107.7062 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.0366 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 62.042 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) -179.1311 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 59.293 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -177.6284 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -58.8015 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.8644 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -58.057 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 60.7699 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 63.9247 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -51.1984 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -172.9342 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -58.8668 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -173.9899 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 64.2743 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 179.6261 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 64.503 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -57.2328 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 177.6618 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -62.0897 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 58.088 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -59.9777 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 60.2708 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -179.5516 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 61.3594 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) -178.3921 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -58.2145 calculate D2E/DX2 analytically ! ! D28 D(1,5,20,10) 176.4048 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,10) 58.0665 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,10) -64.2251 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -77.9598 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,12) 109.898 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 43.5405 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,12) -128.6017 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 161.6174 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) -10.5248 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 75.9247 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -164.0832 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) -42.2055 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -96.2232 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 23.7688 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 145.6466 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 6 0 -1.936347 -1.011625 -0.423317 2 1 0 -2.196045 -0.867179 -1.472254 3 1 0 -1.613038 -2.042600 -0.281561 4 1 0 -2.827393 -0.845308 0.181667 5 6 0 -0.834072 -0.051653 -0.008084 6 6 0 0.438739 -0.313079 -0.852859 7 1 0 0.194009 -0.086684 -1.896464 8 1 0 0.652172 -1.383167 -0.793566 9 6 0 1.633755 0.458838 -0.418133 10 1 0 0.168677 0.211188 1.637723 11 1 0 1.711471 1.503300 -0.691557 12 6 0 2.795928 -0.202474 0.228193 13 1 0 3.410506 -0.742265 -0.505756 14 1 0 3.449812 0.511483 0.728327 15 1 0 2.472055 -0.949256 0.958461 16 6 0 -1.299855 1.395551 -0.148262 17 1 0 -0.526466 2.088116 0.187642 18 1 0 -1.538685 1.631075 -1.186450 19 1 0 -2.189608 1.557833 0.459372 20 8 0 -0.565158 -0.342080 1.360601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090218 0.000000 3 H 1.089740 1.771797 0.000000 4 H 1.089784 1.770461 1.767129 0.000000 5 C 1.519532 2.159594 2.155330 2.153885 0.000000 6 C 2.512669 2.762745 2.743613 3.467150 1.549850 7 H 2.750290 2.549801 3.114312 3.744731 2.150386 8 H 2.641128 2.973079 2.414162 3.653456 2.144489 9 C 3.861078 4.187703 4.100916 4.686406 2.553216 10 H 3.189716 4.052992 3.455101 3.494671 1.945063 11 H 4.438849 4.636522 4.877896 5.184570 3.060197 12 C 4.844958 5.315369 4.804674 5.660136 3.640806 13 H 5.354269 5.690619 5.193952 6.276508 4.329095 14 H 5.714618 6.214416 5.759832 6.445388 4.383045 15 H 4.620304 5.263674 4.406930 5.357085 3.559546 16 C 2.505049 2.770569 3.454958 2.731972 1.526762 17 H 3.459687 3.778428 4.296930 3.728174 2.170609 18 H 2.779275 2.599053 3.784210 3.108856 2.171774 19 H 2.728626 3.100307 3.720825 2.501795 2.155561 20 O 2.347513 3.310679 2.585831 2.600161 1.424767 6 7 8 9 10 6 C 0.000000 7 H 1.095563 0.000000 8 H 1.092775 1.762716 0.000000 9 C 1.487584 2.134461 2.120717 0.000000 10 H 2.559451 3.546808 2.947355 2.536598 0.000000 11 H 2.223758 2.506500 3.076396 1.082452 3.078199 12 C 2.595621 3.361184 2.652116 1.485165 3.010039 13 H 3.022596 3.565068 2.846401 2.146432 4.001629 14 H 3.499516 4.224640 3.705759 2.148303 3.418044 15 H 2.796422 3.752881 2.563172 2.140207 2.667129 16 C 2.537436 2.735847 3.456602 3.091331 2.597893 17 H 2.789265 3.097150 3.794965 2.772736 2.471603 18 H 2.793067 2.541072 3.746981 3.468260 3.592648 19 H 3.482883 3.733100 4.277271 4.073808 2.960317 20 O 2.430650 3.354108 2.684435 2.939487 0.959904 11 12 13 14 15 11 H 0.000000 12 C 2.220733 0.000000 13 H 2.822022 1.098983 0.000000 14 H 2.453896 1.089694 1.759656 0.000000 15 H 3.052226 1.093558 1.751419 1.772775 0.000000 16 C 3.061840 4.412577 5.185129 4.910125 4.577145 17 H 2.474542 4.035684 4.898123 4.311485 4.337156 18 H 3.290100 4.914467 5.530876 5.459392 5.229224 19 H 4.067681 5.292230 6.130515 5.741973 5.316548 20 O 3.577683 3.549469 4.410141 4.153110 3.123306 16 17 18 19 20 16 C 0.000000 17 H 1.091151 0.000000 18 H 1.091029 1.766806 0.000000 19 H 1.089594 1.766658 1.771382 0.000000 20 O 2.415742 2.698737 3.365794 2.657202 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 6 0 -1.987228 -0.910974 -0.481382 2 1 0 -2.267195 -0.621660 -1.494542 3 1 0 -1.679256 -1.956267 -0.488353 4 1 0 -2.861737 -0.815323 0.161824 5 6 0 -0.859262 -0.032500 0.033354 6 6 0 0.389928 -0.195395 -0.869434 7 1 0 0.126495 0.174156 -1.866576 8 1 0 0.585569 -1.266631 -0.960735 9 6 0 1.607684 0.492783 -0.363087 10 1 0 0.183746 -0.010252 1.674972 11 1 0 1.697938 1.563448 -0.494360 12 6 0 2.771785 -0.267091 0.159577 13 1 0 3.360484 -0.711163 -0.655283 14 1 0 3.449025 0.362704 0.735889 15 1 0 2.450747 -1.101293 0.789586 16 6 0 -1.302226 1.426993 0.101676 17 1 0 -0.509499 2.056148 0.509545 18 1 0 -1.559481 1.804767 -0.889007 19 1 0 -2.175457 1.518269 0.746930 20 8 0 -0.565683 -0.509975 1.343235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2330504 1.5862284 1.5433951 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 328.7912449233 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 = 328.7788701973 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.08D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-f04-avtz.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 = 0.7550 S= 0.5025 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) = -311.661358186 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 621 NBasis= 621 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 621 NOA= 29 NOB= 28 NVA= 592 NVB= 593 **** Warning!!: The largest alpha MO coefficient is 0.14867640D+03 **** Warning!!: The largest beta MO coefficient is 0.13782816D+03 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= 5.36D-14 1.59D-09 XBig12= 6.16D+01 1.18D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.36D-14 1.59D-09 XBig12= 4.27D+00 2.32D-01. 60 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 1.12D-01 4.35D-02. 60 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 1.76D-03 6.48D-03. 60 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 1.87D-05 4.38D-04. 60 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 1.83D-07 4.59D-05. 60 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 1.94D-09 3.00D-06. 34 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 1.83D-11 2.69D-07. 3 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 1.71D-13 2.49D-08. 3 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 2.14D-15 5.00D-09. 2 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 1.08D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 462 with 63 vectors. Isotropic polarizability for W= 0.000000 80.44 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.24397 -10.34330 -10.29541 -10.28226 -10.28172 Alpha occ. eigenvalues -- -10.27058 -10.26774 -1.12356 -0.90836 -0.86779 Alpha occ. eigenvalues -- -0.78993 -0.78928 -0.68683 -0.65343 -0.58812 Alpha occ. eigenvalues -- -0.55529 -0.54161 -0.52577 -0.50072 -0.49960 Alpha occ. eigenvalues -- -0.46874 -0.46577 -0.46238 -0.44308 -0.43304 Alpha occ. eigenvalues -- -0.42387 -0.39937 -0.35829 -0.27050 Alpha virt. eigenvalues -- 0.02894 0.03623 0.03743 0.04083 0.05268 Alpha virt. eigenvalues -- 0.05462 0.05532 0.05948 0.06151 0.07553 Alpha virt. eigenvalues -- 0.07901 0.08150 0.08355 0.10699 0.10795 Alpha virt. eigenvalues -- 0.11681 0.11962 0.12173 0.12650 0.13048 Alpha virt. eigenvalues -- 0.13478 0.13805 0.14143 0.14258 0.14635 Alpha virt. eigenvalues -- 0.14926 0.15249 0.15913 0.16594 0.16826 Alpha virt. eigenvalues -- 0.17645 0.17859 0.18353 0.18929 0.20252 Alpha virt. eigenvalues -- 0.20985 0.21686 0.23041 0.23106 0.23414 Alpha virt. eigenvalues -- 0.23829 0.24176 0.24519 0.25641 0.25816 Alpha virt. eigenvalues -- 0.26689 0.27311 0.27529 0.28331 0.28821 Alpha virt. eigenvalues -- 0.29720 0.30347 0.30630 0.30979 0.31181 Alpha virt. eigenvalues -- 0.32009 0.32451 0.32752 0.33319 0.33855 Alpha virt. eigenvalues -- 0.34064 0.35082 0.35498 0.35644 0.36495 Alpha virt. eigenvalues -- 0.36816 0.37450 0.37987 0.38476 0.38684 Alpha virt. eigenvalues -- 0.39153 0.39371 0.39904 0.40397 0.40730 Alpha virt. eigenvalues -- 0.41016 0.41624 0.42032 0.42498 0.42831 Alpha virt. eigenvalues -- 0.43196 0.43439 0.44225 0.44246 0.44789 Alpha virt. eigenvalues -- 0.45070 0.45278 0.45886 0.46120 0.46523 Alpha virt. eigenvalues -- 0.47207 0.47817 0.48275 