Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8148182/Gau-30026.inp" -scrdir="/scratch/8148182/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 30031. 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 22-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-1ts02.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 6 0.76853 -1.47817 1.46896 1 0.16003 -1.3744 2.37479 1 1.08771 -2.5218 1.38464 1 1.66287 -0.85821 1.57288 6 -0.05746 -1.0954 0.24289 1 -0.95949 -1.71195 0.18601 6 -0.50163 0.40513 0.2407 1 -0.73724 0.69111 1.27724 6 0.52762 1.34587 -0.35779 1 0.18924 1.79479 -1.29533 1 1.43429 0.39451 -0.86828 6 1.28741 2.26517 0.56686 1 1.74573 1.72098 1.40084 1 2.07964 2.79977 0.03203 1 0.61478 3.02253 1.00136 8 0.59872 -1.38596 -0.99505 8 1.8303 -0.67527 -1.03056 1 -3.43252 0.52057 0.12477 8 -1.6755 0.59398 -0.56106 8 -2.7525 -0.17443 0.06659 Add virtual bond connecting atoms O17 and H11 Dist= 2.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5271 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5649 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4309 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5174 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.434 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0932 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5091 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1522 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0962 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1022 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4224 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9741 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4643 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4082 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.779 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8449 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0284 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.5635 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 112.1286 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.2692 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.2656 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 113.3078 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.8347 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 102.6304 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.8843 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.9711 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.734 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.0634 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.8251 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.4844 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 104.6601 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.5132 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 118.5222 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 115.542 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.9766 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.2435 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.6638 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.1435 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.2389 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.3697 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.4936 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 99.3692 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.0561 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.4768 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -57.1238 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 63.8182 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -171.5118 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.8588 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -177.1991 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -52.5291 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.2025 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -57.2605 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 67.4095 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -37.0968 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 86.3318 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -155.9192 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 85.2106 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -151.3608 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -33.6118 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -164.1293 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -40.7007 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 77.0482 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -59.0014 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -177.8901 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 68.0071 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 112.8748 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -107.9714 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -125.2655 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 13.8883 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -8.5137 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 130.6401 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 63.3311 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -55.1822 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -173.5365 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 51.8849 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 173.0268 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -67.7024 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -170.1537 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -49.0118 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 70.2591 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) -56.2657 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 128.2465 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768534 -1.478168 1.468961 2 1 0 0.160025 -1.374397 2.374786 3 1 0 1.087709 -2.521800 1.384642 4 1 0 1.662866 -0.858210 1.572878 5 6 0 -0.057458 -1.095398 0.242890 6 1 0 -0.959486 -1.711953 0.186009 7 6 0 -0.501632 0.405131 0.240696 8 1 0 -0.737239 0.691105 1.277243 9 6 0 0.527623 1.345869 -0.357793 10 1 0 0.189240 1.794792 -1.295329 11 1 0 1.434289 0.394510 -0.868275 12 6 0 1.287406 2.265167 0.566860 13 1 0 1.745731 1.720975 1.400835 14 1 0 2.079640 2.799773 0.032026 15 1 0 0.614779 3.022530 1.001358 16 8 0 0.598717 -1.385963 -0.995054 17 8 0 1.830300 -0.675272 -1.030562 18 1 0 -3.432522 0.520567 0.124768 19 8 0 -1.675503 0.593978 -0.561056 20 8 0 -2.752497 -0.174430 0.066594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096162 0.000000 3 H 1.094600 1.776940 0.000000 4 H 1.093150 1.779898 1.770246 0.000000 5 C 1.527097 2.161046 2.156300 2.187382 0.000000 6 H 2.164873 2.481531 2.506707 3.086910 1.094089 7 C 2.582397 2.856370 3.521582 2.838273 1.564891 8 H 2.647613 2.505191 3.696583 2.871982 2.173380 9 C 3.371981 3.873237 4.278860 3.142329 2.581264 10 H 4.323095 4.849160 5.159695 4.175716 3.283318 11 H 3.068033 3.907714 3.701434 2.753322 2.383238 12 C 3.885302 4.217346 4.860422 3.302806 3.634145 13 H 3.345754 3.611699 4.293529 2.586245 3.538967 14 H 4.699421 5.157242 5.579663 3.991086 4.447922 15 H 4.527535 4.628831 5.577649 4.060205 4.240814 16 O 2.471580 3.398295 2.681826 2.829348 1.430908 17 O 2.831891 3.856811 3.129587 2.615225 2.315560 18 H 4.842589 4.643260 5.592474 5.473667 3.743842 19 O 3.793162 3.982817 4.596646 4.219862 2.473538 20 O 4.007995 3.905183 4.689838 4.715069 2.853506 6 7 8 9 10 6 H 0.000000 7 C 2.166718 0.000000 8 H 2.648561 1.100782 0.000000 9 C 3.443471 1.517413 2.168394 0.000000 10 H 3.976329 2.183537 2.948663 1.093165 0.000000 11 H 3.358401 2.231080 3.067043 1.409865 1.921799 12 C 4.583782 2.601302 2.661109 1.509093 2.212458 13 H 4.536408 2.850966 2.690919 2.171926 3.114067 14 H 5.442028 3.527154 3.732540 2.162071 2.519022 15 H 5.055535 2.945464 2.709171 2.160111 2.638787 16 O 1.982215 2.438414 3.355939 2.806076 3.221031 17 O 3.215223 2.867276 3.712843 2.496917 2.977313 18 H 3.332237 2.935452 2.936296 4.073909 4.093591 19 O 2.527470 1.434030 2.066184 2.336754 2.336317 20 O 2.364979 2.330793 2.505212 3.640137 3.792952 11 12 13 14 15 11 H 0.000000 12 C 2.362318 0.000000 13 H 2.646765 1.096230 0.000000 14 H 2.648077 1.095210 1.774525 0.000000 15 H 3.327704 1.102186 1.769938 1.770605 0.000000 16 O 1.970872 4.030461 4.087663 4.557237 4.839497 17 O 1.152213 3.390084 3.414798 3.642417 4.390892 18 H 4.968689 5.051415 5.466592 5.965510 4.838272 19 O 3.131290 3.583838 4.101705 4.395268 3.685701 20 O 4.327453 4.745810 5.060318 5.674207 4.736337 16 17 18 19 20 16 O 0.000000 17 O 1.422371 0.000000 18 H 4.597798 5.519249 0.000000 19 O 3.046407 3.757936 1.887554 0.000000 20 O 3.718272 4.738842 0.974084 1.464347 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 6 0 0.768535 -1.478167 1.468961 2 1 0 0.160026 -1.374397 2.374786 3 1 0 1.087711 -2.521799 1.384642 4 1 0 1.662867 -0.858209 1.572878 5 6 0 -0.057457 -1.095398 0.242890 6 1 0 -0.959485 -1.711954 0.186009 7 6 0 -0.501632 0.405131 0.240696 8 1 0 -0.737240 0.691104 1.277243 9 6 0 0.527622 1.345869 -0.357793 10 1 0 0.189238 1.794792 -1.295329 11 1 0 1.434289 0.394511 -0.868275 12 6 0 1.287404 2.265168 0.566860 13 1 0 1.745729 1.720976 1.400835 14 1 0 2.079638 2.799775 0.032026 15 1 0 0.614776 3.022530 1.001358 16 8 0 0.598718 -1.385963 -0.995054 17 8 0 1.830300 -0.675270 -1.030562 18 1 0 -3.432523 0.520564 0.124768 19 8 0 -1.675504 0.593977 -0.561056 20 8 0 -2.752497 -0.174432 0.066594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7250048 1.3518349 1.0264350 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 509.3354811567 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 = 509.3235209744 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-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) = -497.814656487 A.U. after 18 cycles NFock= 18 Conv=0.86D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.81538509D+02 **** Warning!!: The largest beta MO coefficient is 0.81624636D+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 nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.10D-01 6.47D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.09D-03 1.82D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.64D-04 3.03D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.15D-06 3.72D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 9.12D-08 6.75D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-09 3.75D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-11 2.88D-07. 52 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.84D-13 2.55D-08. 19 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.21D-14 1.01D-08. 12 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.73D-14 7.21D-09. 9 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-14 7.35D-09. 6 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 6.01D-09. 6 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-14 5.52D-09. 4 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.89D-15 3.07D-09. 4 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-14 4.64D-09. 4 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.43D-14 4.66D-09. 4 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 6.37D-15 5.14D-09. 4 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 2.98D-14 8.18D-09. 2 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 4.96D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 525 with 63 vectors. 