Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224558/Gau-121306.inp" -scrdir="/scratch/7224558/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 121316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r065.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.04323 2.24028 0.54186 6 0.97666 1.90909 0.07935 1 0.93691 2.15743 -0.98692 1 1.80864 2.45543 0.53558 6 1.15546 0.40529 0.27554 1 1.23559 0.17054 1.34761 6 0.06779 -0.47017 -0.37014 1 0.48715 -1.4742 -0.49756 1 -0.17987 -0.09197 -1.36924 6 -1.21513 -0.63132 0.44317 1 -0.9822 -0.82971 1.49595 6 -2.16347 -1.69164 -0.10228 1 -1.6804 -2.67381 -0.05825 1 -2.42672 -1.47796 -1.14238 1 -3.08222 -1.73164 0.49213 8 2.43256 0.12905 -0.32853 8 2.7977 -1.24546 0.00967 1 3.64424 -1.08315 0.46318 8 -1.93921 0.65955 0.56712 8 -2.38257 1.10827 -0.59523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 estimate D2E/DX2 ! ! R2 R(2,3) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0949 estimate D2E/DX2 ! ! R4 R(2,5) 1.527 estimate D2E/DX2 ! ! R5 R(5,6) 1.1004 estimate D2E/DX2 ! ! R6 R(5,7) 1.5383 estimate D2E/DX2 ! ! R7 R(5,16) 1.4395 estimate D2E/DX2 ! ! R8 R(7,8) 1.0955 estimate D2E/DX2 ! ! R9 R(7,9) 1.0966 estimate D2E/DX2 ! ! R10 R(7,10) 1.5275 estimate D2E/DX2 ! ! R11 R(10,11) 1.0963 estimate D2E/DX2 ! ! R12 R(10,12) 1.5235 estimate D2E/DX2 ! ! R13 R(10,19) 1.4853 estimate D2E/DX2 ! ! R14 R(12,13) 1.0954 estimate D2E/DX2 ! ! R15 R(12,14) 1.094 estimate D2E/DX2 ! ! R16 R(12,15) 1.095 estimate D2E/DX2 ! ! R17 R(16,17) 1.4618 estimate D2E/DX2 ! ! R18 R(17,18) 0.974 estimate D2E/DX2 ! ! R19 R(19,20) 1.3225 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1885 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7458 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1204 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6636 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.6426 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4187 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1074 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.0701 estimate D2E/DX2 ! ! A9 A(2,5,16) 103.8238 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.8168 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.6556 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.9955 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.4416 estimate D2E/DX2 ! ! A14 A(5,7,9) 110.2316 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.4929 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.2511 estimate D2E/DX2 ! ! A17 A(8,7,10) 106.6629 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.3782 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.6051 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.928 estimate D2E/DX2 ! ! A21 A(7,10,19) 111.2344 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.4938 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.4118 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.3477 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.5798 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.7465 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.6923 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6309 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.3872 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.7437 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.7552 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.6794 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.6429 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.7546 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 61.9834 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -177.7596 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.6907 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -57.5713 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 62.6857 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 57.3503 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -177.9117 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -57.6547 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 158.7523 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 42.1956 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -82.3802 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -76.3579 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 167.0854 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 42.5096 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 41.9488 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -74.6079 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 160.8163 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 170.4813 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 53.7469 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -65.884 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -44.5825 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -169.7543 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 66.1023 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 74.7145 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -50.4574 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -174.6007 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -169.6005 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 65.2276 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -58.9157 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 63.0504 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -56.7725 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -177.4622 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -62.1806 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 177.9965 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 57.3068 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -171.7968 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 68.3803 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -52.3094 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 65.1419 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -177.7754 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -61.5572 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -121.6376 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.043227 2.240280 0.541856 2 6 0 0.976656 1.909085 0.079347 3 1 0 0.936908 2.157435 -0.986924 4 1 0 1.808637 2.455426 0.535584 5 6 0 1.155457 0.405286 0.275541 6 1 0 1.235588 0.170539 1.347612 7 6 0 0.067786 -0.470170 -0.370136 8 1 0 0.487153 -1.474204 -0.497555 9 1 0 -0.179867 -0.091969 -1.369235 10 6 0 -1.215134 -0.631321 0.443171 11 1 0 -0.982197 -0.829713 1.495945 12 6 0 -2.163471 -1.691641 -0.102280 13 1 0 -1.680401 -2.673812 -0.058249 14 1 0 -2.426722 -1.477955 -1.142382 15 1 0 -3.082222 -1.731640 0.492125 16 8 0 2.432556 0.129054 -0.328529 17 8 0 2.797703 -1.245459 0.009666 18 1 0 3.644239 -1.083152 0.463175 19 8 0 -1.939207 0.659548 0.567116 20 8 0 -2.382566 1.108273 -0.595229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093112 0.000000 3 H 1.772765 1.095533 0.000000 4 H 1.778482 1.094912 1.779534 0.000000 5 C 2.162217 1.527047 2.170624 2.167335 0.000000 6 H 2.520872 2.167506 3.080101 2.491683 1.100392 7 C 2.859873 2.586297 2.835509 3.522783 1.538295 8 H 3.882633 3.466854 3.691959 4.272668 2.139343 9 H 3.023479 2.727664 2.540308 3.751227 2.176153 10 C 3.136766 3.374904 3.801791 4.322006 2.592751 11 H 3.374409 3.653063 4.332511 4.416241 2.753938 12 C 4.554605 4.781068 5.020989 5.777774 3.944000 13 H 5.242072 5.299229 5.572584 6.231782 4.199327 14 H 4.771014 4.954558 4.955223 6.018748 4.288252 15 H 5.054409 5.468067 5.784972 6.438471 4.750925 16 O 3.305108 2.335491 2.604760 2.558901 1.439509 17 O 4.474454 3.643105 4.004427 3.866703 2.343634 18 H 4.900885 4.027009 4.464732 3.987005 2.905975 19 O 2.535625 3.209598 3.595934 4.156021 3.118751 20 O 2.908414 3.518625 3.503295 4.545299 3.710800 6 7 8 9 10 6 H 0.000000 7 C 2.173690 0.000000 8 H 2.582630 1.095531 0.000000 9 H 3.074684 1.096616 1.765026 0.000000 10 C 2.732587 1.527521 2.119717 2.155805 0.000000 11 H 2.437432 2.171173 2.558984 3.065494 1.096336 12 C 4.138055 2.557781 2.688741 2.845841 1.523528 13 H 4.309266 2.830101 2.516017 3.261319 2.153988 14 H 4.725475 2.799029 2.984373 2.649675 2.167651 15 H 4.795167 3.501050 3.712974 3.817964 2.167744 16 O 2.060073 2.439864 2.526578 2.820758 3.805172 17 O 2.497069 2.863175 2.376602 3.478194 4.082640 18 H 2.855796 3.723059 3.323118 4.354763 4.880375 19 O 3.305696 2.486509 3.402006 2.722042 1.485256 20 O 4.212483 2.923418 3.861867 2.625176 2.338239 11 12 13 14 15 11 H 0.000000 12 C 2.166253 0.000000 13 H 2.510719 1.095425 0.000000 14 H 3.076953 1.093972 1.778318 0.000000 15 H 2.496244 1.094998 1.776429 1.779227 0.000000 16 O 3.988543 4.948695 4.984529 5.182414 5.877791 17 O 4.082832 4.982455 4.700874 5.354987 5.919684 18 H 4.747079 5.866813 5.581565 6.292078 6.757711 19 O 1.999122 2.454888 3.401375 2.780103 2.651393 20 O 3.176450 2.851407 3.884012 2.643842 3.120411 16 17 18 19 20 16 O 0.000000 17 O 1.461846 0.000000 18 H 1.887966 0.973980 0.000000 19 O 4.493987 5.135963 5.850015 0.000000 20 O 4.920914 5.721987 6.499611 1.322485 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.043227 2.240280 0.541856 2 6 0 0.976656 1.909085 0.079347 3 1 0 0.936908 2.157435 -0.986924 4 1 0 1.808637 2.455426 0.535584 5 6 0 1.155457 0.405286 0.275541 6 1 0 1.235588 0.170539 1.347612 7 6 0 0.067786 -0.470170 -0.370136 8 1 0 0.487153 -1.474204 -0.497555 9 1 0 -0.179867 -0.091969 -1.369235 10 6 0 -1.215134 -0.631321 0.443171 11 1 0 -0.982197 -0.829713 1.495945 12 6 0 -2.163471 -1.691641 -0.102280 13 1 0 -1.680401 -2.673812 -0.058249 14 1 0 -2.426722 -1.477955 -1.142382 15 1 0 -3.082222 -1.731640 0.492125 16 8 0 2.432556 0.129054 -0.328529 17 8 0 2.797703 -1.245459 0.009666 18 1 0 3.644239 -1.083152 0.463175 19 8 0 -1.939207 0.659548 0.567116 20 8 0 -2.382566 1.108273 -0.595229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5536265 0.9378244 0.7405797 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.2556644798 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 = 492.2438024645 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862640043 A.U. after 19 cycles NFock= 19 Conv=0.79D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37104 -19.32494 -19.31817 -19.31647 -10.36562 Alpha occ. eigenvalues -- -10.35391 -10.29718 -10.29358 -10.28365 -1.29141 Alpha occ. eigenvalues -- -1.22360 -1.02636 -0.98791 -0.88880 -0.85060 Alpha occ. eigenvalues -- -0.80041 -0.71064 -0.68595 -0.62740 -0.61111 Alpha occ. eigenvalues -- -0.60205 -0.59052 -0.57004 -0.55205 -0.51882 Alpha occ. eigenvalues -- -0.50257 -0.49980 -0.48771 -0.48042 -0.46779 Alpha occ. eigenvalues -- -0.45151 -0.44183 -0.42935 -0.40281 -0.37028 Alpha occ. eigenvalues -- -0.36840 -0.35659 Alpha virt. eigenvalues -- 0.02675 0.03470 0.03892 0.04146 0.05367 Alpha virt. eigenvalues -- 0.05552 0.05702 0.06447 0.07374 0.07869 Alpha virt. eigenvalues -- 0.08076 0.08784 0.09898 0.10064 0.11314 Alpha virt. eigenvalues -- 0.11572 0.11858 0.12277 0.13015 0.13371 Alpha virt. eigenvalues -- 0.13867 0.14335 0.14657 0.14869 0.15361 Alpha virt. eigenvalues -- 0.15690 0.15974 0.16236 0.16871 0.17217 Alpha virt. eigenvalues -- 0.17985 0.18321 0.18985 0.19854 0.20066 Alpha virt. eigenvalues -- 0.21215 0.21636 0.22129 0.22835 0.23040 Alpha virt. eigenvalues -- 0.23100 0.24014 0.24516 0.24628 0.25342 Alpha virt. eigenvalues -- 0.26101 0.26415 0.26693 0.26869 0.27705 Alpha virt. eigenvalues -- 0.28474 0.29215 0.29682 0.29919 0.30430 Alpha virt. eigenvalues -- 0.30771 0.31241 0.31880 0.32072 0.32809 Alpha virt. eigenvalues -- 0.33116 0.33675 0.34624 0.34917 0.35384 Alpha virt. eigenvalues -- 0.35615 0.36126 0.37201 0.37862 0.38167 Alpha virt. eigenvalues -- 0.38375 0.38815 0.38997 0.39701 0.39930 Alpha virt. eigenvalues -- 0.40550 0.41093 0.41244 0.41952 0.42614 Alpha virt. eigenvalues -- 0.42924 0.43294 0.43742 0.44103 0.44572 Alpha virt. eigenvalues -- 0.45036 0.45461 0.45641 0.45783 0.46891 Alpha virt. eigenvalues -- 0.47232 0.47564 0.48351 0.49177 0.49560 Alpha virt. eigenvalues -- 0.50423 0.50653 0.51135 0.52107 0.52317 Alpha virt. eigenvalues -- 0.52664 0.54110 0.54979 0.55117 0.55332 Alpha virt. eigenvalues -- 0.56057 0.56351 0.56924 0.58088 0.59090 Alpha virt. eigenvalues -- 0.59602 0.60009 0.60336 0.60631 0.61095 Alpha virt. eigenvalues -- 0.61554 0.62294 0.63483 0.64913 0.65376 Alpha virt. eigenvalues -- 0.66039 0.66294 0.67454 0.67745 0.69760 Alpha virt. eigenvalues -- 0.70605 0.71184 0.71807 0.72630 0.73336 Alpha virt. eigenvalues -- 0.73630 0.73995 0.74732 0.75250 0.75817 Alpha virt. eigenvalues -- 0.76174 0.76735 0.77898 0.78977 0.79208 Alpha virt. eigenvalues -- 0.80193 0.80500 0.81031 0.81862 0.82248 Alpha virt. eigenvalues -- 0.83657 0.83879 0.84640 0.85203 0.85876 Alpha virt. eigenvalues -- 0.86231 0.86844 0.87128 0.87857 0.88354 Alpha virt. eigenvalues -- 0.89254 0.89942 0.90388 0.91270 0.91876 Alpha virt. eigenvalues -- 0.92804 0.93056 0.93714 0.94355 0.95431 Alpha virt. eigenvalues -- 0.95670 0.96136 0.96234 0.96685 0.97856 Alpha virt. eigenvalues -- 0.98218 0.98708 0.99563 0.99966 1.00381 Alpha virt. eigenvalues -- 1.01947 1.02506 1.02731 1.03468 1.03721 Alpha virt. eigenvalues -- 1.04417 1.05033 1.05669 1.05924 1.06897 Alpha virt. eigenvalues -- 1.07561 1.07823 1.08740 1.09466 1.10803 Alpha virt. eigenvalues -- 1.10872 1.11583 1.12339 1.12995 1.13492 Alpha virt. eigenvalues -- 1.15174 1.16298 1.16358 1.16801 1.17197 Alpha virt. eigenvalues -- 1.18008 1.19064 1.20398 1.20511 1.21426 Alpha virt. eigenvalues -- 1.22463 1.23435 1.24494 1.24855 1.25212 Alpha virt. eigenvalues -- 1.26282 1.26764 1.27665 1.28971 1.29354 Alpha virt. eigenvalues -- 1.30471 1.31381 1.32406 1.32590 1.32820 Alpha virt. eigenvalues -- 1.33368 1.33974 1.34070 1.36626 1.37490 Alpha virt. eigenvalues -- 1.38620 1.39681 1.40062 1.40806 1.41385 Alpha virt. eigenvalues -- 1.42809 1.43752 1.43850 1.44762 1.45214 Alpha virt. eigenvalues -- 1.46675 1.47612 1.48142 1.49130 1.50237 Alpha virt. eigenvalues -- 1.51350 1.52044 1.52479 1.52530 1.53930 Alpha virt. eigenvalues -- 1.55623 1.56106 1.56431 1.56841 1.57847 Alpha virt. eigenvalues -- 1.58165 1.59113 1.59424 1.59681 1.60675 Alpha virt. eigenvalues -- 1.61732 1.62131 1.62723 1.62919 1.64140 Alpha virt. eigenvalues -- 1.64749 1.65175 1.65693 1.66431 1.68031 Alpha virt. eigenvalues -- 1.68463 1.69461 1.70227 1.71214 1.71933 Alpha virt. eigenvalues -- 1.73587 1.73787 1.74752 1.74990 1.76014 Alpha virt. eigenvalues -- 1.76581 1.77940 1.79579 1.80154 1.80394 Alpha virt. eigenvalues -- 1.81171 1.82130 1.83090 1.84017 1.85166 Alpha virt. eigenvalues -- 1.85348 1.86106 1.87184 1.88227 1.88551 Alpha virt. eigenvalues -- 1.89191 1.90084 1.91256 1.91605 1.92098 Alpha virt. eigenvalues -- 1.94858 1.95896 1.96835 1.97370 1.98350 Alpha virt. eigenvalues -- 2.00066 2.00182 2.02008 2.03609 2.05114 Alpha virt. eigenvalues -- 2.06186 2.06853 2.07118 2.09082 2.10210 Alpha virt. eigenvalues -- 2.10652 2.11724 2.12791 2.12981 2.13476 Alpha virt. eigenvalues -- 2.15309 2.16183 2.16861 2.17354 2.17958 Alpha virt. eigenvalues -- 2.19635 2.20248 2.21542 2.21942 2.23590 Alpha virt. eigenvalues -- 2.24602 2.25543 2.26796 2.27571 2.28876 Alpha virt. eigenvalues -- 2.30042 2.32036 2.32688 2.34340 2.34576 Alpha virt. eigenvalues -- 2.35679 2.36734 2.37277 2.39426 2.40409 Alpha virt. eigenvalues -- 2.41051 2.42817 2.44448 2.45746 2.48822 Alpha virt. eigenvalues -- 2.49388 2.51846 2.51992 2.53129 2.54631 Alpha virt. eigenvalues -- 2.56818 2.57296 2.59048 2.60876 2.62840 Alpha virt. eigenvalues -- 2.65184 2.66482 2.67843 2.69238 2.71456 Alpha virt. eigenvalues -- 2.73139 2.75114 2.77321 2.78843 2.79607 Alpha virt. eigenvalues -- 2.80394 2.81813 2.83318 2.85212 2.89017 Alpha virt. eigenvalues -- 2.91912 2.92794 2.93595 2.94622 2.97014 Alpha virt. eigenvalues -- 2.97862 3.01322 3.02371 3.05904 3.07132 Alpha virt. eigenvalues -- 3.08893 3.11651 3.14267 3.16981 3.18315 Alpha virt. eigenvalues -- 3.20804 3.21915 3.25017 3.25510 3.27714 Alpha virt. eigenvalues -- 3.28539 3.29246 3.30544 3.31415 3.31901 Alpha virt. eigenvalues -- 3.35766 3.37893 3.39066 3.40667 3.42676 Alpha virt. eigenvalues -- 3.43996 3.44512 3.46082 3.48041 3.48277 Alpha virt. eigenvalues -- 3.49487 3.50873 3.51985 3.52890 3.53779 Alpha virt. eigenvalues -- 3.55341 3.55559 3.57556 3.58989 3.60422 Alpha virt. eigenvalues -- 3.62104 3.62881 3.64401 3.66329 3.66368 Alpha virt. eigenvalues -- 3.67812 3.68656 3.69720 3.70841 3.72698 Alpha virt. eigenvalues -- 3.73330 3.73547 3.75299 3.75412 3.76592 Alpha virt. eigenvalues -- 3.78758 3.81502 3.82674 3.82941 3.85679 Alpha virt. eigenvalues -- 3.87094 3.88804 3.89860 3.91818 3.93308 Alpha virt. eigenvalues -- 3.94858 3.97111 3.98332 3.99085 3.99937 Alpha virt. eigenvalues -- 4.00311 4.01140 4.01842 4.02380 4.03584 Alpha virt. eigenvalues -- 4.05514 4.06946 4.08127 4.09149 4.09638 Alpha virt. eigenvalues -- 4.11763 4.12142 4.13644 4.15630 4.17068 Alpha virt. eigenvalues -- 4.18805 4.20524 4.20813 4.22632 4.24732 Alpha virt. eigenvalues -- 4.25897 4.27910 4.29154 4.30707 4.31903 Alpha virt. eigenvalues -- 4.33746 4.36452 4.37821 4.38595 4.39081 Alpha virt. eigenvalues -- 4.40285 4.45144 4.45377 4.47368 4.49056 Alpha virt. eigenvalues -- 4.50882 4.52891 4.54815 4.55855 4.56044 Alpha virt. eigenvalues -- 4.56752 4.57767 4.59270 4.60766 4.61453 Alpha virt. eigenvalues -- 4.63290 4.66712 4.66863 4.67772 4.69338 Alpha virt. eigenvalues -- 4.70095 4.72701 4.73791 4.74202 4.77235 Alpha virt. eigenvalues -- 4.79298 4.79359 4.82570 4.82606 4.85681 Alpha virt. eigenvalues -- 4.86189 4.91011 4.91342 4.94174 4.95100 Alpha virt. eigenvalues -- 4.96197 4.99650 5.00509 5.01105 5.03309 Alpha virt. eigenvalues -- 5.04128 5.06302 5.06815 5.08638 5.10311 Alpha virt. eigenvalues -- 5.12037 5.13317 5.14597 5.16735 5.17155 Alpha virt. eigenvalues -- 5.18583 5.18805 5.22050 5.22709 5.23949 Alpha virt. eigenvalues -- 5.27289 5.27821 5.30398 5.31162 5.33635 Alpha virt. eigenvalues -- 5.35710 5.38740 5.41184 5.42716 5.43988 Alpha virt. eigenvalues -- 5.47731 5.50001 5.52147 5.55434 5.56302 Alpha virt. eigenvalues -- 5.59374 5.61714 5.62594 5.65138 5.68836 Alpha virt. eigenvalues -- 5.72589 5.79062 5.81131 5.83863 5.87487 Alpha virt. eigenvalues -- 5.88379 5.91314 5.91700 5.94806 5.97697 Alpha virt. eigenvalues -- 5.98713 6.00391 6.01418 6.04000 6.07716 Alpha virt. eigenvalues -- 6.14167 6.22140 6.26080 6.27511 6.29057 Alpha virt. eigenvalues -- 6.29566 6.31437 6.34946 6.35813 6.42017 Alpha virt. eigenvalues -- 6.42469 6.48005 6.50382 6.52671 6.54443 Alpha virt. eigenvalues -- 6.55366 6.58782 6.61195 6.63843 6.64407 Alpha virt. eigenvalues -- 6.67646 6.68598 6.71190 6.71989 6.75054 Alpha virt. eigenvalues -- 6.79951 6.81161 6.82966 6.86012 6.86517 Alpha virt. eigenvalues -- 6.89269 6.93165 6.94087 6.95499 6.97586 Alpha virt. eigenvalues -- 7.02048 7.06549 7.09069 7.12413 7.13959 Alpha virt. eigenvalues -- 7.17682 7.19851 7.20272 7.25806 7.29833 Alpha virt. eigenvalues -- 7.34688 7.44408 7.45534 7.54070 7.66821 Alpha virt. eigenvalues -- 7.75180 7.81035 7.92706 8.14917 8.25237 Alpha virt. eigenvalues -- 8.32229 13.24987 14.52101 15.22247 15.36764 Alpha virt. eigenvalues -- 17.22119 17.35890 17.68448 18.16215 18.92305 Beta occ. eigenvalues -- -19.36229 -19.31816 -19.31647 -19.30797 -10.36595 Beta occ. eigenvalues -- -10.35392 -10.29697 -10.29338 -10.28365 -1.26267 Beta occ. eigenvalues -- -1.22358 -1.02621 -0.96099 -0.87664 -0.84671 Beta occ. eigenvalues -- -0.79982 -0.70547 -0.68157 -0.62665 -0.60485 Beta occ. eigenvalues -- -0.59062 -0.57634 -0.54618 -0.53804 -0.51252 Beta occ. eigenvalues -- -0.50081 -0.49349 -0.48303 -0.47908 -0.45175 Beta occ. eigenvalues -- -0.44278 -0.43695 -0.42856 -0.40051 -0.35761 Beta occ. eigenvalues -- -0.35045 Beta virt. eigenvalues -- -0.03593 0.02674 0.03493 0.03886 0.04166 Beta virt. eigenvalues -- 0.05390 0.05559 0.05732 0.06415 0.07379 Beta virt. eigenvalues -- 0.07901 0.08078 0.08806 0.10019 0.10080 Beta virt. eigenvalues -- 0.11345 0.11601 0.11875 0.12303 0.13051 Beta virt. eigenvalues -- 0.13400 0.13956 0.14411 0.14664 0.14937 Beta virt. eigenvalues -- 0.15452 0.15903 0.16002 0.16338 0.16917 Beta virt. eigenvalues -- 0.17264 0.18166 0.18331 0.19096 0.19891 Beta virt. eigenvalues -- 0.20097 0.21206 0.21781 0.22234 0.22840 Beta virt. eigenvalues -- 0.23223 0.23893 0.24069 0.24607 0.24754 Beta virt. eigenvalues -- 0.25499 0.26129 0.26461 0.26749 0.26937 Beta virt. eigenvalues -- 0.27774 0.28506 0.29284 0.29843 0.30092 Beta virt. eigenvalues -- 0.30455 0.30902 0.31255 0.31935 0.32109 Beta virt. eigenvalues -- 0.32846 0.33126 0.33685 0.34651 0.34928 Beta virt. eigenvalues -- 0.35395 0.35629 0.36137 0.37260 0.37884 Beta virt. eigenvalues -- 0.38201 0.38388 0.38856 0.39063 0.39700 Beta virt. eigenvalues -- 0.39967 0.40590 0.41118 0.41245 0.41967 Beta virt. eigenvalues -- 0.42626 0.42915 0.43302 0.43816 0.44112 Beta virt. eigenvalues -- 0.44593 0.45071 0.45474 0.45657 0.45843 Beta virt. eigenvalues -- 0.46925 0.47240 0.47571 0.48389 0.49207 Beta virt. eigenvalues -- 0.49568 0.50473 0.50657 0.51165 0.52126 Beta virt. eigenvalues -- 0.52364 0.52694 0.54143 0.54971 0.55140 Beta virt. eigenvalues -- 0.55440 0.56101 0.56381 0.56940 0.58108 Beta virt. eigenvalues -- 0.59194 0.59642 0.60021 0.60364 0.60667 Beta virt. eigenvalues -- 0.61134 0.61561 0.62308 0.63538 0.65041 Beta virt. eigenvalues -- 0.65406 0.66065 0.66343 0.67490 0.67782 Beta virt. eigenvalues -- 0.69797 0.70696 0.71319 0.71822 0.72649 Beta virt. eigenvalues -- 0.73383 0.73661 0.74208 0.74763 0.75366 Beta virt. eigenvalues -- 0.75902 0.76181 0.76857 0.77981 0.78994 Beta virt. eigenvalues -- 0.79219 0.80204 0.80616 0.81072 0.81943 Beta virt. eigenvalues -- 0.82278 0.83686 0.83947 0.84700 0.85266 Beta virt. eigenvalues -- 0.85912 0.86259 0.86923 0.87203 0.88049 Beta virt. eigenvalues -- 0.88469 0.89299 0.90083 0.90468 0.91329 Beta virt. eigenvalues -- 0.92025 0.92977 0.93101 0.93808 0.94412 Beta virt. eigenvalues -- 0.95473 0.95793 0.96194 0.96357 0.96747 Beta virt. eigenvalues -- 0.97937 0.98256 0.98805 0.99598 1.00098 Beta virt. eigenvalues -- 1.00573 1.02047 1.02564 1.02772 1.03562 Beta virt. eigenvalues -- 1.03729 1.04486 1.05047 1.05713 1.06088 Beta virt. eigenvalues -- 1.06923 1.07614 1.07864 1.08805 1.09489 Beta virt. eigenvalues -- 1.10859 1.10936 1.11617 1.12363 1.13084 Beta virt. eigenvalues -- 1.13595 1.15257 1.16325 1.16390 1.16882 Beta virt. eigenvalues -- 1.17211 1.18044 1.19112 1.20389 1.20599 Beta virt. eigenvalues -- 1.21512 1.22498 1.23583 1.24527 1.24879 Beta virt. eigenvalues -- 1.25275 1.26334 1.26795 1.27770 1.29041 Beta virt. eigenvalues -- 1.29393 1.30523 1.31429 1.32460 1.32649 Beta virt. eigenvalues -- 1.32888 1.33487 1.34087 1.34103 1.36677 Beta virt. eigenvalues -- 1.37517 1.38678 1.39844 1.40115 1.40836 Beta virt. eigenvalues -- 1.41440 1.42922 1.43782 1.43991 1.44830 Beta virt. eigenvalues -- 1.45451 1.46728 1.47650 1.48166 1.49253 Beta virt. eigenvalues -- 1.50292 1.51381 1.52104 1.52519 1.52590 Beta virt. eigenvalues -- 1.54010 1.55705 1.56160 1.56503 1.56908 Beta virt. eigenvalues -- 1.57900 1.58233 1.59268 1.59471 1.59699 Beta virt. eigenvalues -- 1.60705 1.61784 1.62244 1.62784 1.62942 Beta virt. eigenvalues -- 1.64250 1.64781 1.65231 1.65735 1.66486 Beta virt. eigenvalues -- 1.68232 1.68490 1.69501 1.70245 1.71305 Beta virt. eigenvalues -- 1.72005 1.73735 1.73986 1.74818 1.75041 Beta virt. eigenvalues -- 1.76143 1.76622 1.78010 1.79639 1.80219 Beta virt. eigenvalues -- 1.80446 1.81322 1.82277 1.83245 1.84108 Beta virt. eigenvalues -- 1.85260 1.85420 1.86308 1.87280 1.88335 Beta virt. eigenvalues -- 1.88673 1.89319 1.90149 1.91391 1.91670 Beta virt. eigenvalues -- 1.92140 1.95049 1.96005 1.96969 1.97440 Beta virt. eigenvalues -- 1.98500 2.00195 2.00384 2.02135 2.03725 Beta virt. eigenvalues -- 2.05206 2.06445 2.07129 2.07416 2.09177 Beta virt. eigenvalues -- 2.10315 2.10805 2.11791 2.12994 2.13167 Beta virt. eigenvalues -- 2.13790 2.15491 2.16407 2.17312 2.17492 Beta virt. eigenvalues -- 2.18438 2.19871 2.20549 2.21736 2.22148 Beta virt. eigenvalues -- 2.23864 2.25325 2.26267 2.27044 2.27889 Beta virt. eigenvalues -- 2.29158 2.30268 2.32535 2.32963 2.34645 Beta virt. eigenvalues -- 2.34776 2.36257 2.37460 2.37571 2.39557 Beta virt. eigenvalues -- 2.40575 2.41345 2.43231 2.44759 2.45885 Beta virt. eigenvalues -- 2.48985 2.49681 2.52018 2.52237 2.53273 Beta virt. eigenvalues -- 2.54917 2.57175 2.57640 2.59491 2.61130 Beta virt. eigenvalues -- 2.63169 2.65694 2.66678 2.68183 2.69332 Beta virt. eigenvalues -- 2.71690 2.73313 2.75431 2.77538 2.79061 Beta virt. eigenvalues -- 2.79750 2.80505 2.81937 2.83720 2.85456 Beta virt. eigenvalues -- 2.89129 2.92212 2.92958 2.93910 2.94747 Beta virt. eigenvalues -- 2.97163 2.98344 3.01824 3.02555 3.06024 Beta virt. eigenvalues -- 3.07353 3.09285 3.11749 3.14472 3.17054 Beta virt. eigenvalues -- 3.18533 3.20916 3.22325 3.25087 3.25624 Beta virt. eigenvalues -- 3.27798 3.28888 3.29833 3.30594 3.31527 Beta virt. eigenvalues -- 3.31959 3.36064 3.38254 3.39355 3.40807 Beta virt. eigenvalues -- 3.42825 3.44086 3.44622 3.46159 3.48101 Beta virt. eigenvalues -- 3.48325 3.49628 3.50918 3.52076 3.52955 Beta virt. eigenvalues -- 3.53820 3.55374 3.55603 3.57639 3.59064 Beta virt. eigenvalues -- 3.60623 3.62318 3.62942 3.64480 3.66390 Beta virt. eigenvalues -- 3.66464 3.67859 3.68730 3.69766 3.70887 Beta virt. eigenvalues -- 3.72739 3.73373 3.73653 3.75333 3.75538 Beta virt. eigenvalues -- 3.76642 3.78817 3.81511 3.82694 3.82999 Beta virt. eigenvalues -- 3.85718 3.87136 3.88853 3.89917 3.91872 Beta virt. eigenvalues -- 3.93433 3.94924 3.97173 3.98452 3.99151 Beta virt. eigenvalues -- 4.00012 4.00349 4.01199 4.01902 4.02493 Beta virt. eigenvalues -- 4.03624 4.05561 4.07077 4.08138 4.09208 Beta virt. eigenvalues -- 4.09708 4.11800 4.12199 4.13730 4.15744 Beta virt. eigenvalues -- 4.17137 4.18848 4.20646 4.20877 4.22695 Beta virt. eigenvalues -- 4.24781 4.25944 4.28016 4.29247 4.30856 Beta virt. eigenvalues -- 4.32031 4.33902 4.37213 4.38125 4.38677 Beta virt. eigenvalues -- 4.39150 4.40397 4.45229 4.45524 4.47452 Beta virt. eigenvalues -- 4.49209 4.50899 4.53181 4.54919 4.56417 Beta virt. eigenvalues -- 4.56729 4.57093 4.58005 4.60014 4.60927 Beta virt. eigenvalues -- 4.62074 4.63546 4.66857 4.67057 4.67884 Beta virt. eigenvalues -- 4.69543 4.70870 4.73068 4.74063 4.74368 Beta virt. eigenvalues -- 4.77268 4.79339 4.79546 4.82649 4.82990 Beta virt. eigenvalues -- 4.85835 4.86742 4.91172 4.91517 4.94418 Beta virt. eigenvalues -- 4.95217 4.96296 4.99730 5.00764 5.01124 Beta virt. eigenvalues -- 5.03355 5.04178 5.06344 5.06872 5.08678 Beta virt. eigenvalues -- 5.10335 5.12165 5.13347 5.14688 5.16770 Beta virt. eigenvalues -- 5.17206 5.18645 5.18901 5.22093 5.22805 Beta virt. eigenvalues -- 5.23998 5.27400 5.27842 5.30476 5.31302 Beta virt. eigenvalues -- 5.33664 5.35774 5.38774 5.41225 5.42752 Beta virt. eigenvalues -- 5.44018 5.47760 5.50069 5.52193 5.55490 Beta virt. eigenvalues -- 5.56363 5.59449 5.61823 5.62671 5.65317 Beta virt. eigenvalues -- 5.68877 5.73253 5.79138 5.81282 5.83901 Beta virt. eigenvalues -- 5.87798 5.88460 5.91702 5.91821 5.95059 Beta virt. eigenvalues -- 5.98035 5.98987 6.01086 6.02221 6.05686 Beta virt. eigenvalues -- 6.08153 6.14219 6.23062 6.26216 6.29392 Beta virt. eigenvalues -- 6.30607 6.31869 6.33458 6.35978 6.36766 Beta virt. eigenvalues -- 6.42060 6.43496 6.48871 6.51016 6.52857 Beta virt. eigenvalues -- 6.55031 6.56865 6.59973 6.61844 6.63972 Beta virt. eigenvalues -- 6.66256 6.68031 6.70321 6.71867 6.73338 Beta virt. eigenvalues -- 6.75513 6.80583 6.83166 6.86195 6.86498 Beta virt. eigenvalues -- 6.90650 6.91019 6.93343 6.94643 6.97622 Beta virt. eigenvalues -- 6.99117 7.03877 7.06921 7.09245 7.15468 Beta virt. eigenvalues -- 7.16491 7.18133 7.20050 7.21297 7.28694 Beta virt. eigenvalues -- 7.29861 7.36326 7.45543 7.47534 7.54082 Beta virt. eigenvalues -- 7.66826 7.76257 7.81061 7.94056 8.14919 Beta virt. eigenvalues -- 8.26254 8.32233 13.27845 14.52131 15.23031 Beta virt. eigenvalues -- 15.37272 17.22123 17.35885 17.68468 18.16227 Beta virt. eigenvalues -- 18.92345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.356341 0.328090 -0.021674 -0.022754 0.029111 -0.005736 2 C 0.328090 5.971832 0.422470 0.432919 -0.095303 -0.076782 3 H -0.021674 0.422470 0.401226 0.024422 -0.038522 -0.009122 4 H -0.022754 0.432919 0.024422 0.397442 -0.036309 -0.030369 5 C 0.029111 -0.095303 -0.038522 -0.036309 5.797967 0.288740 6 H -0.005736 -0.076782 -0.009122 -0.030369 0.288740 0.571544 7 C -0.002527 0.083555 -0.015381 -0.001417 -0.146248 -0.017247 8 H 0.002951 0.014409 -0.001144 -0.001508 -0.146940 -0.007766 9 H 0.011845 -0.055953 -0.035494 -0.005252 -0.057446 0.010911 10 C -0.017324 -0.050385 0.012215 -0.003101 0.142479 0.034731 11 H 0.009686 -0.010384 -0.000592 -0.000222 0.045231 -0.037007 12 C -0.000540 0.011993 0.002566 0.000252 -0.021068 0.006618 13 H -0.000015 0.000165 -0.000037 -0.000054 0.004014 0.001684 14 H -0.000061 0.000237 0.000459 0.000089 0.005856 -0.000792 15 H -0.000194 0.000075 0.000242 0.000010 -0.001080 0.000038 16 O -0.002802 0.032368 0.011292 0.030807 -0.198136 -0.101781 17 O -0.001658 -0.010653 -0.000447 0.000593 -0.131135 0.037492 18 H 0.000378 0.000800 -0.000644 -0.000925 0.006803 0.019211 19 O 0.008078 -0.003814 -0.002671 -0.002184 -0.017433 0.001242 20 O -0.012996 0.012736 0.003746 0.002021 0.004592 0.000771 7 8 9 10 11 12 1 H -0.002527 0.002951 0.011845 -0.017324 0.009686 -0.000540 2 C 0.083555 0.014409 -0.055953 -0.050385 -0.010384 0.011993 3 H -0.015381 -0.001144 -0.035494 0.012215 -0.000592 0.002566 4 H -0.001417 -0.001508 -0.005252 -0.003101 -0.000222 0.000252 5 C -0.146248 -0.146940 -0.057446 0.142479 0.045231 -0.021068 6 H -0.017247 -0.007766 0.010911 0.034731 -0.037007 0.006618 7 C 5.978312 0.412765 0.251091 -0.218439 -0.086291 0.100122 8 H 0.412765 0.574059 -0.040734 -0.056797 -0.000188 -0.001135 9 H 0.251091 -0.040734 0.751095 -0.042550 0.034641 -0.094607 10 C -0.218439 -0.056797 -0.042550 5.923742 0.290662 -0.203038 11 H -0.086291 -0.000188 0.034641 0.290662 0.581999 -0.167012 12 C 0.100122 -0.001135 -0.094607 -0.203038 -0.167012 6.217908 13 H -0.001095 -0.009363 -0.001723 -0.024710 -0.008087 0.415582 14 H -0.019406 0.002184 -0.028191 -0.019822 -0.004484 0.399924 15 H 0.001414 0.001823 -0.002356 -0.011286 -0.013850 0.426172 16 O 0.073442 0.041005 0.028755 -0.013577 0.006012 -0.005190 17 O 0.091331 -0.072322 -0.015732 -0.002768 -0.008252 0.006519 18 H -0.015028 0.011086 0.000468 0.002282 -0.000229 -0.000574 19 O 0.029245 -0.001471 -0.017230 -0.185935 0.018382 0.053591 20 O -0.022682 0.009190 0.000584 -0.079684 -0.008701 0.011048 13 14 15 16 17 18 1 H -0.000015 -0.000061 -0.000194 -0.002802 -0.001658 0.000378 2 C 0.000165 0.000237 0.000075 0.032368 -0.010653 0.000800 3 H -0.000037 0.000459 0.000242 0.011292 -0.000447 -0.000644 4 H -0.000054 0.000089 0.000010 0.030807 0.000593 -0.000925 5 C 0.004014 0.005856 -0.001080 -0.198136 -0.131135 0.006803 6 H 0.001684 -0.000792 0.000038 -0.101781 0.037492 0.019211 7 C -0.001095 -0.019406 0.001414 0.073442 0.091331 -0.015028 8 H -0.009363 0.002184 0.001823 0.041005 -0.072322 0.011086 9 H -0.001723 -0.028191 -0.002356 0.028755 -0.015732 0.000468 10 C -0.024710 -0.019822 -0.011286 -0.013577 -0.002768 0.002282 11 H -0.008087 -0.004484 -0.013850 0.006012 -0.008252 -0.000229 12 C 0.415582 0.399924 0.426172 -0.005190 0.006519 -0.000574 13 H 0.348885 -0.006604 0.006050 -0.000634 -0.000544 -0.000215 14 H -0.006604 0.394090 -0.008216 -0.000419 0.000399 -0.000060 15 H 0.006050 -0.008216 0.357231 -0.000338 0.000491 -0.000004 16 O -0.000634 -0.000419 -0.000338 8.733044 -0.117800 -0.000090 17 O -0.000544 0.000399 0.000491 -0.117800 8.387736 0.147720 18 H -0.000215 -0.000060 -0.000004 -0.000090 0.147720 0.665749 19 O -0.001045 0.012555 -0.021853 0.002339 -0.000404 0.000134 20 O 0.000205 0.014536 0.004419 0.000098 -0.000275 0.000007 19 20 1 H 0.008078 -0.012996 2 C -0.003814 0.012736 3 H -0.002671 0.003746 4 H -0.002184 0.002021 5 C -0.017433 0.004592 6 H 0.001242 0.000771 7 C 0.029245 -0.022682 8 H -0.001471 0.009190 9 H -0.017230 0.000584 10 C -0.185935 -0.079684 11 H 0.018382 -0.008701 12 C 0.053591 0.011048 13 H -0.001045 0.000205 14 H 0.012555 0.014536 15 H -0.021853 0.004419 16 O 0.002339 0.000098 17 O -0.000404 -0.000275 18 H 0.000134 0.000007 19 O 8.625631 -0.246138 20 O -0.246138 8.686031 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003633 -0.005896 -0.001208 -0.003390 0.003587 -0.000476 2 C -0.005896 0.014971 -0.001512 0.002019 -0.004076 0.000913 3 H -0.001208 -0.001512 -0.003006 0.001824 0.000436 -0.000325 4 H -0.003390 0.002019 0.001824 0.000982 -0.002160 0.000806 5 C 0.003587 -0.004076 0.000436 -0.002160 0.007002 0.000045 6 H -0.000476 0.000913 -0.000325 0.000806 0.000045 -0.002633 7 C 0.000836 0.002311 -0.000324 -0.001564 0.001128 -0.001283 8 H -0.001950 0.000892 0.000866 0.000943 -0.011470 -0.001396 9 H 0.001264 0.000222 -0.000752 -0.000929 0.005965 -0.000022 10 C -0.000218 -0.001053 0.000567 0.001106 -0.005334 0.002701 11 H 0.000079 -0.000381 0.000031 0.000056 0.000271 0.000975 12 C -0.000484 0.000154 0.000034 0.000253 0.001443 0.000407 13 H 0.000004 0.000147 -0.000009 0.000029 -0.000339 -0.000160 14 H -0.000092 -0.000152 0.000040 0.000028 0.000512 0.000132 15 H -0.000061 -0.000015 0.000011 0.000020 0.000072 0.000008 16 O 0.000048 -0.000053 -0.000029 0.000022 -0.000464 0.000547 17 O 0.000114 -0.000118 0.000000 -0.000190 0.000192 0.000513 18 H -0.000007 0.000021 0.000005 0.000023 0.000015 -0.000220 19 O 0.005151 -0.003828 -0.001602 -0.001687 0.001955 -0.000890 20 O -0.006071 0.004964 0.002268 0.001681 -0.000739 -0.000656 7 8 9 10 11 12 1 H 0.000836 -0.001950 0.001264 -0.000218 0.000079 -0.000484 2 C 0.002311 0.000892 0.000222 -0.001053 -0.000381 0.000154 3 H -0.000324 0.000866 -0.000752 0.000567 0.000031 0.000034 4 H -0.001564 0.000943 -0.000929 0.001106 0.000056 0.000253 5 C 0.001128 -0.011470 0.005965 -0.005334 0.000271 0.001443 6 H -0.001283 -0.001396 -0.000022 0.002701 0.000975 0.000407 7 C 0.042990 -0.033639 0.007895 0.005308 0.003057 -0.002923 8 H -0.033639 0.063429 -0.025584 0.005891 0.000418 0.003581 9 H 0.007895 -0.025584 0.011396 -0.004111 0.000115 0.001014 10 C 0.005308 0.005891 -0.004111 -0.042210 -0.004133 0.006805 11 H 0.003057 0.000418 0.000115 -0.004133 -0.003042 -0.000849 12 C -0.002923 0.003581 0.001014 0.006805 -0.000849 0.007288 13 H 0.002302 -0.005440 0.001735 0.000779 0.001496 -0.001217 14 H -0.002253 0.003519 -0.001794 0.004671 -0.000994 -0.001570 15 H -0.000970 0.001109 -0.000520 -0.002063 -0.000244 0.002281 16 O 0.000531 0.000691 0.000177 -0.000847 -0.000212 -0.000103 17 O 0.001217 -0.001079 0.000624 -0.000643 -0.000159 -0.000160 18 H -0.000081 -0.000001 -0.000064 0.000112 0.000026 0.000020 19 O -0.001503 -0.007736 0.008480 0.001954 0.004612 -0.007560 20 O -0.006643 0.004510 -0.007343 0.019368 0.002220 -0.004334 13 14 15 16 17 18 1 H 0.000004 -0.000092 -0.000061 0.000048 0.000114 -0.000007 2 C 0.000147 -0.000152 -0.000015 -0.000053 -0.000118 0.000021 3 H -0.000009 0.000040 0.000011 -0.000029 0.000000 0.000005 4 H 0.000029 0.000028 0.000020 0.000022 -0.000190 0.000023 5 C -0.000339 0.000512 0.000072 -0.000464 0.000192 0.000015 6 H -0.000160 0.000132 0.000008 0.000547 0.000513 -0.000220 7 C 0.002302 -0.002253 -0.000970 0.000531 0.001217 -0.000081 8 H -0.005440 0.003519 0.001109 0.000691 -0.001079 -0.000001 9 H 0.001735 -0.001794 -0.000520 0.000177 0.000624 -0.000064 10 C 0.000779 0.004671 -0.002063 -0.000847 -0.000643 0.000112 11 H 0.001496 -0.000994 -0.000244 -0.000212 -0.000159 0.000026 12 C -0.001217 -0.001570 0.002281 -0.000103 -0.000160 0.000020 13 H 0.004734 -0.001999 -0.003149 0.000052 0.000094 -0.000012 14 H -0.001999 0.000448 0.001783 -0.000036 -0.000082 0.000007 15 H -0.003149 0.001783 0.002092 -0.000004 -0.000013 0.000002 16 O 0.000052 -0.000036 -0.000004 0.000134 -0.000202 0.000175 17 O 0.000094 -0.000082 -0.000013 -0.000202 -0.000155 0.000058 18 H -0.000012 0.000007 0.000002 0.000175 0.000058 -0.000093 19 O -0.001652 0.000283 0.001631 0.000116 0.000177 -0.000017 20 O 0.002217 -0.005826 -0.001784 0.000076 -0.000050 0.000000 19 20 1 H 0.005151 -0.006071 2 C -0.003828 0.004964 3 H -0.001602 0.002268 4 H -0.001687 0.001681 5 C 0.001955 -0.000739 6 H -0.000890 -0.000656 7 C -0.001503 -0.006643 8 H -0.007736 0.004510 9 H 0.008480 -0.007343 10 C 0.001954 0.019368 11 H 0.004612 0.002220 12 C -0.007560 -0.004334 13 H -0.001652 0.002217 14 H 0.000283 -0.005826 15 H 0.001631 -0.001784 16 O 0.000116 0.000076 17 O 0.000177 -0.000050 18 H -0.000017 0.000000 19 O 0.450168 -0.162718 20 O -0.162718 0.870000 Mulliken charges and spin densities: 1 2 1 H 0.341797 -0.005136 2 C -1.008374 0.009528 3 H 0.247090 -0.002688 4 H 0.215540 -0.000127 5 C 0.564828 -0.001961 6 H 0.313620 -0.001015 7 C -0.475519 0.016391 8 H 0.269892 -0.002447 9 H 0.307879 -0.002231 10 C 0.523303 -0.011351 11 H 0.358685 0.003342 12 C -1.159131 0.004078 13 H 0.277542 -0.000389 14 H 0.257726 -0.003376 15 H 0.261210 0.000186 16 O -0.518396 0.000619 17 O -0.310293 0.000138 18 H 0.163130 -0.000030 19 O -0.251020 0.285332 20 O -0.379510 0.711138 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.203947 0.001576 5 C 0.878448 -0.002976 7 C 0.102253 0.011713 10 C 0.881988 -0.008009 12 C -0.362653 0.000499 16 O -0.518396 0.000619 17 O -0.147163 0.000108 19 O -0.251020 0.285332 20 O -0.379510 0.711138 Electronic spatial extent (au): = 1531.0513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2269 Y= -1.6523 Z= 1.8402 Tot= 2.7608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1602 YY= -54.6894 ZZ= -54.2044 XY= 4.9562 XZ= 3.5570 YZ= -0.8227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4756 YY= -0.0047 ZZ= 0.4803 XY= 4.9562 XZ= 3.5570 YZ= -0.8227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.6182 YYY= 0.2773 ZZZ= 0.2812 XYY= 4.2265 XXY= -19.2731 XXZ= 18.3264 XZZ= 1.9571 YZZ= -0.1269 YYZ= 1.3535 XYZ= -3.0649 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.1337 YYYY= -521.5634 ZZZZ= -129.0496 XXXY= -42.4699 XXXZ= 48.5347 YYYX= -13.2243 YYYZ= -1.7819 ZZZX= 2.3558 ZZZY= -4.9346 XXYY= -294.1920 XXZZ= -225.0097 YYZZ= -110.0739 XXYZ= -11.4190 YYXZ= 2.4982 ZZXY= -5.9179 N-N= 4.922438024645D+02 E-N=-2.151379646806D+03 KE= 4.946864272874D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.10239 -0.03654 -0.03415 2 C(13) -0.00034 -0.38633 -0.13785 -0.12886 3 H(1) 0.00013 0.57505 0.20519 0.19181 4 H(1) -0.00007 -0.29574 -0.10553 -0.09865 5 C(13) -0.00040 -0.45276 -0.16156 -0.15103 6 H(1) 0.00006 0.26837 0.09576 0.08952 7 C(13) 0.00335 3.76724 1.34425 1.25662 8 H(1) -0.00037 -1.65231 -0.58959 -0.55115 9 H(1) -0.00018 -0.78425 -0.27984 -0.26160 10 C(13) -0.00969 -10.88961 -3.88568 -3.63238 11 H(1) -0.00036 -1.59301 -0.56843 -0.53137 12 C(13) 0.00328 3.69120 1.31711 1.23125 13 H(1) -0.00045 -2.03049 -0.72453 -0.67730 14 H(1) -0.00003 -0.11317 -0.04038 -0.03775 15 H(1) -0.00025 -1.13893 -0.40640 -0.37991 16 O(17) 0.00020 -0.11932 -0.04257 -0.03980 17 O(17) -0.00002 0.01052 0.00375 0.00351 18 H(1) -0.00001 -0.02434 -0.00869 -0.00812 19 O(17) 0.04070 -24.66938 -8.80265 -8.22882 20 O(17) 0.03883 -23.53890 -8.39927 -7.85173 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006440 -0.001459 -0.004981 2 Atom 0.005511 -0.002878 -0.002633 3 Atom 0.005198 -0.002358 -0.002840 4 Atom 0.002658 -0.001121 -0.001537 5 Atom 0.006343 -0.003071 -0.003271 6 Atom 0.003957 -0.002412 -0.001545 7 Atom 0.008561 -0.009483 0.000921 8 Atom 0.001164 0.001783 -0.002947 9 Atom 0.005827 -0.003234 -0.002593 10 Atom -0.001188 0.008371 -0.007183 11 Atom -0.001727 0.004545 -0.002818 12 Atom -0.008278 0.013366 -0.005088 13 Atom -0.002716 0.005822 -0.003105 14 Atom -0.007636 0.011267 -0.003632 15 Atom -0.003428 0.008314 -0.004886 16 Atom 0.003424 -0.001731 -0.001693 17 Atom 0.001439 -0.000672 -0.000767 18 Atom 0.001005 -0.000416 -0.000588 19 Atom 0.972346 -0.168420 -0.803926 20 Atom 1.833009 -0.392782 -1.440228 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008732 0.004250 0.001715 2 Atom 0.003614 0.000524 -0.000420 3 Atom 0.003070 -0.001690 -0.000857 4 Atom 0.001738 0.000788 0.000226 5 Atom -0.001747 0.000735 -0.000231 6 Atom -0.001442 0.002627 -0.000518 7 Atom -0.006657 -0.015452 -0.000151 8 Atom -0.004527 -0.001051 0.000504 9 Atom -0.008375 -0.006015 0.003104 10 Atom -0.009816 0.001100 -0.001774 11 Atom -0.007676 0.005749 -0.009048 12 Atom 0.006686 0.007789 0.009595 13 Atom -0.001810 0.000450 0.000045 14 Atom 0.000195 0.000666 0.005342 15 Atom 0.004861 -0.001020 -0.002590 16 Atom -0.000213 0.000779 0.000297 17 Atom -0.001033 0.000093 -0.000030 18 Atom -0.000568 0.000169 -0.000067 19 Atom 1.005959 -0.296850 -0.155609 20 Atom 1.931556 -0.544674 -0.295961 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0076 -4.040 -1.441 -1.347 -0.5641 0.6707 0.4816 1 H(1) Bbb -0.0056 -2.998 -1.070 -1.000 0.0877 -0.5313 0.8426 Bcc 0.0132 7.038 2.511 2.348 0.8210 0.5176 0.2409 Baa -0.0044 -0.592 -0.211 -0.197 -0.3399 0.8878 0.3103 2 C(13) Bbb -0.0025 -0.330 -0.118 -0.110 0.0751 -0.3033 0.9499 Bcc 0.0069 0.921 0.329 0.307 0.9375 0.3462 0.0364 Baa -0.0036 -1.918 -0.685 -0.640 -0.1916 0.8338 0.5177 3 H(1) Bbb -0.0031 -1.635 -0.583 -0.545 0.3341 -0.4406 0.8332 Bcc 0.0067 3.553 1.268 1.185 0.9229 0.3326 -0.1942 Baa -0.0018 -0.978 -0.349 -0.326 -0.3908 0.8233 0.4117 4 H(1) Bbb -0.0016 -0.873 -0.311 -0.291 0.0141 -0.4418 0.8970 Bcc 0.0035 1.851 0.660 0.617 0.9204 0.3564 0.1610 Baa -0.0035 -0.464 -0.166 -0.155 0.0963 0.7934 0.6011 5 C(13) Bbb -0.0033 -0.437 -0.156 -0.146 -0.1670 -0.5824 0.7955 Bcc 0.0067 0.901 0.322 0.301 0.9812 -0.1770 0.0764 Baa -0.0027 -1.460 -0.521 -0.487 0.3024 0.9145 -0.2688 6 H(1) Bbb -0.0026 -1.375 -0.491 -0.459 -0.2803 0.3548 0.8919 Bcc 0.0053 2.835 1.012 0.946 0.9110 -0.1944 0.3636 Baa -0.0150 -2.006 -0.716 -0.669 0.5330 0.6634 0.5252 7 C(13) Bbb -0.0066 -0.883 -0.315 -0.294 -0.3044 0.7295 -0.6125 Bcc 0.0215 2.889 1.031 0.964 0.7895 -0.1666 -0.5908 Baa -0.0035 -1.863 -0.665 -0.621 0.5682 0.4200 0.7076 8 H(1) Bbb -0.0026 -1.414 -0.504 -0.472 -0.4609 -0.5499 0.6965 Bcc 0.0061 3.277 1.169 1.093 -0.6817 0.7219 0.1189 Baa -0.0083 -4.416 -1.576 -1.473 0.5453 0.8289 0.1245 9 H(1) Bbb -0.0054 -2.857 -1.020 -0.953 0.2607 -0.3089 0.9147 Bcc 0.0136 7.274 2.595 2.426 0.7967 -0.4663 -0.3846 Baa -0.0074 -0.991 -0.354 -0.330 0.0664 0.1524 0.9861 10 C(13) Bbb -0.0073 -0.983 -0.351 -0.328 0.8468 0.5141 -0.1365 Bcc 0.0147 1.974 0.704 0.658 -0.5278 0.8441 -0.0949 Baa -0.0090 -4.800 -1.713 -1.601 -0.1832 0.4723 0.8622 11 H(1) Bbb -0.0069 -3.659 -1.306 -1.220 0.8587 0.5039 -0.0935 Bcc 0.0159 8.458 3.018 2.821 -0.4786 0.7232 -0.4979 Baa -0.0147 -1.969 -0.703 -0.657 0.7526 0.0453 -0.6569 12 C(13) Bbb -0.0058 -0.778 -0.278 -0.259 0.5802 -0.5174 0.6290 Bcc 0.0205 2.747 0.980 0.916 0.3114 0.8545 0.4157 Baa -0.0035 -1.891 -0.675 -0.631 -0.6853 -0.1359 0.7155 13 H(1) Bbb -0.0026 -1.411 -0.504 -0.471 0.7004 0.1460 0.6986 Bcc 0.0062 3.303 1.178 1.102 -0.1994 0.9799 -0.0049 Baa -0.0078 -4.150 -1.481 -1.384 0.9730 0.0530 -0.2247 14 H(1) Bbb -0.0052 -2.782 -0.993 -0.928 0.2301 -0.3026 0.9249 Bcc 0.0130 6.932 2.474 2.312 0.0189 0.9517 0.3066 Baa -0.0054 -2.889 -1.031 -0.964 0.3614 0.0477 0.9312 15 H(1) Bbb -0.0052 -2.749 -0.981 -0.917 0.8703 -0.3755 -0.3186 Bcc 0.0106 5.638 2.012 1.881 0.3345 0.9256 -0.1772 Baa -0.0021 0.152 0.054 0.051 -0.1293 -0.6663 0.7344 16 O(17) Bbb -0.0014 0.105 0.037 0.035 -0.0734 0.7450 0.6630 Bcc 0.0035 -0.257 -0.092 -0.086 0.9889 -0.0318 0.1452 Baa -0.0011 0.079 0.028 0.026 0.3782 0.9255 -0.0218 17 O(17) Bbb -0.0008 0.056 0.020 0.019 -0.0259 0.0341 0.9991 Bcc 0.0019 -0.135 -0.048 -0.045 0.9253 -0.3773 0.0369 Baa -0.0006 -0.331 -0.118 -0.110 0.2402 0.8345 0.4960 18 H(1) Bbb -0.0006 -0.321 -0.115 -0.107 -0.2469 -0.4416 0.8626 Bcc 0.0012 0.652 0.233 0.217 0.9388 -0.3296 0.1000 Baa -0.8527 61.701 22.016 20.581 0.1926 -0.0605 0.9794 19 O(17) Bbb -0.7522 54.430 19.422 18.156 -0.4792 0.8652 0.1477 Bcc 1.6049 -116.131 -41.438 -38.737 0.8563 0.4978 -0.1377 Baa -1.5358 111.129 39.654 37.069 0.3604 -0.3896 0.8475 20 O(17) Bbb -1.4993 108.491 38.712 36.189 -0.3663 0.7765 0.5127 Bcc 3.0351 -219.621 -78.366 -73.258 0.8579 0.4952 -0.1372 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002944744 -0.001539332 -0.001490658 2 6 -0.000334504 -0.001296391 0.000187968 3 1 -0.000003683 -0.001527779 0.003500527 4 1 -0.002946677 -0.002454907 -0.001504981 5 6 0.004237765 -0.000709077 -0.002723466 6 1 -0.000807947 0.000723212 -0.003256524 7 6 -0.000630071 0.000342582 0.001035002 8 1 -0.001530581 0.003259963 0.000661044 9 1 0.000520418 -0.000850181 0.003314729 10 6 -0.002543750 0.005052071 -0.000905667 11 1 -0.000318712 0.000287319 -0.003455782 12 6 0.000989216 0.000525900 0.000405130 13 1 -0.001273531 0.003815888 -0.000083743 14 1 0.001330534 -0.000190099 0.003419643 15 1 0.003545391 0.000557673 -0.001962976 16 8 -0.003207281 -0.014033683 0.006681879 17 8 0.005386569 0.018050141 0.001553231 18 1 -0.010566353 -0.001654073 -0.005215159 19 8 -0.002739470 -0.000129689 -0.017832737 20 8 0.007947924 -0.008229539 0.017672541 ------------------------------------------------------------------- Cartesian Forces: Max 0.018050141 RMS 0.005359583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020989760 RMS 0.003904820 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 --- 0.00259 0.00402 0.00408 0.00455 0.00477 Eigenvalues --- 0.00564 0.01169 0.03253 0.03775 0.03888 Eigenvalues --- 0.04587 0.04802 0.04900 0.05632 0.05634 Eigenvalues --- 0.05690 0.05773 0.07861 0.07871 0.08755 Eigenvalues --- 0.12528 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16832 0.17368 Eigenvalues --- 0.19376 0.19948 0.22004 0.25000 0.25000 Eigenvalues --- 0.28671 0.29654 0.29698 0.30029 0.33639 Eigenvalues --- 0.33975 0.34059 0.34091 0.34181 0.34181 Eigenvalues --- 0.34193 0.34241 0.34251 0.34358 0.34455 Eigenvalues --- 0.36734 0.39653 0.52572 0.61316 RFO step: Lambda=-3.70883132D-03 EMin= 2.59383620D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03828115 RMS(Int)= 0.00069113 Iteration 2 RMS(Cart)= 0.00070099 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06568 -0.00361 0.00000 -0.01037 -0.01037 2.05531 R2 2.07026 -0.00375 0.00000 -0.01086 -0.01086 2.05939 R3 2.06908 -0.00409 0.00000 -0.01182 -0.01182 2.05727 R4 2.88570 -0.00676 0.00000 -0.02249 -0.02249 2.86321 R5 2.07944 -0.00339 0.00000 -0.00996 -0.00996 2.06948 R6 2.90696 -0.00722 0.00000 -0.02488 -0.02488 2.88208 R7 2.72028 -0.00916 0.00000 -0.02289 -0.02289 2.69739 R8 2.07025 -0.00365 0.00000 -0.01057 -0.01057 2.05969 R9 2.07230 -0.00343 0.00000 -0.00996 -0.00996 2.06234 R10 2.88660 -0.00747 0.00000 -0.02487 -0.02487 2.86173 R11 2.07177 -0.00344 0.00000 -0.00998 -0.00998 2.06180 R12 2.87905 -0.00677 0.00000 -0.02228 -0.02228 2.85678 R13 2.80673 -0.00982 0.00000 -0.02859 -0.02859 2.77814 R14 2.07005 -0.00399 0.00000 -0.01153 -0.01153 2.05852 R15 2.06731 -0.00361 0.00000 -0.01039 -0.01039 2.05692 R16 2.06925 -0.00406 0.00000 -0.01173 -0.01173 2.05751 R17 2.76249 -0.01756 0.00000 -0.04732 -0.04732 2.71517 R18 1.84056 -0.01189 0.00000 -0.02245 -0.02245 1.81810 R19 2.49913 -0.02099 0.00000 -0.03403 -0.03403 2.46511 A1 1.88825 0.00049 0.00000 0.00192 0.00191 1.89016 A2 1.89797 0.00049 0.00000 0.00350 0.00350 1.90147 A3 1.92196 -0.00043 0.00000 -0.00294 -0.00294 1.91902 A4 1.89654 0.00068 0.00000 0.00472 0.00472 1.90126 A5 1.93108 -0.00079 0.00000 -0.00508 -0.00509 1.92599 A6 1.92717 -0.00039 0.00000 -0.00182 -0.00182 1.92535 A7 1.92174 0.00045 0.00000 0.00076 0.00072 1.92246 A8 2.00835 -0.00175 0.00000 -0.01098 -0.01099 1.99736 A9 1.81207 0.00077 0.00000 0.00395 0.00395 1.81602 A10 1.91666 0.00037 0.00000 -0.00044 -0.00047 1.91620 A11 1.87894 -0.00007 0.00000 0.00637 0.00637 1.88531 A12 1.91978 0.00032 0.00000 0.00169 0.00170 1.92148 A13 1.87521 0.00068 0.00000 0.00604 0.00605 1.88126 A14 1.92390 0.00045 0.00000 -0.00100 -0.00105 1.92285 A15 2.01573 -0.00177 0.00000 -0.00943 -0.00945 2.00628 A16 1.87188 -0.00008 0.00000 0.00484 0.00484 1.87673 A17 1.86162 0.00046 0.00000 0.00349 0.00352 1.86514 A18 1.90901 0.00036 0.00000 -0.00255 -0.00259 1.90642 A19 1.93042 0.00037 0.00000 0.00303 0.00306 1.93348 A20 1.98842 -0.00104 0.00000 -0.00837 -0.00839 1.98003 A21 1.94141 -0.00028 0.00000 -0.00507 -0.00511 1.93630 A22 1.92848 0.00035 0.00000 0.00455 0.00455 1.93303 A23 1.75252 0.00018 0.00000 0.00779 0.00779 1.76031 A24 1.90848 0.00059 0.00000 0.00010 0.00003 1.90851 A25 1.91253 -0.00051 0.00000 -0.00304 -0.00305 1.90948 A26 1.93289 -0.00081 0.00000 -0.00541 -0.00542 1.92747 A27 1.93195 -0.00039 0.00000 -0.00197 -0.00197 1.92998 A28 1.89597 0.00056 0.00000 0.00257 0.00256 1.89853 A29 1.89171 0.00058 0.00000 0.00449 0.00449 1.89620 A30 1.89794 0.00062 0.00000 0.00370 0.00369 1.90163 A31 1.88068 -0.00229 0.00000 -0.00902 -0.00902 1.87166 A32 1.73973 -0.00055 0.00000 -0.00334 -0.00334 1.73640 A33 1.96599 -0.00399 0.00000 -0.01571 -0.01571 1.95028 D1 -1.09527 0.00026 0.00000 0.00574 0.00574 -1.08954 D2 1.08181 -0.00022 0.00000 -0.00268 -0.00267 1.07914 D3 -3.10249 -0.00026 0.00000 -0.00400 -0.00400 -3.10649 D4 3.10129 0.00042 0.00000 0.00845 0.00845 3.10974 D5 -1.00481 -0.00005 0.00000 0.00004 0.00004 -1.00477 D6 1.09407 -0.00010 0.00000 -0.00128 -0.00129 1.09278 D7 1.00095 0.00034 0.00000 0.00704 0.00704 1.00799 D8 -3.10514 -0.00014 0.00000 -0.00137 -0.00137 -3.10651 D9 -1.00626 -0.00018 0.00000 -0.00269 -0.00270 -1.00896 D10 2.77075 0.00042 0.00000 0.01359 0.01359 2.78434 D11 0.73645 -0.00011 0.00000 0.00491 0.00491 0.74136 D12 -1.43781 0.00039 0.00000 0.01651 0.01649 -1.42132 D13 -1.33270 -0.00001 0.00000 0.00585 0.00586 -1.32683 D14 2.91619 -0.00054 0.00000 -0.00283 -0.00282 2.91337 D15 0.74193 -0.00004 0.00000 0.00876 0.00876 0.75069 D16 0.73215 0.00033 0.00000 0.01441 0.01442 0.74656 D17 -1.30215 -0.00021 0.00000 0.00573 0.00573 -1.29642 D18 2.80677 0.00030 0.00000 0.01732 0.01731 2.82409 D19 2.97546 0.00074 0.00000 0.00328 0.00329 2.97875 D20 0.93806 -0.00011 0.00000 -0.00226 -0.00226 0.93580 D21 -1.14989 -0.00071 0.00000 -0.00652 -0.00652 -1.15642 D22 -0.77811 -0.00036 0.00000 -0.01613 -0.01612 -0.79423 D23 -2.96277 -0.00032 0.00000 -0.01822 -0.01819 -2.98096 D24 1.15370 -0.00008 0.00000 -0.00784 -0.00785 1.14586 D25 1.30401 -0.00025 0.00000 -0.01175 -0.01175 1.29226 D26 -0.88065 -0.00021 0.00000 -0.01383 -0.01382 -0.89447 D27 -3.04736 0.00003 0.00000 -0.00346 -0.00348 -3.05083 D28 -2.96009 0.00008 0.00000 -0.00548 -0.00549 -2.96558 D29 1.13844 0.00012 0.00000 -0.00757 -0.00756 1.13088 D30 -1.02827 0.00036 0.00000 0.00281 0.00278 -1.02549 D31 1.10044 0.00013 0.00000 0.00367 0.00367 1.10411 D32 -0.99087 0.00026 0.00000 0.00582 0.00581 -0.98505 D33 -3.09730 0.00028 0.00000 0.00607 0.00606 -3.09124 D34 -1.08526 0.00015 0.00000 0.00239 0.00239 -1.08286 D35 3.10662 0.00028 0.00000 0.00454 0.00454 3.11116 D36 1.00019 0.00030 0.00000 0.00479 0.00479 1.00498 D37 -2.99842 -0.00055 0.00000 -0.00917 -0.00917 -3.00759 D38 1.19346 -0.00042 0.00000 -0.00702 -0.00702 1.18644 D39 -0.91297 -0.00040 0.00000 -0.00677 -0.00677 -0.91974 D40 1.13694 -0.00077 0.00000 -0.03461 -0.03461 1.10233 D41 -3.10277 -0.00036 0.00000 -0.02905 -0.02906 -3.13183 D42 -1.07438 0.00034 0.00000 -0.02014 -0.02013 -1.09450 D43 -2.12298 0.00076 0.00000 0.08983 0.08983 -2.03315 Item Value Threshold Converged? Maximum Force 0.020990 0.000450 NO RMS Force 0.003905 0.000300 NO Maximum Displacement 0.175868 0.001800 NO RMS Displacement 0.038284 0.001200 NO Predicted change in Energy=-1.896788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.016017 2.189997 0.544944 2 6 0 0.947323 1.879397 0.076836 3 1 0 0.894305 2.121667 -0.984354 4 1 0 1.770227 2.433604 0.525013 5 6 0 1.150418 0.390121 0.267814 6 1 0 1.235661 0.154683 1.333929 7 6 0 0.072049 -0.480538 -0.368655 8 1 0 0.484422 -1.481369 -0.496153 9 1 0 -0.181701 -0.100865 -1.359862 10 6 0 -1.194522 -0.628028 0.448252 11 1 0 -0.959184 -0.834222 1.493481 12 6 0 -2.147237 -1.665305 -0.101064 13 1 0 -1.674659 -2.646105 -0.064671 14 1 0 -2.402523 -1.437506 -1.134365 15 1 0 -3.060925 -1.697014 0.490233 16 8 0 2.413872 0.131422 -0.343923 17 8 0 2.779754 -1.217607 -0.011269 18 1 0 3.574114 -1.044241 0.503094 19 8 0 -1.893788 0.659351 0.570579 20 8 0 -2.289501 1.106450 -0.589240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087625 0.000000 3 H 1.764883 1.089784 0.000000 4 H 1.771156 1.088659 1.772775 0.000000 5 C 2.145512 1.515145 2.152155 2.150846 0.000000 6 H 2.500506 2.153615 3.059409 2.476608 1.095124 7 C 2.823041 2.556142 2.797617 3.489223 1.525130 8 H 3.844765 3.440544 3.658990 4.245361 2.128302 9 H 2.985871 2.694482 2.497688 3.712992 2.159847 10 C 3.068553 3.318528 3.738500 4.262537 2.562797 11 H 3.316118 3.606298 4.279295 4.366498 2.729780 12 C 4.467701 4.708808 4.936835 5.704346 3.903252 13 H 5.159254 5.232111 5.493363 6.165907 4.160562 14 H 4.672066 4.867271 4.853792 5.928817 4.234350 15 H 4.957764 5.387734 5.692151 6.356355 4.705424 16 O 3.282914 2.320177 2.584629 2.543495 1.427397 17 O 4.422599 3.599583 3.956332 3.825975 2.305951 18 H 4.808544 3.953402 4.406456 3.917894 2.826137 19 O 2.447629 3.131167 3.511359 4.071247 3.071049 20 O 2.788523 3.393838 3.365026 4.414101 3.616727 6 7 8 9 10 6 H 0.000000 7 C 2.157844 0.000000 8 H 2.567143 1.089940 0.000000 9 H 3.054624 1.091343 1.759404 0.000000 10 C 2.702379 1.514363 2.106881 2.138453 0.000000 11 H 2.412620 2.157797 2.541937 3.046942 1.091056 12 C 4.100678 2.529923 2.667501 2.809871 1.511740 13 H 4.274396 2.798763 2.490867 3.222528 2.136881 14 H 4.675887 2.761450 2.956973 2.601828 2.149232 15 H 4.754078 3.468866 3.686319 3.776304 2.151268 16 O 2.050343 2.420587 2.519334 2.796978 3.771580 17 O 2.465149 2.828898 2.360770 3.440354 4.043963 18 H 2.756096 3.652693 3.276549 4.297291 4.787080 19 O 3.260497 2.458866 3.372904 2.689938 1.470129 20 O 4.126888 2.853788 3.794749 2.548389 2.298648 11 12 13 14 15 11 H 0.000000 12 C 2.155167 0.000000 13 H 2.494527 1.089322 0.000000 14 H 3.058227 1.088473 1.770520 0.000000 15 H 2.483593 1.088789 1.769301 1.772048 0.000000 16 O 3.960559 4.908251 4.950628 5.126792 5.832015 17 O 4.048570 4.948105 4.678168 5.307137 5.881741 18 H 4.644972 5.786587 5.517059 6.209358 6.667085 19 O 1.988968 2.432975 3.373070 2.749992 2.630803 20 O 3.142241 2.818010 3.838603 2.604160 3.101576 16 17 18 19 20 16 O 0.000000 17 O 1.436804 0.000000 18 H 1.856282 0.962098 0.000000 19 O 4.435195 5.069863 5.727541 0.000000 20 O 4.809633 5.606482 6.340398 1.304479 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.006046 2.189582 0.545540 2 6 0 0.939062 1.877362 0.081938 3 1 0 0.891123 2.118639 -0.979719 4 1 0 1.760629 2.430996 0.533266 5 6 0 1.139444 0.388026 0.275305 6 1 0 1.219594 0.153546 1.342026 7 6 0 0.062869 -0.481930 -0.365150 8 1 0 0.474567 -1.483398 -0.489797 9 1 0 -0.185945 -0.102932 -1.357865 10 6 0 -1.207549 -0.627036 0.446192 11 1 0 -0.977175 -0.832480 1.492674 12 6 0 -2.159071 -1.663680 -0.106380 13 1 0 -1.687881 -2.645027 -0.066888 14 1 0 -2.409419 -1.436595 -1.141045 15 1 0 -3.075450 -1.693668 0.480828 16 8 0 2.405316 0.127153 -0.330480 17 8 0 2.768020 -1.221996 0.005155 18 1 0 3.560271 -1.049102 0.522918 19 8 0 -1.905757 0.661329 0.564092 20 8 0 -2.295689 1.107762 -0.597940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6136064 0.9667597 0.7636759 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.4555026272 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 = 498.4435075241 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000260 0.000926 0.001283 Ang= -0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864463417 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000694469 0.000577077 -0.000208545 2 6 -0.000774581 0.000743013 0.000956992 3 1 -0.000084407 0.000057607 0.000008788 4 1 -0.000021916 0.000224795 -0.000086097 5 6 0.002239331 0.001770746 -0.002752157 6 1 0.000025623 -0.000131984 0.000434035 7 6 0.000532247 -0.000746463 0.000279486 8 1 -0.000182761 0.000106012 -0.000010461 9 1 0.000099132 -0.000200334 0.000043650 10 6 -0.001069189 0.002467719 0.001219095 11 1 0.000467543 -0.000761478 -0.000038814 12 6 -0.000404774 -0.000861337 0.000447668 13 1 -0.000219638 0.000002513 -0.000085719 14 1 0.000034153 -0.000058987 0.000000428 15 1 -0.000208818 -0.000289100 -0.000161416 16 8 -0.002050703 -0.005983027 0.002348587 17 8 0.002279766 0.005981225 -0.001162219 18 1 -0.000092932 -0.002275011 0.000206675 19 8 -0.001449325 -0.000815448 -0.005647980 20 8 0.000186780 0.000192462 0.004208002 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983027 RMS 0.001714122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005553509 RMS 0.001167263 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.82D-03 DEPred=-1.90D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0454D-01 4.5472D-01 Trust test= 9.61D-01 RLast= 1.52D-01 DXMaxT set to 4.55D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00404 0.00408 0.00455 0.00480 Eigenvalues --- 0.00571 0.01169 0.03338 0.03873 0.03959 Eigenvalues --- 0.04601 0.04823 0.04966 0.05666 0.05671 Eigenvalues --- 0.05729 0.05805 0.07767 0.07806 0.08655 Eigenvalues --- 0.12452 0.15682 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16138 0.16727 0.17195 Eigenvalues --- 0.19452 0.19857 0.22008 0.24039 0.25060 Eigenvalues --- 0.28888 0.29666 0.29895 0.31079 0.33621 Eigenvalues --- 0.34040 0.34068 0.34120 0.34178 0.34189 Eigenvalues --- 0.34220 0.34247 0.34337 0.34389 0.35147 Eigenvalues --- 0.37251 0.40479 0.52436 0.58250 RFO step: Lambda=-6.39939795D-04 EMin= 2.60572319D-03 Quartic linear search produced a step of -0.03348. Iteration 1 RMS(Cart)= 0.03526112 RMS(Int)= 0.00044561 Iteration 2 RMS(Cart)= 0.00063166 RMS(Int)= 0.00001662 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 -0.00052 0.00035 -0.00364 -0.00329 2.05202 R2 2.05939 0.00001 0.00036 -0.00226 -0.00190 2.05749 R3 2.05727 0.00006 0.00040 -0.00231 -0.00192 2.05535 R4 2.86321 0.00151 0.00075 0.00018 0.00093 2.86414 R5 2.06948 0.00045 0.00033 -0.00080 -0.00047 2.06902 R6 2.88208 0.00201 0.00083 0.00151 0.00234 2.88442 R7 2.69739 -0.00006 0.00077 -0.00497 -0.00421 2.69318 R8 2.05969 -0.00017 0.00035 -0.00269 -0.00234 2.05735 R9 2.06234 -0.00013 0.00033 -0.00248 -0.00214 2.06020 R10 2.86173 0.00221 0.00083 0.00195 0.00278 2.86451 R11 2.06180 0.00021 0.00033 -0.00151 -0.00118 2.06062 R12 2.85678 0.00126 0.00075 -0.00066 0.00009 2.85686 R13 2.77814 -0.00006 0.00096 -0.00621 -0.00525 2.77289 R14 2.05852 -0.00010 0.00039 -0.00272 -0.00233 2.05619 R15 2.05692 -0.00002 0.00035 -0.00225 -0.00190 2.05501 R16 2.05751 0.00010 0.00039 -0.00220 -0.00181 2.05571 R17 2.71517 -0.00314 0.00158 -0.01823 -0.01664 2.69852 R18 1.81810 -0.00038 0.00075 -0.00542 -0.00467 1.81344 R19 2.46511 -0.00373 0.00114 -0.01304 -0.01190 2.45321 A1 1.89016 -0.00036 -0.00006 -0.00086 -0.00093 1.88923 A2 1.90147 -0.00055 -0.00012 -0.00236 -0.00248 1.89899 A3 1.91902 0.00101 0.00010 0.00605 0.00615 1.92517 A4 1.90126 -0.00013 -0.00016 -0.00089 -0.00105 1.90020 A5 1.92599 -0.00011 0.00017 -0.00186 -0.00169 1.92430 A6 1.92535 0.00011 0.00006 -0.00015 -0.00009 1.92526 A7 1.92246 -0.00036 -0.00002 -0.00299 -0.00300 1.91946 A8 1.99736 0.00090 0.00037 0.00457 0.00492 2.00229 A9 1.81602 -0.00001 -0.00013 0.00398 0.00382 1.81984 A10 1.91620 -0.00029 0.00002 -0.00352 -0.00350 1.91270 A11 1.88531 -0.00012 -0.00021 -0.00415 -0.00436 1.88095 A12 1.92148 -0.00016 -0.00006 0.00203 0.00195 1.92343 A13 1.88126 -0.00079 -0.00020 -0.00536 -0.00553 1.87573 A14 1.92285 -0.00059 0.00004 0.00186 0.00184 1.92469 A15 2.00628 0.00253 0.00032 0.01053 0.01082 2.01710 A16 1.87673 0.00031 -0.00016 -0.00241 -0.00257 1.87415 A17 1.86514 -0.00093 -0.00012 -0.00698 -0.00707 1.85806 A18 1.90642 -0.00066 0.00009 0.00118 0.00121 1.90763 A19 1.93348 -0.00058 -0.00010 -0.00757 -0.00773 1.92575 A20 1.98003 -0.00015 0.00028 -0.00229 -0.00206 1.97796 A21 1.93630 0.00156 0.00017 0.01248 0.01266 1.94896 A22 1.93303 0.00001 -0.00015 -0.00675 -0.00695 1.92609 A23 1.76031 0.00015 -0.00026 0.00633 0.00609 1.76640 A24 1.90851 -0.00094 0.00000 -0.00110 -0.00111 1.90739 A25 1.90948 0.00021 0.00010 0.00052 0.00062 1.91010 A26 1.92747 -0.00011 0.00018 -0.00204 -0.00186 1.92561 A27 1.92998 0.00052 0.00007 0.00306 0.00312 1.93310 A28 1.89853 -0.00013 -0.00009 -0.00093 -0.00102 1.89751 A29 1.89620 -0.00031 -0.00015 -0.00047 -0.00062 1.89558 A30 1.90163 -0.00019 -0.00012 -0.00017 -0.00029 1.90133 A31 1.87166 0.00555 0.00030 0.01951 0.01981 1.89147 A32 1.73640 0.00410 0.00011 0.02395 0.02406 1.76046 A33 1.95028 0.00481 0.00053 0.01524 0.01576 1.96604 D1 -1.08954 0.00002 -0.00019 0.01767 0.01748 -1.07206 D2 1.07914 0.00002 0.00009 0.01403 0.01412 1.09326 D3 -3.10649 0.00032 0.00013 0.02173 0.02187 -3.08462 D4 3.10974 -0.00011 -0.00028 0.01609 0.01581 3.12555 D5 -1.00477 -0.00011 0.00000 0.01245 0.01245 -0.99232 D6 1.09278 0.00019 0.00004 0.02015 0.02020 1.11298 D7 1.00799 0.00005 -0.00024 0.01851 0.01827 1.02627 D8 -3.10651 0.00005 0.00005 0.01487 0.01491 -3.09160 D9 -1.00896 0.00035 0.00009 0.02257 0.02267 -0.98629 D10 2.78434 0.00000 -0.00046 -0.01664 -0.01709 2.76725 D11 0.74136 0.00041 -0.00016 -0.01169 -0.01184 0.72952 D12 -1.42132 -0.00015 -0.00055 -0.02272 -0.02328 -1.44459 D13 -1.32683 -0.00004 -0.00020 -0.02001 -0.02020 -1.34704 D14 2.91337 0.00037 0.00009 -0.01505 -0.01495 2.89842 D15 0.75069 -0.00019 -0.00029 -0.02608 -0.02639 0.72430 D16 0.74656 -0.00046 -0.00048 -0.02602 -0.02651 0.72005 D17 -1.29642 -0.00005 -0.00019 -0.02107 -0.02125 -1.31767 D18 2.82409 -0.00061 -0.00058 -0.03210 -0.03269 2.79139 D19 2.97875 -0.00055 -0.00011 -0.01019 -0.01030 2.96845 D20 0.93580 -0.00009 0.00008 -0.00688 -0.00680 0.92900 D21 -1.15642 0.00043 0.00022 -0.00127 -0.00105 -1.15746 D22 -0.79423 -0.00007 0.00054 0.02375 0.02433 -0.76991 D23 -2.98096 0.00050 0.00061 0.04058 0.04120 -2.93976 D24 1.14586 0.00066 0.00026 0.03410 0.03436 1.18021 D25 1.29226 -0.00016 0.00039 0.01850 0.01891 1.31117 D26 -0.89447 0.00040 0.00046 0.03534 0.03578 -0.85868 D27 -3.05083 0.00056 0.00012 0.02885 0.02894 -3.02189 D28 -2.96558 -0.00063 0.00018 0.01253 0.01273 -2.95285 D29 1.13088 -0.00006 0.00025 0.02936 0.02960 1.16048 D30 -1.02549 0.00010 -0.00009 0.02287 0.02276 -1.00273 D31 1.10411 -0.00074 -0.00012 -0.00976 -0.00987 1.09423 D32 -0.98505 -0.00064 -0.00019 -0.00767 -0.00786 -0.99291 D33 -3.09124 -0.00067 -0.00020 -0.00812 -0.00831 -3.09955 D34 -1.08286 0.00014 -0.00008 0.00751 0.00742 -1.07544 D35 3.11116 0.00024 -0.00015 0.00960 0.00944 3.12060 D36 1.00498 0.00021 -0.00016 0.00915 0.00898 1.01396 D37 -3.00759 0.00046 0.00031 0.00406 0.00436 -3.00323 D38 1.18644 0.00056 0.00024 0.00614 0.00637 1.19281 D39 -0.91974 0.00053 0.00023 0.00569 0.00592 -0.91383 D40 1.10233 0.00021 0.00116 0.01915 0.02029 1.12262 D41 -3.13183 0.00028 0.00097 0.01899 0.02000 -3.11183 D42 -1.09450 -0.00001 0.00067 0.01404 0.01469 -1.07981 D43 -2.03315 0.00017 -0.00301 0.05464 0.05163 -1.98151 Item Value Threshold Converged? Maximum Force 0.005554 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.164244 0.001800 NO RMS Displacement 0.035166 0.001200 NO Predicted change in Energy=-3.292915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.063965 2.228579 0.553755 2 6 0 0.979336 1.893109 0.075534 3 1 0 0.919630 2.137055 -0.983882 4 1 0 1.819584 2.427628 0.512845 5 6 0 1.152465 0.398850 0.260939 6 1 0 1.228365 0.160498 1.326857 7 6 0 0.059894 -0.454482 -0.377745 8 1 0 0.467072 -1.454125 -0.519843 9 1 0 -0.196801 -0.064319 -1.362853 10 6 0 -1.204991 -0.618388 0.441370 11 1 0 -0.957767 -0.823035 1.483502 12 6 0 -2.133570 -1.682690 -0.097611 13 1 0 -1.636966 -2.650065 -0.058741 14 1 0 -2.396709 -1.466720 -1.130422 15 1 0 -3.044247 -1.735928 0.495021 16 8 0 2.413331 0.114162 -0.339294 17 8 0 2.774447 -1.228277 -0.012753 18 1 0 3.541440 -1.078901 0.544290 19 8 0 -1.937940 0.646742 0.565275 20 8 0 -2.376415 1.084198 -0.575626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085882 0.000000 3 H 1.762063 1.088778 0.000000 4 H 1.767341 1.087644 1.770464 0.000000 5 C 2.149065 1.515637 2.150615 2.150451 0.000000 6 H 2.496092 2.151689 3.056405 2.480329 1.094877 7 C 2.840163 2.561643 2.796893 3.492308 1.526369 8 H 3.857126 3.438148 3.649208 4.238365 2.124360 9 H 2.999794 2.698848 2.497215 3.714007 2.161422 10 C 3.118990 3.348542 3.760029 4.293178 2.573894 11 H 3.349734 3.621074 4.286577 4.384366 2.727773 12 C 4.533372 4.744101 4.969704 5.735399 3.906328 13 H 5.202834 5.244377 5.505323 6.169069 4.144756 14 H 4.748327 4.913294 4.899671 5.970209 4.244158 15 H 5.038030 5.434620 5.735806 6.402528 4.714283 16 O 3.284481 2.322299 2.595907 2.535901 1.425170 17 O 4.429164 3.601842 3.963445 3.814925 2.313715 18 H 4.799203 3.951829 4.421716 3.906600 2.823338 19 O 2.551464 3.209949 3.575839 4.158521 3.115233 20 O 2.922424 3.512749 3.484120 4.538280 3.690872 6 7 8 9 10 6 H 0.000000 7 C 2.156198 0.000000 8 H 2.568439 1.088702 0.000000 9 H 3.052242 1.090210 1.755835 0.000000 10 C 2.704066 1.515833 2.101947 2.139780 0.000000 11 H 2.402300 2.153069 2.538076 3.042443 1.090432 12 C 4.090117 2.529478 2.644590 2.823303 1.511787 13 H 4.246088 2.793149 2.463709 3.234326 2.136451 14 H 4.671961 2.761530 2.928174 2.619226 2.147182 15 H 4.748010 3.469801 3.665886 3.788657 2.152821 16 O 2.045080 2.421466 2.506003 2.809327 3.773370 17 O 2.472574 2.846186 2.373211 3.464951 4.051434 18 H 2.738401 3.655299 3.274892 4.317525 4.769830 19 O 3.292708 2.468465 3.372715 2.693483 1.467351 20 O 4.179366 2.888303 3.812035 2.586413 2.303326 11 12 13 14 15 11 H 0.000000 12 C 2.149753 0.000000 13 H 2.485530 1.088090 0.000000 14 H 3.052456 1.087467 1.768054 0.000000 15 H 2.482714 1.087833 1.767128 1.770267 0.000000 16 O 3.945279 4.895038 4.911677 5.124603 5.822721 17 O 4.041339 4.929739 4.635101 5.295932 5.862828 18 H 4.603308 5.743025 5.445006 6.181964 6.618564 19 O 1.991011 2.429803 3.368815 2.748196 2.627920 20 O 3.144855 2.818358 3.841702 2.610631 3.089562 16 17 18 19 20 16 O 0.000000 17 O 1.427998 0.000000 18 H 1.864605 0.959629 0.000000 19 O 4.476097 5.104547 5.744727 0.000000 20 O 4.892697 5.674129 6.399548 1.298184 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.065557 2.232059 0.551934 2 6 0 0.982359 1.894459 0.077973 3 1 0 0.926959 2.136032 -0.982221 4 1 0 1.821543 2.429039 0.517248 5 6 0 1.153088 0.400438 0.267469 6 1 0 1.224663 0.164456 1.334214 7 6 0 0.061988 -0.453133 -0.373404 8 1 0 0.468569 -1.453559 -0.511654 9 1 0 -0.190517 -0.064952 -1.360377 10 6 0 -1.206189 -0.613730 0.441265 11 1 0 -0.963161 -0.816255 1.484799 12 6 0 -2.133917 -1.678226 -0.098797 13 1 0 -1.638561 -2.646066 -0.055814 14 1 0 -2.392881 -1.464339 -1.133096 15 1 0 -3.046901 -1.729074 0.490485 16 8 0 2.415904 0.112951 -0.327305 17 8 0 2.774254 -1.229138 0.003693 18 1 0 3.539292 -1.079342 0.563306 19 8 0 -1.938169 0.652505 0.559472 20 8 0 -2.371806 1.087825 -0.584092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6098755 0.9515294 0.7528833 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.0464287981 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 = 497.0344784288 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000648 -0.000932 -0.001223 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864668908 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001151976 0.000053505 0.000471873 2 6 0.000003502 -0.000570143 -0.000342414 3 1 -0.000013654 0.000361295 -0.000680974 4 1 0.000498418 0.000461223 0.000270521 5 6 0.000394878 -0.000036228 0.000230689 6 1 -0.000295765 -0.000128269 0.000978954 7 6 -0.000030499 0.000076836 0.000066380 8 1 0.000330505 -0.000659433 -0.000255039 9 1 -0.000162972 0.000258508 -0.000778706 10 6 -0.000350575 0.000610362 0.000636272 11 1 0.000072131 0.000207164 0.000683509 12 6 -0.000105505 -0.000485152 -0.000345137 13 1 0.000181523 -0.000669796 -0.000006939 14 1 -0.000331650 -0.000033702 -0.000737217 15 1 -0.000613205 -0.000021157 0.000299297 16 8 0.000937296 -0.000763962 -0.000463634 17 8 -0.002104446 0.000479374 -0.001728298 18 1 0.001686972 0.000396451 0.001481991 19 8 0.001135652 -0.000052378 0.001577723 20 8 -0.000080630 0.000515505 -0.001358852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104446 RMS 0.000701456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002269970 RMS 0.000581469 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.05D-04 DEPred=-3.29D-04 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 7.6475D-01 4.4209D-01 Trust test= 6.24D-01 RLast= 1.47D-01 DXMaxT set to 4.55D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00405 0.00436 0.00454 0.00458 Eigenvalues --- 0.00600 0.01175 0.03346 0.03820 0.04054 Eigenvalues --- 0.04635 0.04811 0.05044 0.05661 0.05670 Eigenvalues --- 0.05708 0.05805 0.07768 0.07793 0.08764 Eigenvalues --- 0.12533 0.14694 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16073 0.16833 0.18014 Eigenvalues --- 0.19487 0.19982 0.22272 0.24733 0.25498 Eigenvalues --- 0.28925 0.29636 0.30006 0.30422 0.33640 Eigenvalues --- 0.34062 0.34096 0.34177 0.34188 0.34217 Eigenvalues --- 0.34246 0.34290 0.34365 0.34409 0.35970 Eigenvalues --- 0.37132 0.40508 0.54211 0.58984 RFO step: Lambda=-1.54315416D-04 EMin= 2.71723246D-03 Quartic linear search produced a step of -0.26248. Iteration 1 RMS(Cart)= 0.03130855 RMS(Int)= 0.00041787 Iteration 2 RMS(Cart)= 0.00059497 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05202 0.00120 0.00086 0.00096 0.00182 2.05384 R2 2.05749 0.00074 0.00050 0.00073 0.00123 2.05873 R3 2.05535 0.00072 0.00050 0.00068 0.00119 2.05654 R4 2.86414 0.00041 -0.00024 0.00174 0.00149 2.86563 R5 2.06902 0.00096 0.00012 0.00194 0.00206 2.07108 R6 2.88442 0.00020 -0.00061 0.00198 0.00137 2.88579 R7 2.69318 0.00074 0.00110 -0.00052 0.00058 2.69376 R8 2.05735 0.00076 0.00061 0.00055 0.00116 2.05851 R9 2.06020 0.00083 0.00056 0.00080 0.00136 2.06156 R10 2.86451 0.00047 -0.00073 0.00285 0.00212 2.86663 R11 2.06062 0.00063 0.00031 0.00085 0.00116 2.06178 R12 2.85686 0.00167 -0.00002 0.00431 0.00429 2.86115 R13 2.77289 -0.00011 0.00138 -0.00256 -0.00118 2.77171 R14 2.05619 0.00068 0.00061 0.00039 0.00100 2.05719 R15 2.05501 0.00077 0.00050 0.00078 0.00128 2.05630 R16 2.05571 0.00068 0.00047 0.00065 0.00112 2.05683 R17 2.69852 -0.00099 0.00437 -0.00981 -0.00544 2.69308 R18 1.81344 0.00227 0.00122 0.00101 0.00224 1.81568 R19 2.45321 0.00139 0.00312 -0.00399 -0.00087 2.45234 A1 1.88923 0.00003 0.00024 -0.00092 -0.00067 1.88855 A2 1.89899 0.00014 0.00065 -0.00076 -0.00011 1.89888 A3 1.92517 -0.00054 -0.00161 0.00035 -0.00126 1.92390 A4 1.90020 -0.00018 0.00028 -0.00076 -0.00048 1.89972 A5 1.92430 0.00032 0.00044 0.00072 0.00116 1.92547 A6 1.92526 0.00023 0.00002 0.00130 0.00132 1.92658 A7 1.91946 0.00024 0.00079 -0.00254 -0.00177 1.91768 A8 2.00229 -0.00115 -0.00129 -0.00291 -0.00421 1.99808 