0.49492 0.49972 Alpha virt. eigenvalues -- 0.50395 0.51436 0.52318 0.52420 0.52867 Alpha virt. eigenvalues -- 0.53405 0.53870 0.54284 0.54651 0.55478 Alpha virt. eigenvalues -- 0.55617 0.55900 0.56810 0.57012 0.57159 Alpha virt. eigenvalues -- 0.58608 0.59190 0.60055 0.60805 0.61013 Alpha virt. eigenvalues -- 0.61386 0.61919 0.62226 0.62873 0.63881 Alpha virt. eigenvalues -- 0.64705 0.64842 0.65870 0.66231 0.67788 Alpha virt. eigenvalues -- 0.68141 0.69316 0.70697 0.71562 0.72199 Alpha virt. eigenvalues -- 0.73450 0.73828 0.74368 0.74867 0.75540 Alpha virt. eigenvalues -- 0.76255 0.77053 0.78029 0.78360 0.78821 Alpha virt. eigenvalues -- 0.79676 0.80390 0.81354 0.81453 0.81843 Alpha virt. eigenvalues -- 0.82872 0.83118 0.83636 0.84261 0.84628 Alpha virt. eigenvalues -- 0.84782 0.85994 0.86144 0.86569 0.87453 Alpha virt. eigenvalues -- 0.88005 0.89523 0.90066 0.90483 0.91476 Alpha virt. eigenvalues -- 0.91998 0.92537 0.93366 0.93869 0.94431 Alpha virt. eigenvalues -- 0.94833 0.95475 0.96272 0.97902 0.98296 Alpha virt. eigenvalues -- 0.98887 0.99154 1.00002 1.00596 1.01278 Alpha virt. eigenvalues -- 1.01793 1.01952 1.02918 1.02925 1.04197 Alpha virt. eigenvalues -- 1.04792 1.05851 1.06585 1.07331 1.07566 Alpha virt. eigenvalues -- 1.08296 1.08909 1.09675 1.10271 1.11048 Alpha virt. eigenvalues -- 1.11432 1.12404 1.12739 1.14352 1.14482 Alpha virt. eigenvalues -- 1.15133 1.16326 1.17714 1.18138 1.18704 Alpha virt. eigenvalues -- 1.19457 1.19815 1.20154 1.20940 1.21912 Alpha virt. eigenvalues -- 1.22628 1.23431 1.24105 1.25645 1.26223 Alpha virt. eigenvalues -- 1.26931 1.27789 1.27889 1.29107 1.30105 Alpha virt. eigenvalues -- 1.30575 1.30797 1.31697 1.31942 1.34179 Alpha virt. eigenvalues -- 1.35015 1.35841 1.36940 1.37679 1.38115 Alpha virt. eigenvalues -- 1.38371 1.39329 1.40816 1.41134 1.41975 Alpha virt. eigenvalues -- 1.42254 1.42606 1.44482 1.45212 1.45546 Alpha virt. eigenvalues -- 1.45856 1.47165 1.47923 1.48882 1.49790 Alpha virt. eigenvalues -- 1.50656 1.51640 1.52512 1.53507 1.53653 Alpha virt. eigenvalues -- 1.55269 1.55603 1.57281 1.57670 1.58210 Alpha virt. eigenvalues -- 1.58692 1.59052 1.60479 1.60583 1.61104 Alpha virt. eigenvalues -- 1.61361 1.62232 1.62667 1.63233 1.63573 Alpha virt. eigenvalues -- 1.64429 1.64776 1.65390 1.66522 1.66918 Alpha virt. eigenvalues -- 1.68886 1.69508 1.70411 1.70728 1.71886 Alpha virt. eigenvalues -- 1.72639 1.74049 1.74439 1.75074 1.76359 Alpha virt. eigenvalues -- 1.76674 1.77666 1.78128 1.79344 1.79773 Alpha virt. eigenvalues -- 1.81026 1.81482 1.82184 1.82585 1.83046 Alpha virt. eigenvalues -- 1.84584 1.84867 1.86242 1.86701 1.87647 Alpha virt. eigenvalues -- 1.89133 1.90594 1.91212 1.92275 1.93427 Alpha virt. eigenvalues -- 1.93822 1.94717 1.95928 1.97214 1.98033 Alpha virt. eigenvalues -- 1.99586 2.00146 2.01117 2.01644 2.02863 Alpha virt. eigenvalues -- 2.04086 2.05402 2.06889 2.07251 2.07851 Alpha virt. eigenvalues -- 2.09268 2.09490 2.10501 2.12431 2.13242 Alpha virt. eigenvalues -- 2.14673 2.14983 2.15710 2.17396 2.17752 Alpha virt. eigenvalues -- 2.18907 2.19280 2.21077 2.22570 2.23787 Alpha virt. eigenvalues -- 2.24422 2.25399 2.26455 2.27695 2.29752 Alpha virt. eigenvalues -- 2.32557 2.33552 2.34712 2.34904 2.37319 Alpha virt. eigenvalues -- 2.39312 2.40127 2.43176 2.44673 2.46653 Alpha virt. eigenvalues -- 2.46807 2.50259 2.52733 2.55717 2.56762 Alpha virt. eigenvalues -- 2.63139 2.64949 2.65694 2.69716 2.71024 Alpha virt. eigenvalues -- 2.71216 2.72645 2.81063 2.83540 2.85210 Alpha virt. eigenvalues -- 2.92269 2.93973 2.95440 2.96374 2.97931 Alpha virt. eigenvalues -- 3.03578 3.04240 3.04934 3.08937 3.09498 Alpha virt. eigenvalues -- 3.12412 3.14918 3.18157 3.22292 3.23551 Alpha virt. eigenvalues -- 3.25245 3.26749 3.27199 3.30617 3.31181 Alpha virt. eigenvalues -- 3.32222 3.32880 3.34962 3.35921 3.38734 Alpha virt. eigenvalues -- 3.39154 3.41490 3.42408 3.43964 3.44444 Alpha virt. eigenvalues -- 3.46756 3.47000 3.47688 3.48873 3.49886 Alpha virt. eigenvalues -- 3.50612 3.51891 3.52118 3.54088 3.54316 Alpha virt. eigenvalues -- 3.56560 3.57538 3.58234 3.58773 3.60383 Alpha virt. eigenvalues -- 3.61507 3.61689 3.62871 3.63770 3.65771 Alpha virt. eigenvalues -- 3.68081 3.68872 3.69094 3.69904 3.70862 Alpha virt. eigenvalues -- 3.71984 3.72559 3.73895 3.74873 3.75496 Alpha virt. eigenvalues -- 3.76935 3.78404 3.80094 3.80613 3.81578 Alpha virt. eigenvalues -- 3.82239 3.84023 3.84969 3.87310 3.88059 Alpha virt. eigenvalues -- 3.89413 3.90603 3.92502 3.93645 3.94617 Alpha virt. eigenvalues -- 3.95248 3.96474 3.97136 3.97707 3.99351 Alpha virt. eigenvalues -- 4.00287 4.02106 4.03348 4.04634 4.06501 Alpha virt. eigenvalues -- 4.07235 4.07771 4.08716 4.10063 4.11243 Alpha virt. eigenvalues -- 4.12760 4.14284 4.14463 4.16517 4.19470 Alpha virt. eigenvalues -- 4.20933 4.21943 4.23396 4.25283 4.25797 Alpha virt. eigenvalues -- 4.26861 4.27535 4.27826 4.30530 4.33876 Alpha virt. eigenvalues -- 4.35556 4.39245 4.39447 4.40479 4.41988 Alpha virt. eigenvalues -- 4.42526 4.44414 4.44772 4.46093 4.47212 Alpha virt. eigenvalues -- 4.49560 4.50942 4.52245 4.53242 4.54905 Alpha virt. eigenvalues -- 4.57450 4.58346 4.59760 4.61017 4.62583 Alpha virt. eigenvalues -- 4.64079 4.65925 4.66290 4.68362 4.69853 Alpha virt. eigenvalues -- 4.70940 4.71160 4.74362 4.75241 4.77222 Alpha virt. eigenvalues -- 4.78386 4.79642 4.82471 4.83653 4.85591 Alpha virt. eigenvalues -- 4.86335 4.89057 4.89829 4.90890 4.92893 Alpha virt. eigenvalues -- 4.93434 4.95927 4.96398 4.98189 4.99514 Alpha virt. eigenvalues -- 5.00919 5.02675 5.03884 5.06422 5.08397 Alpha virt. eigenvalues -- 5.08630 5.09704 5.11211 5.12191 5.15485 Alpha virt. eigenvalues -- 5.16791 5.17088 5.18713 5.20228 5.22050 Alpha virt. eigenvalues -- 5.24075 5.24607 5.26444 5.26644 5.28760 Alpha virt. eigenvalues -- 5.29783 5.31860 5.32242 5.35361 5.37306 Alpha virt. eigenvalues -- 5.37928 5.39881 5.42205 5.42991 5.44818 Alpha virt. eigenvalues -- 5.46646 5.47826 5.50773 5.53504 5.56457 Alpha virt. eigenvalues -- 5.57466 5.59067 5.60603 5.64080 5.67148 Alpha virt. eigenvalues -- 5.67484 5.75420 5.79452 5.82425 5.83951 Alpha virt. eigenvalues -- 5.84521 5.87525 5.90216 5.91754 5.95336 Alpha virt. eigenvalues -- 5.96235 5.97348 6.00616 6.02420 6.06815 Alpha virt. eigenvalues -- 6.07900 6.11273 6.15326 6.35477 6.38048 Alpha virt. eigenvalues -- 6.48874 6.52801 6.57529 6.58671 6.59637 Alpha virt. eigenvalues -- 6.63757 6.68198 6.69682 6.76271 6.77150 Alpha virt. eigenvalues -- 6.82788 7.08208 7.10228 7.21906 7.26939 Alpha virt. eigenvalues -- 7.36086 7.55948 7.66078 7.96343 8.32453 Alpha virt. eigenvalues -- 16.23942 16.69848 17.18923 17.41202 18.04477 Alpha virt. eigenvalues -- 18.47807 19.56540 Beta occ. eigenvalues -- -19.24383 -10.34214 -10.28455 -10.28306 -10.28243 Beta occ. eigenvalues -- -10.27056 -10.26776 -1.12278 -0.89930 -0.85628 Beta occ. eigenvalues -- -0.78907 -0.78732 -0.67350 -0.64238 -0.58425 Beta occ. eigenvalues -- -0.54679 -0.53866 -0.52176 -0.49767 -0.48780 Beta occ. eigenvalues -- -0.46706 -0.46436 -0.45921 -0.44127 -0.42901 Beta occ. eigenvalues -- -0.42100 -0.39597 -0.35458 Beta virt. eigenvalues -- 0.01304 0.03267 0.03798 0.04004 0.04360 Beta virt. eigenvalues -- 0.05516 0.05651 0.05853 0.06135 0.06400 Beta virt. eigenvalues -- 0.07742 0.08160 0.08415 0.08621 0.10814 Beta virt. eigenvalues -- 0.11083 0.11878 0.12077 0.12405 0.12845 Beta virt. eigenvalues -- 0.13200 0.13607 0.14103 0.14288 0.14381 Beta virt. eigenvalues -- 0.14782 0.15158 0.15464 0.16213 0.16694 Beta virt. eigenvalues -- 0.17066 0.17960 0.18109 0.18540 0.19067 Beta virt. eigenvalues -- 0.20541 0.21145 0.21929 0.23169 0.23305 Beta virt. eigenvalues -- 0.23653 0.23915 0.24398 0.24711 0.25873 Beta virt. eigenvalues -- 0.25947 0.26886 0.27512 0.27660 0.28559 Beta virt. eigenvalues -- 0.28947 0.29951 0.30611 0.30783 0.31358 Beta virt. eigenvalues -- 0.31435 0.32171 0.32581 0.32888 0.33596 Beta virt. eigenvalues -- 0.33949 0.34560 0.35222 0.35629 0.35756 Beta virt. eigenvalues -- 0.36614 0.36910 0.37559 0.38061 0.38709 Beta virt. eigenvalues -- 0.38877 0.39259 0.39461 0.40087 0.40553 Beta virt. eigenvalues -- 0.40984 0.41346 0.41865 0.42102 0.42591 Beta virt. eigenvalues -- 0.43009 0.43439 0.43624 0.44385 0.44468 Beta virt. eigenvalues -- 0.44930 0.45201 0.45377 0.45977 0.46325 Beta virt. eigenvalues -- 0.46655 0.47403 0.47926 0.48517 0.49589 Beta virt. eigenvalues -- 0.50064 0.50479 0.51584 0.52431 0.52619 Beta virt. eigenvalues -- 0.52960 0.53545 0.54029 0.54353 0.54685 Beta virt. eigenvalues -- 0.55548 0.55768 0.55918 0.56935 0.57163 Beta virt. eigenvalues -- 0.57305 0.58681 0.59273 0.60107 0.60986 Beta virt. eigenvalues -- 0.61131 0.61538 0.62098 0.62428 0.62896 Beta virt. eigenvalues -- 0.64042 0.64771 0.65092 0.65898 0.66289 Beta virt. eigenvalues -- 0.67844 0.68184 0.69311 0.70763 0.71644 Beta virt. eigenvalues -- 0.72505 0.73463 0.73959 0.74434 0.75031 Beta virt. eigenvalues -- 0.75596 0.76296 0.77120 0.78116 0.78607 Beta virt. eigenvalues -- 0.78930 0.79654 0.80469 0.81429 0.81555 Beta virt. eigenvalues -- 0.81818 0.82964 0.83251 0.83690 0.84377 Beta virt. eigenvalues -- 0.84775 0.84865 0.86055 0.86286 0.86709 Beta virt. eigenvalues -- 0.87488 0.88080 0.89618 0.90226 0.90548 Beta virt. eigenvalues -- 0.91493 0.92115 0.92641 0.93474 0.94009 Beta virt. eigenvalues -- 0.94530 0.94875 0.95456 0.96359 0.97919 Beta virt. eigenvalues -- 0.98360 0.98929 0.99297 1.00073 1.00633 Beta virt. eigenvalues -- 1.01376 1.01860 1.02116 1.03012 1.03088 Beta virt. eigenvalues -- 1.04258 1.04785 1.05991 1.06597 1.07511 Beta virt. eigenvalues -- 1.07624 1.08328 1.09018 1.09749 1.10325 Beta virt. eigenvalues -- 1.11081 1.11586 1.12477 1.12719 1.14455 Beta virt. eigenvalues -- 1.14536 1.15121 1.16358 1.17780 1.18369 Beta virt. eigenvalues -- 1.18758 1.19551 1.19839 1.20203 1.21011 