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 -- -19.32726 -19.32278 -19.31405 -19.30425 -10.36414 Alpha occ. eigenvalues -- -10.35245 -10.32769 -10.30307 -10.28590 -1.23324 Alpha occ. eigenvalues -- -1.22383 -1.03640 -0.99075 -0.90714 -0.85365 Alpha occ. eigenvalues -- -0.79068 -0.72318 -0.69724 -0.62398 -0.61011 Alpha occ. eigenvalues -- -0.59418 -0.57425 -0.56128 -0.54538 -0.52370 Alpha occ. eigenvalues -- -0.51040 -0.48893 -0.48815 -0.48146 -0.47016 Alpha occ. eigenvalues -- -0.45322 -0.43883 -0.42541 -0.41006 -0.36122 Alpha occ. eigenvalues -- -0.35089 -0.30520 Alpha virt. eigenvalues -- 0.02395 0.03309 0.03643 0.04197 0.05114 Alpha virt. eigenvalues -- 0.05447 0.05711 0.06366 0.06575 0.07960 Alpha virt. eigenvalues -- 0.08210 0.08401 0.09925 0.10355 0.10786 Alpha virt. eigenvalues -- 0.11602 0.11743 0.11887 0.12721 0.12784 Alpha virt. eigenvalues -- 0.12955 0.14130 0.14403 0.14646 0.14908 Alpha virt. eigenvalues -- 0.15403 0.15645 0.16399 0.16697 0.17241 Alpha virt. eigenvalues -- 0.17761 0.18697 0.19171 0.19654 0.20220 Alpha virt. eigenvalues -- 0.20710 0.21446 0.21979 0.22448 0.22560 Alpha virt. eigenvalues -- 0.23367 0.23497 0.24716 0.25031 0.25940 Alpha virt. eigenvalues -- 0.26428 0.27101 0.27510 0.27705 0.28003 Alpha virt. eigenvalues -- 0.28957 0.29508 0.29701 0.30064 0.30950 Alpha virt. eigenvalues -- 0.31375 0.31682 0.31905 0.32701 0.33358 Alpha virt. eigenvalues -- 0.33830 0.33916 0.34413 0.34858 0.35361 Alpha virt. eigenvalues -- 0.35761 0.36723 0.36754 0.37479 0.37907 Alpha virt. eigenvalues -- 0.38167 0.38319 0.38985 0.39744 0.40221 Alpha virt. eigenvalues -- 0.40526 0.40781 0.41326 0.41487 0.42558 Alpha virt. eigenvalues -- 0.43152 0.43325 0.43822 0.44148 0.44644 Alpha virt. eigenvalues -- 0.45671 0.46377 0.46935 0.47182 0.47692 Alpha virt. eigenvalues -- 0.47905 0.48614 0.49068 0.49756 0.50120 Alpha virt. eigenvalues -- 0.50222 0.51476 0.52061 0.52489 0.53181 Alpha virt. eigenvalues -- 0.53462 0.54265 0.54910 0.55632 0.55753 Alpha virt. eigenvalues -- 0.56140 0.56700 0.57241 0.58300 0.58749 Alpha virt. eigenvalues -- 0.59201 0.60534 0.60703 0.60857 0.61515 Alpha virt. eigenvalues -- 0.62068 0.62596 0.63796 0.64782 0.64868 Alpha virt. eigenvalues -- 0.66055 0.67407 0.68074 0.68491 0.68967 Alpha virt. eigenvalues -- 0.69241 0.70235 0.71357 0.72649 0.72767 Alpha virt. eigenvalues -- 0.74026 0.75727 0.75934 0.76101 0.76771 Alpha virt. eigenvalues -- 0.77595 0.78254 0.78729 0.79087 0.79835 Alpha virt. eigenvalues -- 0.80941 0.81012 0.81337 0.82617 0.83427 Alpha virt. eigenvalues -- 0.84097 0.84982 0.85453 0.85733 0.86732 Alpha virt. eigenvalues -- 0.86973 0.87886 0.88794 0.88954 0.89305 Alpha virt. eigenvalues -- 0.90191 0.90895 0.91175 0.92135 0.92803 Alpha virt. eigenvalues -- 0.93125 0.93683 0.93964 0.94998 0.95352 Alpha virt. eigenvalues -- 0.95662 0.96445 0.96946 0.97345 0.98035 Alpha virt. eigenvalues -- 0.98733 0.99584 1.00311 1.01546 1.01784 Alpha virt. eigenvalues -- 1.02235 1.03354 1.04157 1.04727 1.05173 Alpha virt. eigenvalues -- 1.05831 1.06098 1.06703 1.07404 1.08338 Alpha virt. eigenvalues -- 1.09552 1.10052 1.10964 1.11237 1.11748 Alpha virt. eigenvalues -- 1.12615 1.12690 1.13849 1.14851 1.15201 Alpha virt. eigenvalues -- 1.16038 1.16743 1.16905 1.17731 1.18352 Alpha virt. eigenvalues -- 1.19077 1.19900 1.20933 1.20969 1.22045 Alpha virt. eigenvalues -- 1.23431 1.24313 1.25337 1.25438 1.26197 Alpha virt. eigenvalues -- 1.26903 1.27702 1.28707 1.29483 1.29953 Alpha virt. eigenvalues -- 1.31333 1.31962 1.33223 1.33383 1.34472 Alpha virt. eigenvalues -- 1.35343 1.36399 1.37895 1.39041 1.39515 Alpha virt. eigenvalues -- 1.39952 1.41085 1.42163 1.43066 1.43949 Alpha virt. eigenvalues -- 1.44196 1.45562 1.45961 1.46486 1.47359 Alpha virt. eigenvalues -- 1.47706 1.47985 1.50602 1.50980 1.51296 Alpha virt. eigenvalues -- 1.51529 1.52950 1.53517 1.54133 1.54974 Alpha virt. eigenvalues -- 1.55793 1.56199 1.56694 1.57001 1.57095 Alpha virt. eigenvalues -- 1.58489 1.58729 1.59559 1.60401 1.60883 Alpha virt. eigenvalues -- 1.61840 1.62786 1.63537 1.64554 1.65053 Alpha virt. eigenvalues -- 1.65587 1.66147 1.66752 1.68231 1.69038 Alpha virt. eigenvalues -- 1.69322 1.70223 1.71162 1.71953 1.72690 Alpha virt. eigenvalues -- 1.73612 1.74000 1.75024 1.75928 1.76713 Alpha virt. eigenvalues -- 1.77488 1.78013 1.78279 1.79171 1.80427 Alpha virt. eigenvalues -- 1.81994 1.82474 1.83043 1.83838 1.85076 Alpha virt. eigenvalues -- 1.85171 1.86231 1.87645 1.88365 1.89129 Alpha virt. eigenvalues -- 1.89971 1.90964 1.91910 1.93279 1.94419 Alpha virt. eigenvalues -- 1.94755 1.96007 1.97540 1.97898 2.01230 Alpha virt. eigenvalues -- 2.02056 2.02341 2.03646 2.05301 2.06069 Alpha virt. eigenvalues -- 2.06864 2.07757 2.08857 2.10552 2.11455 Alpha virt. eigenvalues -- 2.12624 2.12851 2.13881 2.15770 2.16222 Alpha virt. eigenvalues -- 2.17229 2.18672 2.19963 2.20335 2.21306 Alpha virt. eigenvalues -- 2.23116 2.23489 2.24335 2.25444 2.26565 Alpha virt. eigenvalues -- 2.28009 2.29190 2.30502 2.31314 2.33388 Alpha virt. eigenvalues -- 2.33627 2.35113 2.35825 2.36398 2.38565 Alpha virt. eigenvalues -- 2.38917 2.40498 2.42286 2.43530 2.44068 Alpha virt. eigenvalues -- 2.45706 2.48394 2.49917 2.50193 2.52715 Alpha virt. eigenvalues -- 2.54538 2.57767 2.58692 2.60113 2.61206 Alpha virt. eigenvalues -- 2.61993 2.63746 2.66140 2.67358 2.68787 Alpha virt. eigenvalues -- 2.69443 2.72261 2.73309 2.76164 2.76774 Alpha virt. eigenvalues -- 2.77892 2.79963 2.80263 2.82371 2.85358 Alpha virt. eigenvalues -- 2.85818 2.87654 2.89371 2.91960 2.94525 Alpha virt. eigenvalues -- 2.95762 2.96335 2.98047 3.01114 3.01883 Alpha virt. eigenvalues -- 3.03427 3.05703 3.07633 3.09496 3.11359 Alpha virt. eigenvalues -- 3.12112 3.15119 3.17533 3.19435 3.21664 Alpha virt. eigenvalues -- 3.22106 3.23339 3.24636 3.27419 3.27840 Alpha virt. eigenvalues -- 3.28941 3.30892 3.33963 3.35465 3.36223 Alpha virt. eigenvalues -- 3.38144 3.39104 3.41279 3.42742 3.43128 Alpha virt. eigenvalues -- 3.44645 3.45035 3.46660 3.48197 3.48710 Alpha virt. eigenvalues -- 3.50483 3.51494 3.53113 3.54080 3.55245 Alpha virt. eigenvalues -- 3.56012 3.56130 3.57343 3.57979 3.59907 Alpha virt. eigenvalues -- 3.61682 3.63046 3.66100 3.67819 3.68441 Alpha virt. eigenvalues -- 3.70364 3.70475 3.71642 3.72502 3.73238 Alpha virt. eigenvalues -- 3.74112 3.75665 3.77094 3.77553 3.79377 Alpha virt. eigenvalues -- 3.80687 3.81917 3.83958 3.85152 3.86543 Alpha virt. eigenvalues -- 3.87415 3.88830 3.90219 3.91166 3.93698 Alpha virt. eigenvalues -- 3.94542 3.96149 3.97612 3.97939 3.99556 Alpha virt. eigenvalues -- 3.99830 4.01773 4.03260 4.04280 4.05545 Alpha virt. eigenvalues -- 4.06366 4.07682 4.08744 4.09636 4.10293 Alpha virt. eigenvalues -- 4.10884 4.14492 4.14997 4.15981 4.17477 Alpha virt. eigenvalues -- 4.19768 4.20448 4.22684 4.23112 4.24463 Alpha virt. eigenvalues -- 4.26880 4.27570 4.29184 4.30717 4.31636 Alpha virt. eigenvalues -- 4.35041 4.35341 4.36713 4.39382 4.40453 Alpha virt. eigenvalues -- 4.41456 4.42237 4.44220 4.45804 4.48631 Alpha virt. eigenvalues -- 4.50312 4.50969 4.52762 4.53275 4.54791 Alpha virt. eigenvalues -- 4.57023 4.57842 4.59488 4.60600 4.61030 Alpha virt. eigenvalues -- 4.63521 4.65406 4.67111 4.68212 4.69567 Alpha virt. eigenvalues -- 4.69788 4.71534 4.73641 4.74749 4.77142 Alpha virt. eigenvalues -- 4.80303 4.82018 4.84886 4.87040 4.88767 Alpha virt. eigenvalues -- 4.89541 4.91339 4.93637 4.94571 4.96230 Alpha virt. eigenvalues -- 4.97308 4.98704 5.00323 5.01886 5.02312 Alpha virt. eigenvalues -- 5.03804 5.04849 5.07508 5.07683 5.09263 Alpha virt. eigenvalues -- 5.11168 5.12849 5.14181 5.15220 5.16723 Alpha virt. eigenvalues -- 5.18257 5.19605 5.21007 5.22498 5.22980 Alpha virt. eigenvalues -- 5.26253 5.26851 5.29180 5.30600 5.32217 Alpha virt. eigenvalues -- 5.35549 5.36755 5.38320 5.43428 5.43686 Alpha virt. eigenvalues -- 5.47973 5.49724 5.51045 5.52299 5.54905 Alpha virt. eigenvalues -- 5.56315 5.60061 5.63418 5.64086 5.68519 Alpha virt. eigenvalues -- 5.71293 5.73276 5.77351 5.79088 5.82569 Alpha virt. eigenvalues -- 5.86694 5.91292 5.91552 5.92875 5.95500 Alpha virt. eigenvalues -- 5.98718 6.01696 6.07358 6.10726 6.14947 Alpha virt. eigenvalues -- 6.24681 6.25809 6.29586 6.31574 6.35693 Alpha virt. eigenvalues -- 6.39425 6.41141 6.44506 6.46144 6.48300 Alpha virt. eigenvalues -- 6.52723 6.54031 6.55640 6.56793 6.59698 Alpha virt. eigenvalues -- 6.61644 6.64260 6.67345 6.71059 6.72711 Alpha virt. eigenvalues -- 6.73594 6.75018 6.79926 6.80891 6.82316 Alpha virt. eigenvalues -- 6.87088 6.91164 6.91816 6.93947 6.97281 Alpha virt. eigenvalues -- 6.98779 7.00614 7.03564 7.05109 7.07861 Alpha virt. eigenvalues -- 7.08798 7.11934 7.14436 7.19083 7.21886 Alpha virt. eigenvalues -- 7.22995 7.29236 7.33703 7.41836 7.46405 Alpha virt. eigenvalues -- 7.52579 7.54059 7.58966 7.67454 7.81282 Alpha virt. eigenvalues -- 7.84407 7.92548 8.03829 8.13775 8.32038 Alpha virt. eigenvalues -- 8.41845 14.29078 14.67633 15.21554 15.31715 Alpha virt. eigenvalues -- 17.01021 17.42972 18.27157 18.44655 18.93507 Beta occ. eigenvalues -- -19.32712 -19.32264 -19.31261 -19.29492 -10.36434 Beta occ. eigenvalues -- -10.35197 -10.31944 -10.30330 -10.28590 -1.23174 Beta occ. eigenvalues -- -1.21368 -1.03468 -0.97474 -0.89488 -0.84904 Beta occ. eigenvalues -- -0.78801 -0.71470 -0.68463 -0.62081 -0.60300 Beta occ. eigenvalues -- -0.58736 -0.56687 -0.55405 -0.54073 -0.51286 Beta occ. eigenvalues -- -0.49863 -0.48634 -0.48288 -0.47564 -0.46385 Beta occ. eigenvalues -- -0.44812 -0.43463 -0.41499 -0.39598 -0.35833 Beta occ. eigenvalues -- -0.33469 Beta virt. eigenvalues -- -0.04440 0.02561 0.03394 0.03696 0.04349 Beta virt. eigenvalues -- 0.05222 0.05570 0.05783 0.06497 0.06638 Beta virt. eigenvalues -- 0.08116 0.08318 0.08512 0.10113 0.10415 Beta virt. eigenvalues -- 0.10893 0.11702 0.11843 0.12008 0.12848 Beta virt. eigenvalues -- 0.12891 0.13245 0.14235 0.14481 0.14761 Beta virt. eigenvalues -- 0.15004 0.15530 0.15768 0.16513 0.16800 Beta virt. eigenvalues -- 0.17309 0.17847 0.18756 0.19369 0.19822 Beta virt. eigenvalues -- 0.20351 0.20813 0.21528 0.22177 0.22571 Beta virt. eigenvalues -- 0.22747 0.23634 0.23792 0.24829 0.25165 Beta virt. eigenvalues -- 0.26290 0.26605 0.27190 0.27619 0.27871 Beta virt. eigenvalues -- 0.28250 0.29056 0.29617 0.29865 0.30167 Beta virt. eigenvalues -- 0.31071 0.31477 0.31953 0.32015 0.32809 Beta virt. eigenvalues -- 0.33501 0.33934 0.34043 0.34556 0.34955 Beta virt. eigenvalues -- 0.35547 0.35825 0.36816 0.36886 0.37687 Beta virt. eigenvalues -- 0.38017 0.38214 0.38445 0.39424 0.40132 Beta virt. eigenvalues -- 0.40339 0.40780 0.41238 0.41420 0.41786 Beta virt. eigenvalues -- 0.42738 0.43280 0.43435 0.43987 0.44244 Beta virt. eigenvalues -- 0.44787 0.45851 0.46473 0.47035 0.47338 Beta virt. eigenvalues -- 0.47808 0.47969 0.48705 0.49125 0.49808 Beta virt. eigenvalues -- 0.50212 0.50436 0.51852 0.52124 0.52633 Beta virt. eigenvalues -- 0.53321 0.53669 0.54469 0.54994 0.55710 Beta virt. eigenvalues -- 0.55888 0.56244 0.56846 0.57627 0.58491 Beta virt. eigenvalues -- 0.58808 0.59390 0.60672 0.60770 0.60951 Beta virt. eigenvalues -- 0.61689 0.62183 0.62712 0.63920 0.64841 Beta virt. eigenvalues -- 0.64971 0.66096 0.67614 0.68163 0.68568 Beta virt. eigenvalues -- 0.69079 0.69292 0.70359 0.71436 0.72721 Beta virt. eigenvalues -- 0.72970 0.74101 0.75839 0.76031 0.76181 Beta virt. eigenvalues -- 0.76834 0.77649 0.78368 0.78795 0.79167 Beta virt. eigenvalues -- 0.80064 0.81004 0.81196 0.81441 0.82677 Beta virt. eigenvalues -- 0.83529 0.84176 0.85100 0.85496 0.85806 Beta virt. eigenvalues -- 0.86800 0.87019 0.87975 0.88897 0.89036 Beta virt. eigenvalues -- 0.89472 0.90384 0.90999 0.91248 0.92194 Beta virt. eigenvalues -- 0.92921 0.93233 0.93785 0.94080 0.95173 Beta virt. eigenvalues -- 0.95417 0.95727 0.96537 0.97011 0.97505 Beta virt. eigenvalues -- 0.98110 0.98826 0.99715 1.00460 1.01699 Beta virt. eigenvalues -- 1.01952 1.02314 1.03450 1.04360 1.04857 Beta virt. eigenvalues -- 1.05269 1.05906 1.06229 1.06787 1.07585 Beta virt. eigenvalues -- 1.08474 1.09625 1.10090 1.11089 1.11284 Beta virt. eigenvalues -- 1.11776 1.12662 1.12872 1.13924 1.14958 Beta virt. eigenvalues -- 1.15252 1.16138 1.16818 1.17059 1.17779 Beta virt. eigenvalues -- 1.18467 1.19166 1.19962 1.20967 1.21021 Beta virt. eigenvalues -- 1.22127 1.23453 1.24392 1.25400 1.25500 Beta virt. eigenvalues -- 1.26259 1.27018 1.27859 1.28775 1.29536 Beta virt. eigenvalues -- 1.29983 1.31393 1.32149 1.33271 1.33490 Beta virt. eigenvalues -- 1.34537 1.35454 1.36458 1.37966 1.39218 Beta virt. eigenvalues -- 1.39581 1.39977 1.41185 1.42243 1.43152 Beta virt. eigenvalues -- 1.44030 1.44272 1.45613 1.46057 1.46540 Beta virt. eigenvalues -- 1.47435 1.47945 1.48209 1.50721 1.51123 Beta virt. eigenvalues -- 1.51430 1.51758 1.53028 1.53664 1.54228 Beta virt. eigenvalues -- 1.55257 1.55951 1.56450 1.56826 1.57082 Beta virt. eigenvalues -- 1.57302 1.58636 1.58826 1.59633 1.60488 Beta virt. eigenvalues -- 1.61011 1.61949 1.62939 1.63736 1.64644 Beta virt. eigenvalues -- 1.65217 1.65698 1.66252 1.66987 1.68355 Beta virt. eigenvalues -- 1.69106 1.69533 1.70341 1.71255 1.72219 Beta virt. eigenvalues -- 1.72863 1.73956 1.74171 1.75161 1.76047 Beta virt. eigenvalues -- 1.76900 1.77608 1.78122 1.78433 1.79352 Beta virt. eigenvalues -- 1.80649 1.82198 1.82676 1.83121 1.84032 Beta virt. eigenvalues -- 1.85294 1.85450 1.86303 1.87852 1.88530 Beta virt. eigenvalues -- 1.89546 1.90258 1.91075 1.92105 1.93399 Beta virt. eigenvalues -- 1.94561 1.95033 1.96145 1.97677 1.98042 Beta virt. eigenvalues -- 2.01391 2.02225 2.02513 2.03841 2.05467 Beta virt. eigenvalues -- 2.06291 2.07134 2.07916 2.09137 2.10696 Beta virt. eigenvalues -- 2.11526 2.12747 2.12997 2.14152 2.15995 Beta virt. eigenvalues -- 2.16608 2.17376 2.18805 2.20297 2.20537 Beta virt. eigenvalues -- 2.21731 2.23293 2.23672 2.24547 2.25853 Beta virt. eigenvalues -- 2.26794 2.28168 2.29344 2.30740 2.31457 Beta virt. eigenvalues -- 2.33585 2.34036 2.35430 2.36009 2.36733 Beta virt. eigenvalues -- 2.38745 2.39123 2.40642 2.42529 2.43708 Beta virt. eigenvalues -- 2.44345 2.46062 2.48545 2.50162 2.50570 Beta virt. eigenvalues -- 2.52889 2.55028 2.57902 2.58982 2.60443 Beta virt. eigenvalues -- 2.61347 2.62229 2.63954 2.66363 2.67690 Beta virt. eigenvalues -- 2.68954 2.69563 2.72470 2.73493 2.76407 Beta virt. eigenvalues -- 2.76974 2.78062 2.80167 2.80415 2.82517 Beta virt. eigenvalues -- 2.85636 2.86447 2.88034 2.89602 2.92115 Beta virt. eigenvalues -- 2.94981 2.96091 2.96759 2.98441 3.01522 Beta virt. eigenvalues -- 3.02133 3.03766 3.06026 3.07817 3.09641 Beta virt. eigenvalues -- 3.11517 3.12332 3.15395 3.17734 3.19642 Beta virt. eigenvalues -- 3.21892 3.22688 3.23619 3.24980 3.27759 Beta virt. eigenvalues -- 3.28093 3.29163 3.31123 3.34062 3.35788 Beta virt. eigenvalues -- 3.36563 3.38360 3.39525 3.41530 3.43049 Beta virt. eigenvalues -- 3.43315 3.44793 3.45241 3.46974 3.48792 Beta virt. eigenvalues -- 3.49165 3.50925 3.51688 3.53313 3.54478 Beta virt. eigenvalues -- 3.55646 3.56314 3.56453 3.57745 3.58471 Beta virt. eigenvalues -- 3.60155 3.61981 3.63267 3.66526 3.68238 Beta virt. eigenvalues -- 3.68758 3.70613 3.70755 3.71801 3.72940 Beta virt. eigenvalues -- 3.73388 3.74279 3.76276 3.77515 3.77944 Beta virt. eigenvalues -- 3.79761 3.80891 3.82156 3.84243 3.85529 Beta virt. eigenvalues -- 3.86754 3.87875 3.89498 3.90651 3.91390 Beta virt. eigenvalues -- 3.93961 3.95022 3.96438 3.98002 3.98210 Beta virt. eigenvalues -- 3.99880 4.00007 4.01987 4.03586 4.04788 Beta virt. eigenvalues -- 4.05807 4.06800 4.08124 4.08838 4.10215 Beta virt. eigenvalues -- 4.10616 4.11188 4.14653 4.15419 4.16138 Beta virt. eigenvalues -- 4.17787 4.20093 4.20784 4.23072 4.23502 Beta virt. eigenvalues -- 4.24713 4.27313 4.27801 4.29570 4.31011 Beta virt. eigenvalues -- 4.31979 4.35360 4.35678 4.36994 4.39599 Beta virt. eigenvalues -- 4.40827 4.41769 4.42411 4.44493 4.46101 Beta virt. eigenvalues -- 4.48820 4.50418 4.51229 4.52964 4.53496 Beta virt. eigenvalues -- 4.54946 4.57307 4.58362 4.59697 4.60818 Beta virt. eigenvalues -- 4.61219 4.63868 4.65643 4.67379 4.68422 Beta virt. eigenvalues -- 4.69713 4.70055 4.71978 4.73996 4.74957 Beta virt. eigenvalues -- 4.77407 4.80522 4.82245 4.85095 4.87189 Beta virt. eigenvalues -- 4.88911 4.89772 4.91623 4.93966 4.94996 Beta virt. eigenvalues -- 4.96561 4.97599 4.98890 5.00471 5.02112 Beta virt. eigenvalues -- 5.02481 5.04051 5.05107 5.07775 5.08052 Beta virt. eigenvalues -- 5.09465 5.11431 5.13125 5.14418 5.15316 Beta virt. eigenvalues -- 5.16928 5.18537 5.20051 5.21289 5.22748 Beta virt. eigenvalues -- 5.23370 5.26654 5.27158 5.29305 5.30777 Beta virt. eigenvalues -- 5.32335 5.35633 5.37007 5.38712 5.43652 Beta virt. eigenvalues -- 5.44239 5.48250 5.50029 5.51127 5.52617 Beta virt. eigenvalues -- 5.55297 5.56761 5.60466 5.63729 5.64396 Beta virt. eigenvalues -- 5.68794 5.71565 5.73787 5.77792 5.80032 Beta virt. eigenvalues -- 5.83064 5.86782 5.91361 5.91783 5.93128 Beta virt. eigenvalues -- 5.95622 5.99032 6.01819 6.07450 6.11022 Beta virt. eigenvalues -- 6.15059 6.24969 6.26373 6.29720 6.32238 Beta virt. eigenvalues -- 6.36300 6.39645 6.41485 6.45016 6.46473 Beta virt. eigenvalues -- 6.48680 6.53208 6.54254 6.55793 6.56978 Beta virt. eigenvalues -- 6.59840 6.61723 6.65449 6.67513 6.71314 Beta virt. eigenvalues -- 6.73029 6.73737 6.76237 6.80157 6.81021 Beta virt. eigenvalues -- 6.82449 6.87144 6.91858 6.92676 6.94204 Beta virt. eigenvalues -- 6.97440 6.99371 7.01049 7.04110 7.05992 Beta virt. eigenvalues -- 7.08721 7.09583 7.12534 7.15181 7.19236 Beta virt. eigenvalues -- 7.22191 7.25021 7.29608 7.34688 7.42718 Beta virt. eigenvalues -- 7.46906 7.53349 7.54425 7.60436 7.67545 Beta virt. eigenvalues -- 7.82191 7.84717 7.94355 8.05430 8.13927 Beta virt. eigenvalues -- 8.32095 8.42328 14.30301 14.67681 15.21753 Beta virt. eigenvalues -- 15.31770 17.01573 17.43046 18.27393 18.45104 Beta virt. eigenvalues -- 18.93576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.204897 0.367680 0.471653 0.363203 -0.288338 -0.174205 2 H 0.367680 0.351705 0.013152 -0.015856 -0.014022 0.003459 3 H 0.471653 0.013152 0.367130 -0.016139 -0.058696 -0.039694 4 H 0.363203 -0.015856 -0.016139 0.388513 0.000626 0.003612 5 C -0.288338 -0.014022 -0.058696 0.000626 5.991550 0.426849 6 H -0.174205 0.003459 -0.039694 0.003612 0.426849 0.687217 7 C 0.122814 0.017482 0.026442 -0.047951 -0.215454 -0.215410 8 H -0.007401 -0.003883 0.009196 -0.010590 0.003733 -0.055549 9 C -0.074060 -0.000948 -0.010027 0.004001 0.069372 0.007104 10 H 0.002244 0.000695 0.001512 -0.001375 -0.074469 -0.017901 11 H -0.002406 -0.001028 -0.000969 -0.002509 0.013345 0.016386 12 C -0.001521 0.001773 0.001987 -0.005042 -0.052008 -0.002311 13 H -0.000769 0.000355 -0.000290 -0.000512 0.003102 0.002863 14 H -0.000949 -0.000254 -0.000084 -0.000439 -0.000963 -0.000332 15 H 0.002688 0.000423 -0.000009 -0.000020 -0.005106 0.000366 16 O 0.086316 -0.005678 -0.003209 0.006083 -0.417354 -0.045299 17 O -0.018198 0.003279 0.002139 0.000470 -0.018576 0.012577 18 H -0.000504 0.000201 -0.000218 -0.000233 -0.011278 0.006780 19 O 0.005584 0.000686 -0.003185 0.005581 0.127628 0.085871 20 O 0.000450 -0.002676 0.001008 0.000518 0.048020 -0.062997 7 8 9 10 11 12 1 C 0.122814 -0.007401 -0.074060 0.002244 -0.002406 -0.001521 2 H 0.017482 -0.003883 -0.000948 0.000695 -0.001028 0.001773 3 H 0.026442 0.009196 -0.010027 0.001512 -0.000969 0.001987 4 H -0.047951 -0.010590 0.004001 -0.001375 -0.002509 -0.005042 5 C -0.215454 0.003733 0.069372 -0.074469 0.013345 -0.052008 6 H -0.215410 -0.055549 0.007104 -0.017901 0.016386 -0.002311 7 C 6.344537 0.249359 -0.110552 -0.244295 0.011941 -0.004743 8 H 0.249359 0.559552 -0.052406 0.022549 -0.013698 0.006688 9 C -0.110552 -0.052406 6.245621 0.309254 0.142622 -0.065465 10 H -0.244295 0.022549 0.309254 0.848237 -0.088334 -0.081681 11 H 0.011941 -0.013698 0.142622 -0.088334 0.445436 0.010517 12 C -0.004743 0.006688 -0.065465 -0.081681 0.010517 5.897896 13 H -0.045667 -0.010327 0.021952 0.010695 0.001425 0.315403 14 H 0.030537 0.003317 -0.036188 -0.035004 -0.008291 0.454561 15 H 0.012110 -0.011668 -0.006983 -0.024638 0.009664 0.404123 16 O 0.073674 0.009622 0.083532 0.039047 0.017281 0.009015 17 O 0.033097 -0.011811 -0.203003 -0.035563 0.046144 0.021637 18 H 0.010700 0.011555 0.004654 -0.003260 0.001187 -0.000261 19 O -0.492295 -0.044857 0.019282 0.075044 -0.011159 0.015278 20 O -0.116088 0.034111 -0.010860 -0.008245 0.000242 0.000740 13 14 15 16 17 18 1 C -0.000769 -0.000949 0.002688 0.086316 -0.018198 -0.000504 2 H 0.000355 -0.000254 0.000423 -0.005678 0.003279 0.000201 3 H -0.000290 -0.000084 -0.000009 -0.003209 0.002139 -0.000218 4 H -0.000512 -0.000439 -0.000020 0.006083 0.000470 -0.000233 5 C 0.003102 -0.000963 -0.005106 -0.417354 -0.018576 -0.011278 6 H 0.002863 -0.000332 0.000366 -0.045299 0.012577 0.006780 7 C -0.045667 0.030537 0.012110 0.073674 0.033097 0.010700 8 H -0.010327 0.003317 -0.011668 0.009622 -0.011811 0.011555 9 C 0.021952 -0.036188 -0.006983 0.083532 -0.203003 0.004654 10 H 0.010695 -0.035004 -0.024638 0.039047 -0.035563 -0.003260 11 H 0.001425 -0.008291 0.009664 0.017281 0.046144 0.001187 12 C 0.315403 0.454561 0.404123 0.009015 0.021637 -0.000261 13 H 0.403335 -0.035720 -0.008904 0.000164 0.007283 -0.000155 14 H -0.035720 0.413044 0.018436 -0.000037 -0.001943 -0.000015 15 H -0.008904 0.018436 0.367609 0.000147 0.001557 0.000170 16 O 0.000164 -0.000037 0.000147 8.924989 -0.227827 0.001139 17 O 0.007283 -0.001943 0.001557 -0.227827 8.903596 -0.000039 18 H -0.000155 -0.000015 0.000170 0.001139 -0.000039 0.697019 19 O -0.001525 0.000914 -0.003087 -0.015949 0.008164 0.016489 20 O 0.000649 -0.000054 -0.000690 -0.005186 0.000154 0.116220 19 20 1 C 0.005584 0.000450 2 H 0.000686 -0.002676 3 H -0.003185 0.001008 4 H 0.005581 0.000518 5 C 0.127628 0.048020 6 H 0.085871 -0.062997 7 C -0.492295 -0.116088 8 H -0.044857 0.034111 9 C 0.019282 -0.010860 10 H 0.075044 -0.008245 11 H -0.011159 0.000242 12 C 0.015278 0.000740 13 H -0.001525 0.000649 14 H 0.000914 -0.000054 15 H -0.003087 -0.000690 16 O -0.015949 -0.005186 17 O 0.008164 0.000154 18 H 0.016489 0.116220 19 O 8.868266 -0.120111 20 O -0.120111 8.414102 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004633 -0.002075 0.001764 -0.002649 -0.002662 0.000344 2 H -0.002075 0.002084 -0.000749 0.000300 0.000742 -0.001049 3 H 0.001764 -0.000749 0.001233 -0.000313 -0.001716 0.000197 4 H -0.002649 0.000300 -0.000313 0.001273 0.001166 -0.000032 5 C -0.002662 0.000742 -0.001716 0.001166 0.049570 -0.004505 6 H 0.000344 -0.001049 0.000197 -0.000032 -0.004505 0.000124 7 C 0.009632 -0.002554 0.001180 -0.000856 -0.012613 0.013033 8 H -0.000450 0.001101 -0.000063 0.000768 -0.005276 -0.001785 9 C -0.016369 0.002948 -0.001203 0.004248 0.028395 -0.010034 10 H -0.000050 0.000204 -0.000061 0.000501 0.001163 -0.001129 11 H 0.000507 -0.000733 0.000545 -0.001021 -0.006314 0.000940 12 C 0.001859 -0.000134 0.000066 0.000317 -0.003591 -0.000160 13 H 0.000659 0.000017 0.000031 -0.000790 -0.000846 -0.000026 14 H 0.000106 -0.000019 0.000004 -0.000044 0.000232 0.000038 15 H -0.000057 -0.000006 -0.000008 0.000044 0.000004 0.000005 16 O -0.002015 0.000359 0.000281 0.000311 -0.006107 -0.000579 17 O 0.004867 -0.000346 -0.000647 -0.002279 0.000302 0.003340 18 H 0.000008 -0.000006 0.000000 0.000007 0.000198 -0.000043 19 O 0.000013 0.000200 -0.000048 0.000011 -0.003455 -0.001343 20 O 0.000100 -0.000227 0.000038 -0.000074 0.001378 0.001163 7 8 9 10 11 12 1 C 0.009632 -0.000450 -0.016369 -0.000050 0.000507 0.001859 2 H -0.002554 0.001101 0.002948 0.000204 -0.000733 -0.000134 3 H 0.001180 -0.000063 -0.001203 -0.000061 0.000545 0.000066 4 H -0.000856 0.000768 0.004248 0.000501 -0.001021 0.000317 5 C -0.012613 -0.005276 0.028395 0.001163 -0.006314 -0.003591 6 H 0.013033 -0.001785 -0.010034 -0.001129 0.000940 -0.000160 7 C 0.001916 -0.000059 -0.090061 -0.006742 0.016164 0.014996 8 H -0.000059 0.024975 0.002340 0.001466 -0.002076 0.003772 9 C -0.090061 0.002340 0.862960 0.061061 -0.035837 -0.024431 10 H -0.006742 0.001466 0.061061 -0.055964 0.010441 0.003324 11 H 0.016164 -0.002076 -0.035837 0.010441 -0.108674 0.001453 12 C 0.014996 0.003772 -0.024431 0.003324 0.001453 -0.006886 13 H 0.001117 -0.000796 0.000122 -0.001448 0.002972 -0.000973 14 H 0.000439 -0.000033 -0.007533 -0.000778 0.001473 0.004058 15 H 0.002029 0.000472 -0.005694 0.002622 -0.001494 0.011223 16 O -0.018445 0.002058 0.040020 0.003559 -0.005343 -0.000565 17 O 0.032380 -0.002102 -0.144317 -0.009956 -0.001821 0.004326 18 H -0.000389 0.000092 0.000128 -0.000037 -0.000007 0.000018 19 O 0.001819 0.001768 -0.003885 0.002578 -0.000722 -0.000163 20 O 0.000303 -0.002364 -0.000846 -0.000480 0.000596 -0.000073 13 14 15 16 17 18 1 C 0.000659 0.000106 -0.000057 -0.002015 0.004867 0.000008 2 H 0.000017 -0.000019 -0.000006 0.000359 -0.000346 -0.000006 3 H 0.000031 0.000004 -0.000008 0.000281 -0.000647 0.000000 4 H -0.000790 -0.000044 0.000044 0.000311 -0.002279 0.000007 5 C -0.000846 0.000232 0.000004 -0.006107 0.000302 0.000198 6 H -0.000026 0.000038 0.000005 -0.000579 0.003340 -0.000043 7 C 0.001117 0.000439 0.002029 -0.018445 0.032380 -0.000389 8 H -0.000796 -0.000033 0.000472 0.002058 -0.002102 0.000092 9 C 0.000122 -0.007533 -0.005694 0.040020 -0.144317 0.000128 10 H -0.001448 -0.000778 0.002622 0.003559 -0.009956 -0.000037 11 H 0.002972 0.001473 -0.001494 -0.005343 -0.001821 -0.000007 12 C -0.000973 0.004058 0.011223 -0.000565 0.004326 0.000018 13 H 0.002270 0.000824 0.001570 0.000084 0.000153 0.000005 14 H 0.000824 0.002109 0.000687 -0.000216 0.000593 -0.000001 15 H 0.001570 0.000687 0.009119 -0.000311 0.001062 -0.000006 16 O 0.000084 -0.000216 -0.000311 0.070691 -0.034600 0.000008 17 O 0.000153 0.000593 0.001062 -0.034600 0.490430 -0.000029 18 H 0.000005 -0.000001 -0.000006 0.000008 -0.000029 -0.000464 19 O 0.000038 -0.000088 0.000091 0.001740 -0.000593 -0.000103 20 O 0.000029 -0.000007 -0.000005 -0.000861 0.000352 0.000424 19 20 1 C 0.000013 0.000100 2 H 0.000200 -0.000227 3 H -0.000048 0.000038 4 H 0.000011 -0.000074 5 C -0.003455 0.001378 6 H -0.001343 0.001163 7 C 0.001819 0.000303 8 H 0.001768 -0.002364 9 C -0.003885 -0.000846 10 H 0.002578 -0.000480 11 H -0.000722 0.000596 12 C -0.000163 -0.000073 13 H 0.000038 0.000029 14 H -0.000088 -0.000007 15 H 0.000091 -0.000005 16 O 0.001740 -0.000861 17 O -0.000593 0.000352 18 H -0.000103 0.000424 19 O 0.005651 -0.001241 20 O -0.001241 0.007269 Mulliken charges and spin densities: 1 2 1 C -1.059178 -0.001837 2 H 0.283457 0.000054 3 H 0.238300 0.000531 4 H 0.328062 0.000888 5 C 0.472039 0.036066 6 H 0.360613 -0.001500 7 C 0.559760 -0.036710 8 H 0.312509 0.023806 9 C -0.336904 0.662012 10 H 0.305486 0.010274 11 H 0.412204 -0.128952 12 C -0.926586 0.008439 13 H 0.336643 0.005014 14 H 0.199464 0.001845 15 H 0.243812 0.021346 16 O -0.530470 0.050068 17 O -0.523135 0.341115 18 H 0.149850 -0.000198 19 O -0.536618 0.002266 20 O -0.289308 0.005473 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.209359 -0.000364 5 C 0.832652 0.034566 7 C 0.872269 -0.012904 9 C -0.031418 0.672286 12 C -0.146667 0.036644 16 O -0.530470 0.050068 17 O -0.110931 0.212163 19 O -0.536618 0.002266 20 O -0.139458 0.005275 APT charges: 1 1 C -2.090529 2 H 0.576461 3 H 0.802530 4 H 0.491892 5 C 0.011431 6 H 0.678669 7 C -0.169557 8 H 0.633100 9 C -0.427401 10 H 0.619243 11 H 0.472312 12 C -2.253623 13 H 0.475773 14 H 0.813417 15 H 0.693784 16 O -0.324081 17 O -0.589047 18 H 0.790081 19 O -0.334173 20 O -0.870280 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.219646 5 C 0.690099 7 C 0.463543 9 C 0.191841 12 C -0.270650 16 O -0.324081 17 O -0.116735 19 O -0.334173 20 O -0.080199 Electronic spatial extent (au): = 1298.5970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3653 Y= 2.8313 Z= 3.0655 Tot= 4.3907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6989 YY= -52.1192 ZZ= -57.1628 XY= 0.8607 XZ= 0.6349 YZ= -2.9924 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2947 YY= 1.8744 ZZ= -3.1691 