A9 1.81984 0.00041 -0.00100 0.00385 0.00286 1.82270 A10 1.91270 0.00017 0.00092 -0.00292 -0.00202 1.91068 A11 1.88095 0.00000 0.00114 0.00203 0.00318 1.88413 A12 1.92343 0.00040 -0.00051 0.00316 0.00266 1.92609 A13 1.87573 0.00060 0.00145 0.00252 0.00397 1.87970 A14 1.92469 0.00029 -0.00048 -0.00188 -0.00237 1.92233 A15 2.01710 -0.00155 -0.00284 0.00004 -0.00281 2.01430 A16 1.87415 -0.00028 0.00067 -0.00092 -0.00024 1.87392 A17 1.85806 0.00068 0.00186 0.00232 0.00417 1.86223 A18 1.90763 0.00035 -0.00032 -0.00190 -0.00221 1.90542 A19 1.92575 0.00033 0.00203 -0.00171 0.00033 1.92608 A20 1.97796 0.00019 0.00054 0.00018 0.00073 1.97870 A21 1.94896 -0.00132 -0.00332 -0.00058 -0.00391 1.94505 A22 1.92609 -0.00014 0.00182 -0.00090 0.00094 1.92702 A23 1.76640 -0.00011 -0.00160 0.00019 -0.00142 1.76498 A24 1.90739 0.00102 0.00029 0.00283 0.00313 1.91052 A25 1.91010 0.00016 -0.00016 0.00116 0.00100 1.91110 A26 1.92561 0.00030 0.00049 0.00055 0.00104 1.92664 A27 1.93310 -0.00003 -0.00082 0.00130 0.00048 1.93357 A28 1.89751 -0.00019 0.00027 -0.00107 -0.00081 1.89670 A29 1.89558 -0.00008 0.00016 -0.00087 -0.00071 1.89487 A30 1.90133 -0.00017 0.00008 -0.00114 -0.00107 1.90027 A31 1.89147 -0.00040 -0.00520 0.00896 0.00376 1.89524 A32 1.76046 -0.00007 -0.00631 0.01189 0.00557 1.76603 A33 1.96604 -0.00044 -0.00414 0.00688 0.00274 1.96878 D1 -1.07206 0.00018 -0.00459 0.00220 -0.00239 -1.07445 D2 1.09326 -0.00027 -0.00370 -0.00591 -0.00961 1.08365 D3 -3.08462 -0.00015 -0.00574 -0.00101 -0.00676 -3.09138 D4 3.12555 0.00029 -0.00415 0.00266 -0.00150 3.12405 D5 -0.99232 -0.00016 -0.00327 -0.00545 -0.00871 -1.00104 D6 1.11298 -0.00004 -0.00530 -0.00055 -0.00586 1.10713 D7 1.02627 0.00016 -0.00480 0.00230 -0.00249 1.02377 D8 -3.09160 -0.00029 -0.00391 -0.00580 -0.00971 -3.10131 D9 -0.98629 -0.00017 -0.00595 -0.00091 -0.00686 -0.99315 D10 2.76725 0.00023 0.00449 0.02942 0.03390 2.80115 D11 0.72952 0.00007 0.00311 0.03009 0.03319 0.76271 D12 -1.44459 0.00056 0.00611 0.03420 0.04031 -1.40429 D13 -1.34704 -0.00018 0.00530 0.02154 0.02685 -1.32019 D14 2.89842 -0.00033 0.00392 0.02221 0.02614 2.92456 D15 0.72430 0.00015 0.00693 0.02632 0.03325 0.75756 D16 0.72005 0.00017 0.00696 0.02416 0.03111 0.75117 D17 -1.31767 0.00001 0.00558 0.02482 0.03040 -1.28727 D18 2.79139 0.00050 0.00858 0.02893 0.03752 2.82891 D19 2.96845 0.00057 0.00270 0.00347 0.00618 2.97463 D20 0.92900 0.00009 0.00179 0.00358 0.00537 0.93437 D21 -1.15746 -0.00034 0.00027 0.00407 0.00435 -1.15312 D22 -0.76991 -0.00013 -0.00639 -0.01956 -0.02595 -0.79585 D23 -2.93976 -0.00034 -0.01081 -0.01718 -0.02799 -2.96775 D24 1.18021 -0.00081 -0.00902 -0.02063 -0.02965 1.15057 D25 1.31117 0.00017 -0.00496 -0.01469 -0.01966 1.29152 D26 -0.85868 -0.00004 -0.00939 -0.01231 -0.02170 -0.88038 D27 -3.02189 -0.00051 -0.00760 -0.01577 -0.02336 -3.04525 D28 -2.95285 0.00037 -0.00334 -0.01547 -0.01882 -2.97167 D29 1.16048 0.00016 -0.00777 -0.01309 -0.02086 1.13962 D30 -1.00273 -0.00031 -0.00597 -0.01655 -0.02252 -1.02525 D31 1.09423 0.00047 0.00259 0.00175 0.00434 1.09857 D32 -0.99291 0.00041 0.00206 0.00201 0.00406 -0.98885 D33 -3.09955 0.00044 0.00218 0.00222 0.00440 -3.09515 D34 -1.07544 0.00000 -0.00195 0.00457 0.00263 -1.07281 D35 3.12060 -0.00006 -0.00248 0.00483 0.00235 3.12295 D36 1.01396 -0.00002 -0.00236 0.00504 0.00269 1.01665 D37 -3.00323 -0.00033 -0.00114 0.00331 0.00217 -3.00106 D38 1.19281 -0.00039 -0.00167 0.00357 0.00190 1.19471 D39 -0.91383 -0.00036 -0.00155 0.00379 0.00223 -0.91159 D40 1.12262 -0.00018 -0.00533 -0.02520 -0.03052 1.09210 D41 -3.11183 -0.00043 -0.00525 -0.02733 -0.03258 3.13878 D42 -1.07981 -0.00024 -0.00386 -0.02713 -0.03098 -1.11079 D43 -1.98151 0.00037 -0.01355 0.07452 0.06097 -1.92054 Item Value Threshold Converged? Maximum Force 0.002270 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.141495 0.001800 NO RMS Displacement 0.031252 0.001200 NO Predicted change in Energy=-1.020507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.030850 2.194069 0.565090 2 6 0 0.952214 1.881440 0.080747 3 1 0 0.881816 2.130237 -0.977556 4 1 0 1.782509 2.433275 0.517124 5 6 0 1.158017 0.389590 0.258452 6 1 0 1.245709 0.149912 1.324290 7 6 0 0.070699 -0.478615 -0.370815 8 1 0 0.477625 -1.481552 -0.493861 9 1 0 -0.180254 -0.104832 -1.364515 10 6 0 -1.201080 -0.621140 0.443688 11 1 0 -0.961826 -0.827105 1.488064 12 6 0 -2.146928 -1.671777 -0.098437 13 1 0 -1.669189 -2.648914 -0.053044 14 1 0 -2.400149 -1.455570 -1.134388 15 1 0 -3.063087 -1.706316 0.488192 16 8 0 2.417816 0.129088 -0.355580 17 8 0 2.806199 -1.206827 -0.046633 18 1 0 3.542792 -1.053333 0.550890 19 8 0 -1.908071 0.658461 0.562328 20 8 0 -2.301539 1.123799 -0.583418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086846 0.000000 3 H 1.762944 1.089431 0.000000 4 H 1.768566 1.088272 1.771199 0.000000 5 C 2.149575 1.516427 2.152639 2.152568 0.000000 6 H 2.496166 2.151913 3.058202 2.480608 1.095968 7 C 2.832091 2.559460 2.798598 3.492539 1.527094 8 H 3.851126 3.444579 3.666382 4.248610 2.128399 9 H 3.008801 2.704910 2.504648 3.719541 2.160889 10 C 3.075352 3.321341 3.732086 4.270439 2.573174 11 H 3.311311 3.602819 4.268978 4.370832 2.736061 12 C 4.486396 4.718277 4.939783 5.715841 3.911427 13 H 5.169787 5.235815 5.495692 6.169923 4.162046 14 H 4.702961 4.883700 4.863528 5.945186 4.243249 15 H 4.979093 5.400060 5.694719 6.373135 4.718402 16 O 3.287762 2.325748 2.598219 2.544504 1.425479 17 O 4.432026 3.604286 3.963062 3.823101 2.314763 18 H 4.783258 3.942718 4.421771 3.905915 2.802624 19 O 2.473361 3.147829 3.510105 4.095411 3.092819 20 O 2.811510 3.406177 3.361847 4.427795 3.635427 6 7 8 9 10 6 H 0.000000 7 C 2.156171 0.000000 8 H 2.560723 1.089317 0.000000 9 H 3.054167 1.090931 1.756759 0.000000 10 C 2.712335 1.516955 2.106504 2.139687 0.000000 11 H 2.419627 2.154759 2.535418 3.044625 1.091048 12 C 4.105203 2.532923 2.660982 2.815329 1.514056 13 H 4.269321 2.799712 2.483115 3.226335 2.139564 14 H 4.681341 2.764521 2.948310 2.608714 2.150433 15 H 4.765539 3.473580 3.681248 3.782592 2.155610 16 O 2.048470 2.424560 2.525396 2.796897 3.781280 17 O 2.480987 2.849271 2.386995 3.445302 4.079428 18 H 2.706018 3.638031 3.266516 4.292959 4.764726 19 O 3.284135 2.465609 3.374424 2.698276 1.466727 20 O 4.143764 2.870617 3.810463 2.572838 2.304510 11 12 13 14 15 11 H 0.000000 12 C 2.152887 0.000000 13 H 2.488848 1.088619 0.000000 14 H 3.056304 1.088146 1.768524 0.000000 15 H 2.487579 1.088427 1.767591 1.770629 0.000000 16 O 3.966775 4.913871 4.951003 5.131323 5.841314 17 O 4.086257 4.975171 4.701994 5.324579 5.914731 18 H 4.606632 5.759949 5.484101 6.190356 6.638370 19 O 1.989793 2.433859 3.372606 2.755016 2.632817 20 O 3.145138 2.841541 3.861932 2.639400 3.120554 16 17 18 19 20 16 O 0.000000 17 O 1.425117 0.000000 18 H 1.866917 0.960814 0.000000 19 O 4.453772 5.106317 5.713343 0.000000 20 O 4.828423 5.639941 6.338988 1.297725 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.014069 2.192944 0.563849 2 6 0 0.939480 1.878756 0.088313 3 1 0 0.877482 2.122915 -0.971594 4 1 0 1.765925 2.432966 0.528967 5 6 0 1.144664 0.387812 0.274152 6 1 0 1.223891 0.152814 1.341693 7 6 0 0.062934 -0.483753 -0.360081 8 1 0 0.471391 -1.486976 -0.475483 9 1 0 -0.180203 -0.114433 -1.357387 10 6 0 -1.215293 -0.623485 0.444755 11 1 0 -0.984355 -0.824775 1.491911 12 6 0 -2.156160 -1.677019 -0.100407 13 1 0 -1.678265 -2.653670 -0.046918 14 1 0 -2.401139 -1.465459 -1.139295 15 1 0 -3.077000 -1.709548 0.478963 16 8 0 2.409517 0.125385 -0.328567 17 8 0 2.796131 -1.208949 -0.010697 18 1 0 3.527798 -1.052432 0.592071 19 8 0 -1.923922 0.656204 0.552130 20 8 0 -2.308394 1.116334 -0.598762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6103991 0.9583509 0.7576072 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.7473779408 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 = 497.7353621957 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000545 0.001169 0.000008 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864739747 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009010 0.000011192 0.000138996 2 6 0.000339245 -0.000095277 -0.000126450 3 1 -0.000044002 0.000128389 -0.000280555 4 1 0.000321930 0.000139312 0.000067163 5 6 -0.000543137 -0.000076078 0.000469408 6 1 -0.000013569 -0.000101000 0.000443473 7 6 -0.000046010 0.000021923 -0.000353775 8 1 0.000176774 -0.000340561 0.000021073 9 1 0.000071222 0.000146406 -0.000327586 10 6 0.000373362 0.000040934 0.000092481 11 1 -0.000092064 0.000093303 0.000276079 12 6 0.000055312 0.000291987 -0.000120935 13 1 0.000169991 -0.000277344 0.000002498 14 1 -0.000123861 0.000102290 -0.000383713 15 1 -0.000220577 0.000065075 0.000201414 16 8 0.000381767 0.000386173 -0.000413495 17 8 -0.001287953 -0.000579044 -0.000817759 18 1 0.000913221 0.000458365 0.000804474 19 8 0.000118397 -0.000512746 0.002135506 20 8 -0.000541038 0.000096701 -0.001828299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135506 RMS 0.000508955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001812941 RMS 0.000372505 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= -7.08D-05 DEPred=-1.02D-04 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 7.6475D-01 4.4744D-01 Trust test= 6.94D-01 RLast= 1.49D-01 DXMaxT set to 4.55D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.00391 0.00415 0.00454 0.00467 Eigenvalues --- 0.00720 0.01166 0.03513 0.04005 0.04173 Eigenvalues --- 0.04679 0.04803 0.05017 0.05653 0.05660 Eigenvalues --- 0.05715 0.05795 0.07733 0.07849 0.08744 Eigenvalues --- 0.12509 0.15323 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16020 0.16178 0.16821 0.18150 Eigenvalues --- 0.19874 0.20848 0.23612 0.25126 0.27121 Eigenvalues --- 0.28661 0.29272 0.29777 0.30759 0.33599 Eigenvalues --- 0.34052 0.34084 0.34174 0.34188 0.34215 Eigenvalues --- 0.34245 0.34269 0.34332 0.34640 0.35040 Eigenvalues --- 0.36723 0.40145 0.53166 0.60626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.35742845D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73348 0.26652 Iteration 1 RMS(Cart)= 0.01191553 RMS(Int)= 0.00007241 Iteration 2 RMS(Cart)= 0.00008480 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 0.00007 -0.00049 0.00110 0.00062 2.05446 R2 2.05873 0.00031 -0.00033 0.00120 0.00087 2.05960 R3 2.05654 0.00034 -0.00032 0.00125 0.00093 2.05747 R4 2.86563 0.00012 -0.00040 0.00087 0.00047 2.86610 R5 2.07108 0.00045 -0.00055 0.00176 0.00121 2.07229 R6 2.88579 0.00031 -0.00036 0.00117 0.00080 2.88659 R7 2.69376 0.00014 -0.00016 0.00073 0.00057 2.69434 R8 2.05851 0.00038 -0.00031 0.00132 0.00101 2.05952 R9 2.06156 0.00033 -0.00036 0.00132 0.00095 2.06252 R10 2.86663 0.00043 -0.00057 0.00169 0.00112 2.86775 R11 2.06178 0.00023 -0.00031 0.00099 0.00068 2.06246 R12 2.86115 0.00006 -0.00114 0.00198 0.00083 2.86199 R13 2.77171 -0.00013 0.00031 -0.00044 -0.00012 2.77159 R14 2.05719 0.00032 -0.00027 0.00116 0.00089 2.05808 R15 2.05630 0.00041 -0.00034 0.00141 0.00107 2.05737 R16 2.05683 0.00029 -0.00030 0.00112 0.00082 2.05765 R17 2.69308 0.00001 0.00145 -0.00137 0.00008 2.69316 R18 1.81568 0.00127 -0.00060 0.00275 0.00215 1.81783 R19 2.45234 0.00181 0.00023 0.00215 0.00238 2.45473 A1 1.88855 0.00001 0.00018 0.00005 0.00023 1.88878 A2 1.89888 0.00003 0.00003 0.00003 0.00006 1.89894 A3 1.92390 -0.00004 0.00034 -0.00099 -0.00066 1.92325 A4 1.89972 -0.00004 0.00013 -0.00038 -0.00025 1.89947 A5 1.92547 0.00012 -0.00031 0.00113 0.00082 1.92629 A6 1.92658 -0.00008 -0.00035 0.00015 -0.00021 1.92637 A7 1.91768 -0.00017 0.00047 0.00035 0.00083 1.91851 A8 1.99808 0.00093 0.00112 0.00084 0.00196 2.00004 A9 1.82270 -0.00042 -0.00076 -0.00127 -0.00203 1.82067 A10 1.91068 -0.00019 0.00054 -0.00011 0.00043 1.91111 A11 1.88413 0.00028 -0.00085 0.00182 0.00097 1.88510 A12 1.92609 -0.00045 -0.00071 -0.00159 -0.00230 1.92379 A13 1.87970 -0.00028 -0.00106 -0.00063 -0.00169 1.87801 A14 1.92233 -0.00014 0.00063 -0.00013 0.00050 1.92283 A15 2.01430 0.00051 0.00075 -0.00015 0.00059 2.01489 A16 1.87392 0.00009 0.00006 -0.00024 -0.00018 1.87374 A17 1.86223 -0.00021 -0.00111 0.00013 -0.00098 1.86125 A18 1.90542 0.00001 0.00059 0.00100 0.00159 1.90701 A19 1.92608 0.00000 -0.00009 0.00166 0.00157 1.92765 A20 1.97870 -0.00029 -0.00020 -0.00092 -0.00112 1.97758 A21 1.94505 0.00069 0.00104 -0.00035 0.00069 1.94574 A22 1.92702 0.00024 -0.00025 0.00161 0.00136 1.92838 A23 1.76498 -0.00003 0.00038 -0.00039 -0.00001 1.76497 A24 1.91052 -0.00059 -0.00083 -0.00152 -0.00235 1.90817 A25 1.91110 -0.00001 -0.00027 0.00044 0.00017 1.91127 A26 1.92664 0.00002 -0.00028 0.00064 0.00037 1.92701 A27 1.93357 -0.00013 -0.00013 -0.00053 -0.00066 1.93292 A28 1.89670 0.00001 0.00021 -0.00012 0.00010 1.89680 A29 1.89487 0.00007 0.00019 -0.00001 0.00018 1.89505 A30 1.90027 0.00003 0.00028 -0.00043 -0.00015 1.90012 A31 1.89524 -0.00072 -0.00100 -0.00124 -0.00224 1.89300 A32 1.76603 -0.00047 -0.00148 -0.00071 -0.00219 1.76383 A33 1.96878 -0.00134 -0.00073 -0.00299 -0.00372 1.96506 D1 -1.07445 -0.00001 0.00064 0.00503 0.00567 -1.06878 D2 1.08365 0.00028 0.00256 0.00578 0.00834 1.09199 D3 -3.09138 -0.00003 0.00180 0.00343 0.00523 -3.08615 D4 3.12405 -0.00007 0.00040 0.00488 0.00528 3.12933 D5 -1.00104 0.00023 0.00232 0.00563 0.00795 -0.99308 D6 1.10713 -0.00009 0.00156 0.00328 0.00484 1.11197 D7 1.02377 -0.00005 0.00066 0.00453 0.00519 1.02897 D8 -3.10131 0.00025 0.00259 0.00527 0.00786 -3.09345 D9 -0.99315 -0.00007 0.00183 0.00293 0.00475 -0.98840 D10 2.80115 -0.00022 -0.00904 0.00336 -0.00567 2.79548 D11 0.76271 -0.00009 -0.00885 0.00409 -0.00476 0.75795 D12 -1.40429 -0.00038 -0.01074 0.00297 -0.00777 -1.41206 D13 -1.32019 0.00009 -0.00716 0.00435 -0.00281 -1.32299 D14 2.92456 0.00022 -0.00697 0.00507 -0.00189 2.92266 D15 0.75756 -0.00007 -0.00886 0.00396 -0.00490 0.75265 D16 0.75117 0.00003 -0.00829 0.00555 -0.00274 0.74842 D17 -1.28727 0.00016 -0.00810 0.00627 -0.00183 -1.28910 D18 2.82891 -0.00013 -0.01000 0.00516 -0.00484 2.82407 D19 2.97463 -0.00023 -0.00165 0.00610 0.00445 2.97908 D20 0.93437 0.00004 -0.00143 0.00550 0.00407 0.93844 D21 -1.15312 0.00037 -0.00116 0.00545 0.00430 -1.14882 D22 -0.79585 0.00015 0.00692 0.00514 0.01205 -0.78380 D23 -2.96775 0.00004 0.00746 0.00241 0.00987 -2.95788 D24 1.15057 0.00050 0.00790 0.00542 0.01332 1.16388 D25 1.29152 -0.00005 0.00524 0.00433 0.00957 1.30109 D26 -0.88038 -0.00016 0.00578 0.00161 0.00739 -0.87299 D27 -3.04525 0.00030 0.00623 0.00461 0.01084 -3.03441 D28 -2.97167 -0.00005 0.00502 0.00461 0.00963 -2.96204 D29 1.13962 -0.00016 0.00556 0.00189 0.00745 1.14707 D30 -1.02525 0.00029 0.00600 0.00489 0.01090 -1.01436 D31 1.09857 -0.00009 -0.00116 0.00190 0.00074 1.09931 D32 -0.98885 -0.00012 -0.00108 0.00137 0.00029 -0.98856 D33 -3.09515 -0.00009 -0.00117 0.00184 0.00066 -3.09449 D34 -1.07281 -0.00007 -0.00070 -0.00085 -0.00155 -1.07437 D35 3.12295 -0.00009 -0.00063 -0.00138 -0.00201 3.12094 D36 1.01665 -0.00007 -0.00072 -0.00092 -0.00163 1.01502 D37 -3.00106 0.00016 -0.00058 -0.00042 -0.00099 -3.00205 D38 1.19471 0.00013 -0.00051 -0.00095 -0.00145 1.19326 D39 -0.91159 0.00015 -0.00060 -0.00048 -0.00107 -0.91267 D40 1.09210 -0.00001 0.00814 0.00387 0.01201 1.10411 D41 3.13878 0.00026 0.00868 0.00543 0.01411 -3.13030 D42 -1.11079 0.00029 0.00826 0.00646 0.01471 -1.09608 D43 -1.92054 0.00009 -0.01625 0.03936 0.02311 -1.89743 Item Value Threshold Converged? Maximum Force 0.001813 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.046917 0.001800 NO RMS Displacement 0.011937 0.001200 NO Predicted change in Energy=-2.864401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.045136 2.203996 0.573753 2 6 0 0.961806 1.886253 0.083140 3 1 0 0.886586 2.136936 -0.974860 4 1 0 1.798591 2.432669 0.515149 5 6 0 1.159214 0.392801 0.259037 6 1 0 1.246456 0.150398 1.324953 7 6 0 0.069507 -0.471270 -0.372812 8 1 0 0.476648 -1.474151 -0.500277 9 1 0 -0.182117 -0.093427 -1.365361 10 6 0 -1.201107 -0.618591 0.443762 11 1 0 -0.961205 -0.819156 1.489414 12 6 0 -2.141450 -1.675720 -0.096549 13 1 0 -1.658380 -2.650664 -0.049186 14 1 0 -2.396408 -1.462921 -1.133375 15 1 0 -3.057583 -1.713587 0.490725 16 8 0 2.417304 0.128422 -0.357537 17 8 0 2.795273 -1.212008 -0.055108 18 1 0 3.519704 -1.065052 0.560485 19 8 0 -1.917487 0.656171 0.557244 20 8 0 -2.326366 1.102791 -0.591979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087173 0.000000 3 H 1.763728 1.089892 0.000000 4 H 1.769274 1.088766 1.771818 0.000000 5 C 2.149569 1.516677 2.153796 2.153012 0.000000 6 H 2.494942 2.153211 3.060225 2.483827 1.096607 7 C 2.837892 2.561641 2.798717 3.494434 1.527518 8 H 3.855971 3.445006 3.665137 4.247572 2.127901 9 H 3.014957 2.706631 2.503825 3.720307 2.162003 10 C 3.088207 3.329037 3.736827 4.279424 2.574520 11 H 3.315209 3.604833 4.269129 4.374932 2.734748 12 C 4.503628 4.727593 4.947401 5.725116 3.911471 13 H 5.182446 5.240849 5.500440 6.173281 4.158908 14 H 4.724585 4.896374 4.874643 5.957455 4.245582 15 H 4.998121 5.411142 5.703589 6.385488 4.719314 16 O 3.286714 2.324358 2.599676 2.540461 1.425781 17 O 4.430328 3.602768 3.962885 3.821288 2.313177 18 H 4.770689 3.934577 4.420783 3.898505 2.790720 19 O 2.499585 3.166734 3.521765 4.119096 3.102318 20 O 2.862797 3.446981 3.396927 4.473207 3.657538 6 7 8 9 10 6 H 0.000000 7 C 2.157333 0.000000 8 H 2.561880 1.089854 0.000000 9 H 3.055824 1.091436 1.757481 0.000000 10 C 2.712638 1.517549 2.106668 2.141743 0.000000 11 H 2.416785 2.156683 2.540730 3.046868 1.091407 12 C 4.102839 2.532855 2.656701 2.820022 1.514497 13 H 4.262896 2.800015 2.479114 3.232821 2.140424 14 H 4.681521 2.764519 2.942004 2.613889 2.151511 15 H 4.763940 3.473865 3.678342 3.786592 2.155858 16 O 2.049913 2.423224 2.520866 2.796769 3.780609 17 O 2.481845 2.842433 2.375482 3.439889 4.070880 18 H 2.688752 3.623186 3.248503 4.284439 4.743311 19 O 3.294802 2.466632 3.374686 2.696260 1.466663 20 O 4.164942 2.875050 3.808665 2.574270 2.302634 11 12 13 14 15 11 H 0.000000 12 C 2.154521 0.000000 13 H 2.491539 1.089090 0.000000 14 H 3.058311 1.088713 1.769431 0.000000 15 H 2.488410 1.088863 1.768442 1.771352 0.000000 16 O 3.965282 4.909713 4.942631 5.128950 5.838402 17 O 4.080565 4.958626 4.680255 5.308405 5.899613 18 H 4.582786 5.731777 5.449625 6.166672 6.609551 19 O 1.989977 2.432144 3.371951 2.752837 2.630589 20 O 3.144796 2.828386 3.850877 2.623145 3.104659 16 17 18 19 20 16 O 0.000000 17 O 1.425159 0.000000 18 H 1.866127 0.961952 0.000000 19 O 4.461587 5.106385 5.703128 0.000000 20 O 4.848378 5.646035 6.340682 1.298986 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.036277 2.205263 0.572528 2 6 0 0.956206 1.883606 0.090644 3 1 0 0.889440 2.128743 -0.969222 4 1 0 1.790460 2.431135 0.526124 5 6 0 1.150088 0.390836 0.276001 6 1 0 1.228826 0.154005 1.343830 7 6 0 0.063984 -0.475052 -0.359553 8 1 0 0.470625 -1.479175 -0.478553 9 1 0 -0.179496 -0.102159 -1.355998 10 6 0 -1.213047 -0.616211 0.448049 11 1 0 -0.981438 -0.811529 1.496560 12 6 0 -2.150773 -1.674877 -0.093800 13 1 0 -1.669500 -2.650237 -0.037548 14 1 0 -2.397489 -1.467256 -1.133666 15 1 0 -3.071422 -1.708310 0.486641 16 8 0 2.412467 0.121387 -0.329512 17 8 0 2.786159 -1.217943 -0.017061 18 1 0 3.506077 -1.068728 0.603265 19 8 0 -1.928416 0.660153 0.549252 20 8 0 -2.327848 1.101208 -0.605429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6100740 0.9560347 0.7564746 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.4769165425 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 = 497.4649137416 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000876 -0.000332 0.000429 Ang= 0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864764779 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000075255 -0.000006503 0.000046084 2 6 -0.000015587 -0.000063669 -0.000020866 3 1 -0.000009728 -0.000021658 0.000028560 4 1 0.000032110 -0.000024045 -0.000008140 5 6 -0.000476523 0.000160598 -0.000118651 6 1 -0.000001745 0.000022412 0.000060579 7 6 -0.000058920 -0.000068973 -0.000002998 8 1 0.000014721 0.000038085 0.000027012 9 1 0.000000772 0.000053163 0.000060184 10 6 0.000048154 -0.000003431 -0.000136086 11 1 -0.000025988 -0.000018234 -0.000025151 12 6 0.000078805 -0.000082551 -0.000020574 13 1 0.000013399 -0.000012033 0.000009739 14 1 0.000040493 0.000035801 0.000049025 15 1 -0.000000914 0.000034591 0.000027237 16 8 0.000081168 -0.000096027 -0.000039135 17 8 0.000114931 -0.000018918 -0.000079490 18 1 0.000220379 -0.000108131 0.000093149 19 8 0.000226539 -0.000085317 0.000729934 20 8 -0.000206811 0.000264840 -0.000680412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729934 RMS 0.000164361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758058 RMS 0.000132769 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.50D-05 DEPred=-2.86D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 7.6475D-01 1.5690D-01 Trust test= 8.74D-01 RLast= 5.23D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00258 0.00397 0.00449 0.00460 0.00526 Eigenvalues --- 0.00720 0.01202 0.03536 0.04010 0.04203 Eigenvalues --- 0.04688 0.04833 0.04984 0.05651 0.05662 Eigenvalues --- 0.05715 0.05792 0.07791 0.07845 0.08719 Eigenvalues --- 0.12518 0.15256 0.15996 0.16000 0.16000 Eigenvalues --- 0.16003 0.16084 0.16199 0.16848 0.18155 Eigenvalues --- 0.19823 0.20736 0.23421 0.25379 0.26973 Eigenvalues --- 0.29065 0.29752 0.30662 0.32200 0.33458 Eigenvalues --- 0.34066 0.34105 0.34172 0.34179 0.34216 Eigenvalues --- 0.34246 0.34307 0.34453 0.34836 0.35461 Eigenvalues --- 0.37614 0.41863 0.50917 0.57853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.93536039D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85714 0.12086 0.02199 Iteration 1 RMS(Cart)= 0.00612605 RMS(Int)= 0.00003260 Iteration 2 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05446 0.00008 -0.00013 0.00041 0.00028 2.05474 R2 2.05960 -0.00003 -0.00015 0.00022 0.00007 2.05967 R3 2.05747 0.00001 -0.00016 0.00034 0.00018 2.05765 R4 2.86610 -0.00011 -0.00010 -0.00015 -0.00025 2.86586 R5 2.07229 0.00005 -0.00022 0.00055 0.00033 2.07262 R6 2.88659 -0.00020 -0.00014 -0.00030 -0.00044 2.88615 R7 2.69434 0.00042 -0.00009 0.00105 0.00096 2.69529 R8 2.05952 -0.00003 -0.00017 0.00027 0.00010 2.05962 R9 2.06252 -0.00004 -0.00017 0.00024 0.00007 2.06259 R10 2.86775 -0.00018 -0.00021 -0.00012 -0.00033 2.86742 R11 2.06246 -0.00003 -0.00012 0.00017 0.00005 2.06251 R12 2.86199 -0.00009 -0.00021 0.00006 -0.00016 2.86183 R13 2.77159 0.00015 0.00004 0.00029 0.00033 2.77193 R14 2.05808 0.00002 -0.00015 0.00034 0.00019 2.05828 R15 2.05737 -0.00005 -0.00018 0.00025 0.00007 2.05744 R16 2.05765 0.00001 -0.00014 0.00032 0.00017 2.05783 R17 2.69316 0.00021 0.00011 0.00042 0.00053 2.69369 R18 1.81783 0.00021 -0.00036 0.00106 0.00070 1.81853 R19 2.45473 0.00076 -0.00032 0.00180 0.00148 2.45620 A1 1.88878 0.00002 -0.00002 0.00015 0.00013 1.88892 A2 1.89894 0.00004 -0.00001 0.00026 0.00025 1.89919 A3 1.92325 -0.00004 0.00012 -0.00041 -0.00029 1.92296 A4 1.89947 0.00002 0.00005 0.00001 0.00006 1.89953 A5 1.92629 -0.00001 -0.00014 0.00023 0.00009 1.92638 A6 1.92637 -0.00003 0.00000 -0.00023 -0.00023 1.92614 A7 1.91851 0.00000 -0.00008 -0.00030 -0.00038 1.91813 A8 2.00004 -0.00016 -0.00019 -0.00009 -0.00028 1.99976 A9 1.82067 0.00002 0.00023 -0.00051 -0.00029 1.82039 A10 1.91111 0.00006 -0.00002 0.00036 0.00035 1.91146 A11 1.88510 -0.00004 -0.00021 0.00052 0.00031 1.88541 A12 1.92379 0.00011 0.00027 0.00003 0.00030 1.92409 A13 1.87801 0.00005 0.00015 -0.00004 0.00011 1.87812 A14 1.92283 0.00003 -0.00002 -0.00035 -0.00037 1.92246 A15 2.01489 -0.00019 -0.00002 -0.00071 -0.00073 2.01416 A16 1.87374 0.00000 0.00003 0.00053 0.00056 1.87429 A17 1.86125 0.00010 0.00005 0.00060 0.00065 1.86190 A18 1.90701 0.00004 -0.00018 0.00010 -0.00008 1.90693 A19 1.92765 0.00005 -0.00023 0.00066 0.00042 1.92807 A20 1.97758 -0.00003 0.00014 -0.00045 -0.00031 1.97727 A21 1.94574 -0.00010 -0.00001 -0.00016 -0.00017 1.94557 A22 1.92838 -0.00004 -0.00021 0.00015 -0.00007 1.92831 A23 1.76497 -0.00002 0.00003 -0.00012 -0.00009 1.76488 A24 1.90817 0.00014 0.00027 -0.00003 0.00023 1.90840 A25 1.91127 0.00001 -0.00005 0.00016 0.00012 1.91139 A26 1.92701 -0.00007 -0.00008 -0.00025 -0.00032 1.92668 A27 1.93292 -0.00005 0.00008 -0.00048 -0.00040 1.93252 A28 1.89680 0.00003 0.00000 0.00025 0.00025 1.89705 A29 1.89505 0.00003 -0.00001 0.00024 0.00023 1.89529 A30 1.90012 0.00005 0.00004 0.00010 0.00014 1.90027 A31 1.89300 0.00064 0.00024 0.00136 0.00160 1.89459 A32 1.76383 0.00026 0.00019 0.00062 0.00081 1.76464 A33 1.96506 -0.00003 0.00047 -0.00137 -0.00090 1.96416 D1 -1.06878 0.00001 -0.00076 0.00362 0.00287 -1.06592 D2 1.09199 -0.00003 -0.00098 0.00380 0.00282 1.09480 D3 -3.08615 0.00004 -0.00060 0.00343 0.00283 -3.08331 D4 3.12933 0.00001 -0.00072 0.00355 0.00283 3.13216 D5 -0.99308 -0.00003 -0.00094 0.00372 0.00278 -0.99031 D6 1.11197 0.00004 -0.00056 0.00336 0.00279 1.11476 D7 1.02897 0.00001 -0.00069 0.00353 0.00284 1.03181 D8 -3.09345 -0.00003 -0.00091 0.00371 0.00280 -3.09066 D9 -0.98840 0.00004 -0.00053 0.00334 0.00281 -0.98559 D10 2.79548 0.00004 0.00007 0.00459 0.00465 2.80013 D11 0.75795 0.00000 -0.00005 0.00417 0.00412 0.76208 D12 -1.41206 0.00008 0.00022 0.00488 0.00510 -1.40696 D13 -1.32299 -0.00002 -0.00019 0.00441 0.00422 -1.31877 D14 2.92266 -0.00006 -0.00030 0.00399 0.00369 2.92635 D15 0.75265 0.00001 -0.00003 0.00470 0.00467 0.75732 D16 0.74842 0.00004 -0.00029 0.00528 0.00499 0.75342 D17 -1.28910 0.00000 -0.00041 0.00487 0.00446 -1.28464 D18 2.82407 0.00007 -0.00013 0.00557 0.00544 2.82951 D19 2.97908 -0.00001 -0.00077 -0.00147 -0.00224 2.97684 D20 0.93844 0.00000 -0.00070 -0.00111 -0.00181 0.93663 D21 -1.14882 -0.00012 -0.00071 -0.00188 -0.00259 -1.15141 D22 -0.78380 -0.00003 -0.00115 0.00170 0.00055 -0.78325 D23 -2.95788 0.00001 -0.00079 0.00133 0.00054 -2.95734 D24 1.16388 -0.00008 -0.00125 0.00184 0.00059 1.16448 D25 1.30109 -0.00002 -0.00094 0.00164 0.00071 1.30180 D26 -0.87299 0.00002 -0.00058 0.00128 0.00070 -0.87229 D27 -3.03441 -0.00007 -0.00103 0.00179 0.00075 -3.03366 D28 -2.96204 0.00004 -0.00096 0.00263 0.00166 -2.96038 D29 1.14707 0.00008 -0.00061 0.00226 0.00165 1.14872 D30 -1.01436 0.00000 -0.00106 0.00277 0.00171 -1.01265 D31 1.09931 0.00002 -0.00020 0.00060 0.00040 1.09971 D32 -0.98856 0.00001 -0.00013 0.00035 0.00022 -0.98834 D33 -3.09449 0.00003 -0.00019 0.00070 0.00051 -3.09397 D34 -1.07437 0.00001 0.00016 -0.00004 0.00012 -1.07425 D35 3.12094 0.00000 0.00024 -0.00030 -0.00006 3.12088 D36 1.01502 0.00002 0.00017 0.00006 0.00024 1.01525 D37 -3.00205 -0.00002 0.00009 0.00004 0.00013 -3.00192 D38 1.19326 -0.00003 0.00017 -0.00021 -0.00005 1.19321 D39 -0.91267 -0.00001 0.00010 0.00014 0.00025 -0.91242 D40 1.10411 -0.00003 -0.00104 0.00044 -0.00060 1.10350 D41 -3.13030 -0.00002 -0.00130 0.00107 -0.00023 -3.13053 D42 -1.09608 -0.00002 -0.00142 0.00116 -0.00026 -1.09634 D43 -1.89743 -0.00013 -0.00464 -0.01298 -0.01762 -1.91506 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.031206 0.001800 NO RMS Displacement 0.006125 0.001200 NO Predicted change in Energy=-3.811845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.043693 2.200425 0.580695 2 6 0 0.959184 1.884063 0.086669 3 1 0 0.880291 2.135569 -0.970907 4 1 0 1.797102 2.430697 0.516442 5 6 0 1.158401 0.390778 0.260801 6 1 0 1.246402 0.147660 1.326673 7 6 0 0.069333 -0.473377 -0.371468 8 1 0 0.475647 -1.477012 -0.496047 9 1 0 -0.179927 -0.096714 -1.365105 10 6 0 -1.202805 -0.616576 0.443138 11 1 0 -0.965509 -0.814177 1.489975 12 6 0 -2.143108 -1.674269 -0.095907 13 1 0 -1.661375 -2.649775 -0.044321 14 1 0 -2.395357 -1.464123 -1.133975 15 1 0 -3.060619 -1.708751 0.489590 16 8 0 2.416968 0.128849 -0.357016 17 8 0 2.800416 -1.210441 -0.055102 18 1 0 3.536218 -1.061362 0.546927 19 8 0 -1.917773 0.659658 0.551145 20 8 0 -2.323060 1.102768 -0.601586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087323 0.000000 3 H 1.763965 1.089929 0.000000 4 H 1.769632 1.088862 1.771962 0.000000 5 C 2.149356 1.516546 2.153774 2.152803 0.000000 6 H 2.493358 2.152951 3.060178 2.484351 1.096784 7 C 2.838396 2.561104 2.797066 3.493883 1.527284 8 H 3.856100 3.445315 3.666056 4.247537 2.127818 9 H 3.018773 2.707157 2.502507 3.719767 2.161559 10 C 3.083533 3.324826 3.730029 4.276762 2.573579 11 H 3.306524 3.599196 4.261914 4.371384 2.733822 12 C 4.500349 4.724329 4.941804 5.722847 3.910450 13 H 5.179029 5.238338 5.497103 6.171444 4.158028 14 H 4.724190 4.894208 4.869728 5.955688 4.244438 15 H 4.992666 5.406430 5.695842 6.382257 4.718103 16 O 3.286817 2.324386 2.600993 2.538832 1.426287 17 O 4.431452 3.603635 3.965017 3.819841 2.315147 18 H 4.778925 3.940618 4.424718 3.901272 2.800819 19 O 2.494431 3.160979 3.510572 4.115590 3.101523 20 O 2.864291 3.443435 3.385932 4.470920 3.656667 6 7 8 9 10 6 H 0.000000 7 C 2.157513 0.000000 8 H 2.560455 1.089905 0.000000 9 H 3.056108 1.091476 1.757914 0.000000 10 C 2.713542 1.517375 2.107041 2.141560 0.000000 11 H 2.417509 2.156852 2.541765 3.046862 1.091431 12 C 4.102674 2.532384 2.656483 2.820216 1.514415 13 H 4.261506 2.799836 2.479172 3.233772 2.140514 14 H 4.681351 2.763638 2.941052 2.613687 2.151232 15 H 4.764179 3.473351 3.678364 3.786415 2.155568 16 O 2.050705 2.423690 2.523261 2.794814 3.781358 17 O 2.483687 2.846430 2.381185 3.440775 4.077585 18 H 2.704255 3.634345 3.260008 4.289072 4.760982 19 O 3.297816 2.466491 3.374972 2.695222 1.466840 20 O 4.167910 2.874149 3.807777 2.571913 2.302729 11 12 13 14 15 11 H 0.000000 12 C 2.154419 0.000000 13 H 2.491529 1.089193 0.000000 14 H 3.058105 1.088749 1.769702 0.000000 15 H 2.488076 1.088955 1.768749 1.771546 0.000000 16 O 3.967597 4.910571 4.944837 5.128324 5.839305 17 O 4.089802 4.965403 4.688216 5.312662 5.907346 18 H 4.606081 5.748359 5.466955 6.178287 6.628775 19 O 1.990075 2.432421 3.372339 2.752846 2.630446 20 O 3.145194 2.828432 3.850967 2.622517 3.104721 16 17 18 19 20 16 O 0.000000 17 O 1.425441 0.000000 18 H 1.867199 0.962324 0.000000 19 O 4.460549 5.111371 5.719086 0.000000 20 O 4.845224 5.647971 6.350879 1.299766 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.033314 2.201269 0.581075 2 6 0 0.951861 1.881853 0.094746 3 1 0 0.880159 2.128066 -0.964585 4 1 0 1.787261 2.430131 0.527317 5 6 0 1.148945 0.389342 0.277726 6 1 0 1.229704 0.151553 1.345372 7 6 0 0.063539 -0.477321 -0.357401 8 1 0 0.470018 -1.481822 -0.474214 9 1 0 -0.178870 -0.105523 -1.354559 10 6 0 -1.214077 -0.615621 0.449444 11 1 0 -0.983868 -0.808082 1.498818 12 6 0 -2.151465 -1.675440 -0.090498 13 1 0 -1.670720 -2.650971 -0.030793 14 1 0 -2.396676 -1.470381 -1.131266 15 1 0 -3.072868 -1.706400 0.489054 16 8 0 2.411417 0.123521 -0.330383 17 8 0 2.791979 -1.214464 -0.019177 18 1 0 3.523862 -1.062802 0.586969 19 8 0 -1.928915 0.661584 0.546259 20 8 0 -2.326247 1.099119 -0.611360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6125439 0.9552089 0.7563129 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.4356931326 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 = 497.4236912670 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000231 0.000008 -0.000357 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864767896 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040405 -0.000002045 -0.000015893 2 6 0.000007805 0.000047804 -0.000013026 3 1 -0.000016237 -0.000001291 0.000057973 4 1 -0.000036656 -0.000041929 -0.000021750 5 6 -0.000038272 -0.000025091 0.000036825 6 1 0.000038567 -0.000019449 -0.000103009 7 6 0.000095393 -0.000048923 0.000033185 8 1 -0.000011425 0.000037092 0.000003005 9 1 0.000014544 -0.000018759 0.000069483 10 6 -0.000010772 0.000004143 -0.000037932 11 1 0.000000555 -0.000014089 -0.000040742 12 6 -0.000020498 -0.000071320 0.000020630 13 1 -0.000023371 0.000057134 0.000007171 14 1 0.000029770 -0.000003287 0.000070257 15 1 0.000031739 -0.000006770 -0.000029389 16 8 0.000068409 0.000051189 0.000024273 17 8 0.000045603 -0.000025957 0.000124653 18 1 -0.000194950 0.000035676 -0.000133962 19 8 0.000013647 -0.000049200 -0.000037656 20 8 -0.000034257 0.000095073 -0.000014096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194950 RMS 0.000052575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284110 RMS 0.000054795 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= -3.12D-06 DEPred=-3.81D-06 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 7.6475D-01 7.4287D-02 Trust test= 8.18D-01 RLast= 2.48D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00388 0.00444 0.00459 0.00536 Eigenvalues --- 0.00732 0.01243 0.03518 0.04055 0.04215 Eigenvalues --- 0.04701 0.04817 0.05149 0.05655 0.05665 Eigenvalues --- 0.05716 0.05795 0.07826 0.07839 0.08697 Eigenvalues --- 0.12508 0.15638 0.15891 0.16000 0.16001 Eigenvalues --- 0.16008 0.16090 0.16205 0.16974 0.18089 Eigenvalues --- 0.19884 0.20758 0.24245 0.26760 0.28020 Eigenvalues --- 0.29005 0.29771 0.30813 0.32935 0.33522 Eigenvalues --- 0.34074 0.34106 0.34171 0.34195 0.34215 Eigenvalues --- 0.34247 0.34309 0.34702 0.35262 0.35929 Eigenvalues --- 0.37216 0.43799 0.53325 0.55524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.13737288D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84024 0.15262 0.01465 -0.00751 Iteration 1 RMS(Cart)= 0.00332063 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05474 -0.00004 -0.00004 0.00001 -0.00003 2.05471 R2 2.05967 -0.00006 -0.00001 -0.00009 -0.00010 2.05957 R3 2.05765 -0.00006 -0.00003 -0.00005 -0.00008 2.05757 R4 2.86586 0.00000 0.00005 -0.00006 -0.00001 2.86585 R5 2.07262 -0.00009 -0.00005 -0.00007 -0.00012 2.07250 R6 2.88615 -0.00007 0.00008 -0.00032 -0.00024 2.88591 R7 2.69529 -0.00009 -0.00015 0.00018 0.00003 2.69532 R8 2.05962 -0.00004 -0.00001 -0.00004 -0.00005 2.05957 R9 2.06259 -0.00007 -0.00001 -0.00013 -0.00014 2.06245 R10 2.86742 -0.00002 0.00006 -0.00013 -0.00007 2.86735 R11 2.06251 -0.00004 0.00000 -0.00006 -0.00006 2.06245 R12 2.86183 -0.00002 0.00005 -0.00008 -0.00003 2.86180 R13 2.77193 0.00005 -0.00006 0.00023 0.00017 2.77209 R14 2.05828 -0.00006 -0.00003 -0.00006 -0.00009 2.05819 R15 2.05744 -0.00007 -0.00001 -0.00013 -0.00014 2.05729 R16 2.05783 -0.00004 -0.00003 -0.00002 -0.00004 2.05778 R17 2.69369 -0.00005 -0.00013 0.00003 -0.00010 2.69360 R18 1.81853 -0.00023 -0.00011 -0.00005 -0.00016 1.81837 R19 2.45620 0.00006 -0.00026 0.00066 0.00040 2.45660 A1 1.88892 -0.00002 -0.00003 -0.00002 -0.00004 1.88887 A2 1.89919 0.00000 -0.00004 0.00005 0.00001 1.89921 A3 1.92296 0.00001 0.00004 -0.00003 0.00001 1.92297 A4 1.89953 0.00000 -0.00001 0.00005 0.00004 1.89957 A5 1.92638 0.00002 -0.00001 0.00019 0.00018 1.92655 A6 1.92614 -0.00003 0.00005 -0.00024 -0.00020 1.92595 A7 1.91813 -0.00001 0.00004 0.00009 0.00013 1.91826 A8 1.99976 0.00006 0.00000 0.00043 0.00043 2.00019 A9 1.82039 0.00003 0.00008 0.00008 0.00016 1.82054 A10 1.91146 -0.00001 -0.00007 0.00002 -0.00005 1.91141 A11 1.88541 -0.00001 -0.00003 -0.00040 -0.00043 1.88498 A12 1.92409 -0.00006 -0.00001 -0.00027 -0.00028 1.92381 A13 1.87812 -0.00002 0.00002 -0.00008 -0.00006 1.87806 A14 1.92246 -0.00001 0.00004 -0.00018 -0.00015 1.92231 A15 2.01416 0.00004 0.00009 -0.00002 0.00007 2.01423 A16 1.87429 0.00001 -0.00009 0.00019 0.00010 1.87439 A17 1.86190 0.00000 -0.00007 0.00030 0.00023 1.86213 A18 1.90693 -0.00003 -0.00001 -0.00016 -0.00018 1.90675 A19 1.92807 -0.00001 -0.00008 -0.00006 -0.00014 1.92793 A20 1.97727 0.00003 0.00006 0.00003 0.00009 1.97736 A21 1.94557 -0.00002 -0.00001 0.00014 0.00013 1.94570 A22 1.92831 -0.00003 0.00001 -0.00043 -0.00042 1.92789 A23 1.76488 0.00000 