Beta virt. eigenvalues -- 1.21953 1.22665 1.23451 1.24170 1.25712 Beta virt. eigenvalues -- 1.26335 1.27018 1.27786 1.27901 1.29143 Beta virt. eigenvalues -- 1.30187 1.30571 1.30827 1.31822 1.32032 Beta virt. eigenvalues -- 1.34185 1.35066 1.35880 1.37034 1.37750 Beta virt. eigenvalues -- 1.38232 1.38398 1.39333 1.41026 1.41286 Beta virt. eigenvalues -- 1.42054 1.42309 1.42767 1.44559 1.45210 Beta virt. eigenvalues -- 1.45619 1.45921 1.47298 1.48205 1.48932 Beta virt. eigenvalues -- 1.49831 1.50778 1.51732 1.52653 1.53621 Beta virt. eigenvalues -- 1.53983 1.55396 1.55920 1.57472 1.57722 Beta virt. eigenvalues -- 1.58292 1.58709 1.59133 1.60551 1.60619 Beta virt. eigenvalues -- 1.61227 1.61504 1.62474 1.62818 1.63583 Beta virt. eigenvalues -- 1.63715 1.64590 1.64844 1.65437 1.66620 Beta virt. eigenvalues -- 1.67154 1.69070 1.69662 1.70610 1.70798 Beta virt. eigenvalues -- 1.71900 1.72834 1.74091 1.74611 1.75165 Beta virt. eigenvalues -- 1.76468 1.76725 1.77785 1.78286 1.79358 Beta virt. eigenvalues -- 1.79837 1.81219 1.81690 1.82546 1.82629 Beta virt. eigenvalues -- 1.83365 1.84921 1.85023 1.86364 1.86838 Beta virt. eigenvalues -- 1.87867 1.89259 1.90734 1.91295 1.92364 Beta virt. eigenvalues -- 1.93547 1.93972 1.94834 1.96070 1.97617 Beta virt. eigenvalues -- 1.98322 1.99694 2.00364 2.01131 2.01786 Beta virt. eigenvalues -- 2.03075 2.04275 2.05544 2.07019 2.07401 Beta virt. eigenvalues -- 2.08094 2.09284 2.09585 2.10713 2.12622 Beta virt. eigenvalues -- 2.13501 2.14741 2.15097 2.15924 2.17508 Beta virt. eigenvalues -- 2.17965 2.19153 2.19399 2.21304 2.22650 Beta virt. eigenvalues -- 2.24034 2.24576 2.25554 2.26528 2.27903 Beta virt. eigenvalues -- 2.30016 2.32641 2.33673 2.34953 2.35313 Beta virt. eigenvalues -- 2.37556 2.39391 2.40335 2.43319 2.44915 Beta virt. eigenvalues -- 2.46716 2.47301 2.50481 2.52914 2.55897 Beta virt. eigenvalues -- 2.57126 2.63226 2.65213 2.65868 2.69971 Beta virt. eigenvalues -- 2.71208 2.71725 2.72832 2.81226 2.83811 Beta virt. eigenvalues -- 2.85645 2.92440 2.94081 2.95643 2.96466 Beta virt. eigenvalues -- 2.98200 3.04094 3.04623 3.05236 3.09090 Beta virt. eigenvalues -- 3.10028 3.13239 3.15327 3.19434 3.23288 Beta virt. eigenvalues -- 3.24580 3.25940 3.27098 3.27646 3.30886 Beta virt. eigenvalues -- 3.31513 3.32815 3.33236 3.35324 3.36563 Beta virt. eigenvalues -- 3.39134 3.39498 3.41839 3.42794 3.44167 Beta virt. eigenvalues -- 3.44768 3.47041 3.47709 3.47967 3.49840 Beta virt. eigenvalues -- 3.50558 3.50912 3.52252 3.52525 3.54361 Beta virt. eigenvalues -- 3.54652 3.56945 3.57927 3.58491 3.59340 Beta virt. eigenvalues -- 3.60605 3.61838 3.62025 3.63413 3.64136 Beta virt. eigenvalues -- 3.66140 3.68998 3.69229 3.69802 3.70406 Beta virt. eigenvalues -- 3.71141 3.72183 3.73105 3.74275 3.75331 Beta virt. eigenvalues -- 3.75874 3.77608 3.78756 3.80303 3.80846 Beta virt. eigenvalues -- 3.81909 3.82792 3.84650 3.85281 3.87968 Beta virt. eigenvalues -- 3.88669 3.89820 3.90875 3.92907 3.93988 Beta virt. eigenvalues -- 3.94844 3.95537 3.97123 3.97484 3.97844 Beta virt. eigenvalues -- 3.99749 4.00849 4.02573 4.03534 4.05089 Beta virt. eigenvalues -- 4.06970 4.07712 4.08069 4.09021 4.10446 Beta virt. eigenvalues -- 4.11473 4.13147 4.14500 4.14875 4.16882 Beta virt. eigenvalues -- 4.20172 4.21196 4.22155 4.23728 4.25494 Beta virt. eigenvalues -- 4.26255 4.27131 4.27915 4.27972 4.30876 Beta virt. eigenvalues -- 4.34353 4.36062 4.39362 4.39822 4.41028 Beta virt. eigenvalues -- 4.42114 4.43052 4.44611 4.44921 4.46637 Beta virt. eigenvalues -- 4.47380 4.49891 4.51223 4.52454 4.53675 Beta virt. eigenvalues -- 4.55182 4.57948 4.58633 4.59960 4.61315 Beta virt. eigenvalues -- 4.62788 4.64348 4.66215 4.66604 4.68520 Beta virt. eigenvalues -- 4.70122 4.71184 4.71272 4.74548 4.75516 Beta virt. eigenvalues -- 4.77385 4.78623 4.79792 4.82686 4.83835 Beta virt. eigenvalues -- 4.85749 4.86592 4.89394 4.90072 4.91243 Beta virt. eigenvalues -- 4.93051 4.93737 4.96177 4.96569 4.98595 Beta virt. eigenvalues -- 4.99884 5.01164 5.02996 5.04189 5.06615 Beta virt. eigenvalues -- 5.08614 5.09312 5.09908 5.11634 5.12295 Beta virt. eigenvalues -- 5.15805 5.16953 5.17389 5.18881 5.20384 Beta virt. eigenvalues -- 5.22266 5.24342 5.24809 5.26797 5.27031 Beta virt. eigenvalues -- 5.29021 5.29895 5.32079 5.32413 5.35598 Beta virt. eigenvalues -- 5.37411 5.38043 5.40038 5.42411 5.43209 Beta virt. eigenvalues -- 5.45006 5.46868 5.48036 5.50941 5.53754 Beta virt. eigenvalues -- 5.56580 5.57717 5.59136 5.60700 5.64190 Beta virt. eigenvalues -- 5.67479 5.67729 5.75867 5.79611 5.82523 Beta virt. eigenvalues -- 5.84061 5.84656 5.87836 5.90288 5.91975 Beta virt. eigenvalues -- 5.95590 5.96325 5.97575 6.00683 6.02618 Beta virt. eigenvalues -- 6.07003 6.08064 6.11525 6.15456 6.35956 Beta virt. eigenvalues -- 6.38294 6.48930 6.53049 6.57620 6.58697 Beta virt. eigenvalues -- 6.59726 6.63787 6.68216 6.69714 6.76290 Beta virt. eigenvalues -- 6.77197 6.82814 7.08237 7.10261 7.21934 Beta virt. eigenvalues -- 7.26997 7.36120 7.55960 7.66112 7.96386 Beta virt. eigenvalues -- 8.32500 16.25246 16.70193 17.18926 17.41343 Beta virt. eigenvalues -- 18.04514 18.48007 19.56773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.975301 0.435623 0.483886 0.462267 -0.762823 0.075121 2 H 0.435623 0.349865 0.017823 -0.000526 -0.073261 -0.012115 3 H 0.483886 0.017823 0.392906 -0.002164 -0.093779 -0.034357 4 H 0.462267 -0.000526 -0.002164 0.388048 -0.053662 0.007311 5 C -0.762823 -0.073261 -0.093779 -0.053662 5.565031 0.056238 6 C 0.075121 -0.012115 -0.034357 0.007311 0.056238 5.919700 7 H 0.022366 -0.000101 0.002268 0.005545 0.093852 0.322306 8 H -0.112949 -0.009086 -0.040079 -0.003758 -0.088064 0.538199 9 C -0.039085 0.003681 0.006526 -0.003516 0.093959 -0.290563 10 H -0.053890 -0.000452 -0.007574 -0.003928 0.068810 0.025671 11 H 0.000069 -0.000278 -0.000259 -0.000006 -0.042055 0.010794 12 C 0.008813 0.000322 -0.000370 0.000883 0.002938 0.031558 13 H -0.000242 -0.000048 0.000071 0.000096 0.003614 0.007775 14 H 0.001280 0.000140 -0.000015 0.000037 0.001526 0.001017 15 H 0.002882 -0.000079 -0.000087 0.000253 -0.006466 -0.013143 16 C -0.092697 -0.011704 0.012625 -0.025717 -0.285496 -0.087991 17 H 0.015195 0.000035 0.003090 -0.000229 -0.067201 -0.017228 18 H -0.015083 -0.001821 -0.001267 -0.002421 0.005012 -0.007238 19 H -0.052949 -0.003782 -0.002253 -0.011768 -0.050774 -0.005464 20 O 0.029468 0.002338 0.017176 0.009505 -0.605996 0.064504 7 8 9 10 11 12 1 C 0.022366 -0.112949 -0.039085 -0.053890 0.000069 0.008813 2 H -0.000101 -0.009086 0.003681 -0.000452 -0.000278 0.000322 3 H 0.002268 -0.040079 0.006526 -0.007574 -0.000259 -0.000370 4 H 0.005545 -0.003758 -0.003516 -0.003928 -0.000006 0.000883 5 C 0.093852 -0.088064 0.093959 0.068810 -0.042055 0.002938 6 C 0.322306 0.538199 -0.290563 0.025671 0.010794 0.031558 7 H 0.459448 -0.096254 -0.059073 -0.010640 -0.027914 0.009659 8 H -0.096254 0.669051 -0.146832 0.024458 0.035142 -0.007674 9 C -0.059073 -0.146832 6.901073 0.003018 0.268584 -0.165160 10 H -0.010640 0.024458 0.003018 0.707014 -0.001358 0.001505 11 H -0.027914 0.035142 0.268584 -0.001358 0.500891 -0.065743 12 C 0.009659 -0.007674 -0.165160 0.001505 -0.065743 5.852570 13 H 0.004693 -0.008528 -0.043504 0.000396 -0.008366 0.403502 14 H -0.000932 -0.001518 -0.041072 0.001663 -0.003938 0.456395 15 H -0.000314 0.003372 0.015690 -0.004757 0.000410 0.344981 16 C -0.015255 0.020707 -0.002973 -0.003542 0.017005 -0.000750 17 H 0.000543 -0.005160 -0.019543 -0.001190 -0.008259 0.003722 18 H -0.011706 0.005544 0.002804 -0.003775 0.002994 0.000580 19 H -0.001676 0.004247 0.009574 0.011880 0.002976 -0.001362 20 O -0.009878 0.001575 -0.000313 0.093735 0.008311 0.001431 13 14 15 16 17 18 1 C -0.000242 0.001280 0.002882 -0.092697 0.015195 -0.015083 2 H -0.000048 0.000140 -0.000079 -0.011704 0.000035 -0.001821 3 H 0.000071 -0.000015 -0.000087 0.012625 0.003090 -0.001267 4 H 0.000096 0.000037 0.000253 -0.025717 -0.000229 -0.002421 5 C 0.003614 0.001526 -0.006466 -0.285496 -0.067201 0.005012 6 C 0.007775 0.001017 -0.013143 -0.087991 -0.017228 -0.007238 7 H 0.004693 -0.000932 -0.000314 -0.015255 0.000543 -0.011706 8 H -0.008528 -0.001518 0.003372 0.020707 -0.005160 0.005544 9 C -0.043504 -0.041072 0.015690 -0.002973 -0.019543 0.002804 10 H 0.000396 0.001663 -0.004757 -0.003542 -0.001190 -0.003775 11 H -0.008366 -0.003938 0.000410 0.017005 -0.008259 0.002994 12 C 0.403502 0.456395 0.344981 -0.000750 0.003722 0.000580 13 H 0.340700 0.008037 0.003834 -0.000726 -0.000023 -0.000030 14 H 0.008037 0.360807 -0.001873 -0.000454 0.000711 -0.000060 15 H 0.003834 -0.001873 0.330911 -0.001259 -0.000309 0.000186 16 C -0.000726 -0.000454 -0.001259 6.454254 0.432237 0.380650 17 H -0.000023 0.000711 -0.000309 0.432237 0.354008 0.002732 18 H -0.000030 -0.000060 0.000186 0.380650 0.002732 0.349140 19 H -0.000067 -0.000267 -0.000144 0.488198 0.000738 0.002481 20 O 0.000585 0.000006 0.003225 0.121315 0.005464 0.002436 19 20 1 C -0.052949 0.029468 2 H -0.003782 0.002338 3 H -0.002253 0.017176 4 H -0.011768 0.009505 5 C -0.050774 -0.605996 6 C -0.005464 0.064504 7 H -0.001676 -0.009878 8 H 0.004247 0.001575 9 C 0.009574 -0.000313 10 H 0.011880 0.093735 11 H 0.002976 0.008311 12 C -0.001362 0.001431 13 H -0.000067 0.000585 14 H -0.000267 0.000006 15 H -0.000144 0.003225 16 C 0.488198 0.121315 17 H 0.000738 0.005464 18 H 0.002481 0.002436 19 H 0.388213 0.005303 20 O 0.005303 9.157736 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.008306 -0.000923 0.005358 -0.002110 0.002402 -0.007423 2 H -0.000923 0.000930 -0.000720 -0.000113 0.001526 -0.002573 3 H 0.005358 -0.000720 0.004061 0.000110 -0.009645 0.001328 4 H -0.002110 -0.000113 0.000110 -0.002044 0.002796 0.000138 5 C 0.002402 0.001526 -0.009645 0.002796 0.029213 0.039473 6 C -0.007423 -0.002573 0.001328 0.000138 0.039473 -0.067394 7 H -0.001214 