XY= 0.8607 XZ= 0.6349 YZ= -2.9924 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.6526 YYY= -1.6103 ZZZ= -4.1624 XYY= -3.0100 XXY= 15.9715 XXZ= 5.8566 XZZ= -4.3652 YZZ= 2.5318 YYZ= 1.1547 XYZ= -4.8022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.6037 YYYY= -601.8585 ZZZZ= -297.8005 XXXY= -42.2561 XXXZ= -9.8343 YYYX= -3.5465 YYYZ= -1.7298 ZZZX= -3.8715 ZZZY= -0.1799 XXYY= -212.6500 XXZZ= -175.8713 YYZZ= -153.5524 XXYZ= -1.1413 YYXZ= -2.1343 ZZXY= 0.1711 N-N= 5.093235209744D+02 E-N=-2.185595226550D+03 KE= 4.946339446599D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.577 2.460 101.207 -5.857 2.247 85.684 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00129 -1.44935 -0.51716 -0.48345 2 H(1) -0.00010 -0.46763 -0.16686 -0.15599 3 H(1) 0.00034 1.51749 0.54148 0.50618 4 H(1) -0.00006 -0.27842 -0.09935 -0.09287 5 C(13) 0.00391 4.40035 1.57016 1.46780 6 H(1) -0.00019 -0.84066 -0.29997 -0.28041 7 C(13) 0.00138 1.55656 0.55542 0.51921 8 H(1) 0.00978 43.70416 15.59473 14.57814 9 C(13) 0.08360 93.97844 33.53384 31.34783 10 H(1) -0.00497 -22.19475 -7.91964 -7.40337 11 H(1) -0.02593 -115.88223 -41.34966 -38.65415 12 C(13) -0.00865 -9.72004 -3.46835 -3.24226 13 H(1) 0.00430 19.21543 6.85654 6.40958 14 H(1) 0.00221 9.87048 3.52203 3.29244 15 H(1) 0.01870 83.57133 29.82033 27.87639 16 O(17) 0.01965 -11.91080 -4.25007 -3.97302 17 O(17) 0.02314 -14.02811 -5.00558 -4.67927 18 H(1) -0.00010 -0.44647 -0.15931 -0.14893 19 O(17) 0.01662 -10.07249 -3.59411 -3.35982 20 O(17) 0.00105 -0.63772 -0.22756 -0.21272 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003665 -0.001200 0.004864 2 Atom -0.002166 -0.000427 0.002592 3 Atom -0.002764 0.001449 0.001315 4 Atom -0.004218 -0.001591 0.005809 5 Atom -0.019029 0.045142 -0.026113 6 Atom 0.003507 0.001304 -0.004810 7 Atom 0.003929 -0.000476 -0.003453 8 Atom 0.000586 -0.005294 0.004708 9 Atom 0.184977 0.090798 -0.275775 10 Atom -0.020282 -0.015697 0.035979 11 Atom -0.028173 0.117562 -0.089389 12 Atom -0.011631 0.012499 -0.000868 13 Atom -0.002535 -0.006005 0.008540 14 Atom 0.001508 0.005653 -0.007161 15 Atom -0.002888 0.003660 -0.000771 16 Atom -0.139419 0.273414 -0.133995 17 Atom -0.339592 1.124597 -0.785006 18 Atom 0.003455 -0.001007 -0.002448 19 Atom 0.006505 -0.009694 0.003189 20 Atom 0.018316 0.001722 -0.020039 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000727 0.000634 -0.005399 2 Atom 0.000180 -0.001169 -0.002627 3 Atom -0.000080 -0.000312 -0.003608 4 Atom -0.001803 0.001869 -0.003885 5 Atom -0.016753 -0.009716 0.010549 6 Atom 0.005305 -0.002772 -0.001404 7 Atom -0.006853 -0.016998 0.006804 8 Atom 0.001902 -0.007065 -0.002410 9 Atom -0.521789 -0.250151 0.227344 10 Atom -0.029636 0.011526 -0.022235 11 Atom -0.130685 -0.047571 0.071066 12 Atom -0.001709 0.001358 0.020588 13 Atom 0.001576 0.007913 0.004602 14 Atom 0.009336 0.002346 0.003263 15 Atom -0.001063 0.000023 0.008356 16 Atom -0.179442 0.003474 -0.062189 17 Atom -0.926463 -0.094947 0.212210 18 Atom -0.000125 -0.000442 0.000065 19 Atom 0.001826 0.019678 -0.003214 20 Atom 0.021807 0.006027 0.004778 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.602 -0.215 -0.201 0.3773 0.8128 0.4438 1 C(13) Bbb -0.0036 -0.485 -0.173 -0.162 0.9228 -0.2898 -0.2537 Bcc 0.0081 1.086 0.388 0.362 0.0776 -0.5053 0.8595 Baa -0.0026 -1.398 -0.499 -0.466 0.8350 0.3929 0.3853 2 H(1) Bbb -0.0017 -0.897 -0.320 -0.299 -0.5238 0.7821 0.3375 Bcc 0.0043 2.295 0.819 0.765 -0.1687 -0.4836 0.8589 Baa -0.0029 -1.539 -0.549 -0.513 0.9209 0.2593 0.2911 3 H(1) Bbb -0.0021 -1.125 -0.401 -0.375 -0.3893 0.6515 0.6512 Bcc 0.0050 2.664 0.951 0.889 0.0208 0.7130 -0.7009 Baa -0.0051 -2.740 -0.978 -0.914 0.8850 0.4654 0.0141 4 H(1) Bbb -0.0028 -1.507 -0.538 -0.503 -0.4221 0.7890 0.4464 Bcc 0.0080 4.247 1.516 1.417 0.1967 -0.4010 0.8947 Baa -0.0329 -4.419 -1.577 -1.474 0.5859 0.0163 0.8102 5 C(13) Bbb -0.0184 -2.466 -0.880 -0.823 0.7709 0.2969 -0.5635 Bcc 0.0513 6.885 2.457 2.297 -0.2497 0.9548 0.1614 Baa -0.0057 -3.019 -1.077 -1.007 0.3149 -0.0488 0.9479 6 H(1) Bbb -0.0029 -1.525 -0.544 -0.509 -0.5629 0.7945 0.2279 Bcc 0.0085 4.544 1.621 1.516 0.7642 0.6053 -0.2227 Baa -0.0172 -2.312 -0.825 -0.771 0.6108 -0.0704 0.7886 7 C(13) Bbb -0.0046 -0.611 -0.218 -0.204 0.3539 0.9153 -0.1924 Bcc 0.0218 2.923 1.043 0.975 0.7083 -0.3966 -0.5840 Baa -0.0059 -3.143 -1.122 -1.048 -0.1638 0.9799 0.1137 8 H(1) Bbb -0.0047 -2.512 -0.896 -0.838 0.7907 0.0615 0.6091 Bcc 0.0106 5.655 2.018 1.886 -0.5898 -0.1896 0.7849 Baa -0.3865 -51.866 -18.507 -17.301 0.6996 0.5444 0.4628 9 C(13) Bbb -0.3844 -51.589 -18.408 -17.208 -0.1298 -0.5402 0.8315 Bcc 0.7710 103.455 36.915 34.509 0.7026 -0.6418 -0.3073 Baa -0.0483 -25.774 -9.197 -8.597 0.7063 0.7024 0.0887 10 H(1) Bbb -0.0029 -1.544 -0.551 -0.515 0.6355 -0.5738 -0.5166 Bcc 0.0512 27.318 9.748 9.112 0.3120 -0.4213 0.8516 Baa -0.1153 -61.545 -21.961 -20.529 0.4857 0.0058 0.8741 11 H(1) Bbb -0.1027 -54.788 -19.550 -18.275 0.7228 0.5597 -0.4054 Bcc 0.2180 116.333 41.510 38.804 -0.4916 0.8287 0.2676 Baa -0.0167 -2.241 -0.800 -0.748 -0.3835 -0.5470 0.7441 12 C(13) Bbb -0.0108 -1.445 -0.516 -0.482 0.9234 -0.2141 0.3186 Bcc 0.0275 3.686 1.315 1.230 -0.0150 0.8093 0.5872 Baa -0.0077 -4.091 -1.460 -1.365 0.4218 0.7970 -0.4323 13 H(1) Bbb -0.0062 -3.288 -1.173 -1.097 0.7920 -0.5560 -0.2522 Bcc 0.0138 7.379 2.633 2.461 0.4414 0.2360 0.8657 Baa -0.0079 -4.240 -1.513 -1.414 -0.0337 -0.2112 0.9769 14 H(1) Bbb -0.0060 -3.181 -1.135 -1.061 0.7892 -0.6053 -0.1036 Bcc 0.0139 7.421 2.648 2.475 0.6132 0.7674 0.1871 Baa -0.0073 -3.896 -1.390 -1.300 -0.1505 -0.6085 0.7791 15 H(1) Bbb -0.0028 -1.515 -0.541 -0.505 0.9866 -0.0418 0.1580 Bcc 0.0101 5.411 1.931 1.805 -0.0636 0.7924 0.6066 Baa -0.2113 15.293 5.457 5.101 0.8964 0.3642 0.2526 16 O(17) Bbb -0.1365 9.877 3.525 3.295 -0.2798 0.0231 0.9598 Bcc 0.3479 -25.171 -8.981 -8.396 -0.3437 0.9310 -0.1226 Baa -0.8100 58.608 20.913 19.549 -0.2371 -0.2174 0.9468 17 O(17) Bbb -0.7860 56.876 20.295 18.972 0.8694 0.3875 0.3067 Bcc 1.5960 -115.484 -41.208 -38.521 -0.4336 0.8959 0.0971 Baa -0.0025 -1.325 -0.473 -0.442 0.0733 -0.0378 0.9966 18 H(1) Bbb -0.0010 -0.538 -0.192 -0.179 0.0316 0.9989 0.0356 Bcc 0.0035 1.863 0.665 0.621 0.9968 -0.0288 -0.0745 Baa -0.0167 1.212 0.432 0.404 -0.5956 0.4557 0.6615 19 O(17) Bbb -0.0079 0.569 0.203 0.190 0.3252 0.8898 -0.3202 Bcc 0.0246 -1.781 -0.636 -0.594 0.7345 -0.0244 0.6782 Baa -0.0212 1.531 0.546 0.511 -0.0779 -0.1322 0.9882 20 O(17) Bbb -0.0133 0.961 0.343 0.321 -0.5751 0.8156 0.0638 Bcc 0.0344 -2.492 -0.889 -0.831 0.8144 0.5633 0.1395 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000956385 0.000403992 -0.000711106 2 1 0.001879418 -0.000092553 -0.003539508 3 1 -0.001312522 0.003885158 -0.000077145 4 1 -0.002916177 -0.001250635 -0.000904185 5 6 0.004227929 0.000886997 -0.005612964 6 1 0.002464869 0.002422608 0.000751817 7 6 -0.003374548 -0.001044461 -0.002896802 8 1 0.001415385 -0.000630883 -0.003065164 9 6 -0.003716547 0.001890916 0.003388238 10 1 0.001414433 -0.002111214 0.003232599 11 1 0.004463114 -0.012121098 -0.001438543 12 6 0.000284871 -0.000269648 -0.000092863 13 1 -0.001926789 0.001048893 -0.003158086 14 1 -0.003096405 -0.002396672 0.001682590 15 1 0.002058797 -0.003629920 -0.002213206 16 8 0.008559482 0.009534980 0.007841377 17 8 -0.017636333 0.004509435 0.002782596 18 1 0.008606256 -0.008184767 -0.000483765 19 8 -0.005668991 -0.010295071 0.011094313 20 8 0.005230142 0.017443942 -0.006580193 ------------------------------------------------------------------- Cartesian Forces: Max 0.017636333 RMS 0.005405318 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018063512 RMS 0.004073995 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21931 0.00075 0.00196 0.00202 0.00231 Eigenvalues --- 0.00945 0.01183 0.02366 0.03216 0.03977 Eigenvalues --- 0.04257 0.04351 0.04542 0.05554 0.05605 Eigenvalues --- 0.05645 0.06246 0.06757 0.07547 0.09707 Eigenvalues --- 0.10955 0.11839 0.12150 0.13127 0.13994 Eigenvalues --- 0.14282 0.14857 0.16096 0.17025 0.18078 Eigenvalues --- 0.19317 0.20750 0.23000 0.23820 0.25484 Eigenvalues --- 0.26870 0.27765 0.29474 0.30487 0.31087 Eigenvalues --- 0.31751 0.32533 0.32943 0.33057 0.33357 Eigenvalues --- 0.33568 0.33698 0.33811 0.34017 0.40082 Eigenvalues --- 0.48339 0.48919 0.61615 1.07635 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.91990 0.16328 0.12760 0.10921 0.10838 D37 D26 D8 D6 D21 1 -0.08885 -0.06188 -0.05972 0.05968 0.05932 RFO step: Lambda0=3.839254414D-04 Lambda=-4.67647764D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06255407 RMS(Int)= 0.00157424 Iteration 2 RMS(Cart)= 0.00181972 RMS(Int)= 0.00004557 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00004551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07145 -0.00398 0.00000 -0.01205 -0.01205 2.05939 R2 2.06850 -0.00408 0.00000 -0.01172 -0.01172 2.05678 R3 2.06575 -0.00318 0.00000 -0.00940 -0.00940 2.05635 R4 2.88580 -0.00673 0.00000 -0.01804 -0.01804 2.86775 R5 2.06753 -0.00344 0.00000 -0.00989 -0.00989 2.05764 R6 2.95721 -0.00819 0.00000 -0.02245 -0.02245 2.93476 R7 2.70403 -0.01045 0.00000 -0.02956 -0.02956 2.67446 R8 2.08018 -0.00335 0.00000 -0.00785 -0.00785 2.07232 R9 2.86750 -0.00789 0.00000 -0.02077 -0.02077 2.84673 R10 2.70992 -0.00907 0.00000 -0.02791 -0.02791 2.68201 R11 2.06578 -0.00408 0.00000 -0.01140 -0.01140 2.05438 R12 2.85177 -0.00686 0.00000 -0.01421 -0.01421 2.83757 R13 2.17737 -0.01299 0.00000 0.02573 0.02573 2.20310 R14 2.07158 -0.00373 0.00000 -0.01066 -0.01066 2.06091 R15 2.06965 -0.00423 0.00000 -0.01250 -0.01250 2.05715 R16 2.08283 -0.00462 0.00000 -0.01460 -0.01460 2.06823 R17 2.68789 -0.01524 0.00000 -0.06751 -0.06751 2.62038 R18 1.84075 -0.01188 0.00000 -0.02422 -0.02422 1.81653 R19 2.76721 -0.01806 0.00000 -0.07520 -0.07520 2.69201 A1 1.89208 0.00049 0.00000 0.00302 0.00302 1.89510 A2 1.89855 0.00062 0.00000 0.00063 0.00061 1.89916 A3 1.91715 -0.00041 0.00000 -0.00278 -0.00279 1.91436 A4 1.88545 0.00068 0.00000 0.00201 0.00202 1.88747 A5 1.91224 -0.00022 0.00000 0.00312 0.00312 1.91537 A6 1.95701 -0.00109 0.00000 -0.00566 -0.00567 1.95135 A7 1.92456 0.00079 0.00000 0.00234 0.00229 1.92685 A8 1.97686 -0.00181 0.00000 -0.01408 -0.01411 1.96275 A9 1.97759 0.00008 0.00000 0.00367 0.00359 1.98118 A10 1.88207 0.00018 0.00000 0.00145 0.00145 1.88352 A11 1.79124 0.00018 0.00000 0.01191 0.01189 1.80313 A12 1.90039 0.00079 0.00000 -0.00281 -0.00283 1.89756 A13 1.88445 0.00039 0.00000 -0.00627 -0.00645 1.87800 A14 1.98503 -0.00219 0.00000 -0.01728 -0.01740 1.96763 A15 1.93842 0.00090 0.00000 0.00644 0.00653 1.94495 A16 1.93426 0.00026 0.00000 -0.00634 -0.00659 1.92768 A17 1.89341 -0.00001 0.00000 0.00852 0.00854 1.90195 A18 1.82666 0.00073 0.00000 0.01664 0.01670 1.84336 A19 1.96373 0.00037 0.00000 -0.00046 -0.00050 1.96322 A20 2.06860 -0.00137 0.00000 -0.01252 -0.01256 2.05604 A21 2.01659 0.00114 0.00000 0.00277 0.00271 2.01930 A22 1.95436 -0.00107 0.00000 -0.00940 -0.00942 1.94495 A23 1.94156 -0.00018 0.00000 0.00018 0.00017 1.94173 A24 1.93145 -0.00107 0.00000 -0.00186 -0.00187 1.92958 A25 1.88746 0.00071 0.00000 0.00183 0.00182 1.88928 A26 1.87167 0.00093 0.00000 0.00378 0.00376 1.87543 A27 1.87396 0.00084 0.00000 0.00629 0.00629 1.88025 A28 1.89357 -0.00250 0.00000 0.00569 0.00569 1.89926 A29 1.73432 -0.00009 0.00000 0.00888 0.00888 1.74320 A30 1.86848 -0.00225 0.00000 0.01118 0.01118 1.87966 A31 1.73620 -0.00054 0.00000 0.02180 0.02180 1.75800 D1 -0.99700 0.00029 0.00000 0.00927 0.00928 -0.98772 D2 1.11384 -0.00016 0.00000 0.00314 0.00315 1.11698 D3 -2.99345 -0.00050 0.00000 -0.00925 -0.00925 -3.00270 D4 1.07964 0.00051 0.00000 0.01318 0.01319 1.09283 D5 -3.09271 0.00006 0.00000 0.00705 0.00705 -3.08565 D6 -0.91681 -0.00028 0.00000 -0.00534 -0.00534 -0.92215 D7 -3.11022 0.00051 0.00000 0.01417 0.01416 -3.09606 D8 -0.99938 0.00007 0.00000 0.00804 0.00803 -0.99135 D9 1.17652 -0.00027 0.00000 -0.00435 -0.00437 1.17215 D10 -0.64746 0.00034 0.00000 -0.01710 -0.01713 -0.66459 D11 1.50677 -0.00052 0.00000 -0.04163 -0.04156 1.46522 D12 -2.72130 -0.00042 0.00000 -0.02736 -0.02735 -2.74865 D13 1.48721 0.00029 0.00000 -0.02229 -0.02233 1.46488 D14 -2.64174 -0.00058 0.00000 -0.04682 -0.04676 -2.68850 D15 -0.58664 -0.00047 0.00000 -0.03255 -0.03255 -0.61918 D16 -2.86460 0.00096 0.00000 -0.00911 -0.00918 -2.87378 D17 -0.71036 0.00009 0.00000 -0.03364 -0.03361 -0.74398 D18 1.34475 0.00020 0.00000 -0.01937 -0.01940 1.32534 D19 -1.02977 0.00138 0.00000 0.02053 0.02057 -1.00920 D20 -3.10477 0.00028 0.00000 0.00859 0.00857 -3.09620 D21 1.18695 -0.00032 0.00000 0.00241 0.00239 1.18934 D22 1.97004 0.00043 0.00000 0.07168 0.07159 2.04162 D23 -1.88446 0.00113 0.00000 0.05997 0.05990 -1.82455 D24 -2.18630 -0.00044 0.00000 0.04623 0.04627 -2.14003 D25 0.24240 0.00026 0.00000 0.03452 0.03459 0.27698 D26 -0.14859 0.00009 0.00000 0.06244 0.06245 -0.08614 D27 2.28010 0.00078 0.00000 0.05073 0.05077 2.33087 D28 1.10534 0.00104 0.00000 0.00393 0.00390 1.10923 D29 -0.96311 0.00003 0.00000 0.00253 0.00256 -0.96055 D30 -3.02878 -0.00064 0.00000 -0.00287 -0.00287 -3.03165 D31 0.90556 -0.00030 0.00000 0.00380 0.00380 0.90936 D32 3.01989 -0.00027 0.00000 -0.00028 -0.00027 3.01961 D33 -1.18163 -0.00003 0.00000 0.00651 0.00650 -1.17513 D34 -2.96974 0.00008 0.00000 -0.00978 -0.00978 -2.97952 D35 -0.85542 0.00011 0.00000 -0.01386 -0.01386 -0.86927 D36 1.22625 0.00034 0.00000 -0.00707 -0.00708 1.21917 D37 -0.98202 0.00085 0.00000 0.02100 0.02100 -0.96103 D38 2.23832 -0.00070 0.00000 -0.13990 -0.13990 2.09843 Item Value Threshold Converged? Maximum Force 0.018064 0.000450 NO RMS Force 0.004074 0.000300 NO Maximum Displacement 0.224770 0.001800 NO RMS Displacement 0.062772 0.001200 NO Predicted change in Energy=-2.296764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782107 -1.404650 1.462620 2 1 0 0.179321 -1.288875 2.363105 3 1 0 1.129951 -2.434530 1.408150 4 1 0 1.652894 -0.756379 1.537473 5 6 0 -0.057527 -1.081851 0.240421 6 1 0 -0.945303 -1.711686 0.212690 7 6 0 -0.521910 0.399870 0.214184 8 1 0 -0.763666 0.689901 1.243760 9 6 0 0.516943 1.325479 -0.363174 10 1 0 0.179382 1.812435 -1.274645 11 1 0 1.380799 0.411285 -0.867670 12 6 0 1.290745 2.190902 0.589191 13 1 0 1.732417 1.602032 1.393888 14 1 0 2.090759 2.723194 0.077643 15 1 0 0.635457 2.936764 1.049768 16 8 0 0.589637 -1.376820 -0.983160 17 8 0 1.781148 -0.669879 -1.040778 18 1 0 -3.373172 0.521242 0.165207 19 8 0 -1.675433 0.567691 -0.595454 20 8 0 -2.734026 -0.177320 -0.000741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089784 0.000000 3 H 1.088400 1.768661 0.000000 4 H 1.088176 1.771055 1.762493 0.000000 5 C 1.517549 2.145866 2.145561 2.171132 0.000000 6 H 2.154192 2.463298 2.501661 3.068923 1.088856 7 C 2.552517 2.821603 3.491134 2.796028 1.553009 8 H 2.612366 2.461241 3.657167 2.831563 2.155093 9 C 3.295063 3.792286 4.201313 3.039239 2.547465 10 H 4.266794 4.780309 5.112503 4.083877 3.275431 11 H 3.014349 3.843436 3.652525 2.687412 2.350766 12 C 3.734914 4.060897 4.700125 3.117188 3.556739 13 H 3.154037 3.421817 4.081299 2.364116 3.426020 14 H 4.546408 4.997362 5.412533 3.798718 4.372642 15 H 4.363465 4.448476 5.405900 3.861650 4.157467 16 O 2.453499 3.372474 2.670029 2.805183 1.415266 17 O 2.793738 3.812535 3.087928 2.582888 2.278578 18 H 4.760114 4.552744 5.528074 5.364398 3.683621 19 O 3.763682 3.954747 4.571426 4.168969 2.457091 20 O 4.001370 3.912916 4.691512 4.684707 2.835487 6 7 8 9 10 6 H 0.000000 7 C 2.153586 0.000000 8 H 2.619869 1.096627 0.000000 9 C 3.419671 1.506422 2.150850 0.000000 10 H 3.987043 2.168816 2.914067 1.087131 0.000000 11 H 3.329404 2.188798 3.022332 1.355181 1.890041 12 C 4.513519 2.575683 2.627179 1.501575 2.202782 13 H 4.421102 2.814051 2.661757 2.154328 3.094714 14 H 5.376250 3.498930 3.693487 2.150540 2.512275 15 H 4.980721 2.910933 2.653973 2.146320 2.622025 16 O 1.974394 2.413668 3.325948 2.773460 3.228718 17 O 3.176488 2.832554 3.680243 2.457399 2.963483 18 H 3.298904 2.854265 2.828647 4.007365 4.044873 19 O 2.526211 1.419258 2.056445 2.331246 2.334744 20 O 2.366297 2.296258 2.486599 3.599800 3.750987 11 12 13 14 15 11 H 0.000000 12 C 2.301650 0.000000 13 H 2.579953 1.090587 0.000000 14 H 2.596648 1.088595 1.765762 0.000000 15 H 3.257322 1.094460 1.761604 1.763105 0.000000 16 O 1.958722 3.961374 3.978676 4.493193 4.768846 17 O 1.165830 3.328868 3.330398 3.586038 4.323292 18 H 4.866125 4.971886 5.361418 5.891587 4.763014 19 O 3.072315 3.582794 4.079312 4.391293 3.695873 20 O 4.246152 4.706940 5.006016 5.630069 4.706857 16 17 18 19 20 16 O 0.000000 17 O 1.386645 0.000000 18 H 4.541502 5.425880 0.000000 19 O 3.010312 3.698357 1.860935 0.000000 20 O 3.667517 4.659516 0.961267 1.424551 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 6 0 0.819529 -1.383255 1.473740 2 1 0 0.241859 -1.250176 2.388189 3 1 0 1.160734 -2.415697 1.426216 4 1 0 1.695178 -0.738528 1.514852 5 6 0 -0.051225 -1.075200 0.269645 6 1 0 -0.942496 -1.700665 0.275797 7 6 0 -0.508897 0.408375 0.232494 8 1 0 -0.721333 0.715791 1.263492 9 6 0 0.518494 1.319285 -0.387198 10 1 0 0.158820 1.793680 -1.296835 11 1 0 1.363928 0.392717 -0.900255 12 6 0 1.321961 2.195408 0.530176 13 1 0 1.782324 1.616887 1.331898 14 1 0 2.110458 2.715356 -0.011086 15 1 0 0.683008 2.951870 0.996381 16 8 0 0.561201 -1.392749 -0.966103 17 8 0 1.754163 -0.693140 -1.066963 18 1 0 -3.359814 0.544114 0.258412 19 8 0 -1.683035 0.569610 -0.548337 20 8 0 -2.728808 -0.160350 0.086378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7876928 1.3694128 1.0593439 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.7626568610 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.7503749169 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.008702 -0.010452 0.002328 Ang= 1.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.816764147 A.U. after 15 cycles NFock= 15 Conv=0.89D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274239 -0.000043013 0.000010451 2 1 -0.000006088 -0.000002643 -0.000002131 3 1 0.000011478 -0.000025888 -0.000013763 4 1 -0.000113487 -0.000246071 0.000042667 5 6 -0.000237354 -0.000198360 0.000465540 6 1 -0.000070279 0.000051242 0.000279305 7 6 0.000136885 0.000287816 0.000225423 8 1 -0.000319489 0.000078028 -0.000062752 9 6 -0.000167896 0.000294631 -0.000046860 10 1 -0.000242403 0.000369548 0.000272881 11 1 0.000222964 0.000056185 -0.000225056 12 6 0.000101914 -0.000002948 0.000098809 13 1 -0.000002082 0.000292358 -0.000059127 14 1 0.000045554 -0.000019339 -0.000007070 15 1 -0.000001175 0.000042090 0.000035605 16 8 -0.000973953 -0.000505986 -0.000327732 17 8 0.001485933 -0.000059668 -0.000261601 18 1 -0.000354966 0.000325509 0.000459685 19 8 0.001552961 0.000468653 -0.001171531 20 8 -0.001342757 -0.001162142 0.000287254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552961 RMS 0.000460005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369430 RMS 0.000563056 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.21761 -0.00178 0.00126 0.00202 0.00231 Eigenvalues --- 0.00946 0.01182 0.02359 0.03218 0.03978 Eigenvalues --- 0.04278 0.04363 0.04551 0.05571 0.05612 Eigenvalues --- 0.05650 0.06249 0.06757 0.07556 0.09706 Eigenvalues --- 0.11018 0.11842 0.12152 0.13135 0.13998 Eigenvalues --- 0.14283 0.14856 0.16094 0.17149 0.18092 Eigenvalues --- 0.19331 0.20748 0.23060 0.23846 0.25679 Eigenvalues --- 0.26865 0.27848 0.29600 0.30504 0.31097 Eigenvalues --- 0.31765 0.32525 0.32941 0.33058 0.33358 Eigenvalues --- 0.33573 0.33695 0.33844 0.34009 0.40329 Eigenvalues --- 0.48351 0.48965 0.61610 1.08221 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 0.92114 -0.15903 -0.12754 -0.10783 -0.10699 D37 D6 D8 D26 D21 1 0.08719 -0.05951 0.05910 0.05859 -0.05839 RFO step: Lambda0=8.588858498D-06 Lambda=-2.06142915D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10121133 RMS(Int)= 0.03582003 Iteration 2 RMS(Cart)= 0.03510840 RMS(Int)= 0.01509177 Iteration 3 RMS(Cart)= 0.02450089 RMS(Int)= 0.00174109 Iteration 4 RMS(Cart)= 0.00160619 RMS(Int)= 0.00003219 Iteration 5 RMS(Cart)= 0.00000425 RMS(Int)= 0.00003210 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 0.00000 0.00000 0.00019 0.00019 2.05958 R2 2.05678 0.00003 0.00000 0.00011 0.00011 2.05689 R3 2.05635 -0.00024 0.00000 -0.00297 -0.00297 2.05339 R4 2.86775 0.00019 0.00000 0.00050 0.00050 2.86825 R5 2.05764 0.00002 0.00000 0.00000 0.00000 2.05764 R6 2.93476 0.00111 0.00000 -0.00344 -0.00344 2.93132 R7 2.67446 0.00115 0.00000 0.00255 0.00255 2.67702 R8 2.07232 0.00003 0.00000 0.00247 0.00247 2.07480 R9 2.84673 0.00030 0.00000 0.00135 0.00135 2.84807 R10 2.68201 0.00032 0.00000 0.00911 0.00911 2.69112 R11 2.05438 0.00001 0.00000 -0.00006 -0.00006 2.05432 R12 2.83757 0.00030 0.00000 0.00407 0.00407 2.84163 R13 2.20310 -0.00006 0.00000 0.01610 0.01610 2.21920 R14 2.06091 -0.00020 0.00000 -0.00250 -0.00250 2.05841 R15 2.05715 0.00003 0.00000 0.00011 0.00011 2.05726 R16 2.06823 0.00004 0.00000 0.00002 0.00002 2.06825 R17 2.62038 0.00149 0.00000 0.01114 0.01114 2.63152 R18 1.81653 0.00055 0.00000 0.00468 0.00468 1.82121 R19 2.69201 0.00201 0.00000 0.00337 0.00337 2.69538 A1 1.89510 0.00001 0.00000 -0.00133 -0.00133 1.89377 A2 1.89916 -0.00004 0.00000 0.00133 0.00130 1.90046 A3 1.91436 -0.00003 0.00000 0.00212 0.00211 1.91647 A4 1.88747 -0.00008 0.00000 -0.00264 -0.00263 1.88484 A5 1.91537 -0.00006 0.00000 -0.00568 -0.00568 1.90969 A6 1.95135 0.00019 0.00000 0.00600 0.00600 1.95734 A7 1.92685 0.00008 0.00000 -0.00680 -0.00676 1.92009 A8 1.96275 0.00039 0.00000 0.01914 0.01917 1.98192 A9 1.98118 -0.00068 0.00000 0.00097 0.00102 1.98220 A10 1.88352 -0.00068 0.00000 -0.00941 -0.00939 1.87413 A11 1.80313 -0.00012 0.00000 0.00696 0.00690 1.81003 A12 1.89756 0.00094 0.00000 -0.01273 -0.01279 1.88477 A13 1.87800 -0.00032 0.00000 0.00409 0.00409 1.88209 A14 1.96763 0.00179 0.00000 0.00179 0.00176 1.96940 A15 1.94495 -0.00070 0.00000 -0.00909 -0.00909 1.93586 A16 1.92768 -0.00052 0.00000 0.00190 0.00189 1.92957 A17 1.90195 0.00030 0.00000 0.00421 0.00423 1.90618 A18 1.84336 -0.00058 0.00000 -0.00289 -0.00291 1.84045 A19 1.96322 -0.00019 0.00000 -0.00534 -0.00551 1.95772 A20 2.05604 0.00050 0.00000 0.00249 0.00238 2.05842 A21 2.01930 -0.00036 0.00000 -0.01654 -0.01663 2.00266 A22 1.94495 0.00032 0.00000 0.00926 0.00926 1.95420 A23 1.94173 -0.00007 0.00000 -0.00475 -0.00474 1.93699 A24 1.92958 0.00000 0.00000 -0.00029 -0.00030 1.92928 A25 1.88928 -0.00012 0.00000 -0.00302 -0.00301 1.88627 A26 1.87543 -0.00013 0.00000 -0.00055 -0.00056 1.87487 A27 1.88025 -0.00001 0.00000 -0.00088 -0.00089 1.87936 A28 1.89926 0.00237 0.00000 0.00301 0.00301 1.90227 A29 1.74320 0.00054 0.00000 0.00397 0.00397 1.74717 A30 1.87966 0.00043 0.00000 0.02469 0.02469 1.90435 A31 1.75800 0.00034 0.00000 0.01841 0.01841 1.77640 D1 -0.98772 0.00003 0.00000 -0.01099 -0.01099 -0.99871 D2 1.11698 -0.00051 0.00000 -0.01481 -0.01483 1.10215 D3 -3.00270 0.00054 0.00000 -0.01584 -0.01580 -3.01850 D4 1.09283 -0.00001 0.00000 -0.01479 -0.01480 1.07803 D5 -3.08565 -0.00055 0.00000 -0.01861 -0.01863 -3.10429 D6 -0.92215 0.00050 0.00000 -0.01964 -0.01961 -0.94176 D7 -3.09606 -0.00003 0.00000 -0.01804 -0.01805 -3.11411 D8 -0.99135 -0.00057 0.00000 -0.02186 -0.02189 -1.01324 D9 1.17215 0.00048 0.00000 -0.02288 -0.02287 1.14929 D10 -0.66459 -0.00023 0.00000 -0.10714 -0.10716 -0.77174 D11 1.46522 0.00003 0.00000 -0.10078 -0.10079 1.36443 D12 -2.74865 0.00002 0.00000 -0.10955 -0.10955 -2.85820 D13 1.46488 -0.00034 0.00000 -0.10994 -0.10998 1.35490 D14 -2.68850 -0.00008 0.00000 -0.10358 -0.10361 -2.79211 D15 -0.61918 -0.00009 0.00000 -0.11234 -0.11237 -0.73156 D16 -2.87378 -0.00035 0.00000 -0.11260 -0.11256 -2.98633 D17 -0.74398 -0.00009 0.00000 -0.10624 -0.10619 -0.85016 D18 1.32534 -0.00010 0.00000 -0.11500 -0.11495 1.21039 D19 -1.00920 0.00022 0.00000 -0.00194 -0.00192 -1.01112 D20 -3.09620 0.00054 0.00000 0.00136 0.00133 -3.09487 D21 1.18934 0.00097 0.00000 0.01396 0.01397 1.20331 D22 2.04162 -0.00003 0.00000 0.17333 0.17334 2.21497 D23 -1.82455 -0.00026 0.00000 0.14211 0.14209 -1.68246 D24 -2.14003 0.00041 0.00000 0.18112 0.18113 -1.95890 D25 0.27698 0.00018 0.00000 0.14989 0.14988 0.42686 D26 -0.08614 0.00017 0.00000 0.18543 0.18545 0.09931 D27 2.33087 -0.00006 0.00000 0.15421 0.15420 2.48507 D28 1.10923 -0.00066 0.00000 0.00045 0.00043 1.10966 D29 -0.96055 -0.00003 0.00000 -0.00176 -0.00176 -0.96231 D30 -3.03165 0.00074 0.00000 -0.00454 -0.00453 -3.03618 D31 0.90936 0.00007 0.00000 -0.00848 -0.00851 0.90086 D32 3.01961 0.00008 0.00000 -0.00924 -0.00929 3.01033 D33 -1.17513 0.00003 0.00000 -0.01363 -0.01368 -1.18880 D34 -2.97952 -0.00008 0.00000 -0.03583 -0.03578 -3.01530 D35 -0.86927 -0.00007 0.00000 -0.03659 -0.03656 -0.90583 D36 1.21917 -0.00012 0.00000 -0.04099 -0.04095 1.17822 D37 -0.96103 -0.00044 0.00000 0.01185 0.01185 -0.94918 D38 2.09843 -0.00057 0.00000 -0.53477 -0.53477 1.56366 Item Value Threshold Converged? Maximum Force 0.002369 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.426328 0.001800 NO RMS Displacement 0.111524 0.001200 NO Predicted change in Energy=-1.093688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807354 -1.323691 1.476463 2 1 0 0.239377 -1.158611 2.391884 3 1 0 1.141534 -2.359438 1.459281 4 1 0 1.687849 -0.687074 1.489162 5 6 0 -0.073720 -1.057679 0.269522 6 1 0 -0.957346 -1.692890 0.305939 7 6 0 -0.562691 0.411097 0.170606 8 1 0 -0.887094 0.725641 1.171249 9 6 0 0.494137 1.344912 -0.360961 10 1 0 0.139256 1.926303 -1.208209 11 1 0 1.324726 0.407842 -0.941180 12 6 0 1.315621 2.118222 0.633197 13 1 0 1.751810 1.470702 1.392773 14 1 0 2.125475 2.651768 0.138593 15 1 0 0.696627 2.858424 1.149739 16 8 0 0.535227 -1.400014 -0.962871 17 8 0 1.723444 -0.685981 -1.095031 18 1 0 -3.213619 0.432323 0.312274 19 8 0 -1.657193 0.522766 -0.733608 20 8 0 -2.760252 -0.225815 -0.226344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088459 1.767943 0.000000 4 H 1.086606 1.770685 1.759589 0.000000 5 C 1.517815 2.147705 2.141716 2.174395 0.000000 6 H 2.149558 2.463486 2.485916 3.067366 1.088858 7 C 2.567446 2.835731 3.498704 2.830106 1.551187 8 H 2.676579 2.511830 3.703513 2.954177 2.157527 9 C 3.255100 3.729703 4.177872 2.996143 2.548022 10 H 4.268054 4.742086 5.146615 4.062473 3.336645 11 H 3.018423 3.839410 3.667916 2.690216 2.359916 12 C 3.579972 3.871551 4.556551 2.956503 3.485524 13 H 2.950870 3.193582 3.879025 2.160875 3.314659 14 H 4.396773 4.811826 5.274898 3.628143 4.314349 15 H 4.196320 4.229488 5.245936 3.697065 4.087063 16 O 2.455652 3.376415 