0.00000 0.00000 0.00000 1.76488 A24 1.90840 0.00003 0.00000 0.00033 0.00033 1.90874 A25 1.91139 -0.00001 -0.00001 -0.00002 -0.00003 1.91136 A26 1.92668 -0.00002 0.00006 -0.00026 -0.00020 1.92649 A27 1.93252 0.00002 0.00007 -0.00002 0.00005 1.93257 A28 1.89705 0.00001 -0.00005 0.00014 0.00009 1.89714 A29 1.89529 0.00000 -0.00004 0.00008 0.00003 1.89532 A30 1.90027 0.00000 -0.00003 0.00009 0.00006 1.90032 A31 1.89459 -0.00028 -0.00021 -0.00026 -0.00047 1.89412 A32 1.76464 -0.00013 -0.00007 -0.00028 -0.00035 1.76429 A33 1.96416 0.00020 0.00019 0.00034 0.00053 1.96469 D1 -1.06592 0.00000 -0.00052 0.00245 0.00193 -1.06399 D2 1.09480 0.00002 -0.00058 0.00286 0.00228 1.09708 D3 -3.08331 0.00000 -0.00054 0.00283 0.00229 -3.08103 D4 3.13216 0.00000 -0.00050 0.00236 0.00186 3.13402 D5 -0.99031 0.00002 -0.00057 0.00278 0.00222 -0.98809 D6 1.11476 0.00000 -0.00053 0.00275 0.00222 1.11698 D7 1.03181 -0.00001 -0.00051 0.00234 0.00183 1.03364 D8 -3.09066 0.00002 -0.00058 0.00276 0.00218 -3.08848 D9 -0.98559 0.00000 -0.00053 0.00272 0.00218 -0.98340 D10 2.80013 0.00000 -0.00045 0.00401 0.00356 2.80370 D11 0.76208 0.00001 -0.00038 0.00393 0.00356 0.76564 D12 -1.40696 0.00002 -0.00046 0.00432 0.00386 -1.40310 D13 -1.31877 0.00003 -0.00045 0.00446 0.00401 -1.31477 D14 2.92635 0.00004 -0.00038 0.00438 0.00400 2.93036 D15 0.75732 0.00005 -0.00046 0.00477 0.00431 0.76163 D16 0.75342 -0.00003 -0.00054 0.00383 0.00328 0.75670 D17 -1.28464 -0.00002 -0.00047 0.00375 0.00327 -1.28137 D18 2.82951 -0.00001 -0.00055 0.00413 0.00358 2.83309 D19 2.97684 0.00001 0.00037 0.00103 0.00140 2.97824 D20 0.93663 0.00001 0.00030 0.00107 0.00137 0.93801 D21 -1.15141 0.00007 0.00042 0.00144 0.00186 -1.14955 D22 -0.78325 0.00000 -0.00037 0.00172 0.00135 -0.78190 D23 -2.95734 0.00003 -0.00037 0.00232 0.00196 -2.95538 D24 1.16448 -0.00001 -0.00041 0.00176 0.00135 1.16582 D25 1.30180 0.00000 -0.00033 0.00182 0.00149 1.30328 D26 -0.87229 0.00003 -0.00033 0.00242 0.00209 -0.87020 D27 -3.03366 -0.00001 -0.00037 0.00185 0.00148 -3.03218 D28 -2.96038 0.00000 -0.00048 0.00212 0.00164 -2.95874 D29 1.14872 0.00003 -0.00047 0.00272 0.00224 1.15096 D30 -1.01265 -0.00001 -0.00052 0.00215 0.00163 -1.01101 D31 1.09971 -0.00001 -0.00004 0.00021 0.00018 1.09989 D32 -0.98834 0.00000 -0.00001 0.00022 0.00021 -0.98813 D33 -3.09397 -0.00001 -0.00005 0.00029 0.00024 -3.09374 D34 -1.07425 0.00001 0.00001 0.00062 0.00063 -1.07362 D35 3.12088 0.00001 0.00004 0.00062 0.00066 3.12154 D36 1.01525 0.00001 -0.00001 0.00069 0.00069 1.01594 D37 -3.00192 0.00000 0.00000 0.00067 0.00067 -3.00125 D38 1.19321 0.00001 0.00003 0.00067 0.00070 1.19391 D39 -0.91242 0.00000 -0.00002 0.00074 0.00073 -0.91169 D40 1.10350 0.00000 -0.00022 -0.00146 -0.00168 1.10183 D41 -3.13053 -0.00001 -0.00031 -0.00148 -0.00179 -3.13231 D42 -1.09634 -0.00003 -0.00030 -0.00184 -0.00213 -1.09847 D43 -1.91506 0.00003 0.00311 -0.00034 0.00277 -1.91228 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.012671 0.001800 NO RMS Displacement 0.003321 0.001200 NO Predicted change in Energy=-7.584415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.044490 2.199417 0.586906 2 6 0 0.958431 1.883943 0.089489 3 1 0 0.876021 2.136897 -0.967419 4 1 0 1.797598 2.430118 0.517298 5 6 0 1.158692 0.390515 0.261134 6 1 0 1.248324 0.145747 1.326430 7 6 0 0.069858 -0.473769 -0.371050 8 1 0 0.475802 -1.477727 -0.493969 9 1 0 -0.178132 -0.098109 -1.365301 10 6 0 -1.203301 -0.615015 0.442236 11 1 0 -0.967211 -0.809902 1.489821 12 6 0 -2.142492 -1.674718 -0.094746 13 1 0 -1.660525 -2.649846 -0.039327 14 1 0 -2.393153 -1.467843 -1.133775 15 1 0 -3.060852 -1.707610 0.489466 16 8 0 2.416759 0.130035 -0.358352 17 8 0 2.799629 -1.210161 -0.059989 18 1 0 3.534116 -1.062678 0.543898 19 8 0 -1.918713 0.661410 0.546161 20 8 0 -2.321218 1.103188 -0.608292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087307 0.000000 3 H 1.763881 1.089876 0.000000 4 H 1.769593 1.088820 1.771910 0.000000 5 C 2.149349 1.516540 2.153856 2.152626 0.000000 6 H 2.492724 2.152995 3.060233 2.484904 1.096722 7 C 2.839761 2.561341 2.796628 3.493824 1.527156 8 H 3.856904 3.445894 3.667402 4.247477 2.127640 9 H 3.023127 2.708638 2.502958 3.720164 2.161283 10 C 3.082034 3.322997 3.726087 4.275963 2.573499 11 H 3.300726 3.595250 4.256659 4.368947 2.733155 12 C 4.500717 4.723742 4.939775 5.722638 3.910199 13 H 5.178281 5.237439 5.496210 6.170452 4.157169 14 H 4.727752 4.895300 4.869222 5.956722 4.244393 15 H 4.991743 5.404986 5.692250 6.381701 4.717925 16 O 3.286869 2.324537 2.602370 2.537814 1.426304 17 O 4.431082 3.603586 3.965664 3.819549 2.314726 18 H 4.777092 3.939952 4.425701 3.900747 2.798994 19 O 2.494251 3.159287 3.504072 4.115839 3.102426 20 O 2.868238 3.442757 3.379329 4.471280 3.656991 6 7 8 9 10 6 H 0.000000 7 C 2.157317 0.000000 8 H 2.558576 1.089877 0.000000 9 H 3.056085 1.091400 1.757894 0.000000 10 C 2.714962 1.517339 2.107163 2.141343 0.000000 11 H 2.418378 2.156696 2.542381 3.046475 1.091400 12 C 4.102616 2.532413 2.655870 2.821119 1.514397 13 H 4.259347 2.799924 2.478801 3.235283 2.140442 14 H 4.681520 2.763396 2.939448 2.614593 2.151017 15 H 4.764917 3.473355 3.678031 3.786915 2.155572 16 O 2.050360 2.423362 2.524006 2.792750 3.781649 17 O 2.483383 2.844412 2.379097 3.436212 4.077974 18 H 2.701388 3.631119 3.256182 4.284416 4.759607 19 O 3.302249 2.466642 3.375127 2.694472 1.466928 20 O 4.171507 2.874078 3.807560 2.570797 2.303382 11 12 13 14 15 11 H 0.000000 12 C 2.154076 0.000000 13 H 2.490858 1.089145 0.000000 14 H 3.057687 1.088673 1.769658 0.000000 15 H 2.487956 1.088931 1.768714 1.771502 0.000000 16 O 3.968686 4.910538 4.945074 5.127353 5.839517 17 O 4.092823 4.964028 4.686800 5.308898 5.907165 18 H 4.606583 5.745114 5.462925 6.173433 6.626652 19 O 1.990128 2.432763 3.372518 2.753361 2.630580 20 O 3.145683 2.830624 3.852985 2.625167 3.106881 16 17 18 19 20 16 O 0.000000 17 O 1.425390 0.000000 18 H 1.866845 0.962239 0.000000 19 O 4.460585 5.112039 5.718902 0.000000 20 O 4.843338 5.645821 6.348500 1.299976 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.033879 2.199997 0.588501 2 6 0 0.950850 1.881517 0.098633 3 1 0 0.875399 2.129056 -0.960075 4 1 0 1.787520 2.429482 0.529033 5 6 0 1.149221 0.388896 0.279264 6 1 0 1.231843 0.149582 1.346364 7 6 0 0.064043 -0.478107 -0.355479 8 1 0 0.470250 -1.482883 -0.470596 9 1 0 -0.177325 -0.107459 -1.353234 10 6 0 -1.214415 -0.614536 0.450281 11 1 0 -0.985197 -0.804132 1.500360 12 6 0 -2.150669 -1.676537 -0.087288 13 1 0 -1.669578 -2.651601 -0.023731 14 1 0 -2.394508 -1.474902 -1.128968 15 1 0 -3.072801 -1.705968 0.491139 16 8 0 2.411126 0.124612 -0.330730 17 8 0 2.791364 -1.214213 -0.022995 18 1 0 3.522013 -1.063975 0.584857 19 8 0 -1.929820 0.662757 0.543001 20 8 0 -2.324630 1.098770 -0.616290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6114335 0.9555143 0.7565180 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.4499845075 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 = 497.4379801217 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000146 0.000046 -0.000042 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864768811 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026811 0.000000330 -0.000010312 2 6 -0.000003623 0.000009502 0.000000341 3 1 -0.000015632 0.000000487 0.000028140 4 1 -0.000018401 -0.000022234 -0.000006298 5 6 -0.000002724 -0.000009913 0.000003525 6 1 0.000000299 -0.000002947 -0.000038467 7 6 0.000027950 -0.000009354 0.000021021 8 1 -0.000024523 0.000033626 -0.000003160 9 1 0.000011711 -0.000007593 0.000015504 10 6 0.000016983 0.000017575 -0.000009718 11 1 -0.000007609 0.000020874 -0.000000119 12 6 -0.000034799 0.000013019 0.000012183 13 1 -0.000010252 0.000033478 0.000001882 14 1 0.000000223 -0.000007984 0.000007561 15 1 0.000020637 -0.000005031 -0.000021807 16 8 0.000005536 0.000028809 -0.000005771 17 8 0.000096371 -0.000004948 0.000092715 18 1 -0.000102014 -0.000011367 -0.000083054 19 8 -0.000047042 -0.000003671 -0.000158969 20 8 0.000060099 -0.000072660 0.000154802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158969 RMS 0.000042722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180619 RMS 0.000027614 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= -9.15D-07 DEPred=-7.58D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.49D-02 DXMaxT set to 4.55D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00388 0.00437 0.00459 0.00537 Eigenvalues --- 0.00742 0.01299 0.03509 0.04145 0.04345 Eigenvalues --- 0.04677 0.04850 0.05155 0.05656 0.05670 Eigenvalues --- 0.05718 0.05795 0.07824 0.07853 0.08713 Eigenvalues --- 0.12515 0.15622 0.15847 0.16000 0.16003 Eigenvalues --- 0.16041 0.16152 0.16190 0.17103 0.18480 Eigenvalues --- 0.19888 0.20782 0.24480 0.26733 0.28670 Eigenvalues --- 0.29036 0.29793 0.30811 0.32854 0.33563 Eigenvalues --- 0.34053 0.34123 0.34185 0.34193 0.34210 Eigenvalues --- 0.34247 0.34311 0.34889 0.35241 0.36866 Eigenvalues --- 0.37399 0.43657 0.52835 0.65314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.15218058D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30605 -0.26843 -0.03527 -0.00103 -0.00133 Iteration 1 RMS(Cart)= 0.00553792 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05471 -0.00003 0.00001 -0.00005 -0.00005 2.05466 R2 2.05957 -0.00003 -0.00002 -0.00008 -0.00010 2.05946 R3 2.05757 -0.00003 -0.00001 -0.00007 -0.00008 2.05749 R4 2.86585 -0.00001 -0.00001 -0.00005 -0.00006 2.86579 R5 2.07250 -0.00004 -0.00002 -0.00006 -0.00008 2.07243 R6 2.88591 -0.00003 -0.00009 -0.00016 -0.00025 2.88565 R7 2.69532 0.00000 0.00005 0.00010 0.00015 2.69547 R8 2.05957 -0.00004 -0.00001 -0.00012 -0.00013 2.05944 R9 2.06245 -0.00002 -0.00004 -0.00006 -0.00010 2.06235 R10 2.86735 0.00000 -0.00003 0.00001 -0.00002 2.86733 R11 2.06245 -0.00001 -0.00001 0.00000 -0.00001 2.06243 R12 2.86180 -0.00001 -0.00001 0.00002 0.00002 2.86181 R13 2.77209 -0.00007 0.00006 -0.00028 -0.00022 2.77188 R14 2.05819 -0.00003 -0.00002 -0.00010 -0.00012 2.05807 R15 2.05729 -0.00001 -0.00004 -0.00002 -0.00006 2.05724 R16 2.05778 -0.00003 0.00000 -0.00007 -0.00007 2.05771 R17 2.69360 0.00002 -0.00002 -0.00012 -0.00014 2.69346 R18 1.81837 -0.00013 -0.00002 -0.00021 -0.00023 1.81814 R19 2.45660 -0.00018 0.00018 -0.00016 0.00003 2.45662 A1 1.88887 -0.00001 -0.00001 -0.00010 -0.00011 1.88876 A2 1.89921 0.00000 0.00001 -0.00004 -0.00003 1.89918 A3 1.92297 0.00001 -0.00001 0.00002 0.00001 1.92298 A4 1.89957 0.00001 0.00001 0.00009 0.00010 1.89967 A5 1.92655 0.00001 0.00006 0.00023 0.00029 1.92684 A6 1.92595 -0.00002 -0.00007 -0.00020 -0.00027 1.92568 A7 1.91826 0.00000 0.00003 -0.00011 -0.00008 1.91817 A8 2.00019 0.00000 0.00012 0.00016 0.00028 2.00046 A9 1.82054 0.00000 0.00004 0.00009 0.00013 1.82067 A10 1.91141 0.00000 0.00000 -0.00007 -0.00007 1.91133 A11 1.88498 0.00000 -0.00011 -0.00011 -0.00023 1.88475 A12 1.92381 0.00000 -0.00008 0.00003 -0.00005 1.92377 A13 1.87806 0.00000 -0.00001 0.00005 0.00004 1.87810 A14 1.92231 -0.00001 -0.00006 -0.00016 -0.00022 1.92209 A15 2.01423 0.00002 -0.00001 0.00012 0.00011 2.01434 A16 1.87439 0.00000 0.00005 -0.00004 0.00001 1.87440 A17 1.86213 0.00000 0.00010 0.00018 0.00028 1.86240 A18 1.90675 -0.00001 -0.00006 -0.00013 -0.00019 1.90656 A19 1.92793 0.00000 -0.00002 0.00021 0.00019 1.92812 A20 1.97736 0.00002 0.00001 0.00004 0.00006 1.97742 A21 1.94570 0.00001 0.00003 0.00004 0.00007 1.94577 A22 1.92789 0.00001 -0.00013 0.00010 -0.00003 1.92786 A23 1.76488 0.00000 0.00000 -0.00007 -0.00007 1.76481 A24 1.90874 -0.00004 0.00011 -0.00033 -0.00023 1.90851 A25 1.91136 -0.00001 0.00000 -0.00011 -0.00011 1.91125 A26 1.92649 0.00001 -0.00007 0.00001 -0.00006 1.92643 A27 1.93257 0.00001 0.00000 0.00010 0.00010 1.93266 A28 1.89714 0.00000 0.00004 0.00001 0.00004 1.89718 A29 1.89532 0.00000 0.00002 0.00000 0.00002 1.89534 A30 1.90032 -0.00001 0.00002 -0.00002 0.00001 1.90033 A31 1.89412 -0.00003 -0.00008 0.00007 -0.00001 1.89411 A32 1.76429 -0.00002 -0.00008 0.00008 0.00000 1.76429 A33 1.96469 -0.00003 0.00012 -0.00014 -0.00002 1.96468 D1 -1.06399 0.00001 0.00071 0.00245 0.00316 -1.06083 D2 1.09708 0.00000 0.00081 0.00239 0.00320 1.10029 D3 -3.08103 0.00001 0.00081 0.00258 0.00339 -3.07764 D4 3.13402 0.00001 0.00069 0.00242 0.00310 3.13713 D5 -0.98809 0.00000 0.00079 0.00236 0.00315 -0.98494 D6 1.11698 0.00001 0.00079 0.00255 0.00334 1.12032 D7 1.03364 0.00000 0.00068 0.00229 0.00296 1.03660 D8 -3.08848 0.00000 0.00078 0.00222 0.00300 -3.08547 D9 -0.98340 0.00000 0.00078 0.00242 0.00319 -0.98021 D10 2.80370 0.00001 0.00130 0.00506 0.00636 2.81005 D11 0.76564 0.00001 0.00128 0.00517 0.00645 0.77208 D12 -1.40310 0.00001 0.00141 0.00539 0.00680 -1.39629 D13 -1.31477 0.00000 0.00141 0.00498 0.00639 -1.30837 D14 2.93036 0.00001 0.00139 0.00509 0.00648 2.93684 D15 0.76163 0.00001 0.00153 0.00531 0.00684 0.76847 D16 0.75670 0.00000 0.00123 0.00482 0.00604 0.76274 D17 -1.28137 0.00000 0.00121 0.00493 0.00613 -1.27523 D18 2.83309 0.00001 0.00134 0.00515 0.00649 2.83958 D19 2.97824 -0.00001 0.00036 -0.00044 -0.00007 2.97817 D20 0.93801 0.00000 0.00037 -0.00031 0.00006 0.93807 D21 -1.14955 0.00000 0.00049 -0.00017 0.00031 -1.14924 D22 -0.78190 0.00001 0.00043 0.00221 0.00264 -0.77925 D23 -2.95538 -0.00001 0.00061 0.00189 0.00249 -2.95289 D24 1.16582 0.00001 0.00043 0.00227 0.00270 1.16852 D25 1.30328 0.00001 0.00048 0.00248 0.00296 1.30624 D26 -0.87020 0.00000 0.00065 0.00215 0.00281 -0.86739 D27 -3.03218 0.00002 0.00048 0.00254 0.00301 -3.02917 D28 -2.95874 0.00001 0.00056 0.00246 0.00302 -2.95572 D29 1.15096 -0.00001 0.00074 0.00213 0.00287 1.15383 D30 -1.01101 0.00001 0.00056 0.00251 0.00307 -1.00794 D31 1.09989 0.00000 0.00008 0.00066 0.00074 1.10063 D32 -0.98813 0.00001 0.00008 0.00071 0.00079 -0.98734 D33 -3.09374 0.00000 0.00010 0.00066 0.00076 -3.09298 D34 -1.07362 -0.00001 0.00020 0.00028 0.00048 -1.07314 D35 3.12154 0.00000 0.00020 0.00033 0.00052 3.12207 D36 1.01594 -0.00001 0.00022 0.00027 0.00049 1.01643 D37 -3.00125 0.00001 0.00021 0.00049 0.00070 -3.00055 D38 1.19391 0.00001 0.00021 0.00054 0.00075 1.19466 D39 -0.91169 0.00000 0.00023 0.00048 0.00071 -0.91098 D40 1.10183 0.00000 -0.00055 -0.00016 -0.00071 1.10112 D41 -3.13231 0.00000 -0.00057 0.00006 -0.00050 -3.13282 D42 -1.09847 0.00000 -0.00067 0.00001 -0.00066 -1.09913 D43 -1.91228 0.00000 0.00032 0.00061 0.00093 -1.91136 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.021876 0.001800 NO RMS Displacement 0.005538 0.001200 NO Predicted change in Energy=-3.943094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.045561 2.196639 0.597200 2 6 0 0.957102 1.882908 0.094362 3 1 0 0.869009 2.138344 -0.961433 4 1 0 1.798080 2.428540 0.519184 5 6 0 1.159366 0.389299 0.261774 6 1 0 1.251503 0.142015 1.326231 7 6 0 0.070477 -0.474852 -0.370177 8 1 0 0.475251 -1.479539 -0.490358 9 1 0 -0.175276 -0.100880 -1.365561 10 6 0 -1.204382 -0.612337 0.441067 11 1 0 -0.970698 -0.802387 1.490073 12 6 0 -2.142607 -1.674354 -0.093047 13 1 0 -1.661093 -2.649266 -0.031493 14 1 0 -2.390437 -1.472544 -1.133720 15 1 0 -3.062488 -1.704057 0.488866 16 8 0 2.416608 0.131647 -0.360741 17 8 0 2.801405 -1.208808 -0.066394 18 1 0 3.536224 -1.062070 0.537079 19 8 0 -1.920050 0.664397 0.537576 20 8 0 -2.319433 1.101193 -0.619868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087281 0.000000 3 H 1.763746 1.089821 0.000000 4 H 1.769516 1.088775 1.771895 0.000000 5 C 2.149313 1.516511 2.153996 2.152375 0.000000 6 H 2.491437 2.152877 3.060234 2.485612 1.096680 7 C 2.841355 2.561432 2.795716 3.493602 1.527022 8 H 3.857680 3.446756 3.669609 4.247603 2.127503 9 H 3.029817 2.710917 2.503593 3.720801 2.160963 10 C 3.078486 3.319408 3.719167 4.274086 2.573466 11 H 3.290009 3.588207 4.247623 4.364361 2.732399 12 C 4.499900 4.722015 4.935645 5.721676 3.909934 13 H 5.175975 5.235589 5.494308 6.168730 4.156184 14 H 4.732131 4.896249 4.867462 5.957702 4.244403 15 H 4.988700 5.401764 5.685427 6.379999 4.717812 16 O 3.286898 2.324691 2.604366 2.536249 1.426382 17 O 4.430813 3.603610 3.967200 3.818358 2.314721 18 H 4.775722 3.939640 4.427440 3.899464 2.798521 19 O 2.492980 3.155822 3.492621 4.115463 3.103957 20 O 2.876535 3.443383 3.370240 4.473612 3.658706 6 7 8 9 10 6 H 0.000000 7 C 2.157115 0.000000 8 H 2.555778 1.089808 0.000000 9 H 3.056213 1.091347 1.757801 0.000000 10 C 2.717340 1.517328 2.107311 2.141157 0.000000 11 H 2.420107 2.156815 2.543896 3.046219 1.091394 12 C 4.102868 2.532458 2.654993 2.822322 1.514405 13 H 4.256510 2.800200 2.478464 3.237539 2.140322 14 H 4.682081 2.763057 2.937027 2.615750 2.150962 15 H 4.766516 3.473379 3.677619 3.787488 2.155619 16 O 2.050232 2.423275 2.526180 2.789551 3.782589 17 O 2.483208 2.844108 2.379924 3.431614 4.081621 18 H 2.700469 3.630337 3.255682 4.280089 4.762859 19 O 3.309624 2.466596 3.374992 2.692919 1.466814 20 O 4.178386 2.873662 3.806206 2.568744 2.303282 11 12 13 14 15 11 H 0.000000 12 C 2.154058 0.000000 13 H 2.490536 1.089082 0.000000 14 H 3.057623 1.088644 1.769611 0.000000 15 H 2.488174 1.088892 1.768644 1.771450 0.000000 16 O 3.971369 4.911185 4.946668 5.126266 5.840558 17 O 4.100796 4.965954 4.689353 5.306973 5.910907 18 H 4.613890 5.746397 5.463934 6.171334 6.630043 19 O 1.989968 2.432482 3.372130 2.753363 2.630039 20 O 3.145561 2.830630 3.852991 2.625492 3.106581 16 17 18 19 20 16 O 0.000000 17 O 1.425318 0.000000 18 H 1.866704 0.962118 0.000000 19 O 4.460649 5.115253 5.722903 0.000000 20 O 4.841203 5.644947 6.348776 1.299990 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.034730 2.197041 0.600691 2 6 0 0.949120 1.880329 0.104945 3 1 0 0.867373 2.130149 -0.952703 4 1 0 1.787763 2.427947 0.531821 5 6 0 1.149851 0.387569 0.281528 6 1 0 1.235594 0.145947 1.347818 7 6 0 0.064412 -0.479588 -0.352237 8 1 0 0.469530 -1.485036 -0.464650 9 1 0 -0.175307 -0.110860 -1.351043 10 6 0 -1.215278 -0.612318 0.452163 11 1 0 -0.987878 -0.796836 1.503535 12 6 0 -2.150705 -1.676866 -0.081820 13 1 0 -1.669915 -2.651593 -0.012207 14 1 0 -2.392295 -1.480538 -1.125005 15 1 0 -3.074026 -1.703157 0.494784 16 8 0 2.410664 0.126183 -0.332143 17 8 0 2.793230 -1.212807 -0.028366 18 1 0 3.524515 -1.063087 0.578658 19 8 0 -1.931045 0.665148 0.537609 20 8 0 -2.323410 1.095884 -0.624497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6126158 0.9551034 0.7565712 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.4606765353 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 = 497.4486702180 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000365 0.000029 -0.000120 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864769318 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003394 0.000003227 -0.000004227 2 6 -0.000002029 -0.000007208 0.000001175 3 1 -0.000009576 0.000005884 -0.000003180 4 1 0.000000848 -0.000000337 0.000006055 5 6 0.000050329 -0.000011295 0.000005174 6 1 -0.000012463 -0.000004027 0.000000753 7 6 0.000008909 0.000014800 0.000018165 8 1 -0.000004010 -0.000004527 -0.000014073 9 1 0.000003828 -0.000000682 -0.000020419 10 6 0.000011928 -0.000001871 0.000024848 11 1 0.000000007 0.000006621 0.000011237 12 6 0.000001246 0.000020463 0.000006205 13 1 -0.000001236 -0.000011065 -0.000004622 14 1 -0.000004988 -0.000005556 -0.000013817 15 1 0.000005512 0.000000772 -0.000002557 16 8 -0.000053310 0.000053673 -0.000015048 17 8 0.000020010 -0.000050768 0.000023455 18 1 -0.000004063 0.000000711 -0.000009375 19 8 -0.000077366 0.000059632 -0.000187405 20 8 0.000063030 -0.000068447 0.000177656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187405 RMS 0.000040970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200260 RMS 0.000022451 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= -5.07D-07 DEPred=-3.94D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.33D-02 DXMaxT set to 4.55D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00396 0.00437 0.00460 0.00541 Eigenvalues --- 0.00738 0.01297 0.03522 0.04152 0.04345 Eigenvalues --- 0.04733 0.04884 0.05268 0.05657 0.05670 Eigenvalues --- 0.05724 0.05800 0.07825 0.07869 0.08718 Eigenvalues --- 0.12516 0.15679 0.15828 0.16002 0.16039 Eigenvalues --- 0.16091 0.16156 0.16240 0.17081 0.18419 Eigenvalues --- 0.20020 0.20817 0.24604 0.26619 0.28554 Eigenvalues --- 0.28967 0.29797 0.30821 0.33039 0.33495 Eigenvalues --- 0.34092 0.34116 0.34185 0.34190 0.34241 Eigenvalues --- 0.34265 0.34312 0.34873 0.35358 0.37031 Eigenvalues --- 0.38519 0.43663 0.52289 0.71091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.31691106D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43021 -0.46157 0.02981 0.00071 0.00084 Iteration 1 RMS(Cart)= 0.00379432 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 0.00000 -0.00002 0.00001 -0.00001 2.05465 R2 2.05946 0.00001 -0.00004 0.00003 -0.00002 2.05945 R3 2.05749 0.00000 -0.00003 0.00002 -0.00001 2.05747 R4 2.86579 0.00000 -0.00002 0.00001 -0.00001 2.86578 R5 2.07243 0.00000 -0.00003 0.00002 -0.00001 2.07241 R6 2.88565 -0.00001 -0.00010 -0.00009 -0.00019 2.88546 R7 2.69547 -0.00003 0.00006 -0.00009 -0.00003 2.69544 R8 2.05944 0.00000 -0.00006 0.00004 -0.00001 2.05943 R9 2.06235 0.00002 -0.00004 0.00006 0.00002 2.06237 R10 2.86733 0.00001 -0.00001 0.00001 0.00001 2.86734 R11 2.06243 0.00001 0.00000 0.00003 0.00003 2.06246 R12 2.86181 0.00000 0.00001 0.00001 0.00001 2.86182 R13 2.77188 0.00000 -0.00010 0.00010 0.00000 2.77187 R14 2.05807 0.00001 -0.00005 0.00005 0.00000 2.05807 R15 2.05724 0.00001 -0.00002 0.00003 0.00001 2.05725 R16 2.05771 -0.00001 -0.00003 0.00000 -0.00004 2.05767 R17 2.69346 0.00005 -0.00006 0.00016 0.00011 2.69357 R18 1.81814 -0.00001 -0.00010 0.00003 -0.00006 1.81808 R19 2.45662 -0.00020 -0.00001 -0.00024 -0.00024 2.45638 A1 1.88876 -0.00001 -0.00005 -0.00008 -0.00012 1.88864 A2 1.89918 0.00000 -0.00001 -0.00002 -0.00003 1.89915 A3 1.92298 0.00001 0.00001 -0.00001 0.00000 1.92298 A4 1.89967 0.00000 0.00004 0.00005 0.00009 1.89976 A5 1.92684 0.00001 0.00012 0.00009 0.00021 1.92705 A6 1.92568 0.00000 -0.00011 -0.00004 -0.00015 1.92553 A7 1.91817 0.00000 -0.00004 0.00006 0.00002 1.91819 A8 2.00046 0.00000 0.00010 0.00000 0.00010 2.00057 A9 1.82067 0.00001 0.00005 0.00003 0.00009 1.82076 A10 1.91133 0.00000 -0.00003 -0.00002 -0.00005 1.91128 A11 1.88475 0.00001 -0.00008 0.00016 0.00008 1.88483 A12 1.92377 -0.00001 -0.00001 -0.00022 -0.00023 1.92354 A13 1.87810 0.00000 0.00002 -0.00001 0.00001 1.87811 A14 1.92209 0.00000 -0.00009 0.00000 -0.00009 1.92200 A15 2.01434 0.00001 0.00005 0.00002 0.00007 2.01441 A16 1.87440 -0.00001 0.00000 -0.00012 -0.00012 1.87428 A17 1.86240 0.00000 0.00011 0.00007 0.00019 1.86259 A18 1.90656 0.00000 -0.00008 0.00002 -0.00006 1.90651 A19 1.92812 0.00000 0.00008 0.00009 0.00018 1.92829 A20 1.97742 -0.00001 0.00002 -0.00013 -0.00011 1.97731 A21 1.94577 0.00001 0.00002 0.00001 0.00003 1.94580 A22 1.92786 0.00001 0.00000 0.00000 0.00000 1.92786 A23 1.76481 0.00000 -0.00003 0.00008 0.00004 1.76485 A24 1.90851 -0.00001 -0.00011 -0.00002 -0.00012 1.90839 A25 1.91125 0.00001 -0.00005 0.00011 0.00006 1.91131 A26 1.92643 0.00001 -0.00002 0.00002 0.00000 1.92643 A27 1.93266 -0.00001 0.00004 -0.00008 -0.00004 1.93263 A28 1.89718 -0.00001 0.00002 -0.00004 -0.00003 1.89716 A29 1.89534 0.00000 0.00001 -0.00001 0.00000 1.89534 A30 1.90033 0.00000 0.00000 0.00000 0.00000 1.90033 A31 1.89411 0.00000 0.00001 -0.00007 -0.00006 1.89405 A32 1.76429 0.00000 0.00001 -0.00008 -0.00007 1.76422 A33 1.96468 0.00000 -0.00002 0.00010 0.00008 1.96475 D1 -1.06083 0.00001 0.00129 0.00042 0.00171 -1.05912 D2 1.10029 0.00000 0.00129 0.00044 0.00173 1.10202 D3 -3.07764 -0.00001 0.00138 0.00019 0.00157 -3.07607 D4 3.13713 0.00001 0.00127 0.00046 0.00173 3.13886 D5 -0.98494 0.00001 0.00127 0.00048 0.00175 -0.98319 D6 1.12032 -0.00001 0.00136 0.00023 0.00159 1.12191 D7 1.03660 0.00000 0.00121 0.00037 0.00158 1.03818 D8 -3.08547 0.00000 0.00121 0.00039 0.00160 -3.08387 D9 -0.98021 -0.00001 0.00130 0.00014 0.00144 -0.97877 D10 2.81005 0.00000 0.00262 0.00120 0.00382 2.81387 D11 0.77208 0.00001 0.00266 0.00135 0.00401 0.77609 D12 -1.39629 0.00000 0.00280 0.00130 0.00410 -1.39219 D13 -1.30837 0.00000 0.00262 0.00126 0.00388 -1.30450 D14 2.93684 0.00000 0.00266 0.00140 0.00406 2.94090 D15 0.76847 0.00000 0.00280 0.00136 0.00416 0.77262 D16 0.76274 0.00000 0.00249 0.00131 0.00380 0.76654 D17 -1.27523 0.00001 0.00253 0.00146 0.00399 -1.27124 D18 2.83958 0.00000 0.00268 0.00141 0.00409 2.84366 D19 2.97817 0.00000 -0.00008 0.00000 -0.00008 2.97809 D20 0.93807 -0.00001 -0.00002 -0.00016 -0.00018 0.93789 D21 -1.14924 0.00000 0.00008 -0.00010 -0.00003 -1.14927 D22 -0.77925 0.00000 0.00108 0.00129 0.00237 -0.77688 D23 -2.95289 0.00000 0.00100 0.00132 0.00232 -2.95057 D24 1.16852 0.00001 0.00111 0.00144 0.00254 1.17106 D25 1.30624 0.00001 0.00122 0.00134 0.00256 1.30880 D26 -0.86739 0.00000 0.00114 0.00137 0.00251 -0.86489 D27 -3.02917 0.00002 0.00124 0.00149 0.00273 -3.02644 D28 -2.95572 0.00000 0.00124 0.00125 0.00249 -2.95323 D29 1.15383 -0.00001 0.00115 0.00128 0.00244 1.15627 D30 -1.00794 0.00001 0.00126 0.00140 0.00266 -1.00529 D31 1.10063 0.00000 0.00031 0.00018 0.00049 1.10112 D32 -0.98734 0.00000 0.00033 0.00015 0.00049 -0.98686 D33 -3.09298 0.00000 0.00032 0.00019 0.00050 -3.09247 D34 -1.07314 0.00000 0.00019 0.00016 0.00034 -1.07280 D35 3.12207 0.00000 0.00021 0.00013 0.00034 3.12241 D36 1.01643 0.00000 0.00019 0.00017 0.00036 1.01679 D37 -3.00055 0.00000 0.00028 0.00008 0.00036 -3.00019 D38 1.19466 0.00000 0.00030 0.00005 0.00035 1.19501 D39 -0.91098 0.00000 0.00029 0.00009 0.00037 -0.91061 D40 1.10112 -0.00001 -0.00026 -0.00090 -0.00116 1.09996 D41 -3.13282 0.00000 -0.00017 -0.00075 -0.00092 -3.13374 D42 -1.09913 0.00001 -0.00023 -0.00072 -0.00095 -1.10009 D43 -1.91136 -0.00001 0.00032 -0.00180 -0.00148 -1.91284 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.015404 0.001800 NO RMS Displacement 0.003794 0.001200 NO Predicted change in Energy=-1.396048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.046217 2.194982 0.603652 2 6 0 0.956411 1.882306 0.097739 3 1 0 0.865133 2.139429 -0.957366 4 1 0 1.798416 2.427499 0.521069 5 6 0 1.159697 0.388541 0.262432 6 1 0 1.253251 0.139531 1.326355 7 6 0 0.070686 -0.475237 -0.369572 8 1 0 0.474622 -1.480435 -0.488238 9 1 0 -0.173547 -0.102189 -1.365688 10 6 0 -1.205280 -0.610361 0.440333 11 1 0 -0.973206 -0.796911 1.490339 12 6 0 -2.142431 -1.674348 -0.091761 13 1 0 -1.660986 -2.649016 -0.025940 14 1 0 -2.388399 -1.476213 -1.133586 15 1 0 -3.063341 -1.702070 0.488586 16 8 0 2.416214 0.132465 -0.362156 17 8 0 2.802017 -1.208310 -0.070318 18 1 0 3.538420 -1.062066 0.531287 19 8 0 -1.921535 0.666436 0.531469 20 8 0 -2.318238 1.099857 -0.628020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087276 0.000000 3 H 1.763657 1.089812 0.000000 4 H 1.769488 1.088768 1.771940 0.000000 5 C 2.149302 1.516504 2.154133 2.152257 0.000000 6 H 2.490805 2.152876 3.060329 2.486059 1.096672 7 C 2.842153 2.561425 2.795197 3.493447 1.526920 8 H 3.858036 3.447248 3.670967 4.247715 2.127417 9 H 3.033742 2.712313 2.504084 3.721265 2.160817 10 C 3.076177 3.317178 3.715040 4.272857 2.573435 11 H 3.282813 3.583429 4.241798 4.360986 2.731726 12 C 4.499499 4.721072 4.933519 5.721101 3.909605 13 H 5.174480 5.234400 5.493454 6.167470 4.155257 14 H 4.735295 4.897302 4.867175 5.958714 4.244427 15 H 4.986943 5.399899 5.681619 6.378956 4.717610 16 O 3.286890 2.324752 2.605385 2.535536 1.426366 17 O 4.430695 3.603666 3.968089 3.817861 2.314707 18 H 4.775885 3.940058 4.428557 3.899331 2.799083 19 O 2.492732 3.154210 3.485952 4.115762 3.105415 20 O 2.882180 3.444166 3.364971 4.475475 3.659905 6 7 8 9 10 6 H 0.000000 7 C 2.156981 0.000000 8 H 2.554075 1.089802 0.000000 9 H 3.056350 1.091358 1.757727 0.000000 10 C 2.718777 1.517331 2.107449 2.141127 0.000000 11 H 2.420935 2.156955 2.545226 3.046142 1.091408 12 C 4.102666 2.532377 2.654009 2.823309 1.514412 13 H 4.254113 2.800373 2.477927 3.239402 2.140372 14 H 4.682260 2.762747 2.934856 2.616750 2.150975 15 H 4.767213 3.473280 3.677021 3.787988 2.155585 16 O 2.050269 2.422986 2.527276 2.787293 3.782988 17 O 2.483152 2.843785 2.380226 3.428624 4.083715 18 H 2.701475 3.630578 3.255968 4.277684 4.766026 19 O 3.314927 2.466625 3.374971 2.691737 1.466813 20 O 4.182982 2.873095 3.804932 2.566859 2.303237 11 12 13 14 15 11 H 0.000000 12 C 2.154071 0.000000 13 H 2.490469 1.089082 0.000000 14 H 3.057647 1.088649 1.769598 0.000000 15 H 2.488270 1.088873 1.768627 1.771440 0.000000 16 O 3.972864 4.911103 4.947043 5.125159 5.840788 17 O 4.105753 4.966409 4.689989 5.304972 5.912579 18 H 4.620050 5.747622 5.464681 6.170130 6.632848 19 O 1.990011 2.432381 3.372063 2.753419 2.629710 20 O 3.145518 2.831023 3.853379 2.626148 3.106892 16 17 18 19 20 16 O 0.000000 17 O 1.425373 0.000000 18 H 1.866679 0.962085 0.000000 19 O 4.460915 5.117496 5.727027 0.000000 20 O 4.839583 5.644083 6.349673 1.299862 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.035320 2.195249 0.608570 2 6 0 0.948217 1.879697 0.109357 3 1 0 0.862789 2.131150 -0.947602 4 1 0 1.787993 2.427020 0.534365 5 6 0 1.150296 0.386806 0.283207 6 1 0 1.237955 0.143515 1.348953 7 6 0 0.064601 -0.480177 -0.350111 8 1 0 0.468981 -1.486068 -0.461141 9 1 0 -0.174082 -0.112458 -1.349548 10 6 0 -1.215822 -0.610719 0.453487 11 1 0 -0.989557 -0.791651 1.505742 12 6 0 -2.150249 -1.677397 -0.078011 13 1 0 -1.669368 -2.651778 -0.004298 14 1 0 -2.390450 -1.484834 -1.122224 15 1 0 -3.074339 -1.701835 0.497407 16 8 0 2.410175 0.127156 -0.333080 17 8 0 2.794099 -1.212093 -0.031911 18 1 0 3.527216 -1.062736 0.572935 19 8 0 -1.932312 0.666672 0.533809 20 8 0 -2.322552 1.093910 -0.630159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6129772 0.9548931 0.7566240 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.4647966839 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 = 497.4527897681 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 0.000025 -0.000088 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864769482 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008645 0.000002512 0.000000730 2 6 0.000001987 -0.000006847 0.000005203 3 1 -0.000001032 0.000001134 -0.000007148 4 1 0.000002417 0.000008074 0.000006366 5 6 0.000054832 -0.000011697 -0.000015042 6 1 -0.000004313 0.000000342 0.000006873 7 6 -0.000012321 0.000004994 0.000010182 8 1 -0.000001260 -0.000006602 -0.000010292 9 1 -0.000000938 0.000000559 -0.000011131 10 6 0.000025093 -0.000022805 0.000010704 11 1 -0.000002701 0.000008633 0.000004760 12 6 -0.000002001 0.000017520 0.000006417 13 1 0.000000710 -0.000008547 -0.000003363 14 1 -0.000003740 -0.000000202 -0.000014253 15 1 -0.000007481 -0.000002634 0.000002231 16 8 -0.000033036 0.000039967 0.000001565 17 8 -0.000003858 -0.000038704 -0.000003339 18 1 0.000014610 0.000008136 0.000010310 19 8 -0.000045845 0.000042744 -0.000086927 20 8 0.000027523 -0.000036575 0.000086153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086927 RMS 0.000023098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097095 RMS 0.000012525 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.64D-07 DEPred=-1.40D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.52D-02 DXMaxT set to 4.55D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00406 0.00432 0.00460 0.00539 Eigenvalues --- 0.00746 0.01285 0.03512 0.04152 0.04341 Eigenvalues --- 0.04759 0.04841 0.05278 0.05656 0.05668 Eigenvalues --- 0.05728 0.05801 0.07822 0.07893 0.08725 Eigenvalues --- 0.12515 0.15701 0.15904 0.16003 0.16045 Eigenvalues --- 0.16119 0.16173 0.16289 0.17153 0.18513 Eigenvalues --- 0.20110 0.20888 0.24666 0.26779 0.28573 Eigenvalues --- 0.29123 0.29822 0.30856 0.33107 0.33510 Eigenvalues --- 0.34088 0.34142 0.34183 0.34201 0.34241 Eigenvalues --- 0.34263 0.34344 0.35138 0.35410 0.37024 Eigenvalues --- 0.38492 0.43426 0.52672 0.62147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.21207554D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24711 -0.25336 -0.13419 0.11087 0.02956 Iteration 1 RMS(Cart)= 0.00074343 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05465 0.00001 -0.00001 0.00003 0.00002 2.05467 R2 2.05945 0.00001 0.00001 0.00001 0.00001 2.05946 R3 2.05747 0.00001 0.00000 0.00001 0.00002 2.05749 R4 2.86578 0.00000 0.00001 0.00001 0.00001 2.86579 R5 2.07241 0.00001 0.00000 0.00000 0.00000 2.07241 R6 2.88546 0.00002 0.00000 0.00004 0.00004 2.88550 R7 2.69544 -0.00003 -0.00004 -0.00005 -0.00009 2.69535 R8 2.05943 0.00001 0.00000 0.00001 0.00002 2.05945 R9 2.06237 0.00001 0.00002 0.00000 0.00002 2.06239 R10 2.86734 0.00001 0.00002 0.00001 0.00003 2.86737 R11 2.06246 0.00000 0.00001 -0.00001 0.00000 2.06246 R12 2.86182 0.00001 0.00001 0.00000 0.00001 2.86183 R13 2.77187 0.00001 -0.00003 0.00012 0.00009 2.77196 R14 2.05807 0.00001 0.00001 0.00001 0.00002 2.05808 R15 2.05725 0.00001 0.00002 0.00001 0.00003 2.05728 R16 2.05767 0.00001 -0.00001 0.00002 0.00002 2.05769 R17 2.69357 0.00003 0.00002 0.00011 0.00013 2.69370 R18 1.81808 0.00002 -0.00001 0.00003 0.00002 1.81809 R19 2.45638 -0.00010 -0.00016 -0.00003 -0.00019 2.45620 A1 1.88864 0.00000 -0.00003 -0.00002 -0.00005 1.88860 A2 1.89915 0.00000 -0.00002 0.00000 -0.00001 1.89913 A3 1.92298 0.00000 0.00001 -0.00001 0.00000 1.92298 A4 1.89976 0.00000 0.00001 0.00001 0.00003 1.89979 A5 1.92705 0.00000 0.00002 -0.00003 -0.00001 1.92704 A6 1.92553 0.00001 0.00000 0.00004 0.00004 1.92558 A7 1.91819 0.00000 0.00000 -0.00003 -0.00003 1.91816 A8 2.00057 -0.00001 -0.00003 -0.00004 -0.00007 2.00049 A9 1.82076 0.00000 0.00001 0.00003 0.00003 1.82079 A10 1.91128 0.00000 -0.00002 -0.00001 -0.00002 1.91125 A11 1.88483 0.00000 0.00007 -0.00002 0.00006 1.88489 A12 1.92354 0.00001 -0.00003 0.00007 0.00005 1.92359 A13 1.87811 0.00000 0.00001 0.00005 0.00006 1.87817 A14 1.92200 0.00000 0.00001 -0.00003 -0.00002 1.92198 A15 2.01441 0.00000 0.00003 -0.00001 0.00002 2.01443 A16 1.87428 0.00000 -0.00006 -0.00002 -0.00009 1.87419 A17 1.86259 0.00000 -0.00001 0.00007 0.00006 1.86265 A18 1.90651 0.00000 0.00001 -0.00006 -0.00004 1.90646 A19 1.92829 0.00000 0.00005 0.00002 0.00007 1.92836 A20 1.97731 0.00000 -0.00003 0.00003 0.00000 1.97731 A21 1.94580 0.00001 -0.00001 0.00002 0.00002 1.94582 A22 1.92786 0.00001 0.00006 0.00001 0.00007 1.92792 A23 1.76485 0.00000 0.00001 -0.00003 -0.00002 1.76483 A24 1.90839 -0.00002 -0.00008 -0.00006 -0.00014 1.90825 A25 1.91131 0.00000 0.00002 0.00003 0.00004 1.91135 A26 1.92643 0.00000 0.00004 -0.00005 -0.00001 1.92642 A27 1.93263 0.00000 -0.00001 0.00003 0.00002 1.93265 A28 1.89716 0.00000 -0.00003 -0.00001 -0.00004 1.89712 A29 1.89534 0.00000 -0.00001 0.00000 -0.00001 1.89533 A30 1.90033 0.00000 -0.00001 0.00000 -0.00001 1.90032 A31 1.89405 0.00001 0.00001 -0.00005 -0.00005 1.89401 A32 1.76422 -0.00001 0.00001 -0.00014 -0.00013 1.76409 A33 1.96475 -0.00001 -0.00003 0.00007 0.00005 1.96480 D1 -1.05912 0.00000 0.00005 -0.00031 -0.00026 -1.05938 D2 1.10202 -0.00001 0.00000 -0.00037 -0.00037 1.10165 D3 -3.07607 0.00000 -0.00004 -0.00029 -0.00033 -3.07640 D4 3.13886 0.00000 0.00006 -0.00026 -0.00019 3.13866 D5 -0.98319 0.00000 0.00002 -0.00032 -0.00030 -0.98350 D6 1.12191 0.00000 -0.00002 -0.00024 -0.00026 1.12164 D7 1.03818 0.00000 0.00003 -0.00028 -0.00025 1.03793 D8 -3.08387 -0.00001 -0.00001 -0.00035 -0.00036 -3.08423 D9 -0.97877 0.00000 -0.00006 -0.00026 -0.00032 -0.97909 D10 2.81387 0.00000 0.00027 0.00044 0.00071 2.81458 D11 0.77609 0.00000 0.00033 0.00046 0.00079 0.77688 D12 -1.39219 0.00000 0.00028 0.00056 0.00084 -1.39135 D13 -1.30450 -0.00001 0.00023 0.00037 0.00060 -1.30390 D14 2.94090 0.00000 0.00029 0.00038 0.00068 2.94158 D15 0.77262 0.00000 0.00024 0.00049 0.00073 0.77336 D16 0.76654 0.00000 0.00029 0.00039 0.00068 0.76722 D17 -1.27124 0.00000 0.00036 0.00040 0.00076 -1.27049 D18 2.84366 0.00000 0.00031 0.00051 0.00081 2.84448 D19 2.97809 0.00000 -0.00015 -0.00013 -0.00028 2.97781 D20 0.93789 0.00000 -0.00018 -0.00011 -0.00029 0.93760 D21 -1.14927 -0.00001 -0.00019 -0.00013 -0.00032 -1.14959 D22 -0.77688 0.00000 0.00036 0.00025 0.00061 -0.77627 D23 -2.95057 -0.00001 0.00027 0.00020 0.00047 -2.95010 D24 1.17106 0.00001 0.00040 0.00024 0.00064 1.17170 D25 1.30880 0.00001 0.00038 0.00036 0.00075 1.30954 D26 -0.86489 0.00000 0.00029 0.00031 0.00060 -0.86429 D27 -3.02644 0.00001 0.00042 0.00035 0.00077 -3.02567 D28 -2.95323 0.00000 0.00032 0.00034 0.00066 -2.95257 D29 1.15627 -0.00001 0.00022 0.00029 0.00051 1.15678 D30 -1.00529 0.00001 0.00036 0.00033 0.00068 -1.00460 D31 1.10112 0.00000 0.00008 0.00002 0.00010 1.10123 D32 -0.98686 0.00000 0.00008 0.00005 0.00013 -0.98673 D33 -3.09247 0.00000 0.00007 0.00006 0.00013 -3.09235 D34 -1.07280 0.00000 -0.00001 -0.00003 -0.00004 -1.07284 D35 3.12241 0.00000 -0.00001 -0.00001 -0.00002 3.12239 D36 1.01679 0.00000 -0.00002 0.00000 -0.00002 1.01677 D37 -3.00019 0.00000 -0.00001 0.00003 0.00002 -3.00017 D38 1.19501 0.00000 -0.00001 0.00006 0.00004 1.19506 D39 -0.91061 0.00000 -0.00002 0.00007 0.00005 -0.91056 D40 1.09996 0.00000 -0.00003 0.00023 0.00020 1.10016 D41 -3.13374 0.00000 0.00003 0.00024 0.00028 -3.13346 D42 -1.10009 0.00000 0.00008 0.00021 0.00029 -1.09980 D43 -1.91284 0.00000 -0.00024 -0.00024 -0.00048 -1.91333 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002786 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-2.732499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.046067 2.194398 0.604414 2 6 0 0.956346 1.882091 0.098403 3 1 0 0.864999 2.139618 -0.956605 4 1 0 1.798229 2.427305 0.521972 5 6 0 1.159889 0.388288 0.262494 6 1 0 1.253706 0.138924 1.326311 7 6 0 0.070725 -0.475331 -0.369512 8 1 0 0.474399 -1.480659 -0.488063 9 1 0 -0.173281 -0.102369 -1.365728 10 6 0 -1.205428 -0.609959 0.440208 11 1 0 -0.973654 -0.795747 1.490416 12 6 0 -2.142488 -1.674249 -0.091451 13 1 0 -1.661147 -2.648928 -0.024871 14 1 0 -2.388129 -1.476789 -1.133498 15 1 0 -3.063590 -1.701541 0.488626 16 8 0 2.416218 0.132581 -0.362511 17 8 0 2.802394 -1.208206 -0.070889 18 1 0 3.539235 -1.061732 0.530138 19 8 0 -1.921842 0.666878 0.530258 20 8 0 -2.318525 1.099317 -0.629494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087286 0.000000 3 H 1.763642 1.089819 0.000000 4 H 1.769495 1.088777 1.771969 0.000000 5 C 2.149312 1.516511 2.154140 2.152300 0.000000 6 H 2.490884 2.152862 3.060323 2.485991 1.096672 7 C 2.841936 2.561389 2.795266 3.493467 1.526941 8 H 3.857851 3.447362 3.671308 4.247926 2.127485 9 H 3.033927 2.712530 2.504378 3.721493 2.160831 10 C 3.075325 3.316687 3.714556 4.272424 2.573480 11 H 3.281127 3.582376 4.240863 4.359963 2.731617 12 C 4.498937 4.720845 4.933462 5.720864 3.909607 13 H 5.173818 5.234177 5.493607 6.167209 4.155178 14 H 4.735321 4.897465 4.867497 5.958869 4.244495 15 H 4.986153 5.399498 5.681286 6.378539 4.717658 16 O 3.286891 2.324749 2.605269 2.535741 1.426317 17 O 4.430699 3.603678 3.968113 3.817954 2.314684 18 H 4.775994 3.940026 4.428383 3.899301 2.799192 19 O 2.492284 3.153919 3.485141 4.115592 3.105861 20 O 2.883232 3.444902 3.365123 4.476281 3.660679 6 7 8 9 10 6 H 0.000000 7 C 2.156982 0.000000 8 H 2.553883 1.089812 0.000000 9 H 3.056401 1.091369 1.757688 0.000000 10 C 2.719070 1.517346 2.107516 2.141117 0.000000 11 H 2.421089 2.157017 2.545651 3.046133 1.091408 12 C 4.102655 2.532397 2.653841 2.823538 1.514417 13 H 4.253726 2.800479 2.477894 3.239847 2.140415 14 H 4.682323 2.762708 2.934394 2.616966 2.150983 15 H 4.767397 3.473316 3.676965 3.788122 2.155612 16 O 2.050267 2.423003 2.527640 2.786960 3.783126 17 O 2.483015 2.843993 2.380719 3.428429 4.084330 18 H 2.701686 3.630949 3.256601 4.277553 4.766970 19 O 3.316103 2.466688 3.375035 2.691462 1.466858 20 O 4.184299 2.873260 3.804826 2.566741 2.303231 11 12 13 14 15 11 H 0.000000 12 C 2.154122 0.000000 13 H 2.490587 1.089091 0.000000 14 H 3.057692 1.088665 1.769595 0.000000 15 H 2.488349 1.088882 1.768634 1.771453 0.000000 16 O 3.973205 4.911202 4.947292 5.125060 5.840953 17 O 4.106864 4.966837 4.690522 5.304979 5.913222 18 H 4.621584 5.748349 5.465455 6.170380 6.633880 19 O 1.990034 2.432301 3.372047 2.753328 2.629588 20 O 3.145467 2.830751 3.853188 2.625868 3.106464 16 17 18 19 20 16 O 0.000000 17 O 1.425442 0.000000 18 H 1.866647 0.962093 0.000000 19 O 4.461084 5.118176 5.728128 0.000000 20 O 4.839798 5.644512 6.350451 1.299763 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.035133 2.194671 0.609593 2 6 0 0.948085 1.879530 0.110197 3 1 0 0.862476 2.131372 -0.946662 4 1 0 1.787750 2.426919 0.535361 5 6 0 1.150516 0.386609 0.283440 6 1 0 1.238549 0.142976 1.349078 7 6 0 0.064653 -0.480277 -0.349772 8 1 0 0.468811 -1.486277 -0.460717 9 1 0 -0.173914 -0.112664 -1.349289 10 6 0 -1.215874 -0.610381 0.453758 11 1 0 -0.989803 -0.790529 1.506188 12 6 0 -2.150208 -1.677412 -0.077207 13 1 0 -1.669380 -2.651775 -0.002772 14 1 0 -2.390189 -1.485545 -1.121615 15 1 0 -3.074434 -1.701463 0.498025 16 8 0 2.410164 0.127383 -0.333382 17 8 0 2.794559 -1.211858 -0.032450 18 1 0 3.528165 -1.062232 0.571749 19 8 0 -1.932574 0.667009 0.533048 20 8 0 -2.322924 1.093233 -0.631145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6133600 0.9547044 0.7565648 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.4575286232 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 = 497.4455219577 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000004 -0.000035 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864769522 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001581 0.000000682 -0.000000001 2 6 -0.000001489 0.000000180 0.000004228 3 1 0.000001198 0.000000849 -0.000003497 4 1 -0.000000117 0.000002862 0.000001433 5 6 0.000022997 -0.000001605 -0.000008827 6 1 -0.000001206 -0.000001622 0.000004670 7 6 -0.000007896 0.000005234 0.000002967 8 1 0.000000659 -0.000002101 -0.000003105 9 1 -0.000000719 0.000002217 -0.000005588 10 6 0.000010406 -0.000018241 0.000002915 11 1 -0.000002000 0.000004762 0.000002345 12 6 0.000000953 0.000001574 0.000000103 13 1 0.000000504 -0.000002597 -0.000001324 14 1 -0.000001275 -0.000000080 -0.000003548 15 1 -0.000001495 -0.000000273 0.000000489 16 8 -0.000019841 0.000004699 0.000003858 17 8 -0.000002517 -0.000002060 -0.000004608 18 1 0.000007918 -0.000002446 0.000005317 19 8 -0.000011583 0.000014869 -0.000008661 20 8 0.000007085 -0.000006903 0.000010834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022997 RMS 0.000006517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015172 RMS 0.000003405 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.93D-08 DEPred=-2.73D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 3.21D-03 DXMaxT set to 4.55D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00327 0.00435 0.00463 0.00538 Eigenvalues --- 0.00769 0.01315 0.03523 0.04077 0.04255 Eigenvalues --- 0.04729 0.04837 0.05180 0.05659 0.05676 Eigenvalues --- 0.05707 0.05801 0.07822 0.07948 0.08731 Eigenvalues --- 0.12515 0.15781 0.15867 0.15998 0.16006 Eigenvalues --- 0.16127 0.16206 0.16444 0.17182 0.18870 Eigenvalues --- 0.20270 0.20839 0.24370 0.26774 0.28799 Eigenvalues --- 0.29028 0.29831 0.30826 0.33150 0.33556 Eigenvalues --- 0.33792 0.34139 0.34189 0.34222 0.34232 Eigenvalues --- 0.34252 0.34381 0.34855 0.35326 0.35338 Eigenvalues --- 0.37029 0.43271 0.53871 0.57694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.32953837D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09248 0.03951 -0.22801 0.08013 0.01589 Iteration 1 RMS(Cart)= 0.00019413 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05467 0.00000 0.00001 0.00000 0.00001 2.05468 R2 2.05946 0.00000 0.00001 0.00000 0.00001 2.05947 R3 2.05749 0.00000 0.00001 0.00000 0.00001 2.05750 R4 2.86579 0.00000 0.00000 0.00001 0.00002 2.86581 R5 2.07241 0.00000 0.00001 0.00000 0.00001 2.07242 R6 2.88550 0.00001 0.00001 0.00002 0.00003 2.88553 R7 2.69535 -0.00002 -0.00003 -0.00003 -0.00006 2.69529 R8 2.05945 0.00000 0.00001 0.00000 0.00001 2.05945 R9 2.06239 0.00001 0.00002 0.00000 0.00002 2.06241 R10 2.86737 0.00000 0.00001 0.00000 0.00000 2.86737 R11 2.06246 0.00000 0.00001 -0.00001 0.00000 2.06246 R12 2.86183 0.00000 0.00000 0.00001 0.00001 2.86184 R13 2.77196 0.00001 0.00003 0.00002 0.00005 2.77201 R14 2.05808 0.00000 0.00001 -0.00001 0.00001 2.05809 R15 2.05728 0.00000 0.00001 0.00000 0.00001 2.05729 R16 2.05769 0.00000 0.00000 0.00000 0.00001 2.05770 R17 2.69370 0.00001 0.00004 0.00000 0.00004 2.69374 R18 1.81809 0.00001 0.00002 0.00000 0.00002 1.81811 R19 2.45620 -0.00001 -0.00006 0.00000 -0.00005 2.45614 A1 1.88860 0.00000 -0.00001 0.00000 -0.00001 1.88859 A2 1.89913 0.00000 0.00000 0.00000 -0.00001 1.89913 A3 1.92298 0.00000 0.00000 0.00001 0.00001 1.92298 A4 1.89979 0.00000 0.00000 -0.00001 -0.00001 1.89978 A5 1.92704 0.00000 0.00000 -0.00002 -0.00002 1.92702 A6 1.92558 0.00000 0.00001 0.00002 0.00003 1.92561 A7 1.91816 0.00000 0.00001 0.00000 0.00001 1.91817 A8 2.00049 0.00000 -0.00003 0.00000 -0.00003 2.00046 A9 1.82079 0.00000 0.00000 0.00002 0.00002 1.82081 A10 1.91125 0.00000 0.00000 -0.00002 -0.00002 1.91124 A11 1.88489 0.00000 0.00004 -0.00002 0.00003 1.88491 A12 1.92359 0.00000 -0.00002 0.00002 0.00000 1.92359 A13 1.87817 0.00000 0.00000 0.00000 0.00000 1.87817 A14 1.92198 0.00000 0.00001 -0.00001 0.00001 1.92199 A15 2.01443 0.00000 0.00000 0.00002 0.00002 2.01444 A16 1.87419 0.00000 -0.00003 -0.00001 -0.00003 1.87416 A17 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A18 1.90646 0.00000 0.00001 -0.00001 0.00000 1.90646 A19 1.92836 0.00000 0.00001 0.00004 0.00006 1.92842 A20 1.97731 0.00000 -0.00002 0.00002 0.00000 1.97731 A21 1.94582 0.00000 0.00000 -0.00004 -0.00004 1.94578 A22 1.92792 0.00000 0.00001 0.00003 0.00005 1.92797 A23 1.76483 0.00000 0.00001 -0.00004 -0.00002 1.76481 A24 1.90825 0.00000 -0.00001 -0.00003 -0.00004 1.90821 A25 1.91135 0.00000 0.00002 -0.00001 0.00002 1.91137 A26 1.92642 0.00000 0.00001 -0.00001 0.00000 1.92643 A27 1.93265 0.00000 -0.00001 0.00002 0.00000 1.93266 A28 1.89712 0.00000 -0.00001 0.00000 -0.00001 1.89711 A29 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A30 1.90032 0.00000 0.00000 0.00000 -0.00001 1.90031 A31 1.89401 0.00001 0.00000 0.00001 0.00000 1.89401 A32 1.76409 0.00001 -0.00002 0.00003 0.00002 1.76410 A33 1.96480 -0.00001 0.00001 -0.00003 -0.00002 1.96477 D1 -1.05938 0.00000 -0.00013 -0.00016 -0.00029 -1.05967 D2 1.10165 0.00000 -0.00015 -0.00018 -0.00033 1.10132 D3 -3.07640 0.00000 -0.00019 -0.00015 -0.00033 -3.07673 D4 3.13866 0.00000 -0.00012 -0.00015 -0.00027 3.13839 D5 -0.98350 0.00000 -0.00013 -0.00018 -0.00031 -0.98381 D6 1.12164 0.00000 -0.00017 -0.00014 -0.00031 1.12133 D7 1.03793 0.00000 -0.00013 -0.00014 -0.00027 1.03766 D8 -3.08423 0.00000 -0.00015 -0.00017 -0.00031 -3.08455 D9 -0.97909 0.00000 -0.00018 -0.00013 -0.00031 -0.97941 D10 2.81458 0.00000 -0.00010 0.00001 -0.00009 2.81449 D11 0.77688 0.00000 -0.00007 0.00002 -0.00005 0.77682 D12 -1.39135 0.00000 -0.00009 0.00002 -0.00007 -1.39142 D13 -1.30390 0.00000 -0.00011 -0.00001 -0.00012 -1.30402 D14 2.94158 0.00000 -0.00009 0.00000 -0.00008 2.94150 D15 0.77336 0.00000 -0.00011 0.00000 -0.00010 0.77325 D16 0.76722 0.00000 -0.00007 -0.00003 -0.00010 0.76713 D17 -1.27049 0.00000 -0.00004 -0.00002 -0.00006 -1.27055 D18 2.84448 0.00000 -0.00007 -0.00001 -0.00008 2.84440 D19 2.97781 0.00000 -0.00005 0.00005 0.00000 2.97781 D20 0.93760 0.00000 -0.00008 0.00005 -0.00003 0.93757 D21 -1.14959 0.00000 -0.00009 0.00007 -0.00002 -1.14961 D22 -0.77627 0.00000 0.00009 0.00025 0.00034 -0.77593 D23 -2.95010 0.00000 0.00008 0.00016 0.00024 -2.94986 D24 1.17170 0.00000 0.00011 0.00021 0.00032 1.17203 D25 1.30954 0.00000 0.00010 0.00026 0.00036 1.30990 D26 -0.86429 0.00000 0.00008 0.00017 0.00025 -0.86403 D27 -3.02567 0.00000 0.00012 0.00022 0.00034 -3.02533 D28 -2.95257 0.00000 0.00007 0.00025 0.00032 -2.95226 D29 1.15678 0.00000 0.00006 0.00016 0.00022 1.15700 D30 -1.00460 0.00000 0.00009 0.00021 0.00030 -1.00430 D31 1.10123 0.00000 0.00000 0.00005 0.00005 1.10128 D32 -0.98673 0.00000 0.00000 0.00006 0.00006 -0.98667 D33 -3.09235 0.00000 0.00000 0.00006 0.00006 -3.09228 D34 -1.07284 0.00000 -0.00001 -0.00004 -0.00006 -1.07290 D35 3.12239 0.00000 -0.00002 -0.00003 -0.00005 3.12233 D36 1.01677 0.00000 -0.00001 -0.00003 -0.00005 1.01672 D37 -3.00017 0.00000 -0.00003 0.00000 -0.00003 -3.00020 D38 1.19506 0.00000 -0.00003 0.00001 -0.00002 1.19503 D39 -0.91056 0.00000 -0.00003 0.00001 -0.00002 -0.91058 D40 1.10016 0.00000 -0.00004 -0.00021 -0.00025 1.09991 D41 -3.13346 0.00000 -0.00002 -0.00019 -0.00021 -3.13367 D42 -1.09980 0.00000 0.00000 -0.00018 -0.00019 -1.09999 D43 -1.91333 0.00000 -0.00037 0.00017 -0.00020 -1.91353 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-6.076858D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5165 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0967 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5269 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4263 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0898 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5173 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0914 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5144 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4669 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4254 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2085 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8123 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1785 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8497 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4115 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3273 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9025 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.6199 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.3238 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.5068 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.996 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2135 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.6112 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.1214 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.4181 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.3834 -DE/DX = 0.0 ! ! A17 A(8,7,10) 106.7221 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.2323 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.487 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2918 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.4872 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4618 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.1175 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.3345 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.5125 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.3759 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7328 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.697 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5944 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8803 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5186 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.0747 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5747 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.6977 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 63.1199 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -176.2645 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.8322 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.3502 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 64.2654 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.4688 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.7135 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -56.0979 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 161.2637 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 44.5117 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -79.7183 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -74.7079 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 168.5401 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 44.3101 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 43.9585 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -72.7935 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 162.9765 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 170.6158 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 53.7205 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.8664 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -44.4768 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -169.0281 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 67.1337 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 75.0314 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -49.52 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -173.3581 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -169.1701 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 66.2786 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -57.5596 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 63.0956 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -56.5355 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -177.1783 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -61.4694 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 178.8995 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 58.2567 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -171.8972 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 68.4717 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -52.1711 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 63.0344 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -179.5341 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -63.0139 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -109.6255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.046067 2.194398 0.604414 2 6 0 0.956346 1.882091 0.098403 3 1 0 0.864999 2.139618 -0.956605 4 1 0 1.798229 2.427305 0.521972 5 6 0 1.159889 0.388288 0.262494 6 1 0 1.253706 0.138924 1.326311 7 6 0 0.070725 -0.475331 -0.369512 8 1 0 0.474399 -1.480659 -0.488063 9 1 0 -0.173281 -0.102369 -1.365728 10 6 0 -1.205428 -0.609959 0.440208 11 1 0 -0.973654 -0.795747 1.490416 12 6 0 -2.142488 -1.674249 -0.091451 13 1 0 -1.661147 -2.648928 -0.024871 14 1 0 -2.388129 -1.476789 -1.133498 15 1 0 -3.063590 -1.701541 0.488626 16 8 0 2.416218 0.132581 -0.362511 17 8 0 2.802394 -1.208206 -0.070889 18 1 0 3.539235 -1.061732 0.530138 19 8 0 -1.921842 0.666878 0.530258 20 8 0 -2.318525 1.099317 -0.629494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087286 0.000000 3 H 1.763642 1.089819 0.000000 4 H 1.769495 1.088777 1.771969 0.000000 5 C 2.149312 1.516511 2.154140 2.152300 0.000000 6 H 2.490884 2.152862 3.060323 2.485991 1.096672 7 C 2.841936 2.561389 2.795266 3.493467 1.526941 8 H 3.857851 3.447362 3.671308 4.247926 2.127485 9 H 3.033927 2.712530 2.504378 3.721493 2.160831 10 C 3.075325 3.316687 3.714556 4.272424 2.573480 11 H 3.281127 3.582376 4.240863 4.359963 2.731617 12 C 4.498937 4.720845 4.933462 5.720864 3.909607 13 H 5.173818 5.234177 5.493607 6.167209 4.155178 14 H 4.735321 4.897465 4.867497 5.958869 4.244495 15 H 4.986153 5.399498 5.681286 6.378539 4.717658 16 O 3.286891 2.324749 2.605269 2.535741 1.426317 17 O 4.430699 3.603678 3.968113 3.817954 2.314684 18 H 4.775994 3.940026 4.428383 3.899301 2.799192 19 O 2.492284 3.153919 3.485141 4.115592 3.105861 20 O 2.883232 3.444902 3.365123 4.476281 3.660679 6 7 8 9 10 6 H 0.000000 7 C 2.156982 0.000000 8 H 2.553883 1.089812 0.000000 9 H 3.056401 1.091369 1.757688 0.000000 10 C 2.719070 1.517346 2.107516 2.141117 0.000000 11 H 2.421089 2.157017 2.545651 3.046133 1.091408 12 C 4.102655 2.532397 2.653841 2.823538 1.514417 13 H 4.253726 2.800479 2.477894 3.239847 2.140415 14 H 4.682323 2.762708 2.934394 2.616966 2.150983 15 H 4.767397 3.473316 3.676965 3.788122 2.155612 16 O 2.050267 2.423003 2.527640 2.786960 3.783126 17 O 2.483015 2.843993 2.380719 3.428429 4.084330 18 H 2.701686 3.630949 3.256601 4.277553 4.766970 19 O 3.316103 2.466688 3.375035 2.691462 1.466858 20 O 4.184299 2.873260 3.804826 2.566741 2.303231 11 12 13 14 15 11 H 0.000000 12 C 2.154122 0.000000 13 H 2.490587 1.089091 0.000000 14 H 3.057692 1.088665 1.769595 0.000000 15 H 2.488349 1.088882 1.768634 1.771453 0.000000 16 O 3.973205 4.911202 4.947292 5.125060 5.840953 17 O 4.106864 4.966837 4.690522 5.304979 5.913222 18 H 4.621584 5.748349 5.465455 6.170380 6.633880 19 O 1.990034 2.432301 3.372047 2.753328 2.629588 20 O 3.145467 2.830751 3.853188 2.625868 3.106464 16 17 18 19 20 16 O 0.000000 17 O 1.425442 0.000000 18 H 1.866647 0.962093 0.000000 19 O 4.461084 5.118176 5.728128 0.000000 20 O 4.839798 5.644512 6.350451 1.299763 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.035133 2.194671 0.609593 2 6 0 0.948085 1.879530 0.110197 3 1 0 0.862476 2.131372 -0.946662 4 1 0 1.787750 2.426919 0.535361 5 6 0 1.150516 0.386609 0.283440 6 1 0 1.238549 0.142976 1.349078 7 6 0 0.064653 -0.480277 -0.349772 8 1 0 0.468811 -1.486277 -0.460717 9 1 0 -0.173914 -0.112664 -1.349289 10 6 0 -1.215874 -0.610381 0.453758 11 1 0 -0.989803 -0.790529 1.506188 12 6 0 -2.150208 -1.677412 -0.077207 13 1 0 -1.669380 -2.651775 -0.002772 14 1 0 -2.390189 -1.485545 -1.121615 15 1 0 -3.074434 -1.701463 0.498025 16 8 0 2.410164 0.127383 -0.333382 17 8 0 2.794559 -1.211858 -0.032450 18 1 0 3.528165 -1.062232 0.571749 19 8 0 -1.932574 0.667009 0.533048 20 8 0 -2.322924 1.093233 -0.631145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6133600 0.9547044 0.7565648 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37283 -19.32224 -19.31697 -19.31561 -10.36182 Alpha occ. eigenvalues -- -10.35017 -10.29294 -10.29046 -10.28009 -1.30836 Alpha occ. eigenvalues -- -1.24138 -1.02746 -0.99104 -0.89092 -0.85330 Alpha occ. eigenvalues -- -0.80216 -0.71319 -0.68975 -0.63631 -0.61856 Alpha occ. eigenvalues -- -0.60838 -0.59642 -0.57289 -0.55698 -0.52542 Alpha occ. eigenvalues -- -0.50627 -0.50089 -0.48974 -0.48134 -0.46850 Alpha occ. eigenvalues -- -0.45072 -0.44129 -0.43010 -0.39482 -0.36828 Alpha occ. eigenvalues -- -0.36535 -0.35888 Alpha virt. eigenvalues -- 0.02600 0.03449 0.03936 0.04185 0.05371 Alpha virt. eigenvalues -- 0.05559 0.05729 0.06426 0.07348 0.07969 Alpha virt. eigenvalues -- 0.08229 0.09683 0.09978 0.10363 0.11313 Alpha virt. eigenvalues -- 0.11523 0.11899 0.12249 0.13019 0.13453 Alpha virt. eigenvalues -- 0.13949 0.14420 0.14611 0.14889 0.15483 Alpha virt. eigenvalues -- 0.16014 0.16047 0.16350 0.17104 0.17558 Alpha virt. eigenvalues -- 0.18314 0.18628 0.19031 0.20004 0.20189 Alpha virt. eigenvalues -- 0.21274 0.21932 0.22587 0.22980 0.23260 Alpha virt. eigenvalues -- 0.23823 0.24175 0.24662 0.24881 0.25594 Alpha virt. eigenvalues -- 0.26271 0.26419 0.26954 0.27008 0.27840 Alpha virt. eigenvalues -- 0.28554 0.29380 0.29665 0.30124 0.30266 Alpha virt. eigenvalues -- 0.30763 0.31106 0.32100 0.32173 0.33000 Alpha virt. eigenvalues -- 0.33409 0.33852 0.34899 0.35095 0.35564 Alpha virt. eigenvalues -- 0.35927 0.36352 0.37367 0.37934 0.38132 Alpha virt. eigenvalues -- 0.38736 0.38994 0.39348 0.39862 0.40400 Alpha virt. eigenvalues -- 0.40662 0.41340 0.41580 0.42089 0.42664 Alpha virt. eigenvalues -- 0.43183 0.43498 0.44028 0.44241 0.44944 Alpha virt. eigenvalues -- 0.45216 0.45523 0.45885 0.46092 0.47150 Alpha virt. eigenvalues -- 0.47461 0.47881 0.48615 0.49474 0.49705 Alpha virt. eigenvalues -- 0.50633 0.50861 0.51351 0.52148 0.52419 Alpha virt. eigenvalues -- 0.52780 0.54303 0.55004 0.55285 0.55446 Alpha virt. eigenvalues -- 0.56254 0.56403 0.57308 0.58211 0.59204 Alpha virt. eigenvalues -- 0.59764 0.59878 0.60373 0.60714 0.61398 Alpha virt. eigenvalues -- 0.61794 0.62461 0.63933 0.65011 0.65536 Alpha virt. eigenvalues -- 0.66317 0.66447 0.67434 0.67678 0.69686 Alpha virt. eigenvalues -- 0.70756 0.71188 0.72119 0.72640 0.73367 Alpha virt. eigenvalues -- 0.73511 0.74264 0.74907 0.75979 0.76330 Alpha virt. eigenvalues -- 0.76729 0.76922 0.78077 0.79032 0.80016 Alpha virt. eigenvalues -- 0.80697 0.81142 0.81383 0.82184 0.82622 Alpha virt. eigenvalues -- 0.83749 0.84784 0.84843 0.85671 0.86124 Alpha virt. eigenvalues -- 0.86359 0.87139 0.87297 0.88171 0.88471 Alpha virt. eigenvalues -- 0.89804 0.90404 0.91044 0.91444 0.92504 Alpha virt. eigenvalues -- 0.93090 0.93561 0.93862 0.94604 0.95575 Alpha virt. eigenvalues -- 0.96101 0.96253 0.97006 0.97034 0.98386 Alpha virt. eigenvalues -- 0.98446 0.99543 1.00025 1.00473 1.01145 Alpha virt. eigenvalues -- 1.02592 1.02970 1.03430 1.04018 1.04262 Alpha virt. eigenvalues -- 1.05129 1.05467 1.06062 1.06146 1.07664 Alpha virt. eigenvalues -- 1.08063 1.08352 1.08893 1.09946 1.10989 Alpha virt. eigenvalues -- 1.11736 1.12145 1.13117 1.13278 1.14442 Alpha virt. eigenvalues -- 1.15441 1.16744 1.16837 1.17230 1.17816 Alpha virt. eigenvalues -- 1.18522 1.19489 1.20523 1.21046 1.21899 Alpha virt. eigenvalues -- 1.22879 1.23895 1.24900 1.25311 1.25773 Alpha virt. eigenvalues -- 1.26519 1.27035 1.28522 1.29526 1.29877 Alpha virt. eigenvalues -- 1.31029 1.32013 1.32629 1.33262 1.33660 Alpha virt. eigenvalues -- 1.33896 1.34588 1.34827 1.37645 1.37915 Alpha virt. eigenvalues -- 1.39429 1.40171 1.40658 1.40875 1.41828 Alpha virt. eigenvalues -- 1.43275 1.44261 1.44417 1.45587 1.45937 Alpha virt. eigenvalues -- 1.47599 1.47965 1.48938 1.49618 1.50328 Alpha virt. eigenvalues -- 1.51759 1.52301 1.52738 1.53777 1.54387 Alpha virt. eigenvalues -- 1.55736 1.56598 1.57203 1.57343 1.57649 Alpha virt. eigenvalues -- 1.58286 1.59289 1.59668 1.60699 1.60965 Alpha virt. eigenvalues -- 1.62696 1.62757 1.63284 1.63988 1.65164 Alpha virt. eigenvalues -- 1.65388 1.65633 1.66880 1.67572 1.68429 Alpha virt. eigenvalues -- 1.69101 1.70014 1.70979 1.71754 1.72714 Alpha virt. eigenvalues -- 1.74408 1.74739 1.75368 1.75831 1.76370 Alpha virt. eigenvalues -- 1.77296 1.78861 1.80597 1.80848 1.81442 Alpha virt. eigenvalues -- 1.81666 1.83166 1.83774 1.85064 1.85483 Alpha virt. eigenvalues -- 1.85628 1.86496 1.87813 1.88746 1.89498 Alpha virt. eigenvalues -- 1.89723 1.91039 1.92079 1.92728 1.93984 Alpha virt. eigenvalues -- 1.96090 1.96373 1.97649 1.97901 1.98933 Alpha virt. eigenvalues -- 2.00448 2.01797 2.02827 2.04704 2.05891 Alpha virt. eigenvalues -- 2.06897 2.07778 2.08450 2.09478 2.10460 Alpha virt. eigenvalues -- 2.11444 2.11495 2.13870 2.14057 2.14495 Alpha virt. eigenvalues -- 2.16471 2.17010 2.18256 2.18333 2.19107 Alpha virt. eigenvalues -- 2.20081 2.20989 2.22834 2.23152 2.25141 Alpha virt. eigenvalues -- 2.25911 2.27290 2.27855 2.29404 2.29847 Alpha virt. eigenvalues -- 2.30726 2.33577 2.34033 2.35743 2.36125 Alpha virt. eigenvalues -- 2.37722 2.38170 2.38304 2.40030 2.41340 Alpha virt. eigenvalues -- 2.43188 2.43808 2.45740 2.46284 2.50041 Alpha virt. eigenvalues -- 2.50707 2.52407 2.52630 2.54337 2.56098 Alpha virt. eigenvalues -- 2.59177 2.59898 2.60559 2.62380 2.65161 Alpha virt. eigenvalues -- 2.66489 2.68488 2.69669 2.70678 2.72552 Alpha virt. eigenvalues -- 2.74513 2.77118 2.79525 2.79984 2.80577 Alpha virt. eigenvalues -- 2.82267 2.83257 2.84168 2.86742 2.90095 Alpha virt. eigenvalues -- 2.92535 2.93680 2.94518 2.96616 2.97577 Alpha virt. eigenvalues -- 2.99617 3.01915 3.04218 3.07592 3.08636 Alpha virt. eigenvalues -- 3.11309 3.13368 3.16191 3.18018 3.20050 Alpha virt. eigenvalues -- 3.21611 3.22453 3.25736 3.26780 3.28706 Alpha virt. eigenvalues -- 3.29337 3.29979 3.30867 3.31559 3.32824 Alpha virt. eigenvalues -- 3.36581 3.39111 3.39977 3.42076 3.43992 Alpha virt. eigenvalues -- 3.45260 3.45515 3.46470 3.48641 3.49532 Alpha virt. eigenvalues -- 3.50273 3.50544 3.52896 3.54236 3.54418 Alpha virt. eigenvalues -- 3.56390 3.56917 3.58869 3.59805 3.61577 Alpha virt. eigenvalues -- 3.63700 3.63810 3.66107 3.66904 3.67540 Alpha virt. eigenvalues -- 3.69609 3.70091 3.70680 3.71821 3.73853 Alpha virt. eigenvalues -- 3.74630 3.75261 3.75807 3.76496 3.77233 Alpha virt. eigenvalues -- 3.79875 3.82265 3.83893 3.84744 3.86437 Alpha virt. eigenvalues -- 3.87073 3.90579 3.91065 3.92735 3.94846 Alpha virt. eigenvalues -- 3.95609 3.98546 3.99273 3.99848 4.01634 Alpha virt. eigenvalues -- 4.02449 4.02594 4.03725 4.04419 4.05325 Alpha virt. eigenvalues -- 4.06449 4.08607 4.09967 4.10358 4.11318 Alpha virt. eigenvalues -- 4.13624 4.13979 4.15856 4.17641 4.19270 Alpha virt. eigenvalues -- 4.20366 4.20386 4.22193 4.24349 4.26824 Alpha virt. eigenvalues -- 4.29075 4.30075 4.31706 4.32514 4.34691 Alpha virt. eigenvalues -- 4.35135 4.38596 4.40655 4.41013 4.41645 Alpha virt. eigenvalues -- 4.43323 4.46748 4.47436 4.49231 4.50859 Alpha virt. eigenvalues -- 4.52499 4.54477 4.56644 4.57543 4.58227 Alpha virt. eigenvalues -- 4.58423 4.59918 4.61289 4.63513 4.64193 Alpha virt. eigenvalues -- 4.66515 4.68530 4.69594 4.70106 4.71002 Alpha virt. eigenvalues -- 4.71435 4.74264 4.75961 4.76937 4.79626 Alpha virt. eigenvalues -- 4.81084 4.82615 4.84647 4.85893 4.87934 Alpha virt. eigenvalues -- 4.88647 4.92587 4.94027 4.97071 4.97910 Alpha virt. eigenvalues -- 4.98533 5.01431 5.02911 5.03814 5.05680 Alpha virt. eigenvalues -- 5.06405 5.07941 5.08821 5.10995 5.11636 Alpha virt. eigenvalues -- 5.14244 5.16109 5.17081 5.18612 5.19922 Alpha virt. eigenvalues -- 5.20233 5.22048 5.23674 5.24675 5.26061 Alpha virt. eigenvalues -- 5.28902 5.30895 5.32108 5.33136 5.35726 Alpha virt. eigenvalues -- 5.37877 5.40954 5.43707 5.45981 5.46976 Alpha virt. eigenvalues -- 5.50601 5.52770 5.54488 5.58645 5.60024 Alpha virt. eigenvalues -- 5.61859 5.64696 5.65724 5.67260 5.72870 Alpha virt. eigenvalues -- 5.75765 5.81900 5.83527 5.87380 5.90229 Alpha virt. eigenvalues -- 5.90867 5.94000 5.94541 5.97726 6.00391 Alpha virt. eigenvalues -- 6.01557 6.02614 6.03222 6.06132 6.10352 Alpha virt. eigenvalues -- 6.15507 6.21984 6.26087 6.27967 6.29615 Alpha virt. eigenvalues -- 6.30210 6.31590 6.36244 6.36846 6.44000 Alpha virt. eigenvalues -- 6.44576 6.49158 6.51112 6.51827 6.55473 Alpha virt. eigenvalues -- 6.56096 6.60015 6.62691 6.64628 6.67079 Alpha virt. eigenvalues -- 6.68574 6.70184 6.72608 6.73554 6.76394 Alpha virt. eigenvalues -- 6.80133 6.81898 6.86859 6.89467 6.90896 Alpha virt. eigenvalues -- 6.92182 6.96326 6.97325 6.99702 7.02142 Alpha virt. eigenvalues -- 7.04345 7.08803 7.11020 7.16889 7.17829 Alpha virt. eigenvalues -- 7.20697 7.24865 7.25090 7.29625 7.32977 Alpha virt. eigenvalues -- 7.38177 7.46956 7.47611 7.61671 7.72006 Alpha virt. eigenvalues -- 7.77490 7.81780 7.97770 8.23158 8.27577 Alpha virt. eigenvalues -- 8.37059 13.47562 14.83281 15.45596 15.63278 Alpha virt. eigenvalues -- 17.46759 17.62385 17.89216 18.37164 19.11582 Beta occ. eigenvalues -- -19.36390 -19.31696 -19.31561 -19.30549 -10.36216 Beta occ. eigenvalues -- -10.35018 -10.29273 -10.29024 -10.28009 -1.27988 Beta occ. eigenvalues -- -1.24136 -1.02725 -0.96572 -0.87889 -0.84886 Beta occ. eigenvalues -- -0.80150 -0.70811 -0.68428 -0.63554 -0.61205 Beta occ. eigenvalues -- -0.59556 -0.57858 -0.55233 -0.54225 -0.52064 Beta occ. eigenvalues -- -0.50405 -0.49399 -0.48514 -0.48054 -0.45275 Beta occ. eigenvalues -- -0.44088 -0.43829 -0.42940 -0.39317 -0.36082 Beta occ. eigenvalues -- -0.34844 Beta virt. eigenvalues -- -0.03244 0.02599 0.03475 0.03930 0.04205 Beta virt. eigenvalues -- 0.05397 0.05569 0.05762 0.06397 0.07355 Beta virt. eigenvalues -- 0.08001 0.08245 0.09712 0.10002 0.10425 Beta virt. eigenvalues -- 0.11338 0.11562 0.11915 0.12274 0.13046 Beta virt. eigenvalues -- 0.13479 0.14010 0.14471 0.14624 0.14951 Beta virt. eigenvalues -- 0.15582 0.16051 0.16174 0.16449 0.17151 Beta virt. eigenvalues -- 0.17589 0.18473 0.18689 0.19141 0.20054 Beta virt. eigenvalues -- 0.20215 0.21265 0.22019 0.22638 0.23003 Beta virt. eigenvalues -- 0.23370 0.24194 0.24395 0.24799 0.25145 Beta virt. eigenvalues -- 0.25805 0.26308 0.26573 0.27041 0.27095 Beta virt. eigenvalues -- 0.27908 0.28588 0.29465 0.29844 0.30242 Beta virt. eigenvalues -- 0.30398 0.30934 0.31112 0.32165 0.32255 Beta virt. eigenvalues -- 0.33030 0.33426 0.33866 0.34927 0.35109 Beta virt. eigenvalues -- 0.35580 0.35958 0.36352 0.37433 0.37970 Beta virt. eigenvalues -- 0.38159 0.38774 0.39044 0.39405 0.39872 Beta virt. eigenvalues -- 0.40441 0.40684 0.41353 0.41585 0.42124 Beta virt. eigenvalues -- 0.42678 0.43170 0.43506 0.44073 0.44311 Beta virt. eigenvalues -- 0.44957 0.45247 0.45563 0.45903 0.46147 Beta virt. eigenvalues -- 0.47165 0.47480 0.47909 0.48646 0.49502 Beta virt. eigenvalues -- 0.49709 0.50691 0.50873 0.51384 0.52169 Beta virt. eigenvalues -- 0.52455 0.52820 0.54338 0.54997 0.55285 Beta virt. eigenvalues -- 0.55540 0.56348 0.56428 0.57324 0.58233 Beta virt. eigenvalues -- 0.59273 0.59809 0.59904 0.60400 0.60763 Beta virt. eigenvalues -- 0.61434 0.61822 0.62484 0.63990 0.65104 Beta virt. eigenvalues -- 0.65566 0.66334 0.66498 0.67493 0.67713 Beta virt. eigenvalues -- 0.69729 0.70797 0.71430 0.72155 0.72676 Beta virt. eigenvalues -- 0.73426 0.73531 0.74398 0.74932 0.76120 Beta virt. eigenvalues -- 0.76436 0.76759 0.76991 0.78171 0.79047 Beta virt. eigenvalues -- 0.80031 0.80709 0.81255 0.81467 0.82279 Beta virt. eigenvalues -- 0.82637 0.83770 0.84803 0.84950 0.85726 Beta virt. eigenvalues -- 0.86154 0.86377 0.87207 0.87407 0.88208 Beta virt. eigenvalues -- 0.88747 0.89835 0.90464 0.91149 0.91543 Beta virt. eigenvalues -- 0.92569 0.93287 0.93591 0.93983 0.94650 Beta virt. eigenvalues -- 0.95608 0.96193 0.96338 0.97078 0.97120 Beta virt. eigenvalues -- 0.98469 0.98504 0.99622 1.00071 1.00595 Beta virt. eigenvalues -- 1.01330 1.02672 1.03020 1.03519 1.04140 Beta virt. eigenvalues -- 1.04287 1.05207 1.05475 1.06110 1.06290 Beta virt. eigenvalues -- 1.07694 1.08132 1.08386 1.08953 1.09968 Beta virt. eigenvalues -- 1.11053 1.11771 1.12188 1.13164 1.13352 Beta virt. eigenvalues -- 1.14521 1.15524 1.16776 1.16938 1.17235 Beta virt. eigenvalues -- 1.17859 1.18539 1.19548 1.20520 1.21098 Beta virt. eigenvalues -- 1.22006 1.22932 1.24027 1.24946 1.25333 Beta virt. eigenvalues -- 1.25784 1.26621 1.27085 1.28632 1.29560 Beta virt. eigenvalues -- 1.29956 1.31058 1.32073 1.32658 1.33272 Beta virt. eigenvalues -- 1.33701 1.34084 1.34618 1.34982 1.37674 Beta virt. eigenvalues -- 1.37941 1.39497 1.40238 1.40719 1.40932 Beta virt. eigenvalues -- 1.41934 1.43296 1.44295 1.44605 1.45691 Beta virt. eigenvalues -- 1.46140 1.47636 1.48081 1.48981 1.49712 Beta virt. eigenvalues -- 1.50354 1.51774 1.52409 1.52789 1.53839 Beta virt. eigenvalues -- 1.54452 1.55840 1.56642 1.57252 1.57397 Beta virt. eigenvalues -- 1.57749 1.58352 1.59362 1.59685 1.60740 Beta virt. eigenvalues -- 1.61078 1.62737 1.62822 1.63462 1.64006 Beta virt. eigenvalues -- 1.65254 1.65435 1.65684 1.66927 1.67634 Beta virt. eigenvalues -- 1.68632 1.69124 1.70057 1.71004 1.71837 Beta virt. eigenvalues -- 1.72771 1.74491 1.74856 1.75554 1.75966 Beta virt. eigenvalues -- 1.76451 1.77378 1.78943 1.80658 1.80914 Beta virt. eigenvalues -- 1.81558 1.81745 1.83362 1.83888 1.85178 Beta virt. eigenvalues -- 1.85542 1.85755 1.86583 1.87934 1.88831 Beta virt. eigenvalues -- 1.89573 1.89911 1.91121 1.92141 1.92869 Beta virt. eigenvalues -- 1.94120 1.96309 1.96467 1.97752 1.97990 Beta virt. eigenvalues -- 1.99053 2.00596 2.01978 2.02964 2.04836 Beta virt. eigenvalues -- 2.06043 2.07111 2.08142 2.08545 2.09590 Beta virt. eigenvalues -- 2.10597 2.11563 2.11604 2.14132 2.14243 Beta virt. eigenvalues -- 2.14734 2.16758 2.17165 2.18341 2.18672 Beta virt. eigenvalues -- 2.19559 2.20277 2.21221 2.23021 2.23482 Beta virt. eigenvalues -- 2.25711 2.26505 2.27572 2.28408 2.29732 Beta virt. eigenvalues -- 2.30197 2.30934 2.34005 2.34226 2.36008 Beta virt. eigenvalues -- 2.36373 2.37990 2.38730 2.38982 2.40192 Beta virt. eigenvalues -- 2.41464 2.43830 2.44113 2.45934 2.46430 Beta virt. eigenvalues -- 2.50204 2.50965 2.52561 2.52843 2.54722 Beta virt. eigenvalues -- 2.56359 2.59451 2.60200 2.61028 2.62598 Beta virt. eigenvalues -- 2.65425 2.66882 2.68752 2.69849 2.70990 Beta virt. eigenvalues -- 2.72809 2.74659 2.77499 2.79664 2.80237 Beta virt. eigenvalues -- 2.80704 2.82430 2.83631 2.84390 2.86902 Beta virt. eigenvalues -- 2.90171 2.92787 2.94002 2.94962 2.96797 Beta virt. eigenvalues -- 2.98028 2.99725 3.02349 3.04379 3.07733 Beta virt. eigenvalues -- 3.08838 3.11567 3.13513 3.16477 3.18113 Beta virt. eigenvalues -- 3.20259 3.21823 3.22708 3.25818 3.26907 Beta virt. eigenvalues -- 3.28776 3.29434 3.30745 3.31015 3.31623 Beta virt. eigenvalues -- 3.32898 3.36699 3.39539 3.40170 3.42212 Beta virt. eigenvalues -- 3.44246 3.45343 3.45619 3.46611 3.48716 Beta virt. eigenvalues -- 3.49573 3.50327 3.50705 3.52992 3.54340 Beta virt. eigenvalues -- 3.54450 3.56427 3.56965 3.58921 3.59903 Beta virt. eigenvalues -- 3.61767 3.63793 3.64036 3.66192 3.67034 Beta virt. eigenvalues -- 3.67631 3.69661 3.70134 3.70790 3.71864 Beta virt. eigenvalues -- 3.73932 3.74754 3.75293 3.75882 3.76560 Beta virt. eigenvalues -- 3.77319 3.79922 3.82273 3.83920 3.84824 Beta virt. eigenvalues -- 3.86474 3.87110 3.90628 3.91133 3.92785 Beta virt. eigenvalues -- 3.94970 3.95674 3.98597 3.99402 3.99934 Beta virt. eigenvalues -- 4.01695 4.02487 4.02658 4.03809 4.04512 Beta virt. eigenvalues -- 4.05389 4.06509 4.08701 4.09994 4.10458 Beta virt. eigenvalues -- 4.11426 4.13668 4.14022 4.15937 4.17741 Beta virt. eigenvalues -- 4.19347 4.20404 4.20473 4.22281 4.24414 Beta virt. eigenvalues -- 4.26882 4.29122 4.30267 4.31779 4.32650 Beta virt. eigenvalues -- 4.34847 4.35262 4.39454 4.40777 4.41104 Beta virt. eigenvalues -- 4.41722 4.43449 4.46838 4.47567 4.49306 Beta virt. eigenvalues -- 4.50952 4.52560 4.54683 4.56717 4.57962 Beta virt. eigenvalues -- 4.58550 4.58823 4.60252 4.61881 4.63685 Beta virt. eigenvalues -- 4.65023 4.66722 4.68679 4.69881 4.70494 Beta virt. eigenvalues -- 4.71072 4.72005 4.74886 4.76077 4.77235 Beta virt. eigenvalues -- 4.79644 4.81160 4.82753 4.84767 4.86313 Beta virt. eigenvalues -- 4.88066 4.89262 4.92783 4.94121 4.97268 Beta virt. eigenvalues -- 4.97953 4.98735 5.01536 5.03262 5.03850 Beta virt. eigenvalues -- 5.05750 5.06454 5.08022 5.08871 5.11025 Beta virt. eigenvalues -- 5.11652 5.14305 5.16184 5.17154 5.18667 Beta virt. eigenvalues -- 5.20015 5.20326 5.22105 5.23724 5.24772 Beta virt. eigenvalues -- 5.26136 5.28950 5.30980 5.32198 5.33259 Beta virt. eigenvalues -- 5.35764 5.37960 5.40984 5.43765 5.46015 Beta virt. eigenvalues -- 5.47015 5.50624 5.52847 5.54550 5.58692 Beta virt. eigenvalues -- 5.60098 5.61953 5.64787 5.65811 5.67379 Beta virt. eigenvalues -- 5.72945 5.76427 5.81974 5.83690 5.87440 Beta virt. eigenvalues -- 5.90580 5.90904 5.94427 5.94737 5.97949 Beta virt. eigenvalues -- 6.00865 6.02028 6.03274 6.04330 6.07293 Beta virt. eigenvalues -- 6.10641 6.15585 6.22920 6.26344 6.29478 Beta virt. eigenvalues -- 6.31222 6.31754 6.34174 6.37091 6.37946 Beta virt. eigenvalues -- 6.44360 6.45462 6.49747 6.51519 6.52354 Beta virt. eigenvalues -- 6.55655 6.57779 6.61383 6.63387 6.64754 Beta virt. eigenvalues -- 6.68361 6.69325 6.72072 6.73074 6.74969 Beta virt. eigenvalues -- 6.77084 6.80257 6.87460 6.89201 6.90876 Beta virt. eigenvalues -- 6.92389 6.93528 6.96416 6.99652 7.01964 Beta virt. eigenvalues -- 7.02241 7.06023 7.08855 7.11301 7.19179 Beta virt. eigenvalues -- 7.20479 7.21773 7.24916 7.26248 7.32405 Beta virt. eigenvalues -- 7.33024 7.39671 7.47597 7.50130 7.61680 Beta virt. eigenvalues -- 7.72011 7.78512 7.81836 7.99131 8.23160 Beta virt. eigenvalues -- 8.28632 8.37065 13.50366 14.83320 15.45877 Beta virt. eigenvalues -- 15.64287 17.46767 17.62378 17.89234 18.37183 Beta virt. eigenvalues -- 19.11628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.373038 0.323385 -0.026171 -0.033301 0.032802 -0.009299 2 C 0.323385 5.991333 0.412205 0.441719 -0.124703 -0.069197 3 H -0.026171 0.412205 0.406668 0.022572 -0.028119 -0.004549 4 H -0.033301 0.441719 0.022572 0.425162 -0.043920 -0.030193 5 C 0.032802 -0.124703 -0.028119 -0.043920 5.895954 0.294620 6 H -0.009299 -0.069197 -0.004549 -0.030193 0.294620 0.568220 7 C -0.006877 0.091282 -0.017204 0.003361 -0.211646 -0.036644 8 H 0.002828 0.012432 -0.000338 -0.001434 -0.153225 -0.010213 9 H 0.015754 -0.056688 -0.041842 -0.005681 -0.047384 0.005784 10 C -0.014582 -0.045936 0.014833 -0.006572 0.155844 0.044300 11 H 0.013317 -0.011518 -0.001187 -0.001236 0.048014 -0.036419 12 C -0.002432 0.013656 0.003691 0.000910 -0.028385 0.005886 13 H -0.000104 0.000246 -0.000009 0.000025 0.005788 0.001563 14 H -0.000141 0.000466 0.000593 0.000087 0.005419 -0.000813 15 H -0.000342 -0.000006 0.000319 0.000041 -0.001779 -0.000026 16 O -0.001941 0.027861 0.006746 0.032262 -0.201582 -0.101190 17 O -0.002044 -0.007892 -0.000958 0.000048 -0.148806 0.031864 18 H 0.000162 -0.001099 -0.000615 -0.000795 0.010819 0.023366 19 O 0.010705 -0.005615 -0.003537 -0.001605 -0.020412 -0.001778 20 O -0.015325 0.009846 0.003670 0.003156 0.005869 0.000696 7 8 9 10 11 12 1 H -0.006877 0.002828 0.015754 -0.014582 0.013317 -0.002432 2 C 0.091282 0.012432 -0.056688 -0.045936 -0.011518 0.013656 3 H -0.017204 -0.000338 -0.041842 0.014833 -0.001187 0.003691 4 H 0.003361 -0.001434 -0.005681 -0.006572 -0.001236 0.000910 5 C -0.211646 -0.153225 -0.047384 0.155844 0.048014 -0.028385 6 H -0.036644 -0.010213 0.005784 0.044300 -0.036419 0.005886 7 C 6.106822 0.405057 0.214230 -0.266083 -0.097703 0.113753 8 H 0.405057 0.598794 -0.041759 -0.062118 -0.000963 0.000277 9 H 0.214230 -0.041759 0.793602 -0.037674 0.041283 -0.109985 10 C -0.266083 -0.062118 -0.037674 5.956371 0.294557 -0.228131 11 H -0.097703 -0.000963 0.041283 0.294557 0.595866 -0.181178 12 C 0.113753 0.000277 -0.109985 -0.228131 -0.181178 6.261416 13 H 0.000485 -0.010824 -0.000487 -0.026456 -0.006566 0.416602 14 H -0.017080 0.000950 -0.032225 -0.015328 -0.006234 0.397143 15 H -0.001738 0.002132 -0.004095 -0.011564 -0.016909 0.438625 16 O 0.073629 0.039302 0.036981 -0.015346 0.007255 -0.006852 17 O 0.115149 -0.074855 -0.019763 -0.006027 -0.010442 0.009348 18 H -0.016386 0.010590 -0.000030 0.002642 -0.000206 -0.000409 19 O 0.031659 -0.003125 -0.023992 -0.198257 0.018062 0.063513 20 O -0.029234 0.010715 -0.000716 -0.071181 -0.008029 0.008507 13 14 15 16 17 18 1 H -0.000104 -0.000141 -0.000342 -0.001941 -0.002044 0.000162 2 C 0.000246 0.000466 -0.000006 0.027861 -0.007892 -0.001099 3 H -0.000009 0.000593 0.000319 0.006746 -0.000958 -0.000615 4 H 0.000025 0.000087 0.000041 0.032262 0.000048 -0.000795 5 C 0.005788 0.005419 -0.001779 -0.201582 -0.148806 0.010819 6 H 0.001563 -0.000813 -0.000026 -0.101190 0.031864 0.023366 7 C 0.000485 -0.017080 -0.001738 0.073629 0.115149 -0.016386 8 H -0.010824 0.000950 0.002132 0.039302 -0.074855 0.010590 9 H -0.000487 -0.032225 -0.004095 0.036981 -0.019763 -0.000030 10 C -0.026456 -0.015328 -0.011564 -0.015346 -0.006027 0.002642 11 H -0.006566 -0.006234 -0.016909 0.007255 -0.010442 -0.000206 12 C 0.416602 0.397143 0.438625 -0.006852 0.009348 -0.000409 13 H 0.349013 -0.005722 0.006849 -0.000701 -0.000351 -0.000334 14 H -0.005722 0.395976 -0.008371 -0.000530 0.000593 -0.000039 15 H 0.006849 -0.008371 0.360553 -0.000438 0.000631 0.000013 16 O -0.000701 -0.000530 -0.000438 8.774567 -0.158763 0.000200 17 O -0.000351 0.000593 0.000631 -0.158763 8.399199 0.173966 18 H -0.000334 -0.000039 0.000013 0.000200 0.173966 0.647432 19 O -0.001756 0.013574 -0.020105 0.002422 -0.000230 0.000118 20 O -0.000694 0.015423 0.005390 0.000224 -0.000364 0.000013 19 20 1 H 0.010705 -0.015325 2 C -0.005615 0.009846 3 H -0.003537 0.003670 4 H -0.001605 0.003156 5 C -0.020412 0.005869 6 H -0.001778 0.000696 7 C 0.031659 -0.029234 8 H -0.003125 0.010715 9 H -0.023992 -0.000716 10 C -0.198257 -0.071181 11 H 0.018062 -0.008029 12 C 0.063513 0.008507 13 H -0.001756 -0.000694 14 H 0.013574 0.015423 15 H -0.020105 0.005390 16 O 0.002422 0.000224 17 O -0.000230 -0.000364 18 H 0.000118 0.000013 19 O 8.686884 -0.302642 20 O -0.302642 8.760371 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006242 -0.005908 -0.000503 -0.006818 0.003471 0.000016 2 C -0.005908 0.017651 -0.002555 0.000673 -0.004220 0.001135 3 H -0.000503 -0.002555 -0.003858 0.000955 0.000992 -0.000237 4 H -0.006818 0.000673 0.000955 0.007941 -0.002647 -0.000117 5 C 0.003471 -0.004220 0.000992 -0.002647 0.008626 0.000275 6 H 0.000016 0.001135 -0.000237 -0.000117 0.000275 -0.001072 7 C 0.001485 0.004598 -0.000177 -0.002660 0.000592 0.000290 8 H -0.002322 -0.000741 0.000735 0.001366 -0.012980 -0.003136 9 H 0.001653 0.001805 -0.000624 -0.001453 0.005834 0.000952 10 C -0.001533 -0.002546 0.000531 0.002547 -0.004425 0.001416 11 H 0.000010 -0.000583 0.000008 0.000176 0.000597 0.000564 12 C -0.000538 -0.000300 -0.000031 0.000350 0.001217 0.000184 13 H 0.000006 0.000384 -0.000014 0.000047 -0.000169 -0.000116 14 H -0.000103 -0.000410 0.000035 0.000042 0.000412 0.000065 15 H -0.000066 -0.000089 0.000006 0.000026 0.000076 0.000002 16 O 0.000098 -0.000047 -0.000035 -0.000076 -0.000392 0.000310 17 O 0.000074 -0.000121 0.000010 -0.000133 0.000113 0.000428 18 H -0.000006 0.000044 0.000005 0.000012 0.000038 -0.000185 19 O 0.007316 -0.002661 -0.001617 -0.002913 0.000445 -0.000365 20 O -0.007609 0.003684 0.002656 0.002536 0.000306 -0.000844 7 8 9 10 11 12 1 H 0.001485 -0.002322 0.001653 -0.001533 0.000010 -0.000538 2 C 0.004598 -0.000741 0.001805 -0.002546 -0.000583 -0.000300 3 H -0.000177 0.000735 -0.000624 0.000531 0.000008 -0.000031 4 H -0.002660 0.001366 -0.001453 0.002547 0.000176 0.000350 5 C 0.000592 -0.012980 0.005834 -0.004425 0.000597 0.001217 6 H 0.000290 -0.003136 0.000952 0.001416 0.000564 0.000184 7 C 0.046956 -0.034113 0.008790 0.000617 0.002031 -0.003593 8 H -0.034113 0.065188 -0.027555 0.010000 0.000042 0.005212 9 H 0.008790 -0.027555 0.013378 -0.006625 0.000078 0.000423 10 C 0.000617 0.010000 -0.006625 -0.039820 -0.003706 0.007781 11 H 0.002031 0.000042 0.000078 -0.003706 -0.002047 -0.001004 12 C -0.003593 0.005212 0.000423 0.007781 -0.001004 0.009216 13 H 0.002832 -0.005823 0.001774 -0.000498 0.001649 -0.001223 14 H -0.002805 0.003888 -0.001969 0.006066 -0.000920 -0.001549 15 H -0.000790 0.001056 -0.000424 -0.001008 -0.000531 0.001944 16 O 0.000284 0.000900 -0.000027 -0.000681 -0.000163 -0.000095 17 O 0.000675 -0.000434 0.000432 -0.000458 -0.000124 -0.000117 18 H 0.000004 -0.000102 -0.000042 0.000055 0.000021 0.000019 19 O -0.000900 -0.008284 0.009432 -0.001277 0.005107 -0.007094 20 O -0.005910 0.004815 -0.008529 0.020836 0.002075 -0.005218 13 14 15 16 17 18 1 H 0.000006 -0.000103 -0.000066 0.000098 0.000074 -0.000006 2 C 0.000384 -0.000410 -0.000089 -0.000047 -0.000121 0.000044 3 H -0.000014 0.000035 0.000006 -0.000035 0.000010 0.000005 4 H 0.000047 0.000042 0.000026 -0.000076 -0.000133 0.000012 5 C -0.000169 0.000412 0.000076 -0.000392 0.000113 0.000038 6 H -0.000116 0.000065 0.000002 0.000310 0.000428 -0.000185 7 C 0.002832 -0.002805 -0.000790 0.000284 0.000675 0.000004 8 H -0.005823 0.003888 0.001056 0.000900 -0.000434 -0.000102 9 H 0.001774 -0.001969 -0.000424 -0.000027 0.000432 -0.000042 10 C -0.000498 0.006066 -0.001008 -0.000681 -0.000458 0.000055 11 H 0.001649 -0.000920 -0.000531 -0.000163 -0.000124 0.000021 12 C -0.001223 -0.001549 0.001944 -0.000095 -0.000117 0.000019 13 H 0.003948 -0.001549 -0.002464 0.000059 0.000070 -0.000014 14 H -0.001549 0.000147 0.001091 -0.000033 -0.000063 0.000007 15 H -0.002464 0.001091 0.001980 -0.000008 -0.000008 0.000002 16 O 0.000059 -0.000033 -0.000008 0.000323 -0.000178 0.000168 17 O 0.000070 -0.000063 -0.000008 -0.000178 -0.000170 0.000026 18 H -0.000014 0.000007 0.000002 0.000168 0.000026 -0.000057 19 O -0.001618 0.000214 0.000681 0.000145 0.000114 -0.000018 20 O 0.002461 -0.005980 -0.001564 0.000085 -0.000035 0.000001 19 20 1 H 0.007316 -0.007609 2 C -0.002661 0.003684 3 H -0.001617 0.002656 4 H -0.002913 0.002536 5 C 0.000445 0.000306 6 H -0.000365 -0.000844 7 C -0.000900 -0.005910 8 H -0.008284 0.004815 9 H 0.009432 -0.008529 10 C -0.001277 0.020836 11 H 0.005107 0.002075 12 C -0.007094 -0.005218 13 H -0.001618 0.002461 14 H 0.000214 -0.005980 15 H 0.000681 -0.001564 16 O 0.000145 0.000085 17 O 0.000114 -0.000035 18 H -0.000018 0.000001 19 O 0.468949 -0.174019 20 O -0.174019 0.873676 Mulliken charges and spin densities: 1 2 1 H 0.340568 -0.005032 2 C -1.001778 0.009793 3 H 0.253232 -0.003718 4 H 0.195394 -0.000145 5 C 0.554833 -0.001840 6 H 0.324022 -0.000434 7 C -0.454832 0.018208 8 H 0.275775 -0.002288 9 H 0.314689 -0.002697 10 C 0.536707 -0.012728 11 H 0.360234 0.003279 12 C -1.175956 0.005582 13 H 0.273434 -0.000260 14 H 0.256257 -0.003415 15 H 0.250818 -0.000090 16 O -0.514106 0.000641 17 O -0.300304 0.000101 18 H 0.150592 -0.000020 19 O -0.243882 0.291638 20 O -0.395697 0.703425 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.212583 0.000897 5 C 0.878855 -0.002274 7 C 0.135632 0.013224 10 C 0.896941 -0.009449 12 C -0.395447 0.001817 16 O -0.514106 0.000641 17 O -0.149712 0.000080 19 O -0.243882 0.291638 20 O -0.395697 0.703425 Electronic spatial extent (au): = 1502.5716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0396 Y= -1.6610 Z= 2.1723 Tot= 2.9255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1025 YY= -54.7560 ZZ= -53.8673 XY= 4.8854 XZ= 4.1447 YZ= -0.9604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1939 YY= 0.1526 ZZ= 1.0413 XY= 4.8854 XZ= 4.1447 YZ= -0.9604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.4407 YYY= 0.2186 ZZZ= 0.2040 XYY= 4.0530 XXY= -17.1819 XXZ= 21.0072 XZZ= 3.0785 YZZ= -0.5317 YYZ= 1.6881 XYZ= -4.0877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1087.3052 YYYY= -508.9529 ZZZZ= -128.9809 XXXY= -33.7264 XXXZ= 55.0263 YYYX= -13.3252 YYYZ= -2.1874 ZZZX= 3.0066 ZZZY= -4.8602 XXYY= -289.9780 XXZZ= -217.7182 YYZZ= -107.6016 XXYZ= -13.2853 YYXZ= 3.1352 ZZXY= -7.0174 N-N= 4.974455219577D+02 E-N=-2.161927895741D+03 KE= 4.950187759382D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00003 -0.14402 -0.05139 -0.04804 2 C(13) -0.00030 -0.33685 -0.12020 -0.11236 3 H(1) 0.00015 0.66558 0.23750 0.22201 4 H(1) -0.00008 -0.33638 -0.12003 -0.11221 5 C(13) -0.00045 -0.50158 -0.17898 -0.16731 6 H(1) 0.00008 0.35675 0.12730 0.11900 7 C(13) 0.00339 3.80924 1.35923 1.27063 8 H(1) -0.00040 -1.77107 -0.63196 -0.59077 9 H(1) -0.00019 -0.83075 -0.29643 -0.27711 10 C(13) -0.01019 -11.45328 -4.08681 -3.82040 11 H(1) -0.00034 -1.53649 -0.54826 -0.51252 12 C(13) 0.00402 4.52408 1.61430 1.50907 13 H(1) -0.00045 -2.00524 -0.71552 -0.66888 14 H(1) -0.00002 -0.08161 -0.02912 -0.02722 15 H(1) -0.00027 -1.20868 -0.43129 -0.40317 16 O(17) 0.00031 -0.18572 -0.06627 -0.06195 17 O(17) -0.00002 0.01251 0.00447 0.00417 18 H(1) -0.00001 -0.02356 -0.00841 -0.00786 19 O(17) 0.04069 -24.66309 -8.80040 -8.22672 20 O(17) 0.04024 -24.39156 -8.70352 -8.13615 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006551 -0.001671 -0.004880 2 Atom 0.005808 -0.003322 -0.002486 3 Atom 0.005832 -0.002626 -0.003206 4 Atom 0.002764 -0.001189 -0.001575 5 Atom 0.006445 -0.003081 -0.003364 6 Atom 0.003911 -0.002416 -0.001495 7 Atom 0.008888 -0.009763 0.000875 8 Atom 0.001136 0.001960 -0.003096 9 Atom 0.006073 -0.003099 -0.002974 10 Atom -0.001568 0.009540 -0.007972 11 Atom -0.002027 0.004239 -0.002213 12 Atom -0.009136 0.014246 -0.005110 13 Atom -0.002862 0.006087 -0.003225 14 Atom -0.007938 0.011685 -0.003747 15 Atom -0.003195 0.008208 -0.005013 16 Atom 0.003919 -0.001902 -0.002016 17 Atom 0.001481 -0.000701 -0.000780 18 Atom 0.001067 -0.000444 -0.000624 19 Atom 1.009522 -0.179037 -0.830485 20 Atom 1.854877 -0.393463 -1.461414 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008972 0.004830 0.002135 2 Atom 0.003821 0.000469 -0.000420 3 Atom 0.003507 -0.001691 -0.000940 4 Atom 0.001831 0.000874 0.000267 5 Atom -0.001849 0.000917 -0.000256 6 Atom -0.001491 0.002712 -0.000552 7 Atom -0.007186 -0.015957 -0.000171 8 Atom -0.004710 -0.001013 0.000439 9 Atom -0.009024 -0.006084 0.003234 10 Atom -0.010962 0.001746 -0.002466 11 Atom -0.007611 0.006040 -0.009553 12 Atom 0.007795 0.008516 0.010683 13 Atom -0.001861 0.000561 -0.000161 14 Atom 0.000325 0.000714 0.005089 15 Atom 0.005207 -0.001226 -0.002782 16 Atom -0.000138 0.000818 0.000270 17 Atom -0.001073 0.000097 -0.000028 18 Atom -0.000611 0.000227 -0.000089 19 Atom 1.029821 -0.239277 -0.128618 20 Atom 1.917096 -0.432949 -0.226303 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0078 -4.183 -1.493 -1.395 -0.5765 0.6835 0.4478 1 H(1) Bbb -0.0059 -3.165 -1.129 -1.056 0.0446 -0.5209 0.8524 Bcc 0.0138 7.348 2.622 2.451 0.8159 0.5114 0.2698 Baa -0.0048 -0.650 -0.232 -0.217 -0.3377 0.9127 0.2302 2 C(13) Bbb -0.0024 -0.317 -0.113 -0.106 0.0502 -0.2267 0.9727 Bcc 0.0072 0.967 0.345 0.323 0.9399 0.3400 0.0308 Baa -0.0041 -2.171 -0.775 -0.724 -0.2128 0.8408 0.4978 3 H(1) Bbb -0.0034 -1.798 -0.642 -0.600 0.3171 -0.4225 0.8491 Bcc 0.0074 3.969 1.416 1.324 0.9242 0.3385 -0.1767 Baa -0.0019 -1.030 -0.368 -0.344 -0.3955 0.8583 0.3270 4 H(1) Bbb -0.0017 -0.912 -0.325 -0.304 -0.0308 -0.3682 0.9292 Bcc 0.0036 1.943 0.693 0.648 0.9180 0.3574 0.1720 Baa -0.0035 -0.473 -0.169 -0.158 0.0525 0.6562 0.7528 5 C(13) Bbb -0.0034 -0.450 -0.161 -0.150 0.1991 0.7318 -0.6518 Bcc 0.0069 0.923 0.329 0.308 0.9786 -0.1840 0.0922 Baa -0.0028 -1.476 -0.527 -0.492 0.3179 0.9042 -0.2853 6 H(1) Bbb -0.0026 -1.385 -0.494 -0.462 -0.2813 0.3773 0.8823 Bcc 0.0054 2.861 1.021 0.954 0.9055 -0.2002 0.3742 Baa -0.0157 -2.102 -0.750 -0.701 0.5339 0.6652 0.5220 7 C(13) Bbb -0.0067 -0.893 -0.318 -0.298 -0.2997 0.7261 -0.6188 Bcc 0.0223 2.995 1.069 0.999 0.7907 -0.1740 -0.5870 Baa -0.0036 -1.942 -0.693 -0.648 0.5636 0.4182 0.7123 8 H(1) Bbb -0.0027 -1.464 -0.522 -0.488 -0.4755 -0.5409 0.6938 Bcc 0.0064 3.406 1.215 1.136 -0.6754 0.7298 0.1060 Baa -0.0087 -4.636 -1.654 -1.546 0.5544 0.8229 0.1245 9 H(1) Bbb -0.0057 -3.016 -1.076 -1.006 0.2441 -0.3038 0.9210 Bcc 0.0143 7.652 2.731 2.553 0.7957 -0.4801 -0.3692 Baa -0.0085 -1.143 -0.408 -0.381 -0.6185 -0.2749 0.7362 10 C(13) Bbb -0.0081 -1.090 -0.389 -0.364 0.5888 0.4583 0.6658 Bcc 0.0166 2.233 0.797 0.745 -0.5204 0.8452 -0.1216 Baa -0.0092 -4.886 -1.743 -1.630 -0.1848 0.4988 0.8468 11 H(1) Bbb -0.0071 -3.785 -1.351 -1.262 0.8636 0.4937 -0.1024 Bcc 0.0163 8.671 3.094 2.892 -0.4691 0.7124 -0.5220 Baa -0.0159 -2.132 -0.761 -0.711 0.7719 0.0255 -0.6353 12 C(13) Bbb -0.0067 -0.899 -0.321 -0.300 0.5482 -0.5328 0.6446 Bcc 0.0226 3.031 1.081 1.011 0.3220 0.8458 0.4253 Baa -0.0038 -2.001 -0.714 -0.668 -0.6975 -0.1204 0.7064 13 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.6889 0.1586 0.7073 Bcc 0.0065 3.450 1.231 1.151 -0.1972 0.9800 -0.0277 Baa -0.0081 -4.308 -1.537 -1.437 0.9782 0.0365 -0.2044 14 H(1) Bbb -0.0052 -2.748 -0.980 -0.917 0.2062 -0.2868 0.9355 Bcc 0.0132 7.056 2.518 2.354 0.0244 0.9573 0.2881 Baa -0.0056 -3.008 -1.073 -1.003 0.3458 0.0581 0.9365 15 H(1) Bbb -0.0052 -2.760 -0.985 -0.921 0.8679 -0.3992 -0.2957 Bcc 0.0108 5.768 2.058 1.924 0.3567 0.9150 -0.1885 Baa -0.0023 0.168 0.060 0.056 -0.1196 -0.5640 0.8171 16 O(17) Bbb -0.0017 0.124 0.044 0.041 -0.0612 0.8256 0.5609 Bcc 0.0040 -0.292 -0.104 -0.097 0.9909 -0.0170 0.1333 Baa -0.0011 0.082 0.029 0.028 0.3796 0.9247 -0.0307 17 O(17) Bbb -0.0008 0.057 0.020 0.019 -0.0226 0.0425 0.9988 Bcc 0.0019 -0.139 -0.050 -0.046 0.9249 -0.3784 0.0371 Baa -0.0007 -0.355 -0.127 -0.119 0.1985 0.7826 0.5900 18 H(1) Bbb -0.0006 -0.346 -0.123 -0.115 -0.2933 -0.5269 0.7977 Bcc 0.0013 0.701 0.250 0.234 0.9352 -0.3314 0.1249 Baa -0.8612 62.314 22.235 20.786 0.1413 -0.0267 0.9896 19 O(17) Bbb -0.7730 55.932 19.958 18.657 -0.4887 0.8675 0.0931 Bcc 1.6341 -118.246 -42.193 -39.443 0.8610 0.4968 -0.1095 Baa -1.5252 110.363 39.380 36.813 0.3245 -0.3761 0.8679 20 O(17) Bbb -1.4812 107.180 38.245 35.751 -0.3876 0.7841 0.4848 Bcc 3.0064 -217.544 -77.625 -72.565 0.8628 0.4937 -0.1086 --------------------------------------------------------------------------------- 1\1\GINC-NODE357\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.0460668 081,2.1943983994,0.604414246\C,0.9563458619,1.8820914231,0.0984029606\ H,0.8649991371,2.1396178444,-0.9566051176\H,1.7982286649,2.4273048871, 0.5219723692\C,1.1598888607,0.3882880149,0.2624939209\H,1.2537059381,0 .1389241343,1.3263108982\C,0.0707251157,-0.4753314858,-0.3695121083\H, 0.4743990799,-1.4806585518,-0.4880625311\H,-0.1732808053,-0.1023686089 ,-1.3657278156\C,-1.2054275663,-0.6099591298,0.4402084706\H,-0.9736536 155,-0.795746769,1.4904156873\C,-2.1424875799,-1.6742494597,-0.0914512 914\H,-1.6611474447,-2.6489282,-0.0248709352\H,-2.3881289398,-1.476788 667,-1.1334977899\H,-3.0635897019,-1.7015414507,0.4886259718\O,2.41621 77504,0.1325807157,-0.3625113532\O,2.8023938244,-1.2082064172,-0.07088 87067\H,3.5392345262,-1.0617318917,0.5301380636\O,-1.9218418026,0.6668 783628,0.5302577477\O,-2.3185251114,1.0993168499,-0.6294936869\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8647695\S2=0.754567\S2-1=0.\S2A=0 .750014\RMSD=2.978e-09\RMSF=6.517e-06\Dipole=0.4137065,-0.6580297,0.84 89026\Quadrupole=-0.8551599,0.1222413,0.7329187,3.6114395,3.1099241,-0 .7366301\PG=C01 [X(C5H11O4)]\\@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 3 days 5 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 11:44:43 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-r065.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.0460668081,2.1943983994,0.604414246 C,0,0.9563458619,1.8820914231,0.0984029606 H,0,0.8649991371,2.1396178444,-0.9566051176 H,0,1.7982286649,2.4273048871,0.5219723692 C,0,1.1598888607,0.3882880149,0.2624939209 H,0,1.2537059381,0.1389241343,1.3263108982 C,0,0.0707251157,-0.4753314858,-0.3695121083 H,0,0.4743990799,-1.4806585518,-0.4880625311 H,0,-0.1732808053,-0.1023686089,-1.3657278156 C,0,-1.2054275663,-0.6099591298,0.4402084706 H,0,-0.9736536155,-0.795746769,1.4904156873 C,0,-2.1424875799,-1.6742494597,-0.0914512914 H,0,-1.6611474447,-2.6489282,-0.0248709352 H,0,-2.3881289398,-1.476788667,-1.1334977899 H,0,-3.0635897019,-1.7015414507,0.4886259718 O,0,2.4162177504,0.1325807157,-0.3625113532 O,0,2.8023938244,-1.2082064172,-0.0708887067 H,0,3.5392345262,-1.0617318917,0.5301380636 O,0,-1.9218418026,0.6668783628,0.5302577477 O,0,-2.3185251114,1.0993168499,-0.6294936869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5165 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0967 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5269 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4263 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0898 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0914 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5173 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5144 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4669 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4254 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9621 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2998 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2085 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8123 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1785 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.8497 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4115 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3273 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9025 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.6199 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.3238 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.5068 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.996 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.2135 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.6112 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 110.1214 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.4181 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.3834 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 106.7221 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.2323 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.487 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.2918 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.4872 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.4618 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.1175 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.3345 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.5125 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.3759 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.7328 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.697 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.5944 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.8803 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.5186 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.0747 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.5747 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -60.6977 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 63.1199 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -176.2645 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 179.8322 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -56.3502 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 64.2654 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 59.4688 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -176.7135 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -56.0979 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 161.2637 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 44.5117 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -79.7183 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -74.7079 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 168.5401 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 44.3101 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 43.9585 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -72.7935 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 162.9765 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 170.6158 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 53.7205 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -65.8664 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -44.4768 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -169.0281 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 67.1337 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 75.0314 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -49.52 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -173.3581 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -169.1701 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 66.2786 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -57.5596 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 63.0956 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -56.5355 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -177.1783 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -61.4694 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 178.8995 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 58.2567 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -171.8972 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 68.4717 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -52.1711 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 63.0344 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -179.5341 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -63.0139 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -109.6255 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.046067 2.194398 0.604414 2 6 0 0.956346 1.882091 0.098403 3 1 0 0.864999 2.139618 -0.956605 4 1 0 1.798229 2.427305 0.521972 5 6 0 1.159889 0.388288 0.262494 6 1 0 1.253706 0.138924 1.326311 7 6 0 0.070725 -0.475331 -0.369512 8 1 0 0.474399 -1.480659 -0.488063 9 1 0 -0.173281 -0.102369 -1.365728 10 6 0 -1.205428 -0.609959 0.440208 11 1 0 -0.973654 -0.795747 1.490416 12 6 0 -2.142488 -1.674249 -0.091451 13 1 0 -1.661147 -2.648928 -0.024871 14 1 0 -2.388129 -1.476789 -1.133498 15 1 0 -3.063590 -1.701541 0.488626 16 8 0 2.416218 0.132581 -0.362511 17 8 0 2.802394 -1.208206 -0.070889 18 1 0 3.539235 -1.061732 0.530138 19 8 0 -1.921842 0.666878 0.530258 20 8 0 -2.318525 1.099317 -0.629494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087286 0.000000 3 H 1.763642 1.089819 0.000000 4 H 1.769495 1.088777 1.771969 0.000000 5 C 2.149312 1.516511 2.154140 2.152300 0.000000 6 H 2.490884 2.152862 3.060323 2.485991 1.096672 7 C 2.841936 2.561389 2.795266 3.493467 1.526941 8 H 3.857851 3.447362 3.671308 4.247926 2.127485 9 H 3.033927 2.712530 2.504378 3.721493 2.160831 10 C 3.075325 3.316687 3.714556 4.272424 2.573480 11 H 3.281127 3.582376 4.240863 4.359963 2.731617 12 C 4.498937 4.720845 4.933462 5.720864 3.909607 13 H 5.173818 5.234177 5.493607 6.167209 4.155178 14 H 4.735321 4.897465 4.867497 5.958869 4.244495 15 H 4.986153 5.399498 5.681286 6.378539 4.717658 16 O 3.286891 2.324749 2.605269 2.535741 1.426317 17 O 4.430699 3.603678 3.968113 3.817954 2.314684 18 H 4.775994 3.940026 4.428383 3.899301 2.799192 19 O 2.492284 3.153919 3.485141 4.115592 3.105861 20 O 2.883232 3.444902 3.365123 4.476281 3.660679 6 7 8 9 10 6 H 0.000000 7 C 2.156982 0.000000 8 H 2.553883 1.089812 0.000000 9 H 3.056401 1.091369 1.757688 0.000000 10 C 2.719070 1.517346 2.107516 2.141117 0.000000 11 H 2.421089 2.157017 2.545651 3.046133 1.091408 12 C 4.102655 2.532397 2.653841 2.823538 1.514417 13 H 4.253726 2.800479 2.477894 3.239847 2.140415 14 H 4.682323 2.762708 2.934394 2.616966 2.150983 15 H 4.767397 3.473316 3.676965 3.788122 2.155612 16 O 2.050267 2.423003 2.527640 2.786960 3.783126 17 O 2.483015 2.843993 2.380719 3.428429 4.084330 18 H 2.701686 3.630949 3.256601 4.277553 4.766970 19 O 3.316103 2.466688 3.375035 2.691462 1.466858 20 O 4.184299 2.873260 3.804826 2.566741 2.303231 11 12 13 14 15 11 H 0.000000 12 C 2.154122 0.000000 13 H 2.490587 1.089091 0.000000 14 H 3.057692 1.088665 1.769595 0.000000 15 H 2.488349 1.088882 1.768634 1.771453 0.000000 16 O 3.973205 4.911202 4.947292 5.125060 5.840953 17 O 4.106864 4.966837 4.690522 5.304979 5.913222 18 H 4.621584 5.748349 5.465455 6.170380 6.633880 19 O 1.990034 2.432301 3.372047 2.753328 2.629588 20 O 3.145467 2.830751 3.853188 2.625868 3.106464 16 17 18 19 20 16 O 0.000000 17 O 1.425442 0.000000 18 H 1.866647 0.962093 0.000000 19 O 4.461084 5.118176 5.728128 0.000000 20 O 4.839798 5.644512 6.350451 1.299763 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.035133 2.194671 0.609593 2 6 0 0.948085 1.879530 0.110197 3 1 0 0.862476 2.131372 -0.946662 4 1 0 1.787750 2.426919 0.535361 5 6 0 1.150516 0.386609 0.283440 6 1 0 1.238549 0.142976 1.349078 7 6 0 0.064653 -0.480277 -0.349772 8 1 0 0.468811 -1.486277 -0.460717 9 1 0 -0.173914 -0.112664 -1.349289 10 6 0 -1.215874 -0.610381 0.453758 11 1 0 -0.989803 -0.790529 1.506188 12 6 0 -2.150208 -1.677412 -0.077207 13 1 0 -1.669380 -2.651775 -0.002772 14 1 0 -2.390189 -1.485545 -1.121615 15 1 0 -3.074434 -1.701463 0.498025 16 8 0 2.410164 0.127383 -0.333382 17 8 0 2.794559 -1.211858 -0.032450 18 1 0 3.528165 -1.062232 0.571749 19 8 0 -1.932574 0.667009 0.533048 20 8 0 -2.322924 1.093233 -0.631145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6133600 0.9547044 0.7565648 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.4575286232 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 = 497.4455219577 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864769522 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.82802622D+02 **** Warning!!: The largest beta MO coefficient is 0.85470025D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.14D+01 1.21D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D+01 5.32D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.70D-01 8.63D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-02 1.04D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-04 1.21D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-06 1.15D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-08 8.25D-06. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.47D-10 7.96D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-12 8.90D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-14 1.29D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.44D-15 3.81D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.78D-15 6.46D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.49D-15 3.83D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.55D-15 4.02D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 6.77D-15 7.98D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 4.01D-15 3.69D-09. 2 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 4.72D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 491 with 63 vectors. Isotropic polarizability for W= 0.000000 82.