0.001110 -0.000049 -0.000329 0.007073 0.006939 8 H -0.000674 -0.000412 -0.001407 0.000610 -0.006855 0.020554 9 C -0.000376 0.000166 -0.000389 0.000015 -0.033546 -0.091379 10 H 0.000240 0.000020 -0.000073 0.000032 -0.001636 0.002171 11 H 0.000240 -0.000002 -0.000009 0.000050 -0.000788 0.004847 12 C 0.001647 0.000244 0.000498 -0.000180 -0.003611 0.024911 13 H 0.000174 0.000030 0.000092 -0.000009 0.000549 0.007180 14 H -0.000096 -0.000012 0.000009 -0.000015 0.000305 -0.001720 15 H -0.000289 0.000020 -0.000183 -0.000015 -0.000234 -0.000611 16 C -0.000482 -0.000390 -0.000754 0.001252 0.000618 0.000558 17 H -0.000222 0.000160 0.000428 -0.000618 -0.005916 -0.004696 18 H -0.000364 -0.000078 0.000101 -0.000336 -0.000645 -0.000046 19 H 0.000412 -0.000087 -0.000682 0.001698 0.006074 -0.000040 20 O -0.001856 -0.000212 0.001101 -0.000298 0.002520 0.001772 7 8 9 10 11 12 1 C -0.001214 -0.000674 -0.000376 0.000240 0.000240 0.001647 2 H 0.001110 -0.000412 0.000166 0.000020 -0.000002 0.000244 3 H -0.000049 -0.001407 -0.000389 -0.000073 -0.000009 0.000498 4 H -0.000329 0.000610 0.000015 0.000032 0.000050 -0.000180 5 C 0.007073 -0.006855 -0.033546 -0.001636 -0.000788 -0.003611 6 C 0.006939 0.020554 -0.091379 0.002171 0.004847 0.024911 7 H 0.011102 0.000485 0.013299 0.000171 0.000096 -0.001267 8 H 0.000485 0.017129 -0.040732 -0.000370 0.002505 0.001638 9 C 0.013299 -0.040732 1.356487 0.010150 -0.039215 -0.091340 10 H 0.000171 -0.000370 0.010150 -0.007094 0.000653 -0.002449 11 H 0.000096 0.002505 -0.039215 0.000653 -0.068377 0.002993 12 C -0.001267 0.001638 -0.091340 -0.002449 0.002993 -0.011296 13 H 0.000177 0.000123 -0.018168 0.000173 0.001191 0.023924 14 H -0.000116 -0.000029 0.006888 -0.000109 -0.001905 0.002975 15 H 0.000211 -0.000043 -0.006540 -0.000333 -0.000693 0.006494 16 C 0.002507 -0.000996 -0.004820 -0.000901 -0.000530 0.000889 17 H -0.001237 -0.000521 0.004544 0.000830 0.000985 0.000225 18 H -0.000536 0.000341 -0.000108 0.000068 0.000612 0.000045 19 H 0.001104 -0.000154 0.002017 -0.000379 -0.000247 0.000068 20 O 0.000082 0.000025 -0.012903 0.003519 -0.000695 0.002781 13 14 15 16 17 18 1 C 0.000174 -0.000096 -0.000289 -0.000482 -0.000222 -0.000364 2 H 0.000030 -0.000012 0.000020 -0.000390 0.000160 -0.000078 3 H 0.000092 0.000009 -0.000183 -0.000754 0.000428 0.000101 4 H -0.000009 -0.000015 -0.000015 0.001252 -0.000618 -0.000336 5 C 0.000549 0.000305 -0.000234 0.000618 -0.005916 -0.000645 6 C 0.007180 -0.001720 -0.000611 0.000558 -0.004696 -0.000046 7 H 0.000177 -0.000116 0.000211 0.002507 -0.001237 -0.000536 8 H 0.000123 -0.000029 -0.000043 -0.000996 -0.000521 0.000341 9 C -0.018168 0.006888 -0.006540 -0.004820 0.004544 -0.000108 10 H 0.000173 -0.000109 -0.000333 -0.000901 0.000830 0.000068 11 H 0.001191 -0.001905 -0.000693 -0.000530 0.000985 0.000612 12 C 0.023924 0.002975 0.006494 0.000889 0.000225 0.000045 13 H 0.036803 -0.001730 -0.001708 -0.000245 -0.000203 0.000018 14 H -0.001730 0.004867 0.001643 0.000117 0.000158 -0.000015 15 H -0.001708 0.001643 0.014717 0.000237 0.000048 0.000002 16 C -0.000245 0.000117 0.000237 0.006711 0.007963 -0.000156 17 H -0.000203 0.000158 0.000048 0.007963 0.002346 -0.002162 18 H 0.000018 -0.000015 0.000002 -0.000156 -0.002162 0.002923 19 H 0.000050 -0.000034 0.000016 -0.006930 0.001300 0.000678 20 O -0.000110 0.000089 -0.000085 0.000019 0.000231 0.000190 19 20 1 C 0.000412 -0.001856 2 H -0.000087 -0.000212 3 H -0.000682 0.001101 4 H 0.001698 -0.000298 5 C 0.006074 0.002520 6 C -0.000040 0.001772 7 H 0.001104 0.000082 8 H -0.000154 0.000025 9 C 0.002017 -0.012903 10 H -0.000379 0.003519 11 H -0.000247 -0.000695 12 C 0.000068 0.002781 13 H 0.000050 -0.000110 14 H -0.000034 0.000089 15 H 0.000016 -0.000085 16 C -0.006930 0.000019 17 H 0.001300 0.000231 18 H 0.000678 0.000190 19 H -0.004120 -0.000478 20 O -0.000478 0.007610 Mulliken charges and spin densities: 1 2 1 C -1.382553 0.002749 2 H 0.303425 -0.001317 3 H 0.245834 -0.000824 4 H 0.233751 0.000633 5 C 2.238597 0.029673 6 C -0.592095 -0.066011 7 H 0.313063 0.039607 8 H 0.217609 -0.008783 9 C -0.493274 1.054051 10 H 0.152957 0.004682 11 H 0.311001 -0.098288 12 C -0.877799 -0.040813 13 H 0.288232 0.048312 14 H 0.218510 0.011267 15 H 0.322687 0.012655 16 C -1.398424 0.004667 17 H 0.300669 0.003641 18 H 0.288843 0.000531 19 H 0.216896 0.000265 20 O -0.907926 0.003302 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.599544 0.001241 5 C 2.238597 0.029673 6 C -0.061424 -0.035187 9 C -0.182273 0.955762 12 C -0.048370 0.031422 16 C -0.592017 0.009104 20 O -0.754970 0.007984 APT charges: 1 1 C 0.008038 2 H -0.002234 3 H -0.007297 4 H -0.013618 5 C 0.518300 6 C -0.022832 7 H -0.025352 8 H -0.023197 9 C 0.000342 10 H 0.246078 11 H -0.008156 12 C 0.050812 13 H -0.021121 14 H -0.012994 15 H -0.000265 16 C -0.025665 17 H -0.011830 18 H -0.007596 19 H -0.009056 20 O -0.632357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015111 5 C 0.518300 6 C -0.071381 9 C -0.007814 12 C 0.016431 16 C -0.054146 20 O -0.386279 Electronic spatial extent (au): = 945.3263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8981 Y= 0.9592 Z= -1.0035 Tot= 1.6534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6986 YY= -46.4302 ZZ= -47.0694 XY= -0.6228 XZ= 2.6146 YZ= 1.8130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3675 YY= -0.3641 ZZ= -1.0033 XY= -0.6228 XZ= 2.6146 YZ= 1.8130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4326 YYY= -2.3101 ZZZ= 4.1576 XYY= 1.0870 XXY= -0.1435 XXZ= 2.5799 XZZ= 2.3840 YZZ= 2.8933 YYZ= 0.0406 XYZ= -0.1305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -829.3946 YYYY= -254.0832 ZZZZ= -201.7065 XXXY= 1.6555 XXXZ= -5.3818 YYYX= 4.7890 YYYZ= -1.3083 ZZZX= 9.4971 ZZZY= -0.0095 XXYY= -183.0293 XXZZ= -174.8603 YYZZ= -79.3771 XXYZ= 2.5678 YYXZ= 0.0717 ZZXY= -4.1627 N-N= 3.287788701973D+02 E-N=-1.382270174073D+03 KE= 3.097040751206D+02 Exact polarizability: 91.798 -0.724 76.635 1.888 0.775 72.875 Approx polarizability: 85.301 0.094 82.148 1.523 -0.258 81.537 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00220 -2.47479 -0.88307 -0.82550 2 H(1) -0.00002 -0.09551 -0.03408 -0.03186 3 H(1) 0.00007 0.32446 0.11578 0.10823 4 H(1) 0.00060 2.69741 0.96250 0.89976 5 C(13) 0.04983 56.01766 19.98849 18.68548 6 C(13) -0.02728 -30.67014 -10.94387 -10.23046 7 H(1) 0.01437 64.23164 22.91944 21.42537 8 H(1) 0.00196 8.74516 3.12049 2.91707 9 C(13) 0.03073 34.55177 12.32893 11.52523 10 H(1) -0.00052 -2.33209 -0.83215 -0.77790 11 H(1) -0.01309 -58.50195 -20.87495 -19.51415 12 C(13) -0.02699 -30.33924 -10.82579 -10.12008 13 H(1) 0.03005 134.32567 47.93074 44.80622 14 H(1) 0.00366 16.34821 5.83345 5.45318 15 H(1) 0.01284 57.39717 20.48074 19.14563 16 C(13) -0.00098 -1.09927 -0.39225 -0.36668 17 H(1) 0.00001 0.03886 0.01387 0.01296 18 H(1) 0.00010 0.46398 0.16556 0.15477 19 H(1) -0.00004 -0.16405 -0.05854 -0.05472 20 O(17) 0.00021 -0.12750 -0.04550 -0.04253 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005199 -0.002173 -0.003026 2 Atom 0.003136 -0.002016 -0.001120 3 Atom 0.001404 0.000741 -0.002146 4 Atom 0.002789 -0.001438 -0.001351 5 Atom 0.049368 -0.039775 -0.009592 6 Atom 0.004304 -0.007970 0.003665 7 Atom 0.004782 -0.006698 0.001916 8 Atom -0.002309 0.007242 -0.004933 9 Atom -0.300983 -0.527544 0.828527 10 Atom 0.003905 -0.009905 0.006000 11 Atom -0.060853 0.069511 -0.008658 12 Atom 0.003669 -0.009422 0.005753 13 Atom 0.007381 -0.001096 -0.006284 14 Atom 0.011284 -0.008653 -0.002632 15 Atom -0.004347 0.007603 -0.003256 16 Atom 0.007155 -0.001100 -0.006055 17 Atom 0.006365 0.000244 -0.006609 18 Atom 0.003672 -0.001175 -0.002497 19 Atom 0.003527 -0.001360 -0.002167 20 Atom -0.004401 0.012744 -0.008343 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004357 0.002220 0.001006 2 Atom 0.001786 0.001588 0.000520 3 Atom 0.003213 0.000267 0.000533 4 Atom 0.001501 -0.000478 0.000170 5 Atom -0.002700 -0.049825 0.004955 6 Atom 0.009329 0.005994 0.005375 7 Atom 0.003549 0.012201 0.002459 8 Atom 0.010805 0.003597 0.005265 9 Atom -0.065594 -0.587594 0.155304 10 Atom 0.007805 -0.013237 -0.006346 11 Atom 0.006941 -0.029182 -0.006263 12 Atom -0.011739 -0.003907 -0.002603 13 Atom -0.012234 -0.002076 0.002389 14 Atom -0.001124 0.009683 -0.001660 15 Atom -0.007250 0.005658 -0.009487 16 Atom -0.000368 0.000771 0.002813 17 Atom -0.008736 -0.002437 0.002894 18 Atom -0.003480 0.001625 -0.000987 19 Atom -0.001827 -0.001710 0.000800 20 Atom 0.024765 0.007802 0.019321 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0042 -0.563 -0.201 -0.188 -0.4270 0.9037 0.0330 1 C(13) Bbb -0.0036 -0.480 -0.171 -0.160 -0.1855 -0.1233 0.9749 Bcc 0.0078 1.043 0.372 0.348 0.8851 0.4101 0.2202 Baa -0.0026 -1.374 -0.490 -0.458 -0.2926 0.9560 -0.0226 2 H(1) Bbb -0.0016 -0.876 -0.313 -0.292 -0.2921 -0.0669 0.9541 Bcc 0.0042 2.250 0.803 0.751 0.9105 0.2858 0.2988 Baa -0.0024 -1.276 -0.455 -0.426 0.4081 -0.5433 0.7337 3 H(1) Bbb -0.0020 -1.045 -0.373 -0.349 -0.5376 0.5066 0.6741 Bcc 0.0044 2.321 0.828 0.774 0.7379 0.6695 0.0853 Baa -0.0021 -1.097 -0.391 -0.366 -0.3063 0.8572 -0.4141 4 H(1) Bbb -0.0012 -0.665 -0.237 -0.222 -0.0490 0.4202 0.9061 Bcc 0.0033 1.762 0.629 0.588 0.9507 0.2978 -0.0867 Baa -0.0421 -5.651 -2.016 -1.885 -0.2618 0.8101 -0.5245 5 C(13) Bbb -0.0359 -4.813 -1.717 -1.605 0.4231 0.5848 0.6921 Bcc 0.0780 10.464 3.734 3.490 0.8674 -0.0408 -0.4959 Baa -0.0133 -1.778 -0.634 -0.593 -0.4298 0.8933 -0.1315 6 C(13) Bbb -0.0016 -0.217 -0.077 -0.072 -0.5707 -0.1558 0.8063 Bcc 0.0149 1.995 0.712 0.665 0.6997 0.4216 0.5767 Baa -0.0091 -4.855 -1.733 -1.620 -0.6719 0.2994 0.6774 7 H(1) Bbb -0.0073 -3.910 -1.395 -1.304 0.0713 0.9365 -0.3432 Bcc 0.0164 8.766 3.128 2.924 0.7372 0.1823 0.6506 Baa -0.0094 -4.991 -1.781 -1.665 0.8444 -0.5332 -0.0520 8 H(1) Bbb -0.0068 -3.654 -1.304 -1.219 -0.1123 -0.2711 0.9560 Bcc 0.0162 8.645 3.085 2.884 0.5239 0.8014 0.2888 Baa -0.5513 -73.974 -26.396 -24.675 0.9139 -0.0796 0.3981 9 C(13) Bbb -0.5450 -73.135 -26.096 -24.395 0.1139 0.9915 -0.0634 Bcc 1.0963 147.109 52.492 49.070 -0.3897 0.1033 0.9151 Baa -0.0134 -7.168 -2.558 -2.391 -0.3858 0.9218 0.0382 10 H(1) Bbb -0.0080 -4.253 -1.517 -1.418 0.6475 0.2410 0.7230 Bcc 0.0214 11.420 4.075 3.809 -0.6572 -0.3037 0.6898 Baa -0.0740 -39.485 -14.089 -13.171 0.9137 -0.0265 0.4055 11 H(1) Bbb 0.0033 1.756 0.627 0.586 -0.3992 0.1277 0.9079 Bcc 0.0707 37.729 13.463 12.585 0.0758 0.9915 -0.1061 Baa -0.0171 -2.295 -0.819 -0.766 0.5096 0.8408 0.1829 12 C(13) Bbb 0.0057 0.765 0.273 0.255 0.2416 -0.3438 0.9074 Bcc 0.0114 1.530 0.546 0.510 0.8258 -0.4182 -0.3783 Baa -0.0100 -5.320 -1.898 -1.775 0.5448 0.8097 -0.2179 13 H(1) Bbb -0.0065 -3.486 -1.244 -1.163 0.2343 0.1025 0.9667 Bcc 0.0165 8.806 3.142 2.937 0.8051 -0.5778 -0.1339 Baa -0.0093 -4.970 -1.773 -1.658 -0.1698 0.8704 0.4621 14 H(1) Bbb -0.0071 -3.766 -1.344 -1.256 -0.4308 -0.4873 0.7596 Bcc 0.0164 8.736 3.117 2.914 0.8863 -0.0701 0.4577 Baa -0.0097 -5.169 -1.844 -1.724 -0.5787 0.1923 0.7926 15 H(1) Bbb -0.0073 -3.903 -1.393 -1.302 0.7144 0.5882 0.3789 Bcc 0.0170 9.072 3.237 3.026 -0.3933 0.7855 -0.4777 Baa -0.0074 -0.990 -0.353 -0.330 -0.0587 -0.4111 0.9097 16 C(13) Bbb 0.0002 0.023 0.008 0.008 0.0025 0.9112 0.4120 Bcc 0.0072 0.967 0.345 0.323 0.9983 -0.0265 0.0524 Baa -0.0078 -4.144 -1.479 -1.382 -0.1365 -0.4649 0.8748 17 H(1) Bbb -0.0055 -2.919 -1.042 -0.974 0.5886 0.6722 0.4491 Bcc 0.0132 7.063 2.520 2.356 0.7968 -0.5762 -0.1818 Baa -0.0031 -1.645 -0.587 -0.549 0.2537 0.7675 0.5888 18 H(1) Bbb -0.0028 -1.512 -0.540 -0.504 -0.4363 -0.4524 0.7778 Bcc 0.0059 3.157 1.126 1.053 0.8633 -0.4542 0.2200 Baa -0.0027 -1.462 -0.522 -0.488 0.1576 -0.3306 0.9305 19 H(1) Bbb -0.0019 -1.019 -0.364 -0.340 0.3787 0.8905 0.2522 Bcc 0.0047 2.481 0.885 0.828 0.9120 -0.3126 -0.2655 Baa -0.0247 1.786 0.637 0.596 -0.6033 0.6428 -0.4720 20 O(17) Bbb -0.0144 1.043 0.372 0.348 -0.6156 0.0008 0.7880 Bcc 0.0391 -2.830 -1.010 -0.944 0.5069 0.7660 0.3953 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.7090 -4.6945 0.0003 0.0005 0.0010 5.0004 Low frequencies --- 43.4541 85.9990 96.3007 Diagonal vibrational polarizability: 35.6392044 12.6436584 25.9529290 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 -- 43.4059 85.9977 96.2974 Red. masses -- 2.6390 2.4781 1.0455 Frc consts -- 0.0029 0.0108 0.0057 IR Inten -- 2.2640 0.2735 0.8163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.09 -0.09 0.03 -0.01 -0.01 0.03 2 1 0.06 -0.02 -0.06 0.08 -0.19 0.00 -0.02 -0.02 0.02 3 1 0.00 0.00 -0.01 0.18 -0.07 0.11 0.00 -0.01 0.04 4 1 -0.04 0.01 -0.09 0.07 -0.13 0.01 0.00 0.00 0.04 5 6 -0.03 0.00 0.01 0.00 0.04 -0.01 0.00 0.00 0.00 6 6 0.03 -0.03 0.11 0.00 0.15 -0.04 -0.01 0.00 -0.02 7 1 0.10 -0.07 0.08 0.02 0.34 0.02 -0.01 0.02 -0.01 8 1 0.04 -0.03 0.16 -0.03 0.16 -0.23 -0.02 0.00 -0.04 9 6 0.00 -0.01 0.17 0.02 0.01 0.09 -0.01 -0.02 0.00 10 1 -0.06 -0.04 0.02 0.08 0.14 -0.07 0.06 -0.01 -0.04 11 1 -0.14 0.03 0.41 0.08 0.03 0.31 0.02 -0.02 -0.02 12 6 0.17 -0.01 -0.20 -0.05 -0.18 -0.01 -0.01 -0.01 0.01 13 1 0.05 0.20 -0.41 -0.20 -0.27 -0.07 0.34 0.48 0.00 14 1 0.22 -0.06 -0.21 0.09 -0.30 -0.05 -0.30 -0.11 0.48 15 1 0.36 -0.16 -0.30 -0.14 -0.14 0.00 -0.02 -0.34 -0.44 16 6 -0.04 0.01 -0.06 -0.15 -0.01 -0.03 0.00 0.00 -0.02 17 1 -0.08 0.02 0.01 -0.17 0.10 -0.15 0.01 0.01 -0.05 18 1 0.06 -0.01 -0.09 -0.30 -0.08 -0.02 -0.03 -0.01 -0.01 19 1 -0.10 0.02 -0.15 -0.09 -0.08 0.06 0.01 0.01 0.01 20 8 -0.12 0.04 0.05 0.09 0.09 -0.01 0.02 0.02 0.00 4 5 6 A A A Frequencies -- 219.6733 237.5134 262.5534 Red. masses -- 1.1612 1.8117 1.1508 Frc consts -- 0.0330 0.0602 0.0467 IR Inten -- 1.8695 1.1048 0.9086 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 -0.09 0.04 0.05 -0.01 0.02 -0.03 2 1 0.39 -0.29 -0.22 -0.01 -0.10 -0.01 -0.23 0.26 0.10 3 1 -0.08 -0.04 0.38 -0.24 0.00 0.26 0.07 0.05 -0.35 4 1 -0.17 0.29 -0.35 -0.11 0.28 0.00 0.10 -0.21 0.16 5 6 0.00 0.01 0.02 0.00 -0.02 -0.05 -0.01 0.01 0.00 6 6 0.00 0.01 0.02 -0.01 -0.03 -0.04 0.02 -0.01 0.03 7 1 -0.03 0.01 0.02 0.07 0.03 -0.04 0.03 -0.04 0.01 8 1 -0.02 0.01 0.02 0.01 -0.02 -0.08 0.00 -0.02 0.06 9 6 0.03 0.00 -0.05 -0.08 -0.01 0.13 0.05 -0.02 -0.01 10 1 -0.15 0.08 0.12 0.19 -0.12 -0.18 0.01 -0.04 -0.01 11 1 0.10 -0.02 -0.19 -0.23 0.03 0.39 0.10 -0.04 -0.14 12 6 0.01 0.00 -0.02 0.01 0.05 0.03 0.05 0.00 0.01 13 1 0.05 0.01 0.00 -0.07 0.04 -0.01 0.07 -0.01 0.03 14 1 -0.01 0.00 0.01 0.04 0.11 -0.06 0.04 0.03 0.00 15 1 -0.01 0.00 -0.03 0.12 0.06 0.10 0.07 0.01 0.04 16 6 -0.01 0.00 0.05 0.06 0.00 -0.05 -0.06 -0.01 0.00 17 1 0.07 0.05 -0.19 0.18 0.04 -0.35 0.06 0.10 -0.39 18 1 -0.28 -0.06 0.09 -0.25 -0.11 -0.01 -0.49 -0.14 0.06 19 1 0.15 0.01 0.26 0.25 0.07 0.21 0.20 -0.01 0.35 20 8 -0.04 -0.01 0.02 0.09 -0.04 -0.07 -0.03 0.01 0.00 7 8 9 A A A Frequencies -- 318.3910 349.9851 367.2823 Red. masses -- 2.1864 2.2001 1.1669 Frc consts -- 0.1306 0.1588 0.0927 IR Inten -- 2.1424 17.0615 103.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.01 -0.11 0.01 0.14 0.00 0.02 -0.02 2 1 -0.05 -0.01 0.06 -0.25 -0.08 0.16 -0.02 0.08 0.01 3 1 0.18 -0.04 -0.11 -0.19 -0.02 0.22 0.00 0.02 -0.10 4 1 0.11 -0.23 0.10 0.01 0.15 0.28 0.02 -0.02 0.02 5 6 0.02 -0.03 0.02 -0.01 -0.02 -0.01 0.02 0.00 -0.02 6 6 0.00 0.05 0.01 0.04 0.11 -0.03 0.00 -0.05 -0.03 7 1 -0.06 0.06 0.03 0.03 0.30 0.04 0.03 -0.09 -0.05 8 1 0.10 0.07 -0.04 0.03 0.13 -0.24 -0.01 -0.06 0.02 9 6 -0.07 0.12 0.04 0.12 0.02 -0.01 -0.03 -0.04 0.00 10 1 -0.25 0.10 0.22 -0.41 0.18 0.27 -0.53 0.66 0.32 11 1 -0.02 0.11 0.02 0.23 0.01 -0.11 -0.18 0.00 0.27 12 6 -0.13 -0.01 -0.06 0.10 0.00 0.02 0.00 0.00 0.00 13 1 -0.20 0.02 -0.12 0.12 -0.01 0.04 0.03 0.03 0.01 14 1 -0.05 -0.16 0.01 0.10 0.00 0.03 -0.04 0.03 0.01 15 1 -0.22 -0.05 -0.15 0.08 0.01 0.03 0.02 0.00 -0.01 16 6 0.19 0.01 -0.07 -0.02 -0.02 -0.08 -0.01 -0.01 0.04 17 1 0.37 -0.04 -0.34 -0.06 0.01 -0.06 -0.02 0.00 0.05 18 1 0.05 -0.10 -0.07 0.08 -0.09 -0.13 -0.04 0.04 0.08 19 1 0.34 0.24 0.11 -0.09 0.03 -0.18 0.01 -0.08 0.08 20 8 -0.08 -0.04 0.04 -0.07 -0.12 -0.04 0.05 0.02 -0.02 10 11 12 A A A Frequencies -- 380.9811 414.5895 452.1767 Red. masses -- 2.1216 1.7583 1.6850 Frc consts -- 0.1814 0.1781 0.2030 IR Inten -- 3.7391 5.5089 11.0345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 -0.02 0.03 0.08 -0.03 -0.04 -0.01 -0.08 2 1 0.07 0.24 -0.02 0.14 0.24 -0.01 0.09 0.14 -0.07 3 1 -0.22 0.06 -0.08 -0.08 0.05 -0.14 -0.08 -0.02 -0.21 4 1 -0.06 0.24 -0.07 -0.02 0.10 -0.10 -0.11 -0.06 -0.17 5 6 0.04 -0.02 0.04 0.05 -0.03 0.09 -0.04 -0.06 0.05 6 6 0.05 -0.02 0.10 -0.02 0.02 -0.04 -0.08 0.05 -0.02 7 1 0.07 -0.24 0.02 -0.18 0.18 0.06 -0.10 0.37 0.11 8 1 0.14 -0.02 0.32 -0.03 0.04 -0.25 -0.14 0.06 -0.34 9 6 -0.01 0.11 0.05 0.02 -0.03 -0.12 -0.05 -0.07 0.09 10 1 -0.04 0.13 0.09 0.08 -0.15 0.10 -0.02 0.23 0.00 11 1 0.17 0.05 -0.36 -0.30 0.08 0.59 0.22 -0.16 -0.48 12 6 -0.08 -0.03 -0.04 -0.01 0.01 0.00 0.04 0.02 0.01 13 1 -0.17 -0.01 -0.12 0.09 -0.04 0.11 0.02 0.09 -0.05 14 1 0.03 -0.21 0.03 -0.09 0.06 0.04 0.03 0.13 -0.09 15 1 -0.20 -0.06 -0.15 -0.05 0.04 0.03 0.23 0.00 0.08 16 6 -0.07 -0.06 -0.08 -0.01 -0.05 -0.07 0.04 -0.04 -0.02 17 1 -0.18 0.10 -0.11 -0.09 0.10 -0.16 0.10 -0.11 -0.04 18 1 -0.04 -0.23 -0.15 -0.02 -0.25 -0.15 0.13 -0.08 -0.06 19 1 -0.15 -0.08 -0.18 -0.05 -0.01 -0.13 0.02 0.09 -0.07 20 8 0.12 -0.07 0.01 -0.01 -0.03 0.12 0.07 0.04 0.06 13 14 15 A A A Frequencies -- 469.6257 559.8325 764.6643 Red. masses -- 3.0238 2.6412 3.8771 Frc consts -- 0.3929 0.4877 1.3357 IR Inten -- 12.7342 10.6346 3.9122 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.02 0.16 0.12 0.08 0.12 0.10 0.04 2 1 0.14 -0.08 -0.01 0.07 0.08 0.10 0.02 0.04 0.06 3 1 0.40 0.08 0.05 0.11 0.11 0.13 0.11 0.10 0.13 4 1 0.06 -0.24 -0.04 0.24 0.21 0.18 0.22 0.18 0.15 5 6 -0.04 0.13 0.08 0.15 0.03 -0.04 0.01 0.02 -0.03 6 6 -0.12 0.00 0.06 0.04 -0.07 -0.13 -0.18 0.12 0.25 7 1 -0.07 -0.04 0.03 0.03 0.12 -0.05 -0.20 0.08 0.23 8 1 -0.27 -0.04 0.16 -0.02 -0.06 -0.28 -0.26 0.10 0.26 9 6 -0.06 -0.11 0.01 -0.12 -0.07 0.10 0.00 -0.04 -0.05 10 1 -0.12 -0.05 0.17 -0.05 -0.19 0.16 -0.04 0.05 -0.16 11 1 -0.05 -0.12 -0.06 0.04 -0.14 -0.42 0.00 -0.02 0.11 12 6 0.02 0.01 0.01 -0.06 0.02 -0.01 0.00 -0.01 -0.01 13 1 0.07 0.05 0.02 -0.13 0.11 -0.12 0.13 -0.02 0.09 14 1 -0.05 0.15 -0.06 -0.03 0.09 -0.11 -0.11 0.12 -0.02 15 1 0.16 0.01 0.08 0.12 -0.03 0.01 0.05 0.03 0.06 16 6 -0.05 0.19 -0.07 -0.03 -0.04 0.00 0.08 -0.25 -0.02 17 1 -0.07 0.29 -0.19 -0.21 0.14 0.07 0.12 -0.33 0.00 18 1 0.02 -0.04 -0.18 -0.14 -0.04 0.03 0.09 -0.21 -0.01 19 1 -0.11 0.36 -0.17 -0.06 -0.35 0.00 0.10 -0.27 0.01 20 8 0.08 -0.19 -0.07 -0.11 0.00 0.01 -0.03 0.06 -0.18 16 17 18 A A A Frequencies -- 862.4015 914.2475 937.3344 Red. masses -- 1.9454 1.8217 2.1155 Frc consts -- 0.8525 0.8971 1.0951 IR Inten -- 1.5020 5.5060 3.2634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.04 -0.04 -0.04 -0.08 0.02 0.00 0.07 2 1 -0.17 -0.07 -0.01 -0.31 -0.20 -0.05 0.23 0.21 0.07 3 1 -0.18 -0.10 0.00 -0.14 -0.07 0.07 -0.04 -0.01 -0.09 4 1 0.09 0.10 0.09 0.14 0.12 0.13 -0.10 -0.01 -0.09 5 6 0.08 -0.04 -0.04 0.06 0.04 -0.08 -0.07 -0.02 0.08 6 6 0.06 -0.06 0.20 0.00 0.13 0.01 0.18 0.04 0.01 7 1 0.00 0.49 0.41 0.07 -0.20 -0.13 0.35 0.09 -0.02 8 1 -0.01 -0.02 -0.40 0.03 0.11 0.36 0.18 0.04 0.02 9 6 0.01 -0.06 -0.03 -0.02 -0.07 -0.01 0.02 -0.10 -0.01 10 1 0.00 0.02 -0.01 0.03 -0.06 0.15 -0.01 0.02 -0.10 11 1 -0.17 -0.05 -0.06 0.23 -0.07 0.11 0.13 -0.11 0.08 12 6 -0.07 0.04 -0.05 -0.08 -0.04 -0.02 -0.14 0.01 -0.05 13 1 -0.01 -0.03 0.03 0.10 0.15 0.00 0.01 0.14 -0.02 14 1 -0.12 0.05 0.00 -0.28 0.34 -0.19 -0.31 0.32 -0.19 15 1 -0.17 0.08 -0.05 0.29 -0.04 0.15 0.13 0.01 0.07 16 6 0.00 0.10 -0.03 0.03 0.00 -0.02 -0.06 -0.02 0.05 17 1 -0.11 0.17 0.09 -0.04 0.05 0.03 0.15 -0.19 -0.11 18 1 -0.14 0.25 0.06 -0.04 0.05 0.02 0.16 -0.13 -0.05 19 1 0.02 -0.15 0.04 0.03 -0.16 0.00 -0.05 0.41 0.00 20 8 0.02 0.00 -0.02 0.03 -0.03 0.11 -0.02 0.02 -0.07 19 20 21 A A A Frequencies -- 946.4786 980.6817 995.2741 Red. masses -- 1.4920 1.6304 1.5430 Frc consts -- 0.7875 0.9239 0.9005 IR Inten -- 0.5789 24.0895 8.6627 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 0.03 -0.02 -0.08 0.01 0.01 0.07 -0.03 2 1 0.14 0.30 0.12 0.09 0.14 0.04 -0.14 -0.16 -0.05 3 1 -0.36 -0.16 -0.13 -0.25 -0.15 -0.15 0.21 0.13 0.16 4 1 0.17 0.35 0.06 -0.07 0.04 -0.08 0.10 -0.02 0.10 5 6 -0.01 -0.09 -0.04 0.09 -0.04 0.07 -0.07 0.03 -0.05 6 6 -0.05 0.01 0.00 -0.03 0.01 0.01 0.03 -0.03 0.03 7 1 -0.12 -0.10 -0.03 -0.27 -0.10 0.03 0.08 0.11 0.06 8 1 0.02 0.02 0.07 0.05 0.02 0.05 -0.08 -0.04 -0.11 9 6 -0.01 0.02 0.00 0.02 0.02 -0.06 0.05 -0.03 -0.07 10 1 -0.01 0.01 0.00 -0.04 -0.05 0.05 0.02 0.07 -0.07 11 1 0.04 0.02 0.03 0.10 0.02 0.09 -0.06 -0.01 0.05 12 6 0.02 -0.02 0.01 -0.03 -0.02 0.10 -0.05 0.04 0.10 13 1 0.03 0.00 0.01 -0.30 0.30 -0.28 -0.44 0.29 -0.34 14 1 0.02 0.00 0.00 0.19 -0.02 -0.16 0.29 -0.14 -0.11 15 1 0.06 -0.02 0.03 0.40 -0.25 0.00 0.21 -0.22 -0.13 16 6 -0.09 0.06 -0.06 0.04 0.05 0.03 -0.04 -0.04 -0.03 17 1 0.18 -0.34 0.05 -0.14 0.30 0.00 0.13 -0.26 0.00 18 1 -0.01 0.49 0.08 -0.04 -0.14 -0.02 0.04 0.12 0.02 19 1 0.08 0.21 0.14 -0.04 -0.09 -0.06 0.04 0.09 0.05 20 8 0.00 -0.02 0.02 -0.03 0.04 -0.09 0.02 -0.03 0.06 22 23 24 A A A Frequencies -- 1019.9923 1073.6647 1147.2680 Red. masses -- 1.2999 1.4726 1.6777 Frc consts -- 0.7968 1.0002 1.3011 IR Inten -- 0.6712 6.6334 36.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.09 0.03 0.08 -0.03 -0.06 0.00 -0.03 2 1 -0.32 -0.12 -0.01 -0.12 -0.16 -0.05 -0.12 -0.15 -0.06 3 1 -0.24 -0.11 0.10 0.23 0.13 0.18 0.04 0.02 0.03 4 1 0.31 0.29 0.23 0.13 -0.02 0.12 -0.07 -0.12 -0.03 5 6 0.02 -0.01 0.01 -0.04 -0.10 0.01 0.10 0.09 0.05 6 6 0.00 0.00 -0.01 0.00 -0.07 0.01 0.05 -0.04 0.01 7 1 -0.01 -0.01 -0.01 -0.34 -0.03 0.11 -0.23 0.05 0.12 8 1 -0.13 -0.03 0.01 0.38 0.02 -0.19 0.06 -0.02 -0.10 9 6 -0.02 -0.01 0.01 -0.01 0.09 0.00 -0.07 0.07 -0.02 10 1 0.01 0.04 -0.08 0.00 0.22 -0.33 -0.01 -0.32 0.53 11 1 -0.12 -0.01 -0.06 0.21 0.09 0.08 -0.19 0.07 -0.10 12 6 0.02 0.02 0.00 -0.01 -0.09 0.00 0.03 -0.08 0.01 13 1 -0.03 -0.06 0.01 0.20 0.07 0.06 0.14 0.02 0.05 14 1 0.08 -0.10 0.07 -0.18 0.20 -0.10 -0.05 0.05 -0.03 15 1 -0.11 0.03 -0.06 0.26 -0.04 0.19 0.19 -0.05 0.13 16 6 -0.03 0.00 0.11 -0.01 0.04 0.02 -0.08 -0.05 -0.02 17 1 0.05 0.08 -0.18 -0.04 0.11 -0.02 0.19 -0.37 -0.03 18 1 0.20 -0.38 -0.11 -0.02 -0.02 0.00 0.13 0.12 0.00 19 1 -0.13 0.44 -0.09 -0.04 0.08 -0.03 0.04 0.24 0.10 20 8 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.02 0.04 -0.04 25 26 27 A A A Frequencies -- 1154.3937 1202.3777 1243.2630 Red. masses -- 1.8675 2.0944 2.6993 Frc consts -- 1.4663 1.7840 2.4583 IR Inten -- 5.6152 20.9168 23.3771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.02 0.04 -0.05 0.08 -0.07 -0.07 2 1 -0.07 -0.07 -0.03 -0.18 -0.19 -0.07 -0.27 0.11 0.08 3 1 0.01 0.01 0.03 0.10 0.07 0.17 -0.35 -0.18 0.08 4 1 0.00 -0.04 0.00 0.07 -0.08 0.09 0.21 0.27 0.09 5 6 0.05 0.02 0.02 0.02 -0.08 0.17 -0.18 0.17 0.20 6 6 -0.08 -0.10 -0.04 0.08 0.11 -0.04 0.09 -0.07 -0.06 7 1 -0.34 -0.10 0.03 -0.46 -0.21 -0.01 -0.03 0.09 0.02 8 1 -0.22 -0.12 -0.10 0.30 0.12 0.22 -0.29 -0.13 -0.04 9 6 0.17 -0.01 0.10 -0.05 -0.14 0.01 0.01 0.07 0.01 10 1 0.00 -0.11 0.18 -0.01 0.06 -0.11 -0.01 0.07 -0.11 11 1 0.67 -0.03 0.30 -0.04 -0.15 -0.04 -0.01 0.07 -0.01 12 6 -0.08 0.09 -0.05 0.03 0.08 0.00 -0.02 -0.04 -0.01 13 1 -0.08 0.01 -0.01 -0.15 -0.14 -0.01 0.08 0.05 0.02 14 1 -0.10 0.08 -0.02 0.12 -0.16 0.14 -0.08 0.08 -0.05 15 1 -0.19 0.11 -0.08 -0.22 0.05 -0.16 0.10 -0.01 0.09 16 6 -0.04 -0.01 0.00 -0.01 0.01 -0.07 0.08 -0.03 -0.08 17 1 0.07 -0.13 -0.02 -0.02 -0.09 0.12 -0.06 -0.07 0.22 18 1 0.05 0.05 0.00 -0.09 0.27 0.06 -0.17 0.04 0.03 19 1 0.00 0.09 0.03 0.09 -0.07 0.09 0.12 -0.43 0.06 20 8 0.01 0.02 -0.02 -0.01 0.01 -0.05 0.01 -0.02 -0.02 28 29 30 A A A Frequencies -- 1291.3250 1304.2306 1376.5301 Red. masses -- 1.3354 1.5903 1.4386 Frc consts -- 1.3120 1.5938 1.6061 IR Inten -- 27.4761 11.9714 24.7074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.02 -0.04 0.02 -0.02 -0.01 -0.03 2 1 -0.07 -0.02 -0.02 0.02 0.15 0.07 0.19 0.22 -0.01 3 1 0.02 0.01 0.12 -0.06 -0.06 -0.09 0.26 0.08 0.16 4 1 0.13 0.05 0.12 -0.03 0.17 -0.08 0.18 0.17 0.20 5 6 -0.03 -0.04 0.08 -0.09 0.13 -0.10 -0.12 -0.09 -0.05 6 6 -0.11 -0.03 0.01 0.03 -0.01 0.03 0.03 0.03 -0.01 7 1 0.64 0.05 -0.16 -0.42 -0.06 0.12 -0.24 -0.10 0.01 8 1 0.44 0.08 -0.15 0.64 0.12 -0.17 -0.12 -0.01 0.01 9 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.02 0.07 -0.01 0.03 10 1 -0.01 -0.21 0.35 0.01 -0.08 0.14 0.01 -0.29 0.49 11 1 0.22 -0.01 0.10 0.24 -0.08 0.09 -0.27 0.00 -0.12 12 6 0.00 0.02 0.00 0.03 0.04 0.00 0.00 -0.02 0.00 13 1 0.01 -0.04 0.04 -0.06 -0.09 0.01 -0.04 0.09 -0.08 14 1 0.08 -0.07 0.01 0.08 -0.09 0.09 -0.10 0.12 -0.05 15 1 0.02 -0.02 -0.04 -0.06 0.01 -0.07 -0.10 0.04 0.02 16 6 0.01 0.02 -0.01 0.01 -0.01 0.04 0.05 -0.01 0.01 17 1 -0.02 0.00 0.06 0.07 -0.04 -0.06 -0.11 0.17 0.02 18 1 -0.05 0.01 0.00 0.03 -0.21 -0.05 -0.19 0.04 0.09 19 1 0.01 -0.06 0.01 -0.06 -0.11 -0.07 -0.08 0.11 -0.16 20 8 0.02 0.03 -0.03 0.02 -0.01 0.02 0.03 0.04 -0.01 31 32 33 A A A Frequencies -- 1397.5669 1414.3854 1425.7726 Red. masses -- 1.2371 1.4182 1.4811 Frc consts -- 1.4236 1.6716 1.7740 IR Inten -- 2.7750 33.9379 10.9752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.03 0.05 0.01 0.00 -0.02 0.00 2 1 0.11 0.09 -0.01 -0.04 -0.14 -0.02 -0.06 0.04 0.03 3 1 0.11 0.03 0.04 -0.12 0.00 -0.03 0.03 -0.01 -0.01 4 1 0.06 0.05 0.08 -0.02 -0.14 -0.03 -0.03 0.08 -0.06 5 6 -0.01 -0.02 -0.02 -0.05 -0.08 -0.03 0.02 0.05 0.01 6 6 0.06 -0.01 0.00 0.03 0.02 0.00 -0.06 0.01 0.00 7 1 -0.03 0.17 0.09 -0.09 -0.03 0.01 -0.06 -0.22 -0.09 8 1 -0.25 -0.07 0.17 -0.19 -0.03 0.05 0.29 0.09 -0.19 9 6 -0.08 0.01 -0.03 0.01 0.00 0.01 0.12 -0.02 0.06 10 1 0.00 -0.02 0.05 0.00 -0.11 0.20 0.00 0.06 -0.10 11 1 0.33 -0.01 0.14 -0.07 0.00 -0.03 -0.48 -0.01 -0.22 12 6 -0.05 0.06 -0.02 -0.05 0.03 -0.01 -0.11 0.04 -0.02 13 1 0.20 -0.25 0.30 0.15 -0.10 0.18 0.32 -0.06 0.30 14 1 0.25 -0.32 0.07 0.13 -0.14 -0.03 0.24 -0.18 -0.20 15 1 0.38 -0.14 -0.05 0.21 -0.09 -0.03 0.27 -0.15 -0.06 16 6 0.02 -0.04 0.00 -0.02 0.13 0.01 0.00 -0.04 -0.01 17 1 -0.12 0.16 -0.03 0.28 -0.32 0.08 -0.08 0.06 0.00 18 1 -0.09 0.17 0.10 0.02 -0.45 -0.21 0.04 0.08 0.02 19 1 -0.03 0.19 -0.09 -0.05 -0.45 0.04 0.06 0.10 0.05 20 8 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1426.6729 1475.7326 1480.8175 Red. masses -- 1.3289 1.1438 1.0724 Frc consts -- 1.5936 1.4676 1.3855 IR Inten -- 15.5816 3.5214 7.1644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.08 -0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 2 1 0.36 0.37 -0.04 0.16 -0.17 -0.09 0.10 -0.08 -0.05 3 1 0.41 0.08 0.18 0.00 0.00 -0.21 -0.03 0.00 -0.08 4 1 0.20 0.26 0.31 0.09 0.08 0.14 0.05 0.00 0.09 5 6 0.06 0.03 0.02 0.01 0.02 0.01 0.00 0.01 0.00 6 6 0.00 0.00 0.00 -0.04 -0.04 -0.06 0.01 -0.01 -0.01 7 1 0.03 -0.02 -0.02 -0.05 0.51 0.16 -0.01 0.07 0.03 8 1 -0.02 0.00 -0.03 0.29 -0.02 0.53 0.00 -0.01 0.07 9 6 -0.01 0.00 0.00 0.05 -0.01 0.01 -0.04 0.00 0.00 10 1 0.00 0.11 -0.19 0.00 0.01 -0.03 0.00 0.01 -0.02 11 1 0.02 0.00 0.01 -0.13 0.00 -0.04 0.09 0.00 0.05 12 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 -0.02 0.06 13 1 0.00 -0.01 0.00 0.03 0.14 -0.06 0.29 0.12 0.16 14 1 0.00 -0.01 0.01 0.02 -0.12 0.07 0.29 0.25 -0.57 15 1 0.01 0.00 0.01 0.02 0.13 0.17 -0.42 -0.16 -0.36 16 6 -0.04 0.05 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 17 1 0.12 -0.17 0.01 0.06 -0.12 0.07 0.02 -0.04 0.03 18 1 0.21 -0.17 -0.15 -0.18 -0.06 0.02 -0.08 -0.02 0.01 19 1 0.08 -0.24 0.19 -0.07 0.04 -0.11 -0.03 0.02 -0.05 20 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1486.0377 1491.2212 1495.7139 Red. masses -- 1.0538 1.0606 1.0588 Frc consts -- 1.3711 1.3896 1.3957 IR Inten -- 3.2777 1.4774 3.3936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 0.02 2 1 0.27 -0.36 -0.17 0.06 -0.10 -0.04 -0.33 -0.02 0.11 3 1 -0.03 0.01 -0.42 -0.01 0.00 -0.11 0.33 0.08 -0.16 4 1 0.14 0.12 0.22 0.03 0.02 0.05 -0.16 0.39 -0.29 5 6 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 6 6 0.01 0.01 0.02 0.02 0.02 0.02 0.00 -0.01 -0.01 7 1 0.02 -0.22 -0.07 0.00 -0.20 -0.06 -0.01 0.12 0.04 8 1 -0.05 0.02 -0.24 -0.09 0.02 -0.20 -0.02 -0.02 0.14 9 6 0.00 0.01 0.00 -0.03 -0.02 -0.01 -0.01 0.00 0.00 10 1 0.00 0.02 -0.03 0.01 -0.01 0.00 0.00 -0.04 0.08 11 1 0.01 0.01 -0.01 0.11 -0.03 0.06 0.04 0.00 0.01 12 6 0.01 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.01 13 1 -0.14 -0.20 0.01 0.26 0.50 -0.08 0.01 0.01 0.00 14 1 -0.14 0.08 0.09 0.28 -0.34 0.00 0.02 0.03 -0.04 15 1 0.12 -0.11 -0.09 -0.16 0.36 0.39 -0.04 -0.01 -0.03 16 6 0.02 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.03 17 1 -0.08 -0.10 0.33 -0.05 0.00 0.09 -0.23 0.07 0.31 18 1 -0.24 -0.17 -0.01 -0.03 -0.04 -0.01 0.12 -0.20 -0.13 19 1 0.05 0.21 0.01 0.04 0.06 0.04 0.26 0.14 0.33 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1503.2517 1516.6367 2977.9915 Red. masses -- 1.0754 1.0555 1.0547 Frc consts -- 1.4318 1.4304 5.5108 IR Inten -- 2.9846 7.3474 31.