2.674868 2.801657 1.416616 17 O 2.803297 3.818954 3.108631 2.584438 2.286911 18 H 4.539510 4.333478 5.298766 5.163575 3.475759 19 O 3.790490 4.024016 4.576979 4.194487 2.451828 20 O 4.102767 4.089376 4.755798 4.789710 2.855755 6 7 8 9 10 6 H 0.000000 7 C 2.144954 0.000000 8 H 2.569628 1.097935 0.000000 9 C 3.432171 1.507136 2.153825 0.000000 10 H 4.073541 2.165574 2.856011 1.087099 0.000000 11 H 3.343087 2.190530 3.074979 1.380084 1.944831 12 C 4.449500 2.579985 2.660965 1.503727 2.193501 13 H 4.304538 2.823716 2.751001 2.161747 3.094028 14 H 5.329901 3.499696 3.721816 2.149114 2.507039 15 H 4.915495 2.921301 2.656576 2.148007 2.596042 16 O 1.980765 2.402148 3.331047 2.810446 3.358775 17 O 3.187980 2.834048 3.734114 2.484871 3.057203 18 H 3.099572 2.654796 2.497317 3.877308 3.973112 19 O 2.545501 1.424081 2.064629 2.333026 2.328602 20 O 2.384556 2.322175 2.523342 3.616124 3.742033 11 12 13 14 15 11 H 0.000000 12 C 2.324682 0.000000 13 H 2.599886 1.089265 0.000000 14 H 2.615782 1.088655 1.762813 0.000000 15 H 3.282043 1.094472 1.760185 1.762592 0.000000 16 O 1.972846 3.941374 3.907703 4.489883 4.756413 17 O 1.174348 3.319133 3.292606 3.581065 4.319277 18 H 4.708325 4.843477 5.186637 5.784638 4.677322 19 O 2.991343 3.640228 4.128121 4.427411 3.813498 20 O 4.195182 4.779755 5.085117 5.681901 4.832820 16 17 18 19 20 16 O 0.000000 17 O 1.392540 0.000000 18 H 4.363176 5.254114 0.000000 19 O 2.925124 3.608379 1.877369 0.000000 20 O 3.575108 4.590196 0.963742 1.426334 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 6 0 0.900787 -1.313975 1.478263 2 1 0 0.444375 -1.082895 2.440622 3 1 0 1.167285 -2.369243 1.466799 4 1 0 1.814927 -0.735776 1.374592 5 6 0 -0.085524 -1.030454 0.359975 6 1 0 -0.997471 -1.605460 0.512730 7 6 0 -0.491493 0.463001 0.255279 8 1 0 -0.687976 0.830094 1.271202 9 6 0 0.558042 1.308592 -0.419195 10 1 0 0.151435 1.884123 -1.246975 11 1 0 1.263465 0.301333 -1.045647 12 6 0 1.526178 2.058652 0.453339 13 1 0 2.000128 1.409056 1.188114 14 1 0 2.310046 2.522251 -0.143147 15 1 0 1.011956 2.853769 1.002186 16 8 0 0.367056 -1.451218 -0.914752 17 8 0 1.575954 -0.820461 -1.197381 18 1 0 -3.106108 0.660821 0.670721 19 8 0 -1.666920 0.616217 -0.533962 20 8 0 -2.753590 -0.042409 0.113950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8047679 1.3598956 1.0764373 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 516.1605843640 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 = 516.1480583529 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999126 0.013429 -0.027429 0.028556 Ang= 4.79 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -497.815825786 A.U. after 17 cycles NFock= 17 Conv=0.87D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328824 -0.000246576 -0.000149062 2 1 0.000014208 0.000147353 0.000167343 3 1 -0.000207000 -0.000098417 0.000130093 4 1 0.000203151 -0.000401744 -0.000094741 5 6 0.000754039 0.000143740 -0.000681215 6 1 0.000054553 -0.000278740 -0.000863594 7 6 0.000433057 -0.001918812 -0.001699484 8 1 0.000077432 0.000369102 0.000607510 9 6 -0.000168421 -0.001401861 0.000127626 10 1 0.000694312 -0.000931863 -0.000909184 11 1 0.000298244 -0.001682191 0.000430948 12 6 0.000195396 -0.000526255 -0.000453349 13 1 -0.000071886 0.000275514 -0.000005070 14 1 -0.000099048 0.000122985 -0.000066233 15 1 -0.000153516 0.000039312 -0.000181241 16 8 0.001459490 0.000664602 0.000650715 17 8 -0.003891317 0.003820947 0.001280355 18 1 -0.001072192 0.000397173 -0.001333862 19 8 -0.002287376 0.000375858 0.002459288 20 8 0.004095698 0.001129873 0.000583157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004095698 RMS 0.001189728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008620927 RMS 0.001723072 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.21751 0.00082 0.00198 0.00228 0.00590 Eigenvalues --- 0.00951 0.01183 0.02361 0.03219 0.03978 Eigenvalues --- 0.04283 0.04366 0.04553 0.05571 0.05612 Eigenvalues --- 0.05651 0.06249 0.06759 0.07556 0.09703 Eigenvalues --- 0.11021 0.11842 0.12153 0.13135 0.13998 Eigenvalues --- 0.14284 0.14857 0.16096 0.17163 0.18092 Eigenvalues --- 0.19334 0.20753 0.23071 0.23846 0.25690 Eigenvalues --- 0.26867 0.27852 0.29602 0.30504 0.31097 Eigenvalues --- 0.31765 0.32527 0.32941 0.33058 0.33358 Eigenvalues --- 0.33573 0.33695 0.33844 0.34009 0.40360 Eigenvalues --- 0.48355 0.48965 0.61619 1.08859 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 0.92138 -0.15863 -0.12759 -0.10751 -0.10684 D37 D26 D6 D8 D21 1 0.08744 0.06253 -0.05957 0.05842 -0.05774 RFO step: Lambda0=3.299140384D-05 Lambda=-1.97542662D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06081279 RMS(Int)= 0.01686355 Iteration 2 RMS(Cart)= 0.02663957 RMS(Int)= 0.00216640 Iteration 3 RMS(Cart)= 0.00204401 RMS(Int)= 0.00000922 Iteration 4 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000860 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00016 0.00000 0.00015 0.00015 2.05973 R2 2.05689 0.00003 0.00000 0.00014 0.00014 2.05703 R3 2.05339 -0.00007 0.00000 0.00112 0.00112 2.05451 R4 2.86825 -0.00004 0.00000 -0.00065 -0.00065 2.86761 R5 2.05764 0.00009 0.00000 0.00028 0.00028 2.05792 R6 2.93132 -0.00242 0.00000 0.00233 0.00233 2.93365 R7 2.67702 -0.00365 0.00000 -0.00134 -0.00134 2.67568 R8 2.07480 0.00064 0.00000 -0.00069 -0.00069 2.07410 R9 2.84807 -0.00070 0.00000 -0.00142 -0.00142 2.84666 R10 2.69112 -0.00150 0.00000 -0.00586 -0.00586 2.68526 R11 2.05432 -0.00002 0.00000 0.00005 0.00005 2.05437 R12 2.84163 -0.00058 0.00000 -0.00251 -0.00251 2.83912 R13 2.21920 -0.00161 0.00000 -0.01240 -0.01240 2.20680 R14 2.05841 -0.00020 0.00000 0.00071 0.00071 2.05912 R15 2.05726 0.00002 0.00000 0.00013 0.00013 2.05739 R16 2.06825 0.00003 0.00000 0.00020 0.00020 2.06846 R17 2.63152 -0.00213 0.00000 -0.00672 -0.00672 2.62480 R18 1.82121 0.00003 0.00000 -0.00221 -0.00221 1.81900 R19 2.69538 -0.00341 0.00000 -0.00227 -0.00227 2.69311 A1 1.89377 -0.00006 0.00000 -0.00032 -0.00032 1.89345 A2 1.90046 -0.00004 0.00000 0.00025 0.00025 1.90072 A3 1.91647 0.00008 0.00000 0.00008 0.00008 1.91656 A4 1.88484 -0.00011 0.00000 0.00110 0.00110 1.88594 A5 1.90969 -0.00011 0.00000 0.00185 0.00185 1.91154 A6 1.95734 0.00023 0.00000 -0.00290 -0.00290 1.95445 A7 1.92009 -0.00152 0.00000 0.00208 0.00208 1.92218 A8 1.98192 0.00223 0.00000 -0.00389 -0.00388 1.97804 A9 1.98220 0.00175 0.00000 -0.00181 -0.00181 1.98039 A10 1.87413 0.00139 0.00000 0.00310 0.00310 1.87723 A11 1.81003 0.00140 0.00000 -0.00344 -0.00344 1.80659 A12 1.88477 -0.00535 0.00000 0.00430 0.00430 1.88907 A13 1.88209 0.00159 0.00000 0.00263 0.00263 1.88472 A14 1.96940 -0.00448 0.00000 0.00093 0.00093 1.97032 A15 1.93586 0.00168 0.00000 0.00188 0.00188 1.93774 A16 1.92957 0.00179 0.00000 0.00189 0.00188 1.93145 A17 1.90618 -0.00104 0.00000 -0.00536 -0.00536 1.90082 A18 1.84045 0.00048 0.00000 -0.00230 -0.00230 1.83815 A19 1.95772 -0.00020 0.00000 0.00243 0.00238 1.96009 A20 2.05842 0.00099 0.00000 0.00180 0.00176 2.06018 A21 2.00266 -0.00031 0.00000 0.00675 0.00672 2.00938 A22 1.95420 0.00040 0.00000 -0.00235 -0.00235 1.95186 A23 1.93699 -0.00007 0.00000 0.00162 0.00162 1.93861 A24 1.92928 -0.00040 0.00000 -0.00092 -0.00092 1.92836 A25 1.88627 0.00002 0.00000 0.00191 0.00191 1.88818 A26 1.87487 0.00003 0.00000 0.00050 0.00050 1.87536 A27 1.87936 0.00002 0.00000 -0.00069 -0.00069 1.87866 A28 1.90227 -0.00862 0.00000 -0.00271 -0.00271 1.89956 A29 1.74717 -0.00083 0.00000 -0.00020 -0.00020 1.74696 A30 1.90435 -0.00110 0.00000 -0.01632 -0.01632 1.88803 A31 1.77640 0.00026 0.00000 -0.01022 -0.01022 1.76618 D1 -0.99871 -0.00022 0.00000 -0.02363 -0.02363 -1.02234 D2 1.10215 0.00198 0.00000 -0.02078 -0.02079 1.08137 D3 -3.01850 -0.00205 0.00000 -0.01958 -0.01958 -3.03808 D4 1.07803 -0.00031 0.00000 -0.02284 -0.02285 1.05519 D5 -3.10429 0.00189 0.00000 -0.02000 -0.02000 -3.12429 D6 -0.94176 -0.00214 0.00000 -0.01880 -0.01880 -0.96055 D7 -3.11411 -0.00038 0.00000 -0.02207 -0.02207 -3.13618 D8 -1.01324 0.00182 0.00000 -0.01923 -0.01923 -1.03248 D9 1.14929 -0.00221 0.00000 -0.01803 -0.01803 1.13126 D10 -0.77174 0.00051 0.00000 0.05452 0.05452 -0.71722 D11 1.36443 0.00100 0.00000 0.05936 0.05936 1.42379 D12 -2.85820 -0.00020 0.00000 0.05833 0.05833 -2.79987 D13 1.35490 0.00100 0.00000 0.05686 0.05686 1.41176 D14 -2.79211 0.00148 0.00000 0.06170 0.06170 -2.73042 D15 -0.73156 0.00029 0.00000 0.06067 0.06067 -0.67089 D16 -2.98633 0.00079 0.00000 0.05636 0.05637 -2.92997 D17 -0.85016 0.00128 0.00000 0.06120 0.06120 -0.78896 D18 1.21039 0.00008 0.00000 0.06017 0.06017 1.27057 D19 -1.01112 -0.00218 0.00000 -0.00874 -0.00874 -1.01986 D20 -3.09487 -0.00216 0.00000 -0.00812 -0.00813 -3.10300 D21 1.20331 -0.00219 0.00000 -0.01179 -0.01179 1.19152 D22 2.21497 -0.00097 0.00000 -0.09308 -0.09308 2.12189 D23 -1.68246 -0.00056 0.00000 -0.07714 -0.07714 -1.75960 D24 -1.95890 -0.00072 0.00000 -0.08771 -0.08770 -2.04660 D25 0.42686 -0.00032 0.00000 -0.07177 -0.07177 0.35509 D26 0.09931 -0.00076 0.00000 -0.09440 -0.09440 0.00491 D27 2.48507 -0.00035 0.00000 -0.07847 -0.07847 2.40660 D28 1.10966 0.00233 0.00000 0.00903 0.00903 1.11870 D29 -0.96231 0.00001 0.00000 0.00802 0.00803 -0.95428 D30 -3.03618 -0.00184 0.00000 0.00979 0.00978 -3.02640 D31 0.90086 -0.00033 0.00000 -0.00664 -0.00665 0.89420 D32 3.01033 -0.00008 0.00000 -0.00467 -0.00469 3.00564 D33 -1.18880 -0.00036 0.00000 -0.00510 -0.00511 -1.19391 D34 -3.01530 0.00015 0.00000 0.00783 0.00784 -3.00746 D35 -0.90583 0.00040 0.00000 0.00979 0.00980 -0.89603 D36 1.17822 0.00012 0.00000 0.00937 0.00938 1.18760 D37 -0.94918 0.00133 0.00000 -0.00825 -0.00825 -0.95743 D38 1.56366 0.00312 0.00000 0.35310 0.35310 1.91676 Item Value Threshold Converged? Maximum Force 0.008621 0.000450 NO RMS Force 0.001723 0.000300 NO Maximum Displacement 0.255634 0.001800 NO RMS Displacement 0.069903 0.001200 NO Predicted change in Energy=-1.172528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801083 -1.380182 1.469846 2 1 0 0.225320 -1.220586 2.381461 3 1 0 1.116019 -2.421685 1.438405 4 1 0 1.692935 -0.759310 1.503307 5 6 0 -0.059208 -1.073722 0.257944 6 1 0 -0.944977 -1.707238 0.257183 7 6 0 -0.538666 0.401726 0.201485 8 1 0 -0.824126 0.704426 1.217133 9 6 0 0.502601 1.335194 -0.358514 10 1 0 0.149872 1.866228 -1.239095 11 1 0 1.348397 0.419914 -0.898537 12 6 0 1.302379 2.162352 0.607591 13 1 0 1.740607 1.552518 1.397130 14 1 0 2.107772 2.689196 0.098578 15 1 0 0.666266 2.912881 1.087356 16 8 0 0.569501 -1.382697 -0.972525 17 8 0 1.753728 -0.662653 -1.064307 18 1 0 -3.330108 0.505863 0.192858 19 8 0 -1.665078 0.539355 -0.653753 20 8 0 -2.743794 -0.202774 -0.091069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089961 0.000000 3 H 1.088532 1.767863 0.000000 4 H 1.087199 1.771390 1.760834 0.000000 5 C 1.517473 2.147522 2.142815 2.172508 0.000000 6 H 2.150871 2.473658 2.480611 3.067568 1.089004 7 C 2.564930 2.822741 3.498515 2.832453 1.552422 8 H 2.655326 2.482472 3.685878 2.925750 2.160313 9 C 3.287135 3.757174 4.209434 3.044703 2.549220 10 H 4.278039 4.758418 5.146713 4.098202 3.305775 11 H 3.024754 3.835483 3.686460 2.697801 2.355791 12 C 3.680263 3.968746 4.662444 3.080739 3.528222 13 H 3.080377 3.309850 4.023196 2.314756 3.381452 14 H 4.488614 4.903221 5.375855 3.746672 4.345199 15 H 4.312176 4.353698 5.364989 3.835629 4.136089 16 O 2.453327 3.375495 2.681560 2.789347 1.415908 17 O 2.800770 3.810596 3.124810 2.570152 2.281242 18 H 4.717478 4.517929 5.467173 5.343117 3.632920 19 O 3.778392 3.985414 4.569397 4.197105 2.451944 20 O 4.048320 3.995620 4.707548 4.747244 2.843828 6 7 8 9 10 6 H 0.000000 7 C 2.148469 0.000000 8 H 2.598505 1.097568 0.000000 9 C 3.425048 1.506385 2.154236 0.000000 10 H 4.025817 2.166592 2.886436 1.087124 0.000000 11 H 3.334671 2.184351 3.045795 1.358210 1.908996 12 C 4.488555 2.579569 2.649362 1.502397 2.196864 13 H 4.374683 2.819393 2.707308 2.159207 3.094920 14 H 5.354724 3.499535 3.713018 2.149147 2.509984 15 H 4.962941 2.922760 2.667468 2.146258 2.602790 16 O 1.977663 2.406346 3.330597 2.787187 3.286740 17 O 3.181274 2.826696 3.703945 2.460662 2.999692 18 H 3.254351 2.793397 2.714500 3.959982 4.001417 19 O 2.528938 1.420978 2.057830 2.327951 2.323201 20 O 2.370744 2.305123 2.493898 3.602214 3.737919 11 12 13 14 15 11 H 0.000000 12 C 2.303613 0.000000 13 H 2.589731 1.089639 0.000000 14 H 2.592399 1.088722 1.764393 0.000000 15 H 3.259441 1.094581 1.760896 1.762287 0.000000 16 O 1.965085 3.949842 3.949967 4.482617 4.764919 17 O 1.167787 3.313551 3.311470 3.565466 4.312386 18 H 4.804887 4.937196 5.315817 5.860577 4.750249 19 O 3.025759 3.609836 4.102598 4.407065 3.755030 20 O 4.217318 4.738509 5.040400 5.651296 4.767022 16 17 18 19 20 16 O 0.000000 17 O 1.388985 0.000000 18 H 4.486839 5.365751 0.000000 19 O 2.964666 3.647138 1.868206 0.000000 20 O 3.625894 4.624542 0.962572 1.425130 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 6 0 0.854237 -1.373744 1.469396 2 1 0 0.340744 -1.178143 2.410715 3 1 0 1.132058 -2.425812 1.439900 4 1 0 1.766511 -0.783255 1.436510 5 6 0 -0.067768 -1.059899 0.305724 6 1 0 -0.972397 -1.662641 0.371129 7 6 0 -0.500726 0.429837 0.248725 8 1 0 -0.713539 0.760373 1.273474 9 6 0 0.534741 1.316883 -0.391707 10 1 0 0.146710 1.843732 -1.259867 11 1 0 1.315295 0.363616 -0.963328 12 6 0 1.418872 2.133454 0.507582 13 1 0 1.884037 1.523300 1.281304 14 1 0 2.208697 2.623172 -0.059575 15 1 0 0.838373 2.913832 1.009716 16 8 0 0.474157 -1.412323 -0.954003 17 8 0 1.673741 -0.734999 -1.131514 18 1 0 -3.282523 0.629272 0.406502 19 8 0 -1.672038 0.590507 -0.539559 20 8 0 -2.738373 -0.104015 0.101976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7934053 1.3665371 1.0674183 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 516.0114199423 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.9990705651 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 -0.010904 0.015214 -0.015160 Ang= -2.