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37283 -19.32224 -19.31697 -19.31561 -10.36182 Alpha occ. eigenvalues -- -10.35017 -10.29294 -10.29046 -10.28009 -1.30836 Alpha occ. eigenvalues -- -1.24138 -1.02746 -0.99104 -0.89092 -0.85330 Alpha occ. eigenvalues -- -0.80216 -0.71319 -0.68975 -0.63631 -0.61856 Alpha occ. eigenvalues -- -0.60838 -0.59642 -0.57289 -0.55698 -0.52542 Alpha occ. eigenvalues -- -0.50627 -0.50089 -0.48974 -0.48134 -0.46850 Alpha occ. eigenvalues -- -0.45072 -0.44129 -0.43010 -0.39482 -0.36828 Alpha occ. eigenvalues -- -0.36535 -0.35888 Alpha virt. eigenvalues -- 0.02600 0.03449 0.03936 0.04185 0.05371 Alpha virt. eigenvalues -- 0.05559 0.05729 0.06426 0.07348 0.07969 Alpha virt. eigenvalues -- 0.08229 0.09683 0.09978 0.10363 0.11313 Alpha virt. eigenvalues -- 0.11523 0.11899 0.12249 0.13019 0.13453 Alpha virt. eigenvalues -- 0.13949 0.14420 0.14611 0.14889 0.15483 Alpha virt. eigenvalues -- 0.16014 0.16047 0.16350 0.17104 0.17558 Alpha virt. eigenvalues -- 0.18314 0.18628 0.19031 0.20004 0.20189 Alpha virt. eigenvalues -- 0.21274 0.21932 0.22587 0.22980 0.23260 Alpha virt. eigenvalues -- 0.23823 0.24175 0.24662 0.24881 0.25594 Alpha virt. eigenvalues -- 0.26271 0.26419 0.26954 0.27008 0.27840 Alpha virt. eigenvalues -- 0.28554 0.29380 0.29665 0.30124 0.30266 Alpha virt. eigenvalues -- 0.30763 0.31106 0.32100 0.32173 0.33000 Alpha virt. eigenvalues -- 0.33409 0.33852 0.34899 0.35095 0.35564 Alpha virt. eigenvalues -- 0.35927 0.36352 0.37367 0.37934 0.38132 Alpha virt. eigenvalues -- 0.38736 0.38994 0.39348 0.39862 0.40400 Alpha virt. eigenvalues -- 0.40662 0.41340 0.41580 0.42089 0.42664 Alpha virt. eigenvalues -- 0.43183 0.43498 0.44028 0.44241 0.44944 Alpha virt. eigenvalues -- 0.45216 0.45523 0.45885 0.46092 0.47150 Alpha virt. eigenvalues -- 0.47461 0.47881 0.48615 0.49474 0.49705 Alpha virt. eigenvalues -- 0.50633 0.50861 0.51351 0.52148 0.52419 Alpha virt. eigenvalues -- 0.52780 0.54303 0.55004 0.55285 0.55446 Alpha virt. eigenvalues -- 0.56254 0.56403 0.57308 0.58211 0.59204 Alpha virt. eigenvalues -- 0.59764 0.59878 0.60373 0.60714 0.61398 Alpha virt. eigenvalues -- 0.61794 0.62461 0.63933 0.65011 0.65536 Alpha virt. eigenvalues -- 0.66317 0.66447 0.67434 0.67678 0.69686 Alpha virt. eigenvalues -- 0.70756 0.71188 0.72119 0.72640 0.73367 Alpha virt. eigenvalues -- 0.73511 0.74264 0.74907 0.75979 0.76330 Alpha virt. eigenvalues -- 0.76729 0.76922 0.78077 0.79032 0.80016 Alpha virt. eigenvalues -- 0.80697 0.81142 0.81383 0.82184 0.82622 Alpha virt. eigenvalues -- 0.83749 0.84784 0.84843 0.85671 0.86124 Alpha virt. eigenvalues -- 0.86359 0.87139 0.87297 0.88171 0.88471 Alpha virt. eigenvalues -- 0.89804 0.90404 0.91044 0.91444 0.92504 Alpha virt. eigenvalues -- 0.93090 0.93561 0.93862 0.94604 0.95575 Alpha virt. eigenvalues -- 0.96101 0.96253 0.97006 0.97034 0.98386 Alpha virt. eigenvalues -- 0.98446 0.99543 1.00025 1.00473 1.01145 Alpha virt. eigenvalues -- 1.02592 1.02970 1.03430 1.04018 1.04262 Alpha virt. eigenvalues -- 1.05129 1.05467 1.06062 1.06146 1.07664 Alpha virt. eigenvalues -- 1.08063 1.08352 1.08893 1.09946 1.10989 Alpha virt. eigenvalues -- 1.11736 1.12145 1.13117 1.13278 1.14442 Alpha virt. eigenvalues -- 1.15441 1.16744 1.16837 1.17230 1.17816 Alpha virt. eigenvalues -- 1.18522 1.19489 1.20523 1.21046 1.21899 Alpha virt. eigenvalues -- 1.22879 1.23895 1.24900 1.25311 1.25773 Alpha virt. eigenvalues -- 1.26519 1.27035 1.28522 1.29526 1.29877 Alpha virt. eigenvalues -- 1.31029 1.32013 1.32629 1.33262 1.33660 Alpha virt. eigenvalues -- 1.33896 1.34588 1.34827 1.37645 1.37915 Alpha virt. eigenvalues -- 1.39429 1.40171 1.40658 1.40875 1.41828 Alpha virt. eigenvalues -- 1.43275 1.44261 1.44417 1.45587 1.45937 Alpha virt. eigenvalues -- 1.47599 1.47965 1.48938 1.49618 1.50328 Alpha virt. eigenvalues -- 1.51759 1.52301 1.52738 1.53777 1.54387 Alpha virt. eigenvalues -- 1.55736 1.56598 1.57203 1.57343 1.57649 Alpha virt. eigenvalues -- 1.58286 1.59289 1.59668 1.60699 1.60965 Alpha virt. eigenvalues -- 1.62696 1.62757 1.63284 1.63988 1.65164 Alpha virt. eigenvalues -- 1.65388 1.65633 1.66880 1.67572 1.68429 Alpha virt. eigenvalues -- 1.69101 1.70014 1.70979 1.71754 1.72714 Alpha virt. eigenvalues -- 1.74408 1.74739 1.75368 1.75831 1.76370 Alpha virt. eigenvalues -- 1.77296 1.78861 1.80597 1.80848 1.81442 Alpha virt. eigenvalues -- 1.81666 1.83166 1.83774 1.85064 1.85483 Alpha virt. eigenvalues -- 1.85628 1.86496 1.87813 1.88746 1.89498 Alpha virt. eigenvalues -- 1.89723 1.91039 1.92079 1.92728 1.93984 Alpha virt. eigenvalues -- 1.96090 1.96373 1.97649 1.97901 1.98933 Alpha virt. eigenvalues -- 2.00448 2.01797 2.02827 2.04704 2.05891 Alpha virt. eigenvalues -- 2.06897 2.07778 2.08450 2.09478 2.10460 Alpha virt. eigenvalues -- 2.11444 2.11495 2.13870 2.14057 2.14495 Alpha virt. eigenvalues -- 2.16471 2.17010 2.18256 2.18333 2.19107 Alpha virt. eigenvalues -- 2.20081 2.20989 2.22834 2.23152 2.25141 Alpha virt. eigenvalues -- 2.25911 2.27290 2.27855 2.29404 2.29847 Alpha virt. eigenvalues -- 2.30726 2.33577 2.34033 2.35743 2.36125 Alpha virt. eigenvalues -- 2.37722 2.38170 2.38304 2.40030 2.41340 Alpha virt. eigenvalues -- 2.43188 2.43808 2.45740 2.46284 2.50041 Alpha virt. eigenvalues -- 2.50707 2.52407 2.52630 2.54337 2.56098 Alpha virt. eigenvalues -- 2.59177 2.59898 2.60559 2.62380 2.65161 Alpha virt. eigenvalues -- 2.66489 2.68488 2.69669 2.70678 2.72552 Alpha virt. eigenvalues -- 2.74513 2.77118 2.79525 2.79984 2.80577 Alpha virt. eigenvalues -- 2.82267 2.83257 2.84168 2.86742 2.90095 Alpha virt. eigenvalues -- 2.92535 2.93680 2.94518 2.96616 2.97577 Alpha virt. eigenvalues -- 2.99617 3.01915 3.04218 3.07592 3.08636 Alpha virt. eigenvalues -- 3.11309 3.13368 3.16191 3.18018 3.20050 Alpha virt. eigenvalues -- 3.21611 3.22453 3.25736 3.26780 3.28706 Alpha virt. eigenvalues -- 3.29337 3.29979 3.30867 3.31559 3.32824 Alpha virt. eigenvalues -- 3.36581 3.39111 3.39977 3.42076 3.43992 Alpha virt. eigenvalues -- 3.45260 3.45515 3.46470 3.48641 3.49532 Alpha virt. eigenvalues -- 3.50273 3.50544 3.52896 3.54236 3.54418 Alpha virt. eigenvalues -- 3.56390 3.56917 3.58869 3.59805 3.61577 Alpha virt. eigenvalues -- 3.63700 3.63810 3.66107 3.66904 3.67540 Alpha virt. eigenvalues -- 3.69609 3.70091 3.70680 3.71821 3.73853 Alpha virt. eigenvalues -- 3.74630 3.75261 3.75807 3.76496 3.77233 Alpha virt. eigenvalues -- 3.79875 3.82265 3.83893 3.84744 3.86437 Alpha virt. eigenvalues -- 3.87073 3.90579 3.91065 3.92735 3.94846 Alpha virt. eigenvalues -- 3.95609 3.98546 3.99273 3.99848 4.01634 Alpha virt. eigenvalues -- 4.02449 4.02594 4.03725 4.04419 4.05325 Alpha virt. eigenvalues -- 4.06449 4.08607 4.09967 4.10358 4.11318 Alpha virt. eigenvalues -- 4.13624 4.13979 4.15856 4.17641 4.19270 Alpha virt. eigenvalues -- 4.20366 4.20386 4.22193 4.24349 4.26824 Alpha virt. eigenvalues -- 4.29075 4.30075 4.31706 4.32514 4.34691 Alpha virt. eigenvalues -- 4.35135 4.38596 4.40655 4.41013 4.41645 Alpha virt. eigenvalues -- 4.43323 4.46748 4.47436 4.49231 4.50859 Alpha virt. eigenvalues -- 4.52499 4.54477 4.56644 4.57543 4.58227 Alpha virt. eigenvalues -- 4.58423 4.59918 4.61289 4.63513 4.64193 Alpha virt. eigenvalues -- 4.66515 4.68530 4.69594 4.70106 4.71002 Alpha virt. eigenvalues -- 4.71435 4.74264 4.75961 4.76937 4.79626 Alpha virt. eigenvalues -- 4.81084 4.82615 4.84647 4.85893 4.87934 Alpha virt. eigenvalues -- 4.88647 4.92587 4.94027 4.97071 4.97910 Alpha virt. eigenvalues -- 4.98533 5.01431 5.02911 5.03814 5.05680 Alpha virt. eigenvalues -- 5.06405 5.07941 5.08821 5.10995 5.11636 Alpha virt. eigenvalues -- 5.14244 5.16109 5.17081 5.18612 5.19922 Alpha virt. eigenvalues -- 5.20233 5.22048 5.23674 5.24675 5.26061 Alpha virt. eigenvalues -- 5.28902 5.30895 5.32108 5.33136 5.35726 Alpha virt. eigenvalues -- 5.37877 5.40954 5.43707 5.45981 5.46976 Alpha virt. eigenvalues -- 5.50601 5.52770 5.54488 5.58645 5.60024 Alpha virt. eigenvalues -- 5.61859 5.64696 5.65724 5.67260 5.72870 Alpha virt. eigenvalues -- 5.75765 5.81900 5.83527 5.87380 5.90229 Alpha virt. eigenvalues -- 5.90867 5.94000 5.94541 5.97726 6.00391 Alpha virt. eigenvalues -- 6.01557 6.02614 6.03222 6.06132 6.10352 Alpha virt. eigenvalues -- 6.15507 6.21984 6.26087 6.27967 6.29615 Alpha virt. eigenvalues -- 6.30210 6.31590 6.36244 6.36846 6.44000 Alpha virt. eigenvalues -- 6.44576 6.49158 6.51112 6.51827 6.55473 Alpha virt. eigenvalues -- 6.56096 6.60015 6.62691 6.64628 6.67079 Alpha virt. eigenvalues -- 6.68574 6.70184 6.72608 6.73554 6.76394 Alpha virt. eigenvalues -- 6.80133 6.81898 6.86859 6.89467 6.90896 Alpha virt. eigenvalues -- 6.92182 6.96326 6.97325 6.99702 7.02142 Alpha virt. eigenvalues -- 7.04345 7.08803 7.11020 7.16889 7.17829 Alpha virt. eigenvalues -- 7.20697 7.24865 7.25090 7.29625 7.32977 Alpha virt. eigenvalues -- 7.38177 7.46956 7.47611 7.61671 7.72006 Alpha virt. eigenvalues -- 7.77490 7.81780 7.97770 8.23158 8.27577 Alpha virt. eigenvalues -- 8.37059 13.47562 14.83281 15.45596 15.63278 Alpha virt. eigenvalues -- 17.46759 17.62385 17.89216 18.37164 19.11582 Beta occ. eigenvalues -- -19.36390 -19.31696 -19.31561 -19.30549 -10.36216 Beta occ. eigenvalues -- -10.35018 -10.29273 -10.29024 -10.28009 -1.27988 Beta occ. eigenvalues -- -1.24136 -1.02725 -0.96572 -0.87889 -0.84886 Beta occ. eigenvalues -- -0.80150 -0.70811 -0.68428 -0.63554 -0.61205 Beta occ. eigenvalues -- -0.59556 -0.57858 -0.55233 -0.54225 -0.52064 Beta occ. eigenvalues -- -0.50405 -0.49399 -0.48514 -0.48054 -0.45275 Beta occ. eigenvalues -- -0.44088 -0.43829 -0.42940 -0.39317 -0.36082 Beta occ. eigenvalues -- -0.34844 Beta virt. eigenvalues -- -0.03244 0.02599 0.03475 0.03930 0.04205 Beta virt. eigenvalues -- 0.05397 0.05569 0.05762 0.06397 0.07355 Beta virt. eigenvalues -- 0.08001 0.08245 0.09712 0.10002 0.10425 Beta virt. eigenvalues -- 0.11338 0.11562 0.11915 0.12274 0.13046 Beta virt. eigenvalues -- 0.13479 0.14010 0.14471 0.14624 0.14951 Beta virt. eigenvalues -- 0.15582 0.16051 0.16174 0.16449 0.17151 Beta virt. eigenvalues -- 0.17589 0.18473 0.18689 0.19141 0.20054 Beta virt. eigenvalues -- 0.20215 0.21265 0.22019 0.22638 0.23003 Beta virt. eigenvalues -- 0.23370 0.24194 0.24395 0.24799 0.25145 Beta virt. eigenvalues -- 0.25805 0.26308 0.26573 0.27041 0.27095 Beta virt. eigenvalues -- 0.27908 0.28588 0.29465 0.29844 0.30242 Beta virt. eigenvalues -- 0.30398 0.30934 0.31112 0.32165 0.32255 Beta virt. eigenvalues -- 0.33030 0.33426 0.33866 0.34927 0.35109 Beta virt. eigenvalues -- 0.35580 0.35958 0.36352 0.37433 0.37970 Beta virt. eigenvalues -- 0.38159 0.38774 0.39044 0.39405 0.39872 Beta virt. eigenvalues -- 0.40441 0.40684 0.41353 0.41585 0.42124 Beta virt. eigenvalues -- 0.42678 0.43170 0.43506 0.44073 0.44311 Beta virt. eigenvalues -- 0.44957 0.45247 0.45563 0.45903 0.46147 Beta virt. eigenvalues -- 0.47165 0.47480 0.47909 0.48646 0.49502 Beta virt. eigenvalues -- 0.49709 0.50691 0.50873 0.51384 0.52169 Beta virt. eigenvalues -- 0.52455 0.52820 0.54338 0.54997 0.55285 Beta virt. eigenvalues -- 0.55540 0.56348 0.56428 0.57324 0.58233 Beta virt. eigenvalues -- 0.59273 0.59809 0.59904 0.60400 0.60763 Beta virt. eigenvalues -- 0.61434 0.61822 0.62484 0.63990 0.65104 Beta virt. eigenvalues -- 0.65566 0.66334 0.66498 0.67493 0.67713 Beta virt. eigenvalues -- 0.69729 0.70797 0.71430 0.72155 0.72676 Beta virt. eigenvalues -- 0.73426 0.73531 0.74398 0.74932 0.76120 Beta virt. eigenvalues -- 0.76436 0.76759 0.76991 0.78171 0.79047 Beta virt. eigenvalues -- 0.80031 0.80709 0.81255 0.81467 0.82279 Beta virt. eigenvalues -- 0.82637 0.83770 0.84803 0.84950 0.85726 Beta virt. eigenvalues -- 0.86154 0.86377 0.87207 0.87407 0.88208 Beta virt. eigenvalues -- 0.88747 0.89835 0.90464 0.91149 0.91543 Beta virt. eigenvalues -- 0.92569 0.93287 0.93591 0.93983 0.94650 Beta virt. eigenvalues -- 0.95608 0.96193 0.96338 0.97078 0.97120 Beta virt. eigenvalues -- 0.98469 0.98504 0.99622 1.00071 1.00595 Beta virt. eigenvalues -- 1.01330 1.02672 1.03020 1.03519 1.04140 Beta virt. eigenvalues -- 1.04287 1.05207 1.05475 1.06110 1.06290 Beta virt. eigenvalues -- 1.07694 1.08132 1.08386 1.08953 1.09968 Beta virt. eigenvalues -- 1.11053 1.11771 1.12188 1.13164 1.13352 Beta virt. eigenvalues -- 1.14521 1.15524 1.16776 1.16938 1.17235 Beta virt. eigenvalues -- 1.17859 1.18539 1.19548 1.20520 1.21098 Beta virt. eigenvalues -- 1.22006 1.22932 1.24027 1.24946 1.25333 Beta virt. eigenvalues -- 1.25784 1.26621 1.27085 1.28632 1.29560 Beta virt. eigenvalues -- 1.29956 1.31058 1.32073 1.32658 1.33272 Beta virt. eigenvalues -- 1.33701 1.34084 1.34618 1.34982 1.37674 Beta virt. eigenvalues -- 1.37941 1.39497 1.40238 1.40719 1.40932 Beta virt. eigenvalues -- 1.41934 1.43296 1.44295 1.44605 1.45691 Beta virt. eigenvalues -- 1.46140 1.47636 1.48081 1.48981 1.49712 Beta virt. eigenvalues -- 1.50354 1.51774 1.52409 1.52789 1.53839 Beta virt. eigenvalues -- 1.54452 1.55840 1.56642 1.57252 1.57397 Beta virt. eigenvalues -- 1.57749 1.58352 1.59362 1.59685 1.60740 Beta virt. eigenvalues -- 1.61078 1.62737 1.62822 1.63462 1.64006 Beta virt. eigenvalues -- 1.65254 1.65435 1.65684 1.66927 1.67634 Beta virt. eigenvalues -- 1.68632 1.69124 1.70057 1.71004 1.71837 Beta virt. eigenvalues -- 1.72771 1.74491 1.74856 1.75554 1.75966 Beta virt. eigenvalues -- 1.76451 1.77378 1.78943 1.80658 1.80914 Beta virt. eigenvalues -- 1.81558 1.81745 1.83362 1.83888 1.85178 Beta virt. eigenvalues -- 1.85542 1.85755 1.86583 1.87934 1.88831 Beta virt. eigenvalues -- 1.89573 1.89911 1.91121 1.92141 1.92869 Beta virt. eigenvalues -- 1.94120 1.96309 1.96467 1.97752 1.97990 Beta virt. eigenvalues -- 1.99053 2.00596 2.01978 2.02964 2.04836 Beta virt. eigenvalues -- 2.06043 2.07111 2.08142 2.08545 2.09590 Beta virt. eigenvalues -- 2.10597 2.11563 2.11604 2.14132 2.14243 Beta virt. eigenvalues -- 2.14734 2.16758 2.17165 2.18341 2.18672 Beta virt. eigenvalues -- 2.19559 2.20277 2.21221 2.23021 2.23482 Beta virt. eigenvalues -- 2.25711 2.26505 2.27572 2.28408 2.29732 Beta virt. eigenvalues -- 2.30197 2.30934 2.34005 2.34226 2.36008 Beta virt. eigenvalues -- 2.36373 2.37990 2.38730 2.38982 2.40192 Beta virt. eigenvalues -- 2.41464 2.43830 2.44113 2.45934 2.46430 Beta virt. eigenvalues -- 2.50204 2.50965 2.52561 2.52843 2.54722 Beta virt. eigenvalues -- 2.56359 2.59451 2.60200 2.61028 2.62598 Beta virt. eigenvalues -- 2.65425 2.66882 2.68752 2.69849 2.70990 Beta virt. eigenvalues -- 2.72809 2.74659 2.77499 2.79664 2.80237 Beta virt. eigenvalues -- 2.80704 2.82430 2.83631 2.84390 2.86902 Beta virt. eigenvalues -- 2.90171 2.92787 2.94002 2.94962 2.96797 Beta virt. eigenvalues -- 2.98028 2.99725 3.02349 3.04379 3.07733 Beta virt. eigenvalues -- 3.08838 3.11567 3.13513 3.16477 3.18113 Beta virt. eigenvalues -- 3.20259 3.21823 3.22708 3.25818 3.26907 Beta virt. eigenvalues -- 3.28776 3.29434 3.30745 3.31015 3.31623 Beta virt. eigenvalues -- 3.32898 3.36699 3.39539 3.40170 3.42212 Beta virt. eigenvalues -- 3.44246 3.45343 3.45619 3.46611 3.48716 Beta virt. eigenvalues -- 3.49573 3.50327 3.50705 3.52992 3.54340 Beta virt. eigenvalues -- 3.54450 3.56427 3.56965 3.58921 3.59903 Beta virt. eigenvalues -- 3.61767 3.63793 3.64036 3.66191 3.67034 Beta virt. eigenvalues -- 3.67631 3.69661 3.70134 3.70790 3.71864 Beta virt. eigenvalues -- 3.73932 3.74754 3.75293 3.75882 3.76560 Beta virt. eigenvalues -- 3.77319 3.79922 3.82273 3.83920 3.84824 Beta virt. eigenvalues -- 3.86474 3.87110 3.90628 3.91133 3.92785 Beta virt. eigenvalues -- 3.94970 3.95674 3.98597 3.99402 3.99934 Beta virt. eigenvalues -- 4.01695 4.02487 4.02658 4.03809 4.04512 Beta virt. eigenvalues -- 4.05389 4.06509 4.08701 4.09993 4.10458 Beta virt. eigenvalues -- 4.11426 4.13668 4.14022 4.15937 4.17741 Beta virt. eigenvalues -- 4.19347 4.20404 4.20473 4.22281 4.24414 Beta virt. eigenvalues -- 4.26882 4.29122 4.30267 4.31779 4.32650 Beta virt. eigenvalues -- 4.34847 4.35262 4.39454 4.40777 4.41104 Beta virt. eigenvalues -- 4.41722 4.43449 4.46838 4.47567 4.49306 Beta virt. eigenvalues -- 4.50952 4.52560 4.54683 4.56717 4.57962 Beta virt. eigenvalues -- 4.58550 4.58823 4.60252 4.61881 4.63685 Beta virt. eigenvalues -- 4.65023 4.66722 4.68679 4.69881 4.70494 Beta virt. eigenvalues -- 4.71072 4.72005 4.74886 4.76077 4.77235 Beta virt. eigenvalues -- 4.79644 4.81160 4.82753 4.84767 4.86313 Beta virt. eigenvalues -- 4.88066 4.89262 4.92783 4.94121 4.97268 Beta virt. eigenvalues -- 4.97953 4.98735 5.01536 5.03262 5.03850 Beta virt. eigenvalues -- 5.05750 5.06454 5.08022 5.08871 5.11025 Beta virt. eigenvalues -- 5.11652 5.14305 5.16184 5.17154 5.18667 Beta virt. eigenvalues -- 5.20015 5.20326 5.22105 5.23724 5.24772 Beta virt. eigenvalues -- 5.26136 5.28950 5.30980 5.32198 5.33259 Beta virt. eigenvalues -- 5.35764 5.37960 5.40984 5.43765 5.46015 Beta virt. eigenvalues -- 5.47015 5.50624 5.52847 5.54550 5.58692 Beta virt. eigenvalues -- 5.60098 5.61953 5.64787 5.65811 5.67379 Beta virt. eigenvalues -- 5.72945 5.76427 5.81974 5.83690 5.87440 Beta virt. eigenvalues -- 5.90580 5.90904 5.94427 5.94737 5.97949 Beta virt. eigenvalues -- 6.00865 6.02028 6.03274 6.04330 6.07293 Beta virt. eigenvalues -- 6.10641 6.15585 6.22920 6.26344 6.29478 Beta virt. eigenvalues -- 6.31222 6.31754 6.34174 6.37091 6.37946 Beta virt. eigenvalues -- 6.44360 6.45462 6.49747 6.51519 6.52354 Beta virt. eigenvalues -- 6.55655 6.57779 6.61383 6.63387 6.64754 Beta virt. eigenvalues -- 6.68361 6.69325 6.72072 6.73074 6.74969 Beta virt. eigenvalues -- 6.77084 6.80257 6.87460 6.89201 6.90876 Beta virt. eigenvalues -- 6.92389 6.93528 6.96416 6.99652 7.01964 Beta virt. eigenvalues -- 7.02241 7.06023 7.08855 7.11301 7.19179 Beta virt. eigenvalues -- 7.20479 7.21773 7.24916 7.26248 7.32405 Beta virt. eigenvalues -- 7.33024 7.39671 7.47597 7.50130 7.61680 Beta virt. eigenvalues -- 7.72011 7.78512 7.81836 7.99131 8.23160 Beta virt. eigenvalues -- 8.28632 8.37065 13.50366 14.83320 15.45877 Beta virt. eigenvalues -- 15.64287 17.46767 17.62378 17.89234 18.37183 Beta virt. eigenvalues -- 19.11628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.373038 0.323385 -0.026171 -0.033301 0.032802 -0.009299 2 C 0.323385 5.991333 0.412205 0.441719 -0.124703 -0.069197 3 H -0.026171 0.412205 0.406668 0.022572 -0.028119 -0.004549 4 H -0.033301 0.441719 0.022572 0.425162 -0.043920 -0.030193 5 C 0.032802 -0.124703 -0.028119 -0.043920 5.895954 0.294620 6 H -0.009299 -0.069197 -0.004549 -0.030193 0.294620 0.568220 7 C -0.006877 0.091282 -0.017204 0.003361 -0.211646 -0.036644 8 H 0.002828 0.012432 -0.000338 -0.001434 -0.153225 -0.010213 9 H 0.015754 -0.056688 -0.041842 -0.005681 -0.047385 0.005784 10 C -0.014582 -0.045936 0.014833 -0.006572 0.155844 0.044300 11 H 0.013317 -0.011518 -0.001187 -0.001236 0.048014 -0.036419 12 C -0.002432 0.013656 0.003691 0.000910 -0.028385 0.005886 13 H -0.000104 0.000246 -0.000009 0.000025 0.005788 0.001563 14 H -0.000141 0.000466 0.000593 0.000087 0.005419 -0.000813 15 H -0.000342 -0.000006 0.000319 0.000041 -0.001779 -0.000026 16 O -0.001941 0.027861 0.006746 0.032262 -0.201582 -0.101190 17 O -0.002044 -0.007892 -0.000958 0.000048 -0.148806 0.031864 18 H 0.000162 -0.001099 -0.000615 -0.000795 0.010819 0.023366 19 O 0.010705 -0.005615 -0.003537 -0.001605 -0.020412 -0.001778 20 O -0.015325 0.009846 0.003670 0.003156 0.005869 0.000696 7 8 9 10 11 12 1 H -0.006877 0.002828 0.015754 -0.014582 0.013317 -0.002432 2 C 0.091282 0.012432 -0.056688 -0.045936 -0.011518 0.013656 3 H -0.017204 -0.000338 -0.041842 0.014833 -0.001187 0.003691 4 H 0.003361 -0.001434 -0.005681 -0.006572 -0.001236 0.000910 5 C -0.211646 -0.153225 -0.047385 0.155844 0.048014 -0.028385 6 H -0.036644 -0.010213 0.005784 0.044300 -0.036419 0.005886 7 C 6.106822 0.405058 0.214230 -0.266083 -0.097703 0.113753 8 H 0.405058 0.598794 -0.041759 -0.062118 -0.000963 0.000277 9 H 0.214230 -0.041759 0.793602 -0.037674 0.041283 -0.109984 10 C -0.266083 -0.062118 -0.037674 5.956371 0.294557 -0.228131 11 H -0.097703 -0.000963 0.041283 0.294557 0.595866 -0.181178 12 C 0.113753 0.000277 -0.109984 -0.228131 -0.181178 6.261416 13 H 0.000485 -0.010824 -0.000487 -0.026456 -0.006566 0.416602 14 H -0.017080 0.000950 -0.032225 -0.015328 -0.006234 0.397143 15 H -0.001738 0.002132 -0.004095 -0.011564 -0.016909 0.438626 16 O 0.073629 0.039302 0.036981 -0.015346 0.007255 -0.006852 17 O 0.115149 -0.074855 -0.019763 -0.006027 -0.010442 0.009348 18 H -0.016386 0.010590 -0.000030 0.002642 -0.000206 -0.000409 19 O 0.031659 -0.003125 -0.023992 -0.198257 0.018062 0.063513 20 O -0.029233 0.010715 -0.000716 -0.071181 -0.008029 0.008507 13 14 15 16 17 18 1 H -0.000104 -0.000141 -0.000342 -0.001941 -0.002044 0.000162 2 C 0.000246 0.000466 -0.000006 0.027861 -0.007892 -0.001099 3 H -0.000009 0.000593 0.000319 0.006746 -0.000958 -0.000615 4 H 0.000025 0.000087 0.000041 0.032262 0.000048 -0.000795 5 C 0.005788 0.005419 -0.001779 -0.201582 -0.148806 0.010819 6 H 0.001563 -0.000813 -0.000026 -0.101190 0.031864 0.023366 7 C 0.000485 -0.017080 -0.001738 0.073629 0.115149 -0.016386 8 H -0.010824 0.000950 0.002132 0.039302 -0.074855 0.010590 9 H -0.000487 -0.032225 -0.004095 0.036981 -0.019763 -0.000030 10 C -0.026456 -0.015328 -0.011564 -0.015346 -0.006027 0.002642 11 H -0.006566 -0.006234 -0.016909 0.007255 -0.010442 -0.000206 12 C 0.416602 0.397143 0.438626 -0.006852 0.009348 -0.000409 13 H 0.349013 -0.005722 0.006849 -0.000701 -0.000351 -0.000334 14 H -0.005722 0.395976 -0.008371 -0.000530 0.000593 -0.000039 15 H 0.006849 -0.008371 0.360553 -0.000438 0.000631 0.000013 16 O -0.000701 -0.000530 -0.000438 8.774567 -0.158763 0.000200 17 O -0.000351 0.000593 0.000631 -0.158763 8.399199 0.173966 18 H -0.000334 -0.000039 0.000013 0.000200 0.173966 0.647432 19 O -0.001756 0.013574 -0.020105 0.002422 -0.000230 0.000118 20 O -0.000694 0.015423 0.005390 0.000224 -0.000364 0.000013 19 20 1 H 0.010705 -0.015325 2 C -0.005615 0.009846 3 H -0.003537 0.003670 4 H -0.001605 0.003156 5 C -0.020412 0.005869 6 H -0.001778 0.000696 7 C 0.031659 -0.029233 8 H -0.003125 0.010715 9 H -0.023992 -0.000716 10 C -0.198257 -0.071181 11 H 0.018062 -0.008029 12 C 0.063513 0.008507 13 H -0.001756 -0.000694 14 H 0.013574 0.015423 15 H -0.020105 0.005390 16 O 0.002422 0.000224 17 O -0.000230 -0.000364 18 H 0.000118 0.000013 19 O 8.686884 -0.302642 20 O -0.302642 8.760371 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006242 -0.005908 -0.000503 -0.006818 0.003471 0.000016 2 C -0.005908 0.017651 -0.002555 0.000673 -0.004220 0.001135 3 H -0.000503 -0.002555 -0.003858 0.000955 0.000992 -0.000237 4 H -0.006818 0.000673 0.000955 0.007941 -0.002647 -0.000117 5 C 0.003471 -0.004220 0.000992 -0.002647 0.008626 0.000275 6 H 0.000016 0.001135 -0.000237 -0.000117 0.000275 -0.001072 7 C 0.001485 0.004598 -0.000177 -0.002660 0.000592 0.000290 8 H -0.002322 -0.000741 0.000735 0.001366 -0.012980 -0.003136 9 H 0.001653 0.001805 -0.000624 -0.001453 0.005834 0.000952 10 C -0.001533 -0.002546 0.000531 0.002547 -0.004425 0.001416 11 H 0.000010 -0.000583 0.000008 0.000176 0.000597 0.000564 12 C -0.000538 -0.000300 -0.000031 0.000350 0.001217 0.000184 13 H 0.000006 0.000384 -0.000014 0.000047 -0.000169 -0.000116 14 H -0.000103 -0.000410 0.000035 0.000042 0.000412 0.000065 15 H -0.000066 -0.000089 0.000006 0.000026 0.000076 0.000002 16 O 0.000098 -0.000047 -0.000035 -0.000076 -0.000392 0.000310 17 O 0.000074 -0.000121 0.000010 -0.000133 0.000113 0.000428 18 H -0.000006 0.000044 0.000005 0.000012 0.000038 -0.000185 19 O 0.007316 -0.002661 -0.001617 -0.002913 0.000445 -0.000365 20 O -0.007609 0.003684 0.002656 0.002536 0.000306 -0.000844 7 8 9 10 11 12 1 H 0.001485 -0.002322 0.001653 -0.001533 0.000010 -0.000538 2 C 0.004598 -0.000741 0.001805 -0.002546 -0.000583 -0.000300 3 H -0.000177 0.000735 -0.000624 0.000531 0.000008 -0.000031 4 H -0.002660 0.001366 -0.001453 0.002547 0.000176 0.000350 5 C 0.000592 -0.012980 0.005834 -0.004425 0.000597 0.001217 6 H 0.000290 -0.003136 0.000952 0.001416 0.000564 0.000184 7 C 0.046956 -0.034113 0.008790 0.000617 0.002031 -0.003593 8 H -0.034113 0.065188 -0.027555 0.010000 0.000042 0.005212 9 H 0.008790 -0.027555 0.013378 -0.006625 0.000078 0.000423 10 C 0.000617 0.010000 -0.006625 -0.039820 -0.003706 0.007781 11 H 0.002031 0.000042 0.000078 -0.003706 -0.002047 -0.001004 12 C -0.003593 0.005212 0.000423 0.007781 -0.001004 0.009216 13 H 0.002832 -0.005823 0.001774 -0.000498 0.001649 -0.001223 14 H -0.002805 0.003888 -0.001969 0.006066 -0.000920 -0.001549 15 H -0.000790 0.001056 -0.000424 -0.001008 -0.000531 0.001944 16 O 0.000284 0.000900 -0.000027 -0.000681 -0.000163 -0.000095 17 O 0.000675 -0.000434 0.000432 -0.000458 -0.000124 -0.000117 18 H 0.000004 -0.000102 -0.000042 0.000055 0.000021 0.000019 19 O -0.000900 -0.008284 0.009432 -0.001277 0.005107 -0.007094 20 O -0.005910 0.004815 -0.008528 0.020836 0.002075 -0.005218 13 14 15 16 17 18 1 H 0.000006 -0.000103 -0.000066 0.000098 0.000074 -0.000006 2 C 0.000384 -0.000410 -0.000089 -0.000047 -0.000121 0.000044 3 H -0.000014 0.000035 0.000006 -0.000035 0.000010 0.000005 4 H 0.000047 0.000042 0.000026 -0.000076 -0.000133 0.000012 5 C -0.000169 0.000412 0.000076 -0.000392 0.000113 0.000038 6 H -0.000116 0.000065 0.000002 0.000310 0.000428 -0.000185 7 C 0.002832 -0.002805 -0.000790 0.000284 0.000675 0.000004 8 H -0.005823 0.003888 0.001056 0.000900 -0.000434 -0.000102 9 H 0.001774 -0.001969 -0.000424 -0.000027 0.000432 -0.000042 10 C -0.000498 0.006066 -0.001008 -0.000681 -0.000458 0.000055 11 H 0.001649 -0.000920 -0.000531 -0.000163 -0.000124 0.000021 12 C -0.001223 -0.001549 0.001944 -0.000095 -0.000117 0.000019 13 H 0.003948 -0.001549 -0.002464 0.000059 0.000070 -0.000014 14 H -0.001549 0.000147 0.001091 -0.000033 -0.000063 0.000007 15 H -0.002464 0.001091 0.001980 -0.000008 -0.000008 0.000002 16 O 0.000059 -0.000033 -0.000008 0.000323 -0.000178 0.000168 17 O 0.000070 -0.000063 -0.000008 -0.000178 -0.000170 0.000026 18 H -0.000014 0.000007 0.000002 0.000168 0.000026 -0.000057 19 O -0.001618 0.000214 0.000681 0.000145 0.000114 -0.000018 20 O 0.002461 -0.005980 -0.001564 0.000085 -0.000035 0.000001 19 20 1 H 0.007316 -0.007609 2 C -0.002661 0.003684 3 H -0.001617 0.002656 4 H -0.002913 0.002536 5 C 0.000445 0.000306 6 H -0.000365 -0.000844 7 C -0.000900 -0.005910 8 H -0.008284 0.004815 9 H 0.009432 -0.008528 10 C -0.001277 0.020836 11 H 0.005107 0.002075 12 C -0.007094 -0.005218 13 H -0.001618 0.002461 14 H 0.000214 -0.005980 15 H 0.000681 -0.001564 16 O 0.000145 0.000085 17 O 0.000114 -0.000035 18 H -0.000018 0.000001 19 O 0.468949 -0.174019 20 O -0.174019 0.873676 Mulliken charges and spin densities: 1 2 1 H 0.340568 -0.005032 2 C -1.001778 0.009793 3 H 0.253232 -0.003718 4 H 0.195394 -0.000145 5 C 0.554833 -0.001840 6 H 0.324022 -0.000434 7 C -0.454832 0.018208 8 H 0.275775 -0.002288 9 H 0.314689 -0.002697 10 C 0.536707 -0.012728 11 H 0.360234 0.003279 12 C -1.175956 0.005582 13 H 0.273435 -0.000260 14 H 0.256257 -0.003415 15 H 0.250818 -0.000090 16 O -0.514106 0.000641 17 O -0.300304 0.000101 18 H 0.150592 -0.000020 19 O -0.243882 0.291638 20 O -0.395697 0.703425 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.212583 0.000897 5 C 0.878855 -0.002274 7 C 0.135632 0.013224 10 C 0.896941 -0.009449 12 C -0.395447 0.001817 16 O -0.514106 0.000641 17 O -0.149712 0.000080 19 O -0.243882 0.291638 20 O -0.395697 0.703425 APT charges: 1 1 H 0.024950 2 C -0.010250 3 H 0.009071 4 H -0.001538 5 C 0.502543 6 H -0.071479 7 C -0.068347 8 H 0.025231 9 H 0.010545 10 C 0.435802 11 H -0.031913 12 C -0.014965 13 H 0.015561 14 H 0.018800 15 H -0.005495 16 O -0.334163 17 O -0.323430 18 H 0.245316 19 O -0.311733 20 O -0.114507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.022233 5 C 0.431064 7 C -0.032571 10 C 0.403889 12 C 0.013901 16 O -0.334163 17 O -0.078114 19 O -0.311733 20 O -0.114507 Electronic spatial extent (au): = 1502.5716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0396 Y= -1.6610 Z= 2.1723 Tot= 2.9255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1025 YY= -54.7560 ZZ= -53.8673 XY= 4.8854 XZ= 4.1447 YZ= -0.9604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1939 YY= 0.1526 ZZ= 1.0413 XY= 4.8854 XZ= 4.1447 YZ= -0.9604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.4407 YYY= 0.2186 ZZZ= 0.2040 XYY= 4.0530 XXY= -17.1819 XXZ= 21.0072 XZZ= 3.0785 YZZ= -0.5317 YYZ= 1.6881 XYZ= -4.0877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1087.3051 YYYY= -508.9529 ZZZZ= -128.9809 XXXY= -33.7264 XXXZ= 55.0263 YYYX= -13.3252 YYYZ= -2.1874 ZZZX= 3.0066 ZZZY= -4.8602 XXYY= -289.9780 XXZZ= -217.7182 YYZZ= -107.6016 XXYZ= -13.2853 YYXZ= 3.1352 ZZXY= -7.0174 N-N= 4.974455219577D+02 E-N=-2.161927897535D+03 KE= 4.950187764152D+02 Exact polarizability: 89.537 -3.027 86.660 3.078 -2.852 71.820 Approx polarizability: 85.235 -5.950 90.080 3.551 -4.872 87.177 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00003 -0.14402 -0.05139 -0.04804 2 C(13) -0.00030 -0.33685 -0.12020 -0.11236 3 H(1) 0.00015 0.66558 0.23750 0.22201 4 H(1) -0.00008 -0.33638 -0.12003 -0.11221 5 C(13) -0.00045 -0.50158 -0.17898 -0.16731 6 H(1) 0.00008 0.35675 0.12730 0.11900 7 C(13) 0.00339 3.80923 1.35923 1.27062 8 H(1) -0.00040 -1.77107 -0.63196 -0.59076 9 H(1) -0.00019 -0.83074 -0.29643 -0.27711 10 C(13) -0.01019 -11.45327 -4.08681 -3.82040 11 H(1) -0.00034 -1.53649 -0.54826 -0.51252 12 C(13) 0.00402 4.52408 1.61430 1.50907 13 H(1) -0.00045 -2.00524 -0.71552 -0.66888 14 H(1) -0.00002 -0.08161 -0.02912 -0.02722 15 H(1) -0.00027 -1.20868 -0.43129 -0.40317 16 O(17) 0.00031 -0.18572 -0.06627 -0.06195 17 O(17) -0.00002 0.01251 0.00447 0.00417 18 H(1) -0.00001 -0.02356 -0.00841 -0.00786 19 O(17) 0.04069 -24.66308 -8.80040 -8.22672 20 O(17) 0.04024 -24.39156 -8.70352 -8.13615 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006551 -0.001671 -0.004880 2 Atom 0.005808 -0.003322 -0.002486 3 Atom 0.005832 -0.002626 -0.003206 4 Atom 0.002764 -0.001189 -0.001575 5 Atom 0.006445 -0.003081 -0.003364 6 Atom 0.003911 -0.002416 -0.001495 7 Atom 0.008888 -0.009763 0.000875 8 Atom 0.001136 0.001960 -0.003096 9 Atom 0.006073 -0.003099 -0.002974 10 Atom -0.001568 0.009540 -0.007972 11 Atom -0.002027 0.004239 -0.002213 12 Atom -0.009136 0.014246 -0.005110 13 Atom -0.002862 0.006087 -0.003225 14 Atom -0.007938 0.011685 -0.003747 15 Atom -0.003195 0.008208 -0.005013 16 Atom 0.003919 -0.001902 -0.002016 17 Atom 0.001481 -0.000701 -0.000780 18 Atom 0.001067 -0.000444 -0.000624 19 Atom 1.009522 -0.179037 -0.830485 20 Atom 1.854877 -0.393464 -1.461414 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008972 0.004830 0.002135 2 Atom 0.003821 0.000469 -0.000420 3 Atom 0.003507 -0.001691 -0.000940 4 Atom 0.001831 0.000874 0.000267 5 Atom -0.001849 0.000917 -0.000256 6 Atom -0.001491 0.002712 -0.000552 7 Atom -0.007186 -0.015957 -0.000171 8 Atom -0.004710 -0.001013 0.000439 9 Atom -0.009024 -0.006084 0.003234 10 Atom -0.010962 0.001746 -0.002466 11 Atom -0.007611 0.006040 -0.009553 12 Atom 0.007795 0.008516 0.010683 13 Atom -0.001861 0.000561 -0.000161 14 Atom 0.000325 0.000714 0.005089 15 Atom 0.005207 -0.001226 -0.002782 16 Atom -0.000138 0.000818 0.000270 17 Atom -0.001073 0.000097 -0.000028 18 Atom -0.000611 0.000227 -0.000089 19 Atom 1.029820 -0.239277 -0.128618 20 Atom 1.917096 -0.432950 -0.226303 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0078 -4.183 -1.493 -1.395 -0.5765 0.6835 0.4478 1 H(1) Bbb -0.0059 -3.165 -1.129 -1.056 0.0446 -0.5209 0.8524 Bcc 0.0138 7.348 2.622 2.451 0.8159 0.5114 0.2698 Baa -0.0048 -0.650 -0.232 -0.217 -0.3377 0.9127 0.2302 2 C(13) Bbb -0.0024 -0.317 -0.113 -0.106 0.0502 -0.2267 0.9727 Bcc 0.0072 0.967 0.345 0.323 0.9399 0.3400 0.0308 Baa -0.0041 -2.171 -0.775 -0.724 -0.2128 0.8408 0.4978 3 H(1) Bbb -0.0034 -1.798 -0.642 -0.600 0.3171 -0.4225 0.8491 Bcc 0.0074 3.969 1.416 1.324 0.9242 0.3385 -0.1767 Baa -0.0019 -1.030 -0.368 -0.344 -0.3955 0.8583 0.3270 4 H(1) Bbb -0.0017 -0.912 -0.325 -0.304 -0.0308 -0.3682 0.9292 Bcc 0.0036 1.943 0.693 0.648 0.9180 0.3574 0.1720 Baa -0.0035 -0.473 -0.169 -0.158 0.0525 0.6562 0.7528 5 C(13) Bbb -0.0034 -0.450 -0.161 -0.150 0.1991 0.7318 -0.6518 Bcc 0.0069 0.923 0.329 0.308 0.9786 -0.1840 0.0922 Baa -0.0028 -1.476 -0.527 -0.492 0.3178 0.9042 -0.2853 6 H(1) Bbb -0.0026 -1.385 -0.494 -0.462 -0.2813 0.3773 0.8823 Bcc 0.0054 2.861 1.021 0.954 0.9055 -0.2002 0.3742 Baa -0.0157 -2.102 -0.750 -0.701 0.5339 0.6652 0.5220 7 C(13) Bbb -0.0067 -0.893 -0.318 -0.298 -0.2997 0.7261 -0.6188 Bcc 0.0223 2.995 1.069 0.999 0.7907 -0.1740 -0.5870 Baa -0.0036 -1.942 -0.693 -0.648 0.5636 0.4182 0.7123 8 H(1) Bbb -0.0027 -1.464 -0.522 -0.488 -0.4755 -0.5409 0.6938 Bcc 0.0064 3.406 1.215 1.136 -0.6754 0.7298 0.1060 Baa -0.0087 -4.636 -1.654 -1.546 0.5544 0.8229 0.1245 9 H(1) Bbb -0.0057 -3.016 -1.076 -1.006 0.2441 -0.3038 0.9210 Bcc 0.0143 7.652 2.731 2.553 0.7957 -0.4801 -0.3692 Baa -0.0085 -1.143 -0.408 -0.381 -0.6185 -0.2749 0.7362 10 C(13) Bbb -0.0081 -1.090 -0.389 -0.364 0.5888 0.4583 0.6658 Bcc 0.0166 2.233 0.797 0.745 -0.5204 0.8452 -0.1216 Baa -0.0092 -4.886 -1.743 -1.630 -0.1848 0.4988 0.8468 11 H(1) Bbb -0.0071 -3.785 -1.351 -1.262 0.8636 0.4937 -0.1024 Bcc 0.0163 8.671 3.094 2.892 -0.4691 0.7124 -0.5220 Baa -0.0159 -2.132 -0.761 -0.711 0.7719 0.0255 -0.6353 12 C(13) Bbb -0.0067 -0.899 -0.321 -0.300 0.5482 -0.5328 0.6446 Bcc 0.0226 3.031 1.081 1.011 0.3220 0.8458 0.4253 Baa -0.0038 -2.001 -0.714 -0.668 -0.6975 -0.1204 0.7064 13 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.6889 0.1586 0.7073 Bcc 0.0065 3.450 1.231 1.151 -0.1972 0.9800 -0.0277 Baa -0.0081 -4.308 -1.537 -1.437 0.9782 0.0365 -0.2044 14 H(1) Bbb -0.0052 -2.748 -0.980 -0.917 0.2062 -0.2868 0.9355 Bcc 0.0132 7.056 2.518 2.354 0.0244 0.9573 0.2881 Baa -0.0056 -3.008 -1.073 -1.003 0.3458 0.0581 0.9365 15 H(1) Bbb -0.0052 -2.760 -0.985 -0.921 0.8679 -0.3992 -0.2957 Bcc 0.0108 5.768 2.058 1.924 0.3567 0.9150 -0.1885 Baa -0.0023 0.168 0.060 0.056 -0.1196 -0.5640 0.8171 16 O(17) Bbb -0.0017 0.124 0.044 0.041 -0.0612 0.8256 0.5609 Bcc 0.0040 -0.292 -0.104 -0.097 0.9909 -0.0170 0.1333 Baa -0.0011 0.082 0.029 0.028 0.3796 0.9247 -0.0307 17 O(17) Bbb -0.0008 0.057 0.020 0.019 -0.0226 0.0425 0.9988 Bcc 0.0019 -0.139 -0.050 -0.046 0.9249 -0.3784 0.0371 Baa -0.0007 -0.355 -0.127 -0.119 0.1985 0.7826 0.5900 18 H(1) Bbb -0.0006 -0.346 -0.123 -0.115 -0.2933 -0.5269 0.7977 Bcc 0.0013 0.701 0.250 0.234 0.9352 -0.3314 0.1249 Baa -0.8612 62.314 22.235 20.786 0.1413 -0.0267 0.9896 19 O(17) Bbb -0.7730 55.932 19.958 18.657 -0.4887 0.8675 0.0931 Bcc 1.6341 -118.246 -42.193 -39.443 0.8610 0.4968 -0.1095 Baa -1.5252 110.363 39.380 36.813 0.3245 -0.3761 0.8679 20 O(17) Bbb -1.4812 107.180 38.245 35.751 -0.3876 0.7841 0.4848 Bcc 3.0064 -217.544 -77.625 -72.565 0.8628 0.4937 -0.1086 --------------------------------------------------------------------------------- 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 --- -9.4950 -5.7491 -0.0008 -0.0006 0.0004 8.6405 Low frequencies --- 23.6924 79.8739 127.1414 Diagonal vibrational polarizability: 47.3890283 12.3454519 121.3338840 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 -- 23.6838 79.8715 127.1403 Red. masses -- 4.4259 4.7442 5.1032 Frc consts -- 0.0015 0.0178 0.0486 IR Inten -- 2.0579 1.5253 0.9372 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.11 0.40 0.09 0.06 -0.12 0.04 -0.12 0.18 2 6 -0.02 -0.04 0.26 0.19 0.06 0.05 -0.03 -0.10 0.04 3 1 -0.14 0.06 0.30 0.43 0.13 0.05 -0.18 -0.08 0.06 4 1 0.02 -0.07 0.23 0.12 -0.01 0.27 0.03 -0.09 -0.07 5 6 0.03 -0.06 0.09 0.06 0.04 -0.01 0.04 -0.10 -0.01 6 1 0.12 -0.16 0.06 -0.02 -0.02 -0.02 0.12 -0.12 -0.02 7 6 0.00 -0.02 0.09 0.01 0.17 -0.10 0.02 -0.11 0.03 8 1 -0.04 -0.04 0.13 -0.02 0.17 -0.27 -0.01 -0.14 0.14 9 1 0.05 -0.03 0.08 -0.05 0.32 -0.03 0.10 -0.19 -0.02 10 6 -0.03 0.07 0.06 0.05 0.08 -0.04 -0.04 0.02 -0.03 11 1 -0.07 0.22 0.10 0.12 0.12 -0.05 -0.09 -0.03 -0.02 12 6 0.00 0.00 0.16 0.12 -0.02 0.04 -0.14 0.15 -0.09 13 1 0.00 0.01 0.33 0.19 0.02 0.11 -0.29 0.08 -0.03 14 1 0.06 -0.15 0.12 0.10 -0.11 0.03 -0.03 0.16 -0.12 15 1 -0.03 0.08 0.12 0.13 -0.04 0.05 -0.19 0.29 -0.17 16 8 -0.02 0.03 -0.04 0.07 -0.05 0.06 0.01 -0.03 -0.09 17 8 0.04 0.01 -0.21 -0.09 -0.11 0.00 0.26 0.09 0.11 18 1 0.09 -0.04 -0.27 -0.11 -0.22 0.06 0.30 0.32 0.00 19 8 -0.05 0.08 -0.14 -0.03 0.03 -0.03 0.12 0.11 -0.01 20 8 0.03 -0.07 -0.22 -0.34 -0.14 0.01 -0.28 -0.08 0.05 4 5 6 A A A Frequencies -- 156.9051 189.1438 216.0702 Red. masses -- 3.3459 2.7274 1.6926 Frc consts -- 0.0485 0.0575 0.0466 IR Inten -- 2.0404 14.0271 14.0629 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.08 -0.05 0.08 0.06 -0.07 -0.21 -0.03 -0.52 2 6 -0.05 0.02 -0.12 0.10 0.03 -0.02 0.05 -0.03 -0.05 3 1 -0.20 -0.17 -0.16 0.13 -0.01 -0.04 0.59 -0.06 -0.11 4 1 0.00 0.11 -0.34 0.09 0.04 -0.02 -0.17 -0.01 0.35 5 6 0.01 0.05 0.10 0.06 0.04 0.04 0.00 -0.03 0.03 6 1 -0.01 0.19 0.14 0.19 0.08 0.04 -0.03 0.00 0.04 7 6 0.08 -0.07 0.15 -0.01 0.04 0.16 -0.02 -0.02 0.03 8 1 0.10 -0.08 0.33 -0.02 0.03 0.21 -0.03 -0.03 0.06 9 1 0.16 -0.21 0.08 0.02 -0.02 0.14 0.01 -0.04 0.02 10 6 0.01 0.00 0.04 -0.06 0.02 0.07 -0.05 0.00 0.02 11 1 -0.11 -0.05 0.05 -0.18 -0.01 0.09 -0.07 0.00 0.02 12 6 0.02 0.06 -0.12 0.09 -0.02 -0.12 -0.05 0.01 0.01 13 1 -0.08 0.03 0.00 0.08 -0.01 0.06 -0.06 0.00 -0.03 14 1 0.23 0.06 -0.16 0.39 -0.08 -0.20 -0.08 0.04 0.02 15 1 -0.10 0.15 -0.29 -0.08 -0.01 -0.39 -0.04 -0.01 0.03 16 8 0.04 0.06 0.15 -0.05 -0.07 -0.14 0.03 0.02 0.05 17 8 -0.11 -0.05 -0.18 0.01 -0.01 0.05 0.12 0.03 -0.09 18 1 -0.15 -0.29 -0.06 0.35 0.12 -0.40 -0.16 -0.01 0.26 19 8 0.09 0.04 0.01 -0.16 -0.03 0.03 -0.08 -0.01 0.01 20 8 -0.07 -0.08 0.01 0.00 0.02 0.00 0.00 0.03 0.00 7 8 9 A A A Frequencies -- 226.3439 231.8581 257.5395 Red. masses -- 1.0824 1.2047 3.0466 Frc consts -- 0.0327 0.0382 0.1191 IR Inten -- 43.8339 30.1576 14.6768 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.00 -0.11 -0.15 -0.03 -0.22 0.04 -0.09 0.14 2 6 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.07 -0.09 -0.08 3 1 0.12 -0.01 -0.02 0.25 0.03 -0.01 -0.39 -0.20 -0.08 4 1 -0.05 0.02 0.08 -0.14 0.00 0.24 0.01 0.01 -0.36 5 6 0.00 0.01 0.02 -0.03 -0.01 -0.01 0.02 -0.06 0.01 6 1 0.00 0.02 0.02 -0.06 -0.03 -0.01 -0.07 -0.05 0.02 7 6 0.01 -0.01 0.02 0.00 -0.01 -0.05 0.01 0.00 -0.06 8 1 0.02 -0.01 0.05 0.00 -0.01 -0.08 -0.07 -0.03 -0.07 9 1 0.04 -0.03 0.01 -0.03 0.02 -0.03 0.05 0.03 -0.06 10 6 0.00 -0.01 0.00 0.02 -0.02 -0.02 -0.01 0.05 -0.05 11 1 0.00 -0.01 0.00 0.04 -0.02 -0.03 0.02 0.12 -0.05 12 6 -0.03 0.02 0.00 -0.02 0.00 0.02 0.06 -0.06 0.05 13 1 0.10 0.06 -0.41 -0.19 -0.06 0.38 0.14 -0.02 0.18 14 1 -0.35 0.28 0.12 0.23 -0.24 -0.08 0.06 -0.21 0.02 15 1 0.14 -0.23 0.26 -0.15 0.29 -0.18 0.06 -0.07 0.04 16 8 0.00 0.01 0.02 -0.01 0.03 0.03 0.10 0.01 0.14 17 8 -0.03 -0.01 0.01 -0.04 0.01 0.02 0.10 -0.04 -0.03 18 1 0.39 0.01 -0.50 0.34 0.02 -0.45 0.41 -0.09 -0.40 19 8 0.01 0.00 -0.01 0.07 0.00 0.00 -0.14 0.00 -0.01 20 8 -0.01 -0.03 -0.02 0.02 -0.01 0.02 -0.08 0.18 0.04 10 11 12 A A A Frequencies -- 297.5119 347.7446 378.3263 Red. masses -- 2.3213 3.0424 2.9568 Frc consts -- 0.1211 0.2168 0.2493 IR Inten -- 1.2232 3.0827 2.5766 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.25 0.23 -0.25 -0.28 -0.05 -0.08 -0.13 0.07 2 6 0.17 0.06 -0.03 -0.16 -0.06 -0.02 -0.02 0.07 0.05 3 1 -0.11 0.01 -0.02 -0.21 -0.07 -0.02 -0.03 0.21 0.09 4 1 0.40 -0.07 -0.33 -0.32 0.15 0.01 -0.12 0.13 0.17 5 6 -0.01 0.03 0.01 0.06 -0.02 -0.03 0.13 0.07 -0.06 6 1 -0.06 0.04 0.02 0.06 -0.04 -0.04 0.18 0.08 -0.06 7 6 -0.05 0.05 -0.03 -0.02 0.12 -0.04 0.15 -0.07 0.02 8 1 -0.02 0.08 -0.15 -0.12 0.11 -0.30 0.18 -0.10 0.33 9 1 -0.10 0.15 0.02 -0.16 0.33 0.07 0.30 -0.33 -0.12 10 6 -0.05 -0.06 -0.01 0.06 0.07 0.09 0.04 -0.02 -0.08 11 1 -0.02 -0.11 -0.02 0.10 0.02 0.07 0.04 -0.01 -0.07 12 6 -0.17 0.02 0.02 0.01 0.18 -0.03 -0.11 0.04 0.05 13 1 -0.34 -0.06 0.09 -0.12 0.11 -0.09 -0.32 -0.06 0.11 14 1 -0.13 -0.01 0.01 0.11 0.33 -0.02 -0.19 0.00 0.06 15 1 -0.18 0.21 0.01 -0.04 0.26 -0.10 -0.07 0.30 0.14 16 8 0.03 0.04 0.08 0.09 -0.03 0.00 0.13 0.03 -0.07 17 8 0.06 0.03 -0.03 0.03 -0.06 0.01 -0.09 -0.02 0.04 18 1 0.16 0.01 -0.15 0.04 -0.08 0.01 -0.09 -0.11 0.05 19 8 -0.05 -0.08 0.02 -0.10 -0.03 0.07 -0.12 -0.12 -0.02 20 8 0.05 -0.09 -0.02 0.08 -0.15 -0.03 -0.04 0.05 0.02 13 14 15 A A A Frequencies -- 464.4119 503.2322 529.6039 Red. masses -- 2.6342 3.2813 4.0815 Frc consts -- 0.3347 0.4896 0.6745 IR Inten -- 3.4241 8.3484 8.3414 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.07 -0.11 -0.08 -0.06 0.14 0.03 -0.22 -0.04 2 6 -0.08 0.05 -0.02 -0.06 0.17 0.03 0.06 -0.18 -0.01 3 1 -0.12 -0.14 -0.06 -0.09 0.49 0.11 0.05 -0.23 -0.03 4 1 -0.23 0.31 -0.08 -0.12 0.12 0.23 0.02 -0.10 -0.04 5 6 0.09 0.07 0.15 -0.01 0.09 -0.18 0.16 -0.09 -0.04 6 1 0.19 0.12 0.15 -0.09 0.14 -0.16 0.30 -0.17 -0.08 7 6 0.03 0.15 0.08 -0.11 -0.03 0.01 -0.05 -0.02 0.04 8 1 0.08 0.21 -0.28 -0.07 -0.03 0.16 -0.17 -0.01 -0.36 9 1 0.02 0.47 0.20 -0.24 -0.24 -0.04 -0.28 0.28 0.20 10 6 -0.03 -0.08 -0.06 -0.14 -0.01 0.07 -0.10 -0.06 0.09 11 1 -0.10 -0.10 -0.05 -0.17 -0.04 0.08 -0.21 -0.04 0.12 12 6 -0.10 -0.10 0.01 -0.04 -0.11 -0.04 -0.07 -0.10 -0.03 13 1 -0.13 -0.11 0.06 0.13 -0.02 -0.04 0.03 -0.06 -0.07 14 1 -0.22 -0.20 0.02 0.03 -0.12 -0.06 -0.01 -0.06 -0.03 15 1 -0.04 -0.03 0.12 -0.09 -0.31 -0.12 -0.10 -0.24 -0.09 16 8 -0.01 -0.07 -0.06 0.15 -0.03 0.04 0.19 0.16 -0.05 17 8 0.06 -0.06 -0.01 0.09 -0.11 -0.01 -0.18 0.13 0.06 18 1 0.00 -0.01 0.05 0.13 -0.15 -0.05 -0.11 -0.07 0.03 19 8 0.10 0.00 -0.06 0.05 0.09 0.03 0.03 0.07 -0.01 20 8 -0.02 0.05 0.00 0.02 -0.03 0.00 -0.01 0.02 -0.01 16 17 18 A A A Frequencies -- 620.4663 807.7469 866.0657 Red. masses -- 2.7007 5.7246 2.2554 Frc consts -- 0.6126 2.2006 0.9967 IR Inten -- 1.0923 7.2860 3.6356 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.05 0.05 0.00 -0.15 0.03 -0.03 0.56 -0.17 2 6 0.00 0.05 0.00 0.01 -0.07 -0.01 -0.05 0.16 0.04 3 1 0.00 0.16 0.02 -0.02 0.01 0.02 0.11 -0.20 -0.06 4 1 0.03 -0.04 0.05 -0.02 -0.06 0.04 0.07 0.16 -0.18 5 6 -0.04 0.01 -0.05 -0.01 0.00 -0.06 -0.01 -0.05 0.12 6 1 -0.05 0.07 -0.03 0.02 0.00 -0.06 0.15 -0.20 0.06 7 6 -0.03 -0.07 0.04 -0.20 0.13 0.14 -0.01 -0.18 -0.07 8 1 0.07 0.01 -0.34 -0.32 0.05 0.40 -0.13 -0.19 -0.38 9 1 -0.41 0.15 0.21 -0.15 -0.12 0.03 -0.05 0.15 0.06 10 6 0.12 -0.16 0.17 -0.15 0.18 -0.06 -0.07 0.04 -0.02 11 1 -0.01 0.08 0.24 -0.23 0.11 -0.05 -0.08 0.03 -0.02 12 6 0.05 0.05 0.03 0.06 0.15 0.03 0.01 0.08 0.02 13 1 -0.24 -0.11 -0.21 0.28 0.27 0.19 0.25 0.20 0.09 14 1 0.23 0.43 0.06 -0.04 -0.06 0.02 0.08 -0.04 -0.01 15 1 -0.05 0.19 -0.11 0.12 0.06 0.13 -0.01 -0.13 -0.03 16 8 0.00 -0.01 0.02 0.06 0.02 0.00 0.07 0.03 -0.06 17 8 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.02 18 1 0.02 -0.01 -0.01 0.01 -0.04 -0.01 0.00 -0.05 0.03 19 8 0.02 -0.08 -0.13 0.19 -0.35 -0.15 0.00 -0.04 0.00 20 8 -0.08 0.13 -0.03 0.00 0.03 0.07 0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 893.7784 921.7106 958.0543 Red. masses -- 1.4770 2.0462 1.8115 Frc consts -- 0.6952 1.0242 0.9797 IR Inten -- 2.1830 9.6491 8.5895 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.21 0.16 -0.06 -0.38 0.02 0.08 0.16 0.08 2 6 0.01 0.01 -0.06 0.08 0.06 -0.01 -0.06 -0.07 -0.02 3 1 -0.04 0.42 0.05 -0.18 0.03 0.00 0.11 0.14 0.02 4 1 -0.02 -0.14 0.18 -0.19 0.48 -0.02 0.13 -0.45 0.10 5 6 0.04 -0.02 -0.05 0.14 -0.02 0.02 -0.07 0.03 -0.01 6 1 0.01 0.31 0.04 0.02 -0.01 0.04 -0.05 0.18 0.02 7 6 0.07 -0.10 0.06 0.01 -0.04 -0.11 0.14 0.03 -0.02 8 1 -0.03 -0.08 -0.39 -0.04 -0.07 -0.04 0.19 0.07 -0.11 9 1 -0.06 0.29 0.23 0.10 -0.07 -0.14 0.28 0.21 0.02 10 6 -0.02 0.02 -0.05 -0.05 0.06 0.05 -0.05 0.09 0.05 11 1 -0.21 -0.10 -0.02 0.12 0.22 0.04 0.03 0.25 0.07 12 6 0.01 0.06 -0.02 -0.06 -0.02 0.05 -0.09 -0.04 0.04 13 1 0.18 0.15 0.18 0.09 0.04 -0.13 0.09 0.04 -0.12 14 1 -0.14 -0.22 -0.03 0.26 0.19 0.01 0.22 0.12 -0.01 15 1 0.12 0.01 0.15 -0.25 -0.28 -0.28 -0.28 -0.33 -0.27 16 8 -0.06 -0.02 0.04 -0.09 -0.07 0.06 0.01 0.04 -0.03 17 8 0.00 0.03 -0.01 -0.02 0.07 -0.02 0.01 -0.05 0.01 18 1 -0.01 0.04 -0.01 -0.02 0.07 -0.02 0.01 0.00 0.01 19 8 -0.02 0.00 0.01 0.02 -0.05 -0.02 0.02 -0.05 -0.02 20 8 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.02 22 23 24 A A A Frequencies -- 1016.9540 1026.2853 1070.8800 Red. masses -- 3.1636 2.4205 2.0940 Frc consts -- 1.9277 1.5021 1.4149 IR Inten -- 1.6244 8.4776 2.8171 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.43 -0.01 0.03 -0.04 0.06 0.07 -0.19 0.15 2 6 0.10 -0.07 0.02 0.01 0.04 -0.04 0.01 -0.05 -0.05 3 1 -0.13 -0.22 0.00 -0.01 0.22 0.00 -0.02 0.25 0.03 4 1 -0.10 0.26 -0.02 -0.02 0.00 0.07 -0.02 -0.19 0.18 5 6 0.01 0.08 0.00 0.07 -0.08 0.01 -0.02 0.08 0.14 6 1 -0.05 0.03 -0.01 0.16 0.10 0.05 0.09 0.49 0.22 7 6 0.01 -0.01 -0.06 -0.07 -0.04 0.04 -0.14 -0.04 -0.03 8 1 0.34 0.11 0.00 -0.47 -0.19 -0.04 -0.17 -0.06 0.03 9 1 -0.11 -0.13 -0.07 0.06 0.10 0.06 0.21 0.03 -0.09 10 6 -0.04 -0.11 0.02 0.05 0.12 -0.04 -0.04 -0.10 -0.10 11 1 -0.13 -0.23 0.02 0.19 0.27 -0.05 0.31 -0.09 -0.18 12 6 -0.01 0.11 0.03 0.03 -0.12 -0.03 0.05 0.04 0.08 13 1 0.33 0.28 0.17 -0.39 -0.33 -0.21 0.05 0.03 -0.10 14 1 0.08 -0.11 -0.03 -0.09 0.16 0.04 0.29 0.27 0.07 15 1 0.00 -0.17 0.02 0.02 0.23 -0.01 -0.07 0.00 -0.11 16 8 -0.10 0.22 -0.03 -0.08 0.16 -0.01 0.07 -0.01 -0.05 17 8 0.05 -0.20 0.04 0.03 -0.13 0.03 -0.01 0.02 0.00 18 1 -0.02 0.10 0.06 -0.03 0.07 0.05 0.01 -0.08 0.00 19 8 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.03 0.02 20 8 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1129.1464 1145.5882 1187.6577 Red. masses -- 2.0833 1.9910 2.2239 Frc consts -- 1.5650 1.5395 1.8482 IR Inten -- 27.5145 9.5216 17.1782 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.26 -0.03 0.00 -0.01 0.01 0.02 0.34 0.01 2 6 0.07 -0.07 0.05 0.00 -0.03 0.01 -0.11 -0.06 0.05 3 1 -0.10 -0.30 0.01 0.02 -0.07 0.00 0.28 -0.18 -0.01 4 1 -0.07 0.18 -0.02 0.02 -0.05 0.01 0.19 -0.38 -0.09 5 6 -0.10 0.16 0.04 0.01 0.06 0.04 0.20 0.12 -0.01 6 1 -0.21 0.28 0.08 0.03 0.22 0.07 0.22 0.41 0.06 7 6 0.02 -0.11 -0.04 -0.07 -0.04 0.02 -0.01 0.00 -0.12 8 1 0.18 -0.01 -0.23 -0.18 -0.08 0.04 -0.17 -0.08 0.03 9 1 -0.31 -0.01 0.07 -0.35 -0.11 0.07 -0.14 -0.22 -0.18 10 6 -0.03 0.12 0.00 0.21 0.06 0.03 -0.06 -0.01 0.07 11 1 -0.24 0.34 0.08 0.48 0.05 -0.02 -0.17 -0.10 0.08 12 6 0.04 -0.06 -0.04 -0.13 0.01 -0.07 0.04 0.00 -0.02 13 1 -0.24 -0.20 -0.06 0.22 0.18 0.12 -0.07 -0.04 0.06 14 1 -0.17 0.03 0.03 -0.11 -0.40 -0.15 -0.11 -0.01 0.01 15 1 0.09 0.23 0.06 -0.10 -0.37 -0.04 0.10 0.12 0.09 16 8 0.05 -0.03 -0.04 0.01 -0.01 -0.01 -0.07 -0.02 0.05 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 18 1 0.02 -0.04 -0.01 0.00 -0.02 0.00 -0.02 0.12 0.00 19 8 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.00 20 8 0.02 -0.02 0.04 -0.01 0.02 -0.02 -0.01 0.01 -0.01 28 29 30 A A A Frequencies -- 1191.8034 1231.7852 1277.2667 Red. masses -- 2.5891 3.2061 1.5457 Frc consts -- 2.1668 2.8661 1.4857 IR Inten -- 14.2566 14.1713 6.2917 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.16 0.16 -0.08 -0.04 -0.12 -0.08 0.00 -0.13 2 6 0.02 0.02 -0.10 0.03 -0.01 0.07 0.03 0.00 0.07 3 1 -0.11 0.42 0.01 -0.03 -0.27 0.01 -0.04 -0.20 0.01 4 1 -0.10 -0.02 0.20 0.00 0.17 -0.11 0.01 0.16 -0.11 5 6 -0.04 -0.07 0.18 -0.06 0.03 -0.09 -0.05 -0.01 -0.08 6 1 -0.14 -0.08 0.18 -0.06 0.22 -0.05 0.00 0.36 0.00 7 6 0.02 0.03 -0.15 0.03 -0.04 0.04 -0.02 0.00 0.00 8 1 -0.07 -0.04 0.15 -0.18 -0.10 -0.11 -0.32 -0.12 -0.03 9 1 0.20 -0.08 -0.23 0.30 0.25 0.08 0.67 0.25 -0.06 10 6 -0.01 0.03 0.21 -0.05 0.07 0.04 -0.01 -0.06 0.08 11 1 -0.15 -0.17 0.21 0.33 -0.54 -0.13 0.17 0.07 0.07 12 6 0.01 0.00 -0.10 0.02 -0.02 0.01 0.00 0.02 -0.05 13 1 -0.09 -0.03 0.19 -0.08 -0.07 -0.02 0.00 0.03 0.13 14 1 -0.31 -0.23 -0.06 -0.02 0.09 0.04 -0.08 -0.10 -0.04 15 1 0.18 0.09 0.20 0.00 0.06 -0.01 0.10 -0.02 0.11 16 8 0.04 0.01 -0.06 0.00 -0.01 0.01 0.01 0.00 0.00 17 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.05 0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 19 8 0.03 -0.04 0.01 0.08 -0.09 0.20 -0.02 0.03 -0.09 20 8 -0.02 0.03 -0.04 -0.08 0.09 -0.23 0.02 -0.02 0.07 31 32 33 A A A Frequencies -- 1317.1379 1372.3060 1382.6648 Red. masses -- 1.1901 1.3372 1.2553 Frc consts -- 1.2164 1.4837 1.4140 IR Inten -- 2.0953 4.9751 13.3430 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.01 0.00 -0.20 0.07 -0.03 0.12 -0.11 2 6 -0.01 0.00 -0.02 0.01 0.01 -0.03 0.01 -0.01 0.03 3 1 0.01 0.06 0.00 -0.04 -0.09 -0.04 -0.05 0.06 0.04 4 1 0.00 -0.05 0.02 0.03 -0.15 0.12 -0.03 0.13 -0.07 5 6 0.00 0.01 -0.01 -0.06 0.12 0.00 -0.02 -0.09 -0.02 6 1 0.50 -0.13 -0.09 0.57 -0.45 -0.19 0.33 0.43 0.06 7 6 -0.07 -0.04 0.00 0.01 -0.02 -0.02 -0.04 0.01 -0.03 8 1 0.55 0.22 -0.05 -0.27 -0.13 -0.01 0.25 0.12 0.05 9 1 0.14 0.07 -0.01 0.12 0.10 0.00 0.00 -0.04 -0.06 10 6 -0.05 0.00 0.03 0.04 0.04 0.02 0.06 0.05 -0.01 11 1 0.39 0.33 -0.01 -0.16 -0.38 -0.01 -0.35 -0.26 0.02 12 6 0.01 0.00 -0.05 0.01 0.00 0.02 0.00 -0.01 0.03 13 1 0.00 0.01 0.10 -0.08 -0.05 -0.07 -0.04 -0.04 -0.13 14 1 -0.11 -0.04 -0.03 0.00 -0.03 0.02 0.01 -0.05 0.02 15 1 0.10 0.09 0.10 -0.06 -0.08 -0.07 -0.08 -0.04 -0.10 16 8 -0.01 0.00 0.03 -0.02 -0.01 0.03 -0.02 0.02 -0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.01 18 1 0.02 -0.08 0.01 0.02 -0.09 0.01 0.11 -0.54 0.05 19 8 0.01 -0.01 0.02 -0.01 0.01 -0.04 0.00 0.00 -0.01 20 8 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1397.8375 1404.5541 1419.2407 Red. masses -- 1.3101 1.3041 1.3054 Frc consts -- 1.5082 1.5158 1.5492 IR Inten -- 21.3487 25.9657 17.0822 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.16 0.02 -0.02 -0.10 0.06 0.02 0.04 0.00 2 6 0.00 0.03 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 3 1 -0.01 -0.13 -0.04 0.04 -0.10 -0.04 0.00 0.04 0.01 4 1 0.08 -0.12 0.03 0.05 -0.09 0.02 -0.03 0.03 0.00 5 6 -0.02 0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 6 1 0.09 -0.05 -0.03 -0.21 -0.06 0.01 0.00 -0.02 -0.01 7 6 0.02 0.03 0.00 0.07 0.01 0.01 -0.01 -0.01 0.00 8 1 -0.31 -0.11 -0.02 -0.07 -0.05 0.01 0.04 0.01 -0.02 9 1 0.05 -0.06 -0.05 -0.25 -0.04 0.07 0.02 0.01 0.00 10 6 0.02 -0.08 -0.03 -0.09 0.01 0.02 0.03 0.05 0.01 11 1 -0.28 0.60 0.15 0.52 -0.20 -0.14 -0.03 -0.25 -0.02 12 6 -0.03 0.00 -0.02 0.02 0.00 -0.01 -0.08 -0.12 -0.04 13 1 0.14 0.09 0.07 -0.05 -0.02 0.08 0.48 0.20 0.25 14 1 0.12 0.06 -0.04 -0.09 0.05 0.03 0.23 0.52 0.01 15 1 0.08 0.05 0.14 0.01 0.01 -0.02 0.09 0.42 0.24 16 8 -0.03 0.01 -0.01 -0.04 0.01 -0.03 0.00 0.00 0.00 17 8 0.02 0.02 0.01 0.02 0.03 0.02 0.00 0.00 0.00 18 1 0.09 -0.47 0.05 0.13 -0.66 0.07 0.00 -0.01 0.00 19 8 0.02 -0.02 0.07 -0.01 0.01 -0.05 -0.01 0.01 -0.02 20 8 -0.01 0.01 -0.05 0.01 -0.01 0.03 0.00 0.00 0.02 37 38 39 A A A Frequencies -- 1421.9700 1428.8670 1474.6541 Red. masses -- 1.4229 1.3815 1.0796 Frc consts -- 1.6951 1.6618 1.3832 IR Inten -- 34.1496 6.2894 4.3234 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.20 -0.18 -0.13 -0.47 0.15 -0.02 -0.12 0.07 2 6 0.04 -0.04 0.01 -0.01 0.14 0.00 -0.02 0.01 0.01 3 1 -0.21 0.17 0.08 0.05 -0.49 -0.15 0.20 0.04 0.00 4 1 -0.12 0.19 0.03 0.22 -0.33 0.12 0.06 0.03 -0.17 5 6 -0.09 -0.04 0.00 -0.04 -0.10 0.00 0.00 0.00 0.00 6 1 0.53 0.21 0.00 0.19 0.30 0.08 -0.03 0.00 0.00 7 6 0.12 0.05 -0.03 0.01 0.02 -0.01 0.00 -0.04 -0.07 8 1 -0.27 -0.13 0.15 0.11 0.06 0.01 0.06 -0.08 0.64 9 1 -0.44 -0.10 0.05 -0.13 -0.10 -0.02 -0.16 0.59 0.22 10 6 -0.06 -0.04 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 11 1 0.20 0.10 -0.04 0.02 -0.07 -0.02 -0.03 0.04 0.01 12 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 13 1 0.04 0.03 0.08 0.04 0.01 0.01 0.01 0.00 -0.11 14 1 0.00 0.08 0.01 -0.01 0.04 0.01 0.12 -0.08 -0.04 15 1 0.03 0.03 0.03 -0.01 0.05 -0.01 0.05 0.06 0.09 16 8 0.01 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.04 0.21 -0.02 -0.06 0.28 -0.03 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.2418 1498.4746 1506.0820 Red. masses -- 1.0468 1.0497 1.0510 Frc consts -- 1.3770 1.3887 1.4046 IR Inten -- 7.0365 4.0563 7.3091 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.04 0.06 0.36 0.12 0.58 0.06 0.21 -0.05 2 6 -0.01 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.01 -0.02 3 1 0.11 0.02 0.00 0.42 -0.24 -0.11 -0.33 -0.20 -0.03 4 1 0.00 0.04 -0.07 -0.33 0.34 0.15 -0.11 -0.11 0.37 5 6 0.00 -0.01 0.00 -0.03 -0.01 -0.02 0.02 0.00 -0.01 6 1 0.02 0.02 0.00 0.08 0.07 -0.02 -0.05 0.02 0.00 7 6 -0.01 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 8 1 0.04 0.01 0.07 -0.04 -0.01 -0.05 0.07 0.02 0.04 9 1 -0.03 0.06 0.03 0.01 -0.05 -0.02 -0.02 0.04 0.02 10 6 0.02 0.01 -0.03 0.00 -0.01 0.00 -0.01 0.02 0.00 11 1 -0.10 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.06 -0.02 12 6 0.02 0.01 -0.04 0.00 0.00 0.00 -0.03 0.02 -0.01 13 1 -0.31 -0.10 0.60 0.01 0.01 -0.05 -0.24 -0.10 -0.10 14 1 -0.04 0.45 0.07 0.03 -0.04 -0.02 0.50 -0.08 -0.14 15 1 0.06 -0.52 0.03 0.01 0.02 0.02 0.25 -0.18 0.42 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.02 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1510.0481 3010.6067 3064.1069 Red. masses -- 1.0642 1.0839 1.0355 Frc consts -- 1.4298 5.7884 5.7280 IR Inten -- 6.7532 33.2708 10.2298 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.26 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 2 6 0.02 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.36 -0.27 -0.05 0.00 0.01 -0.06 0.00 0.00 0.00 4 1 -0.16 -0.10 0.46 -0.03 -0.01 -0.01 0.00 0.00 0.00 5 6 0.03 0.00 -0.02 -0.01 0.02 -0.08 0.00 0.00 0.00 6 1 -0.08 0.01 -0.01 0.09 -0.22 0.96 0.00 0.00 -0.01 7 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.03 -0.02 0.22 0.00 0.01 0.00 0.03 -0.08 -0.01 9 1 0.01 0.22 0.07 -0.01 0.03 -0.07 -0.02 0.04 -0.09 10 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.05 0.06 0.03 -0.01 0.00 -0.02 0.01 -0.01 0.07 12 6 0.03 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 13 1 0.14 0.06 0.15 0.00 0.00 0.00 -0.26 0.51 -0.04 14 1 -0.38 0.11 0.12 0.00 0.00 0.00 0.11 -0.10 0.52 15 1 -0.18 0.07 -0.31 0.00 0.00 0.00 0.49 0.01 -0.31 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3066.2035 3074.3483 3084.2718 Red. masses -- 1.0368 1.0648 1.0815 Frc consts -- 5.7432 5.9294 6.0614 IR Inten -- 13.3671 3.0566 20.1080 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 -0.12 -0.20 0.02 -0.01 -0.01 0.01 0.00 0.00 2 6 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.05 -0.15 0.66 0.00 -0.01 0.02 0.00 0.00 0.00 4 1 -0.46 -0.29 -0.24 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 -0.01 0.04 7 6 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.02 -0.02 8 1 0.01 -0.02 0.00 -0.19 0.45 0.04 -0.12 0.30 0.03 9 1 -0.01 0.01 -0.03 0.17 -0.27 0.69 0.06 -0.10 0.25 10 6 0.00 0.00 0.00 0.01 -0.01 0.03 -0.02 0.01 -0.07 11 1 0.00 0.00 0.01 -0.08 0.07 -0.38 0.18 -0.15 0.86 12 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 13 1 0.00 0.00 0.00 -0.03 0.06 0.00 -0.02 0.02 0.00 14 1 0.00 0.00 0.00 0.03 -0.02 0.12 -0.02 0.02 -0.10 15 1 0.00 0.00 0.00 0.07 0.00 -0.05 0.04 0.00 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3128.5000 3141.4021 3145.2377 Red. masses -- 1.1022 1.1030 1.1026 Frc consts -- 6.3561 6.4132 6.4267 IR Inten -- 5.1289 19.9443 13.9670 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 -0.08 0.02 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.04 -0.02 -0.08 0.00 0.00 0.00 3 1 0.00 -0.01 0.05 0.05 -0.16 0.66 0.00 0.00 -0.02 4 1 0.04 0.03 0.02 0.56 0.36 0.27 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 0.01 -0.05 0.01 -0.02 0.07 0.00 0.00 -0.01 7 6 0.03 -0.08 0.04 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 -0.29 0.73 0.09 0.02 -0.04 0.00 -0.05 0.13 0.02 9 1 -0.12 0.19 -0.52 0.01 -0.01 0.04 -0.02 0.02 -0.07 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.02 -0.09 0.00 0.00 0.01 0.00 0.00 -0.02 12 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.07 -0.05 -0.02 13 1 0.06 -0.12 0.01 -0.01 0.03 0.00 -0.31 0.64 -0.06 14 1 0.02 -0.02 0.10 -0.01 0.00 -0.03 0.01 0.00 -0.04 15 1 0.06 0.00 -0.04 -0.01 0.00 0.01 -0.57 -0.02 0.36 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3151.3899 3165.2774 3835.9167 Red. masses -- 1.1032 1.1002 1.0685 Frc consts -- 6.4550 6.4945 9.2629 IR Inten -- 13.1216 6.4938 41.7215 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.75 -0.26 -0.41 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 3 1 0.00 0.00 0.01 -0.04 0.06 -0.24 0.00 0.00 0.00 4 1 0.01 0.01 0.01 0.26 0.18 0.15 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.02 0.13 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.16 -0.31 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.18 -0.14 0.78 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.37 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.17 0.62 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 690.582691890.366532385.44153 X 0.99886 0.04715 0.00757 Y -0.04719 0.99887 0.00552 Z -0.00730 -0.00587 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12542 0.04582 0.03631 Rotational constants (GHZ): 2.61336 0.95470 0.75656 Zero-point vibrational energy 435858.9 (Joules/Mol) 104.17277 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.08 114.92 182.93 225.75 272.14 (Kelvin) 310.88 325.66 333.59 370.54 428.05 500.33 544.33 668.18 724.04 761.98 892.71 1162.17 1246.07 1285.95 1326.13 1378.42 1463.17 1476.59 1540.76 1624.59 1648.24 1708.77 1714.74 1772.26 1837.70 1895.07 1974.44 1989.34 2011.17 2020.84 2041.97 2045.90 2055.82 2121.70 2149.88 2155.97 2166.91 2172.62 4331.59 4408.56 4411.58 4423.30 4437.57 4501.21 4519.77 4525.29 4534.14 4554.12 5519.02 Zero-point correction= 0.166010 (Hartree/Particle) Thermal correction to Energy= 0.176963 Thermal correction to Enthalpy= 0.177907 Thermal correction to Gibbs Free Energy= 0.128268 Sum of electronic and zero-point Energies= -497.698760 Sum of electronic and thermal Energies= -497.687806 Sum of electronic and thermal Enthalpies= -497.686862 Sum of electronic and thermal Free Energies= -497.736501 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.046 38.390 104.475 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.522 Vibrational 109.269 32.428 32.961 Vibration 1 0.593 1.985 6.299 Vibration 2 0.600 1.963 3.894 Vibration 3 0.611 1.926 2.989 Vibration 4 0.621 1.895 2.587 Vibration 5 0.633 1.855 2.236 Vibration 6 0.645 1.817 1.992 Vibration 7 0.650 1.801 1.908 Vibration 8 0.653 1.792 1.865 Vibration 9 0.667 1.750 1.678 Vibration 10 0.691 1.678 1.431 Vibration 11 0.725 1.580 1.176 Vibration 12 0.749 1.516 1.046 Vibration 13 0.822 1.329 0.753 Vibration 14 0.859 1.243 0.650 Vibration 15 0.885 1.184 0.588 Vibration 16 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.100214D-58 -58.999071 -135.850382 Total V=0 0.229093D+18 17.360011 39.972903 Vib (Bot) 0.128562D-72 -72.890886 -167.837467 Vib (Bot) 1 0.874489D+01 0.941754 2.168469 Vib (Bot) 2 0.257849D+01 0.411365 0.947203 Vib (Bot) 3 0.160461D+01 0.205368 0.472878 Vib (Bot) 4 0.128967D+01 0.110480 0.254389 Vib (Bot) 5 0.105847D+01 0.024677 0.056822 Vib (Bot) 6 0.916957D+00 -0.037651 -0.086695 Vib (Bot) 7 0.871555D+00 -0.059705 -0.137476 Vib (Bot) 8 0.848785D+00 -0.071202 -0.163949 Vib (Bot) 9 0.755091D+00 -0.122001 -0.280917 Vib (Bot) 10 0.640116D+00 -0.193741 -0.446105 Vib (Bot) 11 0.531335D+00 -0.274631 -0.632362 Vib (Bot) 12 0.478468D+00 -0.320147 -0.737166 Vib (Bot) 13 0.364905D+00 -0.437821 -1.008119 Vib (Bot) 14 0.325657D+00 -0.487240 -1.121911 Vib (Bot) 15 0.302090D+00 -0.519864 -1.197031 Vib (Bot) 16 0.235579D+00 -0.627863 -1.445709 Vib (V=0) 0.293898D+04 3.468197 7.985818 Vib (V=0) 1 0.925917D+01 0.966572 2.225614 Vib (V=0) 2 0.312652D+01 0.495061 1.139920 Vib (V=0) 3 0.218070D+01 0.338596 0.779647 Vib (V=0) 4 0.188320D+01 0.274898 0.632975 Vib (V=0) 5 0.167062D+01 0.222878 0.513195 Vib (V=0) 6 0.154442D+01 0.188765 0.434647 Vib (V=0) 7 0.150479D+01 0.177477 0.408655 Vib (V=0) 8 0.148511D+01 0.171758 0.395487 Vib (V=0) 9 0.140563D+01 0.147871 0.340485 Vib (V=0) 10 0.131225D+01 0.118016 0.271743 Vib (V=0) 11 0.122960D+01 0.089764 0.206690 Vib (V=0) 12 0.119205D+01 0.076294 0.175673 Vib (V=0) 13 0.111900D+01 0.048828 0.112431 Vib (V=0) 14 0.109670D+01 0.040088 0.092307 Vib (V=0) 15 0.108417D+01 0.035099 0.080818 Vib (V=0) 16 0.105272D+01 0.022312 0.051376 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.631701D+06 5.800512 13.356172 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001592 0.000000686 0.000000004 2 6 -0.000001483 0.000000178 0.000004230 3 1 0.000001195 0.000000851 -0.000003508 4 1 -0.000000114 0.000002864 0.000001436 5 6 0.000023002 -0.000001596 -0.000008853 6 1 -0.000001203 -0.000001621 0.000004697 7 6 -0.000007912 0.000005232 0.000002983 8 1 0.000000667 -0.000002112 -0.000003104 9 1 -0.000000721 0.000002223 -0.000005608 10 6 0.000010388 -0.000018240 0.000002904 11 1 -0.000002001 0.000004757 0.000002356 12 6 0.000000971 0.000001585 0.000000105 13 1 0.000000508 -0.000002604 -0.000001325 14 1 -0.000001278 -0.000000079 -0.000003555 15 1 -0.000001500 -0.000000273 0.000000494 16 8 -0.000019828 0.000004687 0.000003860 17 8 -0.000002512 -0.000002062 -0.000004607 18 1 0.000007921 -0.000002447 0.000005314 19 8 -0.000011596 0.000014879 -0.000008659 20 8 0.000007087 -0.000006909 0.000010836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023002 RMS 0.000006519 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015150 RMS 0.000003407 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 --- 0.00071 0.00193 0.00237 0.00390 0.00585 Eigenvalues --- 0.00768 0.01309 0.03431 0.03716 0.03831 Eigenvalues --- 0.04180 0.04419 0.04446 0.04538 0.04668 Eigenvalues --- 0.05516 0.05673 0.06655 0.07136 0.07548 Eigenvalues --- 0.11076 0.12480 0.12511 0.13345 0.13733 Eigenvalues --- 0.14251 0.14777 0.17420 0.18129 0.18573 Eigenvalues --- 0.18952 0.20172 0.22998 0.25124 0.27027 Eigenvalues --- 0.28667 0.30278 0.31402 0.32125 0.33069 Eigenvalues --- 0.33226 0.33945 0.34240 0.34378 0.34426 Eigenvalues --- 0.34509 0.34787 0.34999 0.35159 0.35766 Eigenvalues --- 0.37318 0.44190 0.52758 0.53262 Angle between quadratic step and forces= 77.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030061 RMS(Int)= 0.00000004 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 2.05467 0.00000 0.00000 0.00000 0.00000 2.05468 R2 2.05946 0.00000 0.00000 0.00001 0.00001 2.05947 R3 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R4 2.86579 0.00000 0.00000 0.00001 0.00001 2.86580 R5 2.07241 0.00000 0.00000 0.00002 0.00002 2.07243 R6 2.88550 0.00001 0.00000 0.00003 0.00003 2.88553 R7 2.69535 -0.00002 0.00000 -0.00007 -0.00007 2.69527 R8 2.05945 0.00000 0.00000 0.00001 0.00001 2.05945 R9 2.06239 0.00001 0.00000 0.00002 0.00002 2.06240 R10 2.86737 0.00000 0.00000 -0.00001 -0.00001 2.86736 R11 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 R12 2.86183 0.00000 0.00000 0.00000 0.00000 2.86183 R13 2.77196 0.00001 0.00000 0.00009 0.00009 2.77205 R14 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R15 2.05728 0.00000 0.00000 0.00001 0.00001 2.05729 R16 2.05769 0.00000 0.00000 0.00001 0.00001 2.05769 R17 2.69370 0.00001 0.00000 0.00002 0.00002 2.69371 R18 1.81809 0.00001 0.00000 0.00002 0.00002 1.81811 R19 2.45620 -0.00001 0.00000 -0.00004 -0.00004 2.45616 A1 1.88860 0.00000 0.00000 0.00000 0.00000 1.88859 A2 1.89913 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A4 1.89979 0.00000 0.00000 -0.00001 -0.00001 1.89977 A5 1.92704 0.00000 0.00000 -0.00004 -0.00004 1.92701 A6 1.92558 0.00000 0.00000 0.00005 0.00005 1.92562 A7 1.91816 0.00000 0.00000 0.00001 0.00001 1.91817 A8 2.00049 0.00000 0.00000 -0.00004 -0.00004 2.00045 A9 1.82079 0.00000 0.00000 0.00001 0.00001 1.82081 A10 1.91125 0.00000 0.00000 -0.00002 -0.00002 1.91123 A11 1.88489 0.00000 0.00000 0.00004 0.00004 1.88492 A12 1.92359 0.00000 0.00000 0.00001 0.00001 1.92360 A13 1.87817 0.00000 0.00000 0.00000 0.00000 1.87817 A14 1.92198 0.00000 0.00000 0.00001 0.00001 1.92199 A15 2.01443 0.00000 0.00000 0.00001 0.00001 2.01443 A16 1.87419 0.00000 0.00000 -0.00003 -0.00003 1.87417 A17 1.86265 0.00000 0.00000 0.00003 0.00003 1.86268 A18 1.90646 0.00000 0.00000 -0.00002 -0.00002 1.90644 A19 1.92836 0.00000 0.00000 0.00007 0.00007 1.92843 A20 1.97731 0.00000 0.00000 0.00001 0.00001 1.97732 A21 1.94582 0.00000 0.00000 -0.00004 -0.00004 1.94577 A22 1.92792 0.00000 0.00000 0.00004 0.00004 1.92797 A23 1.76483 0.00000 0.00000 -0.00004 -0.00004 1.76480 A24 1.90825 0.00000 0.00000 -0.00005 -0.00005 1.90820 A25 1.91135 0.00000 0.00000 0.00002 0.00002 1.91137 A26 1.92642 0.00000 0.00000 -0.00001 -0.00001 1.92642 A27 1.93265 0.00000 0.00000 0.00000 0.00000 1.93265 A28 1.89712 0.00000 0.00000 -0.00001 -0.00001 1.89711 A29 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A30 1.90032 0.00000 0.00000 0.00000 0.00000 1.90032 A31 1.89401 0.00001 0.00000 0.00001 0.00001 1.89402 A32 1.76409 0.00001 0.00000 0.00002 0.00002 1.76411 A33 1.96480 -0.00001 0.00000 -0.00002 -0.00002 1.96478 D1 -1.05938 0.00000 0.00000 -0.00043 -0.00043 -1.05980 D2 1.10165 0.00000 0.00000 -0.00048 -0.00048 1.10117 D3 -3.07640 0.00000 0.00000 -0.00048 -0.00048 -3.07687 D4 3.13866 0.00000 0.00000 -0.00040 -0.00040 3.13826 D5 -0.98350 0.00000 0.00000 -0.00046 -0.00046 -0.98395 D6 1.12164 0.00000 0.00000 -0.00045 -0.00045 1.12119 D7 1.03793 0.00000 0.00000 -0.00039 -0.00039 1.03753 D8 -3.08423 0.00000 0.00000 -0.00045 -0.00045 -3.08468 D9 -0.97909 0.00000 0.00000 -0.00045 -0.00045 -0.97954 D10 2.81458 0.00000 0.00000 -0.00006 -0.00006 2.81452 D11 0.77688 0.00000 0.00000 -0.00003 -0.00003 0.77685 D12 -1.39135 0.00000 0.00000 -0.00002 -0.00002 -1.39136 D13 -1.30390 0.00000 0.00000 -0.00010 -0.00010 -1.30400 D14 2.94158 0.00000 0.00000 -0.00007 -0.00007 2.94151 D15 0.77336 0.00000 0.00000 -0.00006 -0.00006 0.77330 D16 0.76722 0.00000 0.00000 -0.00006 -0.00006 0.76716 D17 -1.27049 0.00000 0.00000 -0.00003 -0.00003 -1.27052 D18 2.84448 0.00000 0.00000 -0.00002 -0.00002 2.84446 D19 2.97781 0.00000 0.00000 0.00001 0.00001 2.97782 D20 0.93760 0.00000 0.00000 -0.00002 -0.00002 0.93758 D21 -1.14959 0.00000 0.00000 -0.00002 -0.00002 -1.14961 D22 -0.77627 0.00000 0.00000 0.00050 0.00050 -0.77577 D23 -2.95010 0.00000 0.00000 0.00038 0.00038 -2.94972 D24 1.17170 0.00000 0.00000 0.00047 0.00047 1.17217 D25 1.30954 0.00000 0.00000 0.00052 0.00052 1.31007 D26 -0.86429 0.00000 0.00000 0.00040 0.00040 -0.86388 D27 -3.02567 0.00000 0.00000 0.00049 0.00049 -3.02518 D28 -2.95257 0.00000 0.00000 0.00050 0.00050 -2.95208 D29 1.15678 0.00000 0.00000 0.00038 0.00038 1.15716 D30 -1.00460 0.00000 0.00000 0.00047 0.00047 -1.00414 D31 1.10123 0.00000 0.00000 0.00007 0.00007 1.10130 D32 -0.98673 0.00000 0.00000 0.00008 0.00008 -0.98665 D33 -3.09235 0.00000 0.00000 0.00009 0.00009 -3.09226 D34 -1.07284 0.00000 0.00000 -0.00006 -0.00006 -1.07290 D35 3.12239 0.00000 0.00000 -0.00006 -0.00006 3.12233 D36 1.01677 0.00000 0.00000 -0.00005 -0.00005 1.01672 D37 -3.00017 0.00000 0.00000 -0.00001 -0.00001 -3.00019 D38 1.19506 0.00000 0.00000 -0.00001 -0.00001 1.19505 D39 -0.91056 0.00000 0.00000 0.00000 0.00000 -0.91056 D40 1.10016 0.00000 0.00000 -0.00022 -0.00022 1.09993 D41 -3.13346 0.00000 0.00000 -0.00018 -0.00018 -3.13364 D42 -1.09980 0.00000 0.00000 -0.00017 -0.00017 -1.09997 D43 -1.91333 0.00000 0.00000 -0.00011 -0.00011 -1.91344 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-6.993752D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5165 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0967 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5269 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4263 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0898 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5173 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0914 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5144 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4669 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4254 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2085 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8123 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1785 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8497 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4115 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3273 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9025 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.6199 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.3238 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.5068 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.996 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2135 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.6112 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.1214 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.4181 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.3834 -DE/DX = 0.0 ! ! A17 A(8,7,10) 106.7221 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.2323 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.487 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2918 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.4872 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4618 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.1175 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.3345 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.5125 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.3759 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7328 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.697 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5944 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8803 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5186 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.0747 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5747 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.6977 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 63.1199 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -176.2645 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.8322 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.3502 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 64.2654 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.4688 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.7135 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -56.0979 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 161.2637 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 44.5117 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -79.7183 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -74.7079 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 168.5401 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 44.3101 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 43.9585 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -72.7935 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 162.9765 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 170.6158 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 53.7205 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.8664 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -44.4768 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -169.0281 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 67.1337 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 75.0314 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -49.52 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -173.3581 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -169.1701 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 66.2786 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -57.5596 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 63.0956 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -56.5355 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -177.1783 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -61.4694 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 178.8995 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 58.2567 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -171.8972 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 68.4717 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -52.1711 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 63.0344 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -179.5341 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -63.0139 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 08:08:26 2017.