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.01 0.02 -0.03 0.00 0.00 0.00 2 1 -0.22 0.24 0.13 0.15 0.23 0.01 0.00 0.00 0.00 3 1 0.16 0.03 0.20 -0.30 -0.08 0.38 0.00 0.00 0.00 4 1 -0.14 0.07 -0.20 0.04 -0.44 0.10 0.00 0.00 0.00 5 6 0.06 0.01 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.05 -0.06 -0.03 -0.05 0.07 0.04 -0.01 0.01 -0.03 8 1 -0.03 0.01 -0.06 0.08 0.01 0.07 0.01 -0.02 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.07 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.04 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.49 0.37 0.71 14 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.12 -0.13 -0.12 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.09 0.18 -0.16 16 6 0.03 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 17 1 0.16 -0.32 0.24 -0.22 0.01 0.40 0.00 0.00 0.00 18 1 -0.55 -0.15 0.08 -0.03 -0.24 -0.10 0.00 0.00 0.00 19 1 -0.21 0.18 -0.33 0.22 0.26 0.24 0.00 0.00 0.00 20 8 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3017.2052 3044.5065 3052.2698 Red. masses -- 1.0615 1.0354 1.0787 Frc consts -- 5.6936 5.6545 5.9210 IR Inten -- 26.7014 20.0311 15.4797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 1 -0.01 0.01 -0.04 0.03 -0.04 0.13 -0.02 0.02 -0.06 3 1 0.01 -0.02 0.00 -0.04 0.12 0.00 0.02 -0.06 0.00 4 1 -0.02 0.00 0.02 0.10 -0.01 -0.08 -0.05 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.21 -0.31 0.80 -0.01 0.02 -0.04 0.01 -0.01 0.02 8 1 -0.08 0.45 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.07 13 1 -0.02 0.02 0.03 0.00 0.00 0.00 0.16 -0.13 -0.21 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 -0.22 -0.18 15 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.26 0.67 -0.49 16 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 17 1 0.02 0.01 0.01 0.45 0.34 0.23 0.01 0.01 0.00 18 1 -0.01 0.02 -0.05 -0.14 0.19 -0.53 0.00 0.00 -0.01 19 1 -0.02 0.00 0.02 -0.39 0.03 0.29 -0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3053.5972 3077.2646 3116.4725 Red. masses -- 1.0358 1.0998 1.0987 Frc consts -- 5.6903 6.1360 6.2870 IR Inten -- 16.8953 17.4698 34.3882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.14 -0.16 0.53 0.01 -0.01 0.04 -0.01 0.01 -0.02 3 1 -0.17 0.53 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 4 1 0.43 -0.06 -0.33 0.01 0.00 -0.01 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.02 -0.08 0.03 0.00 0.00 0.00 7 1 0.02 -0.02 0.06 -0.11 0.14 -0.41 0.00 0.00 0.01 8 1 0.00 0.02 0.00 -0.16 0.87 0.07 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.07 0.01 -0.01 -0.13 0.02 12 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 -0.06 -0.02 13 1 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.02 0.06 14 1 -0.02 -0.02 -0.02 -0.02 -0.01 -0.01 0.52 0.49 0.44 15 1 0.03 0.07 -0.05 0.00 0.01 -0.01 0.11 0.27 -0.22 16 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 17 1 -0.11 -0.08 -0.05 0.01 0.00 0.00 0.20 0.16 0.10 18 1 0.03 -0.04 0.11 0.01 -0.01 0.03 0.05 -0.08 0.21 19 1 0.09 -0.01 -0.07 -0.01 0.00 0.01 0.05 -0.01 -0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3117.5102 3129.2852 3133.6397 Red. masses -- 1.1013 1.1027 1.1025 Frc consts -- 6.3064 6.3620 6.3787 IR Inten -- 11.3149 2.9431 27.5311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 -0.01 0.05 0.03 -0.07 0.04 2 1 0.02 -0.02 0.06 -0.11 0.12 -0.39 -0.15 0.16 -0.58 3 1 0.02 -0.06 0.00 -0.01 0.03 0.01 -0.20 0.66 0.01 4 1 -0.02 0.00 0.02 0.33 -0.04 -0.24 -0.02 -0.01 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.03 8 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.21 0.19 0.18 0.01 0.01 0.01 0.00 0.00 0.00 15 1 0.04 0.11 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.01 0.06 0.05 0.02 -0.05 -0.02 -0.01 0.03 17 1 -0.50 -0.39 -0.25 -0.15 -0.12 -0.09 0.01 0.01 0.01 18 1 -0.13 0.21 -0.55 0.09 -0.11 0.30 -0.05 0.07 -0.19 19 1 -0.09 0.01 0.09 -0.55 0.05 0.41 0.22 -0.02 -0.16 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3134.9483 3185.1687 3855.4937 Red. masses -- 1.1023 1.0882 1.0657 Frc consts -- 6.3827 6.5044 9.3331 IR Inten -- 38.3717 21.7388 20.7473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 0.08 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.12 -0.42 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.57 -0.06 -0.42 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.08 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.78 0.51 0.36 11 1 0.00 0.00 0.00 0.08 0.98 -0.12 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.07 0.06 0.06 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.02 0.04 -0.03 0.00 0.00 0.00 16 6 -0.03 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.08 0.06 0.05 0.03 0.02 0.02 0.00 0.00 0.00 18 1 -0.06 0.08 -0.21 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.33 -0.04 -0.24 0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 101.09664 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 426.345311137.756231169.33198 X 0.99975 -0.01515 0.01669 Y 0.01032 0.96585 0.25889 Z -0.02004 -0.25865 0.96576 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20315 0.07613 0.07407 Rotational constants (GHZ): 4.23305 1.58623 1.54340 Zero-point vibrational energy 469424.2 (Joules/Mol) 112.19507 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.45 123.73 138.55 316.06 341.73 (Kelvin) 377.76 458.09 503.55 528.44 548.15 596.50 650.58 675.69 805.47 1100.18 1240.80 1315.40 1348.61 1361.77 1410.98 1431.98 1467.54 1544.76 1650.66 1660.91 1729.95 1788.78 1857.93 1876.49 1980.52 2010.78 2034.98 2051.37 2052.66 2123.25 2130.56 2138.07 2145.53 2152.00 2162.84 2182.10 4284.66 4341.08 4380.36 4391.53 4393.44 4427.49 4483.90 4485.40 4502.34 4508.60 4510.49 4582.74 5547.19 Zero-point correction= 0.178794 (Hartree/Particle) Thermal correction to Energy= 0.188501 Thermal correction to Enthalpy= 0.189445 Thermal correction to Gibbs Free Energy= 0.143899 Sum of electronic and zero-point Energies= -311.482564 Sum of electronic and thermal Energies= -311.472858 Sum of electronic and thermal Enthalpies= -311.471913 Sum of electronic and thermal Free Energies= -311.517459 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.286 34.973 95.859 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.830 Vibrational 116.508 29.011 26.901 Vibration 1 0.595 1.980 5.097 Vibration 2 0.601 1.959 3.749 Vibration 3 0.603 1.952 3.528 Vibration 4 0.647 1.811 1.962 Vibration 5 0.656 1.783 1.821 Vibration 6 0.670 1.741 1.645 Vibration 7 0.705 1.638 1.318 Vibration 8 0.727 1.575 1.166 Vibration 9 0.740 1.540 1.091 Vibration 10 0.751 1.511 1.035 Vibration 11 0.778 1.439 0.911 Vibration 12 0.811 1.356 0.789 Vibration 13 0.827 1.317 0.739 Vibration 14 0.915 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.647308D-66 -66.188889 -152.405550 Total V=0 0.112349D+17 16.050571 36.957806 Vib (Bot) 0.300469D-79 -79.522200 -183.106633 Vib (Bot) 1 0.476540D+01 0.678099 1.561381 Vib (Bot) 2 0.239245D+01 0.378843 0.872319 Vib (Bot) 3 0.213269D+01 0.328927 0.757382 Vib (Bot) 4 0.900569D+00 -0.045483 -0.104729 Vib (Bot) 5 0.826488D+00 -0.082763 -0.190569 Vib (Bot) 6 0.738847D+00 -0.131445 -0.302664 Vib (Bot) 7 0.590981D+00 -0.228427 -0.525972 Vib (Bot) 8 0.527169D+00 -0.278050 -0.640234 Vib (Bot) 9 0.496610D+00 -0.303985 -0.699951 Vib (Bot) 10 0.474253D+00 -0.323990 -0.746014 Vib (Bot) 11 0.425271D+00 -0.371335 -0.855029 Vib (Bot) 12 0.378578D+00 -0.421845 -0.971334 Vib (Bot) 13 0.359281D+00 -0.444566 -1.023651 Vib (Bot) 14 0.277668D+00 -0.556473 -1.281328 Vib (V=0) 0.521507D+03 2.717260 6.256723 Vib (V=0) 1 0.529156D+01 0.723583 1.666113 Vib (V=0) 2 0.294414D+01 0.468959 1.079817 Vib (V=0) 3 0.269051D+01 0.429835 0.989732 Vib (V=0) 4 0.153006D+01 0.184708 0.425307 Vib (V=0) 5 0.146596D+01 0.166123 0.382512 Vib (V=0) 6 0.139213D+01 0.143680 0.330835 Vib (V=0) 7 0.127412D+01 0.105210 0.242254 Vib (V=0) 8 0.122657D+01 0.088693 0.204224 Vib (V=0) 9 0.120471D+01 0.080884 0.186242 Vib (V=0) 10 0.118914D+01 0.075234 0.173232 Vib (V=0) 11 0.115640D+01 0.063106 0.145308 Vib (V=0) 12 0.112715D+01 0.051983 0.119695 Vib (V=0) 13 0.111570D+01 0.047546 0.109479 Vib (V=0) 14 0.107193D+01 0.030165 0.069457 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.399540D+08 7.601560 17.503239 Rotational 0.269600D+06 5.430721 12.504696 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007714 -0.000001328 0.000000255 2 1 -0.000001151 -0.000000175 0.000002017 3 1 -0.000002444 0.000002650 -0.000002076 4 1 0.000000740 -0.000000794 -0.000002020 5 6 -0.000022914 0.000006344 -0.000028927 6 6 0.000031724 0.000014083 0.000004875 7 1 -0.000001076 -0.000000517 0.000002610 8 1 -0.000000816 -0.000000872 0.000000088 9 6 -0.000018518 -0.000015955 -0.000022017 10 1 -0.000000766 -0.000007857 -0.000002355 11 1 0.000006500 0.000001103 0.000006241 12 6 0.000000633 0.000005916 0.000004435 13 1 -0.000003398 -0.000000476 0.000004521 14 1 -0.000002450 -0.000000349 -0.000000848 15 1 0.000005146 -0.000002735 -0.000002715 16 6 -0.000000227 -0.000004674 0.000005458 17 1 -0.000004925 -0.000001203 -0.000000681 18 1 0.000000248 0.000002531 0.000003108 19 1 0.000002113 0.000000564 -0.000001934 20 8 0.000003867 0.000003745 0.000029967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031724 RMS 0.000009244 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027920 RMS 0.000004877 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 --- 0.00047 0.00084 0.00206 0.00307 0.00383 Eigenvalues --- 0.00509 0.00634 0.04071 0.04220 0.04354 Eigenvalues --- 0.04442 0.04519 0.04582 0.04616 0.05575 Eigenvalues --- 0.05732 0.06560 0.06854 0.07684 0.10520 Eigenvalues --- 0.11520 0.11924 0.12144 0.12536 0.12759 Eigenvalues --- 0.13268 0.13580 0.13930 0.14462 0.14876 Eigenvalues --- 0.16169 0.17525 0.17902 0.19204 0.19727 Eigenvalues --- 0.25622 0.28287 0.29734 0.30907 0.32029 Eigenvalues --- 0.32675 0.33096 0.33688 0.33807 0.33996 Eigenvalues --- 0.34101 0.34158 0.34218 0.34579 0.34688 Eigenvalues --- 0.34980 0.35943 0.37062 0.53614 Angle between quadratic step and forces= 74.