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -497.816824055 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202170 0.000006564 0.000106827 2 1 0.000014482 0.000058013 -0.000015053 3 1 -0.000020348 -0.000001047 0.000031458 4 1 0.000091069 0.000177932 -0.000038772 5 6 -0.000074868 0.000149286 0.000020359 6 1 0.000041941 -0.000029400 -0.000211534 7 6 -0.000148513 -0.000016277 0.000111388 8 1 0.000411610 -0.000168712 0.000007634 9 6 0.000029225 0.000212701 0.000291924 10 1 0.000138464 -0.000241895 -0.000214340 11 1 0.000077117 0.000043746 -0.000144964 12 6 -0.000190601 0.000153306 -0.000036252 13 1 0.000021044 -0.000209119 0.000070383 14 1 0.000004945 0.000002892 0.000010518 15 1 0.000016874 -0.000019393 0.000026762 16 8 0.000216707 0.000071140 -0.000002483 17 8 0.000043870 -0.000294375 -0.000107118 18 1 0.000122631 -0.000054750 -0.000244932 19 8 -0.000682882 0.000116267 0.000237093 20 8 0.000089403 0.000043121 0.000101102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682882 RMS 0.000162747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086879 RMS 0.000221808 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.21724 0.00097 0.00198 0.00228 0.00649 Eigenvalues --- 0.00952 0.01190 0.02363 0.03220 0.03981 Eigenvalues --- 0.04287 0.04375 0.04555 0.05571 0.05613 Eigenvalues --- 0.05654 0.06251 0.06763 0.07557 0.09705 Eigenvalues --- 0.11042 0.11842 0.12154 0.13140 0.13998 Eigenvalues --- 0.14288 0.14866 0.16105 0.17179 0.18100 Eigenvalues --- 0.19338 0.20754 0.23090 0.23860 0.25702 Eigenvalues --- 0.26878 0.27858 0.29610 0.30505 0.31097 Eigenvalues --- 0.31766 0.32525 0.32943 0.33058 0.33358 Eigenvalues --- 0.33573 0.33698 0.33842 0.34012 0.40384 Eigenvalues --- 0.48388 0.48965 0.61633 1.09006 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92161 0.15804 0.12731 0.10731 0.10678 D37 D26 D8 D6 D30 1 -0.08737 -0.06267 -0.05900 0.05888 0.05793 RFO step: Lambda0=6.349938029D-07 Lambda=-5.90819889D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01318619 RMS(Int)= 0.00009709 Iteration 2 RMS(Cart)= 0.00013285 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05973 -0.00001 0.00000 -0.00016 -0.00016 2.05957 R2 2.05703 -0.00001 0.00000 -0.00014 -0.00014 2.05689 R3 2.05451 0.00017 0.00000 0.00091 0.00091 2.05542 R4 2.86761 -0.00005 0.00000 0.00012 0.00012 2.86773 R5 2.05792 -0.00002 0.00000 -0.00016 -0.00016 2.05776 R6 2.93365 -0.00013 0.00000 -0.00004 -0.00004 2.93361 R7 2.67568 0.00041 0.00000 0.00036 0.00036 2.67604 R8 2.07410 -0.00015 0.00000 -0.00099 -0.00099 2.07311 R9 2.84666 -0.00011 0.00000 0.00042 0.00042 2.84708 R10 2.68526 0.00033 0.00000 -0.00029 -0.00029 2.68497 R11 2.05437 0.00001 0.00000 0.00009 0.00009 2.05445 R12 2.83912 -0.00007 0.00000 -0.00027 -0.00027 2.83885 R13 2.20680 -0.00001 0.00000 0.00306 0.00306 2.20986 R14 2.05912 0.00018 0.00000 0.00098 0.00098 2.06009 R15 2.05739 0.00000 0.00000 -0.00010 -0.00010 2.05728 R16 2.06846 -0.00001 0.00000 -0.00016 -0.00016 2.06830 R17 2.62480 -0.00001 0.00000 -0.00098 -0.00098 2.62382 R18 1.81900 -0.00019 0.00000 -0.00076 -0.00076 1.81824 R19 2.69311 -0.00021 0.00000 0.00081 0.00081 2.69392 A1 1.89345 0.00000 0.00000 0.00081 0.00081 1.89426 A2 1.90072 0.00002 0.00000 -0.00081 -0.00082 1.89990 A3 1.91656 -0.00001 0.00000 -0.00103 -0.00104 1.91552 A4 1.88594 0.00006 0.00000 0.00087 0.00087 1.88681 A5 1.91154 0.00007 0.00000 0.00224 0.00224 1.91378 A6 1.95445 -0.00014 0.00000 -0.00197 -0.00197 1.95248 A7 1.92218 0.00030 0.00000 0.00246 0.00247 1.92464 A8 1.97804 -0.00071 0.00000 -0.00738 -0.00738 1.97066 A9 1.98039 0.00000 0.00000 0.00096 0.00096 1.98135 A10 1.87723 0.00004 0.00000 0.00276 0.00276 1.87999 A11 1.80659 -0.00029 0.00000 -0.00191 -0.00192 1.80467 A12 1.88907 0.00071 0.00000 0.00377 0.00377 1.89284 A13 1.88472 -0.00013 0.00000 -0.00441 -0.00442 1.88030 A14 1.97032 -0.00013 0.00000 -0.00229 -0.00231 1.96802 A15 1.93774 0.00007 0.00000 0.00392 0.00393 1.94167 A16 1.93145 -0.00007 0.00000 -0.00247 -0.00248 1.92896 A17 1.90082 0.00003 0.00000 0.00181 0.00182 1.90264 A18 1.83815 0.00024 0.00000 0.00379 0.00379 1.84194 A19 1.96009 0.00018 0.00000 0.00158 0.00158 1.96168 A20 2.06018 -0.00049 0.00000 -0.00359 -0.00359 2.05659 A21 2.00938 0.00028 0.00000 0.00433 0.00433 2.01371 A22 1.95186 -0.00022 0.00000 -0.00351 -0.00351 1.94834 A23 1.93861 0.00006 0.00000 0.00159 0.00159 1.94020 A24 1.92836 0.00007 0.00000 0.00090 0.00090 1.92926 A25 1.88818 0.00006 0.00000 0.00023 0.00023 1.88841 A26 1.87536 0.00005 0.00000 -0.00012 -0.00012 1.87525 A27 1.87866 0.00000 0.00000 0.00100 0.00100 1.87967 A28 1.89956 0.00109 0.00000 0.00119 0.00119 1.90075 A29 1.74696 0.00022 0.00000 -0.00168 -0.00168 1.74528 A30 1.88803 0.00009 0.00000 -0.00157 -0.00157 1.88646 A31 1.76618 -0.00023 0.00000 -0.00314 -0.00314 1.76305 D1 -1.02234 -0.00002 0.00000 0.00742 0.00742 -1.01492 D2 1.08137 -0.00025 0.00000 0.00771 0.00771 1.08908 D3 -3.03808 0.00014 0.00000 0.00761 0.00761 -3.03046 D4 1.05519 0.00001 0.00000 0.00915 0.00915 1.06433 D5 -3.12429 -0.00021 0.00000 0.00944 0.00944 -3.11486 D6 -0.96055 0.00018 0.00000 0.00934 0.00934 -0.95122 D7 -3.13618 0.00005 0.00000 0.01047 0.01047 -3.12571 D8 -1.03248 -0.00018 0.00000 0.01076 0.01076 -1.02172 D9 1.13126 0.00021 0.00000 0.01066 0.01066 1.14192 D10 -0.71722 0.00014 0.00000 0.01892 0.01891 -0.69831 D11 1.42379 -0.00012 0.00000 0.01116 0.01116 1.43495 D12 -2.79987 0.00014 0.00000 0.01714 0.01714 -2.78273 D13 1.41176 0.00009 0.00000 0.01924 0.01923 1.43099 D14 -2.73042 -0.00018 0.00000 0.01148 0.01148 -2.71893 D15 -0.67089 0.00009 0.00000 0.01746 0.01746 -0.65343 D16 -2.92997 0.00010 0.00000 0.02011 0.02011 -2.90986 D17 -0.78896 -0.00016 0.00000 0.01235 0.01236 -0.77660 D18 1.27057 0.00011 0.00000 0.01834 0.01834 1.28891 D19 -1.01986 0.00031 0.00000 0.00622 0.00622 -1.01364 D20 -3.10300 0.00013 0.00000 0.00396 0.00395 -3.09904 D21 1.19152 -0.00006 0.00000 0.00019 0.00019 1.19171 D22 2.12189 0.00002 0.00000 -0.02413 -0.02414 2.09776 D23 -1.75960 0.00012 0.00000 -0.01933 -0.01933 -1.77893 D24 -2.04660 -0.00028 0.00000 -0.03319 -0.03318 -2.07978 D25 0.35509 -0.00018 0.00000 -0.02838 -0.02838 0.32671 D26 0.00491 -0.00015 0.00000 -0.03014 -0.03014 -0.02523 D27 2.40660 -0.00005 0.00000 -0.02534 -0.02534 2.38126 D28 1.11870 -0.00008 0.00000 -0.00723 -0.00724 1.11146 D29 -0.95428 0.00002 0.00000 -0.00531 -0.00531 -0.95960 D30 -3.02640 -0.00004 0.00000 -0.00539 -0.00538 -3.03177 D31 0.89420 -0.00002 0.00000 0.00641 0.00642 0.90062 D32 3.00564 -0.00005 0.00000 0.00539 0.00539 3.01103 D33 -1.19391 0.00002 0.00000 0.00826 0.00826 -1.18565 D34 -3.00746 0.00004 0.00000 0.01010 0.01011 -2.99736 D35 -0.89603 0.00000 0.00000 0.00908 0.00908 -0.88695 D36 1.18760 0.00007 0.00000 0.01195 0.01195 1.19956 D37 -0.95743 -0.00030 0.00000 0.00013 0.00013 -0.95730 D38 1.91676 0.00029 0.00000 0.04176 0.04176 1.95853 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.046729 0.001800 NO RMS Displacement 0.013187 0.001200 NO Predicted change in Energy=-2.953022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794751 -1.382674 1.466905 2 1 0 0.210486 -1.232035 2.374522 3 1 0 1.120201 -2.420795 1.433266 4 1 0 1.679970 -0.752135 1.509978 5 6 0 -0.059138 -1.075857 0.250491 6 1 0 -0.944725 -1.709418 0.241619 7 6 0 -0.534517 0.401196 0.202808 8 1 0 -0.803231 0.698862 1.223931 9 6 0 0.508030 1.331096 -0.361334 10 1 0 0.162239 1.849388 -1.252254 11 1 0 1.359974 0.416955 -0.892280 12 6 0 1.298003 2.167763 0.604431 13 1 0 1.735210 1.560985 1.397595 14 1 0 2.103371 2.697320 0.098318 15 1 0 0.655325 2.915424 1.079709 16 8 0 0.575850 -1.382204 -0.977628 17 8 0 1.763451 -0.667667 -1.060551 18 1 0 -3.340462 0.510155 0.196103 19 8 0 -1.671080 0.549507 -0.636814 20 8 0 -2.743187 -0.197061 -0.066340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089875 0.000000 3 H 1.088459 1.768246 0.000000 4 H 1.087680 1.771193 1.761718 0.000000 5 C 1.517539 2.146764 2.144447 2.171543 0.000000 6 H 2.152641 2.472181 2.487970 3.068248 1.088918 7 C 2.558727 2.817590 3.495104 2.818300 1.552400 8 H 2.635408 2.465734 3.670922 2.890243 2.156592 9 C 3.284693 3.760729 4.203811 3.035639 2.547436 10 H 4.270845 4.759307 5.134605 4.086729 3.296105 11 H 3.020578 3.835686 3.676749 2.690727 2.355481 12 C 3.688187 3.984287 4.666202 3.080863 3.533861 13 H 3.091018 3.328683 4.029154 2.316507 3.389465 14 H 4.497985 4.919751 5.379945 3.751106 4.351606 15 H 4.317755 4.367589 5.368085 3.832234 4.138645 16 O 2.454314 3.375345 2.680933 2.793609 1.416099 17 O 2.799580 3.811816 3.115502 2.573271 2.281947 18 H 4.722047 4.515525 5.478919 5.340823 3.644926 19 O 3.773497 3.972698 4.571561 4.187186 2.455092 20 O 4.034046 3.969026 4.703146 4.728341 2.841969 6 7 8 9 10 6 H 0.000000 7 C 2.150458 0.000000 8 H 2.604759 1.097044 0.000000 9 C 3.423269 1.506610 2.152252 0.000000 10 H 4.015237 2.167933 2.896090 1.087169 0.000000 11 H 3.334490 2.188278 3.039289 1.357706 1.901582 12 C 4.493773 2.576856 2.637544 1.502255 2.199683 13 H 4.383363 2.815011 2.686466 2.157001 3.095015 14 H 5.360109 3.498793 3.702591 2.150108 2.512176 15 H 4.965050 2.916508 2.657317 2.146718 2.611057 16 O 1.976305 2.409743 3.328598 2.783238 3.269507 17 O 3.180426 2.831820 3.697854 2.461715 2.989347 18 H 3.266211 2.808068 2.744008 3.974364 4.019975 19 O 2.530214 1.420823 2.058602 2.331370 2.330131 20 O 2.369922 2.304035 2.496179 3.604538 3.746444 11 12 13 14 15 11 H 0.000000 12 C 2.304194 0.000000 13 H 2.587109 1.090155 0.000000 14 H 2.594993 1.088668 1.764914 0.000000 15 H 3.260002 1.094496 1.761167 1.762820 0.000000 16 O 1.964461 3.953059 3.955776 4.487036 4.765350 17 O 1.169408 3.320914 3.318158 3.575145 4.318240 18 H 4.825698 4.942647 5.320740 5.867587 4.746830 19 O 3.044686 3.602068 4.094474 4.404543 3.735796 20 O 4.230262 4.730068 5.028904 5.647449 4.748777 16 17 18 19 20 16 O 0.000000 17 O 1.388465 0.000000 18 H 4.505127 5.386685 0.000000 19 O 2.982676 3.668388 1.866049 0.000000 20 O 3.640195 4.638935 0.962169 1.425559 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 6 0 0.844275 -1.365584 1.475989 2 1 0 0.310280 -1.181646 2.408107 3 1 0 1.142834 -2.411948 1.448989 4 1 0 1.745284 -0.756484 1.460940 5 6 0 -0.062343 -1.062976 0.297262 6 1 0 -0.962066 -1.674377 0.346546 7 6 0 -0.504261 0.424128 0.240891 8 1 0 -0.713975 0.749530 1.267360 9 6 0 0.530323 1.315907 -0.394907 10 1 0 0.152459 1.824013 -1.278640 11 1 0 1.332421 0.370041 -0.947483 12 6 0 1.387676 2.152563 0.511582 13 1 0 1.849779 1.551715 1.295088 14 1 0 2.178857 2.651311 -0.045628 15 1 0 0.787751 2.925680 1.001788 16 8 0 0.502427 -1.410458 -0.953988 17 8 0 1.700990 -0.727537 -1.111787 18 1 0 -3.303588 0.602633 0.371866 19 8 0 -1.677878 0.583168 -0.544009 20 8 0 -2.737298 -0.124510 0.095555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7926535 1.3656328 1.0649003 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.8445823494 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.8322361154 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000849 0.003924 -0.004387 Ang= 0.