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016472 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06021 0.00000 0.00000 0.00000 0.00000 2.06021 R2 2.05931 0.00000 0.00000 -0.00001 -0.00001 2.05930 R3 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R4 2.87150 0.00000 0.00000 -0.00003 -0.00003 2.87147 R5 2.92879 0.00002 0.00000 0.00007 0.00007 2.92886 R6 2.88516 0.00000 0.00000 -0.00003 -0.00003 2.88514 R7 2.69242 0.00003 0.00000 0.00010 0.00010 2.69252 R8 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031 R9 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R10 2.81113 -0.00002 0.00000 -0.00010 -0.00010 2.81103 R11 2.04554 0.00000 0.00000 0.00000 0.00000 2.04554 R12 2.80656 0.00000 0.00000 0.00001 0.00001 2.80657 R13 1.81396 -0.00001 0.00000 -0.00001 -0.00001 1.81395 R14 2.07678 0.00000 0.00000 -0.00001 -0.00001 2.07677 R15 2.05922 0.00000 0.00000 -0.00001 -0.00001 2.05922 R16 2.06652 0.00000 0.00000 -0.00001 -0.00001 2.06652 R17 2.06198 0.00000 0.00000 -0.00001 -0.00001 2.06196 R18 2.06175 0.00000 0.00000 0.00000 0.00000 2.06174 R19 2.05904 0.00000 0.00000 -0.00001 -0.00001 2.05903 A1 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A2 1.89561 0.00000 0.00000 -0.00003 -0.00003 1.89559 A3 1.93051 0.00000 0.00000 0.00001 0.00001 1.93053 A4 1.89099 0.00000 0.00000 -0.00001 -0.00001 1.89098 A5 1.92509 0.00000 0.00000 0.00003 0.00003 1.92512 A6 1.92304 0.00000 0.00000 -0.00001 -0.00001 1.92302 A7 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91795 A8 1.93097 0.00000 0.00000 0.00002 0.00002 1.93100 A9 1.84486 0.00000 0.00000 -0.00001 -0.00001 1.84485 A10 1.93948 0.00000 0.00000 0.00005 0.00005 1.93953 A11 1.91158 0.00000 0.00000 -0.00001 -0.00001 1.91157 A12 1.91665 0.00000 0.00000 -0.00005 -0.00005 1.91660 A13 1.87644 0.00000 0.00000 -0.00006 -0.00006 1.87638 A14 1.87130 0.00000 0.00000 -0.00004 -0.00004 1.87126 A15 1.99645 0.00001 0.00000 0.00008 0.00008 1.99652 A16 1.87305 0.00000 0.00000 -0.00001 -0.00001 1.87304 A17 1.92900 0.00000 0.00000 0.00002 0.00002 1.92902 A18 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A19 2.07665 0.00001 0.00000 0.00007 0.00007 2.07672 A20 2.12321 0.00000 0.00000 0.00007 0.00007 2.12327 A21 2.07533 -0.00001 0.00000 -0.00010 -0.00010 2.07523 A22 1.94516 0.00000 0.00000 0.00001 0.00001 1.94516 A23 1.95795 0.00000 0.00000 -0.00003 -0.00003 1.95793 A24 1.94221 0.00001 0.00000 0.00007 0.00007 1.94228 A25 1.86791 0.00000 0.00000 -0.00001 -0.00001 1.86790 A26 1.85062 -0.00001 0.00000 -0.00006 -0.00006 1.85056 A27 1.89510 0.00000 0.00000 0.00001 0.00001 1.89511 A28 1.93600 0.00000 0.00000 0.00001 0.00001 1.93601 A29 1.93775 0.00000 0.00000 0.00004 0.00004 1.93779 A30 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A31 1.88712 0.00000 0.00000 -0.00001 -0.00001 1.88711 A32 1.88870 0.00000 0.00000 -0.00002 -0.00002 1.88868 A33 1.89627 0.00000 0.00000 -0.00001 -0.00001 1.89625 A34 1.87983 0.00000 0.00000 -0.00002 -0.00002 1.87981 D1 -1.06529 0.00000 0.00000 -0.00023 -0.00023 -1.06552 D2 1.08284 0.00000 0.00000 -0.00016 -0.00016 1.08268 D3 -3.12643 0.00000 0.00000 -0.00021 -0.00021 -3.12664 D4 1.03486 0.00000 0.00000 -0.00020 -0.00020 1.03466 D5 -3.10020 0.00000 0.00000 -0.00013 -0.00013 -3.10033 D6 -1.02628 0.00000 0.00000 -0.00018 -0.00018 -1.02646 D7 3.12177 0.00000 0.00000 -0.00020 -0.00020 3.12158 D8 -1.01329 0.00000 0.00000 -0.00013 -0.00013 -1.01341 D9 1.06063 0.00000 0.00000 -0.00018 -0.00018 1.06045 D10 1.11570 0.00000 0.00000 -0.00004 -0.00004 1.11566 D11 -0.89358 0.00000 0.00000 0.00003 0.00003 -0.89355 D12 -3.01827 0.00000 0.00000 -0.00001 -0.00001 -3.01828 D13 -1.02742 0.00000 0.00000 -0.00010 -0.00010 -1.02752 D14 -3.03670 0.00000 0.00000 -0.00003 -0.00003 -3.03673 D15 1.12180 0.00000 0.00000 -0.00007 -0.00007 1.12173 D16 3.13507 0.00000 0.00000 -0.00006 -0.00006 3.13501 D17 1.12579 0.00000 0.00000 0.00001 0.00001 1.12580 D18 -0.99890 0.00000 0.00000 -0.00002 -0.00002 -0.99892 D19 3.10078 0.00000 0.00000 -0.00013 -0.00013 3.10066 D20 -1.08367 0.00000 0.00000 -0.00011 -0.00011 -1.08378 D21 1.01383 0.00000 0.00000 -0.00010 -0.00010 1.01372 D22 -1.04681 0.00000 0.00000 -0.00008 -0.00008 -1.04689 D23 1.05192 0.00000 0.00000 -0.00007 -0.00007 1.05186 D24 -3.13377 0.00000 0.00000 -0.00006 -0.00006 -3.13383 D25 1.07092 0.00000 0.00000 -0.00010 -0.00010 1.07082 D26 -3.11353 0.00000 0.00000 -0.00008 -0.00008 -3.11361 D27 -1.01603 0.00000 0.00000 -0.00008 -0.00008 -1.01611 D28 3.07884 0.00000 0.00000 -0.00074 -0.00074 3.07810 D29 1.01345 0.00000 0.00000 -0.00073 -0.00073 1.01273 D30 -1.12094 0.00000 0.00000 -0.00074 -0.00074 -1.12168 D31 -1.36066 0.00000 0.00000 0.00022 0.00022 -1.36044 D32 1.91808 0.00000 0.00000 -0.00013 -0.00013 1.91795 D33 0.75992 0.00000 0.00000 0.00020 0.00020 0.76013 D34 -2.24452 0.00000 0.00000 -0.00015 -0.00015 -2.24467 D35 2.82076 0.00000 0.00000 0.00021 0.00021 2.82096 D36 -0.18369 0.00000 0.00000 -0.00014 -0.00014 -0.18383 D37 1.32514 0.00000 0.00000 0.00041 0.00041 1.32554 D38 -2.86379 0.00000 0.00000 0.00038 0.00038 -2.86341 D39 -0.73662 0.00000 0.00000 0.00043 0.00043 -0.73620 D40 -1.67941 0.00000 0.00000 0.00004 0.00004 -1.67937 D41 0.41484 0.00000 0.00000 0.00002 0.00002 0.41487 D42 2.54201 0.00000 0.00000 0.00007 0.00007 2.54208 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.094047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5195 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5499 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5268 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4248 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0956 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4876 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0825 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4852 -DE/DX = 0.0 ! ! R13 R(10,20) 0.9599 -DE/DX = 0.0 ! ! R14 R(12,13) 1.099 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0936 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0912 -DE/DX = 0.0 ! ! R18 R(16,18) 1.091 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7342 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6106 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.6103 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3457 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2993 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1819 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.8906 -DE/DX = 0.0 ! ! A8 A(1,5,16) 110.6366 -DE/DX = 0.0 ! ! A9 A(1,5,20) 105.7027 -DE/DX = 0.0 ! ! A10 A(6,5,16) 111.1241 -DE/DX = 0.0 ! ! A11 A(6,5,20) 109.5255 -DE/DX = 0.0 ! ! A12 A(16,5,20) 109.816 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5122 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.2176 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.3879 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3179 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.5237 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.5955 -DE/DX = 0.0 ! ! A19 A(6,9,11) 118.9832 -DE/DX = 0.0 ! ! A20 A(6,9,12) 121.6507 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.9075 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.4492 -DE/DX = 0.0 ! ! A23 A(9,12,14) 112.1824 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.2807 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.0233 -DE/DX = 0.0 ! ! A26 A(13,12,15) 106.0326 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.5812 -DE/DX = 0.0 ! ! A28 A(5,16,17) 110.9245 -DE/DX = 0.0 ! ! A29 A(5,16,18) 111.025 -DE/DX = 0.0 ! ! A30 A(5,16,19) 109.8221 -DE/DX = 0.0 ! ! A31 A(17,16,18) 108.1238 -DE/DX = 0.0 ! ! A32 A(17,16,19) 108.2146 -DE/DX = 0.0 ! ! A33 A(18,16,19) 108.6481 -DE/DX = 0.0 ! ! A34 A(5,20,10) 107.7062 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.0366 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 62.042 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) -179.1311 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 59.293 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -177.6284 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -58.8015 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.8644 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -58.057 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 60.7699 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 63.9247 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -51.1984 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -172.9342 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -58.8668 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -173.9899 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 64.2743 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 179.6261 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 64.503 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -57.2328 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 177.6618 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -62.0897 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 58.088 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -59.9777 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 60.2708 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -179.5516 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 61.3594 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) -178.3921 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -58.2145 -DE/DX = 0.0 ! ! D28 D(1,5,20,10) 176.4048 -DE/DX = 0.0 ! ! D29 D(6,5,20,10) 58.0665 -DE/DX = 0.0 ! ! D30 D(16,5,20,10) -64.2251 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -77.9598 -DE/DX = 0.0 ! ! D32 D(5,6,9,12) 109.898 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 43.5405 -DE/DX = 0.0 ! ! D34 D(7,6,9,12) -128.6017 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 161.6174 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) -10.5248 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 75.9247 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -164.0832 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -42.2055 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -96.2232 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 23.7688 -DE/DX = 0.0 ! ! 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Job cpu time: 4 days 4 hours 9 minutes 45.4 seconds. File lengths (MBytes): RWF= 855 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 3 07:05:36 2018.