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.816851599 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059899 -0.000017478 -0.000024394 2 1 0.000000820 -0.000014854 0.000009077 3 1 -0.000003439 -0.000007049 -0.000008385 4 1 -0.000038594 -0.000110616 0.000020297 5 6 0.000014978 -0.000062904 -0.000039649 6 1 -0.000014012 0.000002780 0.000018147 7 6 0.000080945 -0.000067825 -0.000048000 8 1 -0.000095871 0.000046844 0.000024014 9 6 0.000001574 -0.000056673 -0.000144975 10 1 -0.000029836 0.000042537 0.000034460 11 1 -0.000122413 0.000079364 0.000108165 12 6 0.000039711 -0.000019273 0.000009159 13 1 -0.000009763 0.000125609 -0.000041787 14 1 -0.000002490 0.000004699 -0.000007470 15 1 -0.000005434 0.000013356 -0.000006173 16 8 -0.000008352 0.000057187 0.000018008 17 8 -0.000009781 -0.000055677 0.000036864 18 1 -0.000092709 0.000021173 0.000008766 19 8 0.000132999 0.000005095 0.000010124 20 8 0.000101768 0.000013704 0.000023752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144975 RMS 0.000054485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576808 RMS 0.000121717 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21703 -0.00013 0.00189 0.00231 0.00563 Eigenvalues --- 0.00953 0.01195 0.02371 0.03221 0.03986 Eigenvalues --- 0.04287 0.04384 0.04554 0.05573 0.05612 Eigenvalues --- 0.05656 0.06251 0.06765 0.07558 0.09705 Eigenvalues --- 0.11055 0.11842 0.12155 0.13143 0.13998 Eigenvalues --- 0.14290 0.14873 0.16114 0.17199 0.18104 Eigenvalues --- 0.19341 0.20754 0.23110 0.23866 0.25717 Eigenvalues --- 0.26887 0.27862 0.29612 0.30506 0.31098 Eigenvalues --- 0.31765 0.32523 0.32944 0.33058 0.33358 Eigenvalues --- 0.33573 0.33701 0.33838 0.34016 0.40415 Eigenvalues --- 0.48401 0.48962 0.61640 1.09083 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92192 0.15739 0.12676 0.10719 0.10668 D37 D8 D26 D30 D2 1 -0.08709 -0.06023 -0.05847 0.05844 -0.05830 RFO step: Lambda0=4.417998875D-07 Lambda=-1.87579136D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16496053 RMS(Int)= 0.01072250 Iteration 2 RMS(Cart)= 0.01888929 RMS(Int)= 0.00011695 Iteration 3 RMS(Cart)= 0.00020870 RMS(Int)= 0.00001511 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 0.00000 0.00000 -0.00025 -0.00025 2.05931 R2 2.05689 0.00001 0.00000 0.00002 0.00002 2.05691 R3 2.05542 -0.00010 0.00000 -0.00028 -0.00028 2.05513 R4 2.86773 0.00003 0.00000 0.00013 0.00013 2.86786 R5 2.05776 0.00001 0.00000 -0.00031 -0.00031 2.05744 R6 2.93361 0.00009 0.00000 0.00336 0.00336 2.93697 R7 2.67604 -0.00022 0.00000 -0.00143 -0.00143 2.67461 R8 2.07311 0.00006 0.00000 -0.00145 -0.00145 2.07166 R9 2.84708 0.00012 0.00000 0.00318 0.00318 2.85026 R10 2.68497 -0.00013 0.00000 0.00600 0.00600 2.69096 R11 2.05445 0.00000 0.00000 0.00064 0.00064 2.05509 R12 2.83885 0.00005 0.00000 -0.00224 -0.00224 2.83661 R13 2.20986 0.00013 0.00000 -0.01229 -0.01229 2.19757 R14 2.06009 -0.00010 0.00000 -0.00085 -0.00085 2.05924 R15 2.05728 0.00000 0.00000 -0.00019 -0.00019 2.05710 R16 2.06830 0.00001 0.00000 0.00066 0.00066 2.06895 R17 2.62382 -0.00011 0.00000 -0.00015 -0.00015 2.62367 R18 1.81824 0.00008 0.00000 0.00044 0.00044 1.81867 R19 2.69392 -0.00001 0.00000 -0.00316 -0.00316 2.69075 A1 1.89426 0.00000 0.00000 0.00172 0.00171 1.89596 A2 1.89990 -0.00002 0.00000 -0.00182 -0.00181 1.89809 A3 1.91552 0.00001 0.00000 -0.00474 -0.00474 1.91078 A4 1.88681 -0.00003 0.00000 0.00031 0.00030 1.88711 A5 1.91378 -0.00004 0.00000 -0.00209 -0.00210 1.91169 A6 1.95248 0.00009 0.00000 0.00661 0.00661 1.95909 A7 1.92464 -0.00016 0.00000 -0.00218 -0.00219 1.92246 A8 1.97066 0.00040 0.00000 -0.00208 -0.00208 1.96858 A9 1.98135 -0.00002 0.00000 -0.00253 -0.00252 1.97883 A10 1.87999 -0.00005 0.00000 -0.00091 -0.00092 1.87907 A11 1.80467 0.00014 0.00000 0.00330 0.00330 1.80796 A12 1.89284 -0.00035 0.00000 0.00495 0.00495 1.89779 A13 1.88030 0.00004 0.00000 0.00423 0.00419 1.88448 A14 1.96802 0.00017 0.00000 0.01197 0.01194 1.97996 A15 1.94167 -0.00009 0.00000 -0.00277 -0.00273 1.93894 A16 1.92896 0.00003 0.00000 0.00030 0.00021 1.92917 A17 1.90264 0.00000 0.00000 -0.00306 -0.00307 1.89956 A18 1.84194 -0.00016 0.00000 -0.01130 -0.01129 1.83066 A19 1.96168 -0.00010 0.00000 -0.01171 -0.01170 1.94998 A20 2.05659 0.00027 0.00000 0.01505 0.01507 2.07166 A21 2.01371 -0.00016 0.00000 -0.00389 -0.00386 2.00984 A22 1.94834 0.00013 0.00000 0.00539 0.00539 1.95373 A23 1.94020 -0.00003 0.00000 -0.00036 -0.00036 1.93984 A24 1.92926 -0.00003 0.00000 -0.00285 -0.00285 1.92642 A25 1.88841 -0.00004 0.00000 0.00019 0.00019 1.88860 A26 1.87525 -0.00004 0.00000 -0.00171 -0.00170 1.87354 A27 1.87967 0.00000 0.00000 -0.00087 -0.00087 1.87879 A28 1.90075 -0.00058 0.00000 -0.00858 -0.00858 1.89218 A29 1.74528 -0.00021 0.00000 -0.01042 -0.01042 1.73486 A30 1.88646 -0.00007 0.00000 0.00423 0.00423 1.89070 A31 1.76305 0.00009 0.00000 0.00769 0.00769 1.77074 D1 -1.01492 0.00000 0.00000 0.12687 0.12687 -0.88805 D2 1.08908 0.00010 0.00000 0.12275 0.12274 1.21182 D3 -3.03046 -0.00006 0.00000 0.12574 0.12573 -2.90473 D4 1.06433 -0.00002 0.00000 0.12481 0.12481 1.18915 D5 -3.11486 0.00008 0.00000 0.12068 0.12069 -2.99417 D6 -0.95122 -0.00009 0.00000 0.12367 0.12368 -0.82754 D7 -3.12571 -0.00004 0.00000 0.12805 0.12805 -2.99766 D8 -1.02172 0.00006 0.00000 0.12392 0.12392 -0.89779 D9 1.14192 -0.00010 0.00000 0.12691 0.12691 1.26884 D10 -0.69831 -0.00003 0.00000 0.11826 0.11824 -0.58007 D11 1.43495 0.00013 0.00000 0.12928 0.12930 1.56425 D12 -2.78273 -0.00002 0.00000 0.12098 0.12098 -2.66175 D13 1.43099 -0.00001 0.00000 0.11354 0.11352 1.54451 D14 -2.71893 0.00016 0.00000 0.12455 0.12457 -2.59436 D15 -0.65343 0.00001 0.00000 0.11626 0.11626 -0.53717 D16 -2.90986 -0.00003 0.00000 0.11925 0.11923 -2.79063 D17 -0.77660 0.00014 0.00000 0.13027 0.13029 -0.64631 D18 1.28891 -0.00001 0.00000 0.12197 0.12197 1.41088 D19 -1.01364 -0.00016 0.00000 0.00812 0.00812 -1.00553 D20 -3.09904 -0.00005 0.00000 0.00998 0.00998 -3.08906 D21 1.19171 0.00008 0.00000 0.00742 0.00741 1.19912 D22 2.09776 -0.00010 0.00000 -0.22805 -0.22806 1.86970 D23 -1.77893 -0.00016 0.00000 -0.23097 -0.23100 -2.00994 D24 -2.07978 0.00008 0.00000 -0.21423 -0.21422 -2.29401 D25 0.32671 0.00002 0.00000 -0.21715 -0.21717 0.10955 D26 -0.02523 0.00001 0.00000 -0.22413 -0.22410 -0.24933 D27 2.38126 -0.00005 0.00000 -0.22705 -0.22704 2.15422 D28 1.11146 0.00000 0.00000 -0.00643 -0.00645 1.10501 D29 -0.95960 0.00000 0.00000 -0.00803 -0.00802 -0.96761 D30 -3.03177 0.00005 0.00000 -0.00067 -0.00067 -3.03244 D31 0.90062 0.00001 0.00000 0.04852 0.04851 0.94913 D32 3.01103 0.00003 0.00000 0.05223 0.05222 3.06325 D33 -1.18565 -0.00001 0.00000 0.04903 0.04903 -1.13662 D34 -2.99736 -0.00002 0.00000 0.04266 0.04266 -2.95470 D35 -0.88695 0.00000 0.00000 0.04637 0.04638 -0.84057 D36 1.19956 -0.00004 0.00000 0.04317 0.04318 1.24274 D37 -0.95730 0.00018 0.00000 -0.03369 -0.03369 -0.99100 D38 1.95853 0.00006 0.00000 -0.15586 -0.15586 1.80267 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.556924 0.001800 NO RMS Displacement 0.176801 0.001200 NO Predicted change in Energy=-1.231399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702826 -1.524503 1.445378 2 1 0 0.026919 -1.526746 2.300178 3 1 0 1.096151 -2.530415 1.310442 4 1 0 1.537168 -0.861145 1.661134 5 6 0 -0.057180 -1.105647 0.200355 6 1 0 -0.964181 -1.699027 0.097256 7 6 0 -0.473363 0.391581 0.224249 8 1 0 -0.680881 0.668439 1.264492 9 6 0 0.562460 1.311903 -0.371589 10 1 0 0.253139 1.690981 -1.342821 11 1 0 1.485004 0.383803 -0.767585 12 6 0 1.233896 2.315101 0.520586 13 1 0 1.686313 1.845221 1.393504 14 1 0 2.010904 2.858325 -0.014342 15 1 0 0.506885 3.048340 0.884589 16 8 0 0.646661 -1.362729 -1.000358 17 8 0 1.865751 -0.700677 -0.944449 18 1 0 -3.203511 0.584246 0.483873 19 8 0 -1.646782 0.609765 -0.552443 20 8 0 -2.717657 -0.118009 0.040028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089742 0.000000 3 H 1.088472 1.769233 0.000000 4 H 1.087530 1.769818 1.761801 0.000000 5 C 1.517608 2.143281 2.142996 2.176145 0.000000 6 H 2.151000 2.421739 2.531401 3.066677 1.088751 7 C 2.558506 2.870495 3.490165 2.770595 1.554178 8 H 2.599299 2.528332 3.659592 2.723361 2.160733 9 C 3.371390 3.934853 4.228175 3.131159 2.560394 10 H 4.279674 4.865838 5.056744 4.145579 3.209177 11 H 3.025003 3.897099 3.600287 2.729706 2.352382 12 C 3.984951 4.402673 4.911402 3.388416 3.670278 13 H 3.510695 3.865981 4.416037 2.723654 3.629187 14 H 4.801149 5.340603 5.624086 4.106836 4.476174 15 H 4.611265 4.813073 5.625930 4.116865 4.247581 16 O 2.451724 3.362219 2.627799 2.850988 1.415343 17 O 2.782510 3.819856 3.004124 2.631118 2.274257 18 H 4.542111 4.265082 5.373213 5.094029 3.582668 19 O 3.750606 3.937436 4.566700 4.147414 2.456863 20 O 3.956379 3.824332 4.688154 4.613434 2.842405 6 7 8 9 10 6 H 0.000000 7 C 2.151203 0.000000 8 H 2.654730 1.096274 0.000000 9 C 3.408246 1.508292 2.153300 0.000000 10 H 3.879155 2.161470 2.952298 1.087507 0.000000 11 H 3.329360 2.195222 2.983523 1.367213 1.886028 12 C 4.596082 2.588914 2.632729 1.501069 2.196291 13 H 4.611624 2.853844 2.646709 2.159405 3.092774 14 H 5.443624 3.509036 3.698205 2.148729 2.493448 15 H 5.032039 2.907799 2.686828 2.143895 2.620718 16 O 1.978046 2.414896 3.319270 2.748836 3.097949 17 O 3.176534 2.833786 3.638576 2.465201 2.911915 18 H 3.221398 2.749223 2.641990 3.929864 4.063263 19 O 2.493707 1.423997 2.058558 2.325178 2.324527 20 O 2.361688 2.308782 2.503252 3.601839 3.743040 11 12 13 14 15 11 H 0.000000 12 C 2.335027 0.000000 13 H 2.616597 1.089704 0.000000 14 H 2.639547 1.088569 1.764587 0.000000 15 H 3.284228 1.094844 1.759983 1.762457 0.000000 16 O 1.951250 4.023003 4.135505 4.544303 4.798968 17 O 1.162904 3.411816 3.461188 3.681395 4.387143 18 H 4.856799 4.763169 5.131069 5.710497 4.472065 19 O 3.147289 3.515376 4.052479 4.327152 3.556682 20 O 4.308877 4.665376 5.008106 5.587559 4.597469 16 17 18 19 20 16 O 0.000000 17 O 1.388388 0.000000 18 H 4.562617 5.421121 0.000000 19 O 3.057980 3.769458 1.870296 0.000000 20 O 3.735019 4.724016 0.962400 1.423886 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 6 0 0.768498 -1.496126 1.443567 2 1 0 0.078035 -1.556782 2.284471 3 1 0 1.232961 -2.470586 1.304016 4 1 0 1.550667 -0.779927 1.684382 5 6 0 0.005456 -1.113389 0.188811 6 1 0 -0.856190 -1.766352 0.060032 7 6 0 -0.513640 0.351137 0.223038 8 1 0 -0.759791 0.598586 1.262266 9 6 0 0.467344 1.348802 -0.340237 10 1 0 0.151306 1.719108 -1.312690 11 1 0 1.459307 0.492040 -0.729131 12 6 0 1.050507 2.383397 0.577774 13 1 0 1.517444 1.933736 1.453690 14 1 0 1.798246 2.986224 0.065458 15 1 0 0.267663 3.059694 0.936189 16 8 0 0.748372 -1.304696 -1.000589 17 8 0 1.917464 -0.561078 -0.911835 18 1 0 -3.255066 0.351655 0.429955 19 8 0 -1.684168 0.498723 -0.574365 20 8 0 -2.713364 -0.309239 -0.012755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7361034 1.3899002 1.0314526 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 513.9745777626 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 = 513.9625740999 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998281 -0.018314 0.034316 -0.043851 Ang= -6.72 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -497.816208791 A.U. after 18 cycles NFock= 18 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168379 -0.000039730 -0.000001327 2 1 0.000053303 0.000262006 0.000149343 3 1 -0.000145770 -0.000080338 0.000214015 4 1 0.000458854 0.000693378 -0.000190734 5 6 -0.000011098 0.000478021 0.000105249 6 1 0.000156998 -0.000062640 -0.000280090 7 6 -0.000505741 -0.000293285 -0.000498108 8 1 0.000147359 0.000068429 0.000134566 9 6 0.000138450 -0.000358460 0.000543813 10 1 0.000162547 -0.000276489 -0.000140746 11 1 0.000840237 -0.001016490 -0.000713628 12 6 -0.000140388 -0.000236453 0.000006150 13 1 0.000040494 -0.000868629 0.000431539 14 1 0.000046352 -0.000031276 -0.000003385 15 1 -0.000007024 0.000048600 -0.000093297 16 8 -0.000174509 -0.000663789 -0.000046727 17 8 -0.000209366 0.002038479 0.000084648 18 1 -0.000511426 0.000331467 -0.000239017 19 8 -0.000281651 0.000483096 0.000182092 20 8 0.000110758 -0.000475896 0.000355643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038479 RMS 0.000439170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002878213 RMS 0.000770053 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21698 0.00105 0.00220 0.00235 0.00579 Eigenvalues --- 0.00955 0.01195 0.02373 0.03221 0.03990 Eigenvalues --- 0.04291 0.04392 0.04558 0.05576 0.05615 Eigenvalues --- 0.05659 0.06252 0.06766 0.07558 0.09707 Eigenvalues --- 0.11073 0.11844 0.12156 0.13148 0.13998 Eigenvalues --- 0.14294 0.14883 0.16120 0.17199 0.18112 Eigenvalues --- 0.19341 0.20756 0.23114 0.23875 0.25717 Eigenvalues --- 0.26892 0.27865 0.29613 0.30517 0.31100 Eigenvalues --- 0.31768 0.32523 0.32945 0.33058 0.33359 Eigenvalues --- 0.33573 0.33703 0.33839 0.34019 0.40415 Eigenvalues --- 0.48440 0.48963 0.61714 1.09084 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92200 0.15734 0.12674 0.10704 0.10699 D37 D26 D8 D6 D30 1 -0.08742 -0.06023 -0.05904 0.05888 0.05851 RFO step: Lambda0=8.405864097D-06 Lambda=-8.12853002D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11194300 RMS(Int)= 0.00453354 Iteration 2 RMS(Cart)= 0.00533502 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00001776 RMS(Int)= 0.00001401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05931 0.00008 0.00000 0.00016 0.00016 2.05948 R2 2.05691 0.00000 0.00000 -0.00008 -0.00008 2.05683 R3 2.05513 0.00074 0.00000 0.00096 0.00096 2.05610 R4 2.86786 0.00001 0.00000 0.00035 0.00035 2.86821 R5 2.05744 -0.00007 0.00000 0.00015 0.00015 2.05760 R6 2.93697 -0.00133 0.00000 -0.00225 -0.00225 2.93473 R7 2.67461 0.00074 0.00000 0.00127 0.00127 2.67588 R8 2.07166 0.00012 0.00000 0.00097 0.00097 2.07263 R9 2.85026 -0.00118 0.00000 -0.00227 -0.00227 2.84798 R10 2.69096 0.00045 0.00000 -0.00539 -0.00539 2.68558 R11 2.05509 -0.00002 0.00000 -0.00034 -0.00034 2.05475 R12 2.83661 -0.00055 0.00000 0.00122 0.00122 2.83783 R13 2.19757 -0.00133 0.00000 0.00931 0.00931 2.20688 R14 2.05924 0.00074 0.00000 0.00126 0.00126 2.06050 R15 2.05710 0.00002 0.00000 0.00013 0.00013 2.05722 R16 2.06895 0.00001 0.00000 -0.00049 -0.00049 2.06847 R17 2.62367 0.00102 0.00000 0.00050 0.00050 2.62417 R18 1.81867 0.00039 0.00000 -0.00006 -0.00006 1.81862 R19 2.69075 0.00042 0.00000 0.00459 0.00459 2.69534 A1 1.89596 -0.00009 0.00000 -0.00049 -0.00050 1.89546 A2 1.89809 0.00012 0.00000 0.00060 0.00060 1.89869 A3 1.91078 0.00013 0.00000 0.00280 0.00280 1.91358 A4 1.88711 0.00022 0.00000 0.00008 0.00008 1.88719 A5 1.91169 0.00035 0.00000 0.00280 0.00280 1.91448 A6 1.95909 -0.00071 0.00000 -0.00571 -0.00571 1.95338 A7 1.92246 0.00073 0.00000 0.00392 0.00392 1.92638 A8 1.96858 -0.00217 0.00000 -0.00370 -0.00370 1.96488 A9 1.97883 0.00065 0.00000 0.00167 0.00166 1.98049 A10 1.87907 0.00075 0.00000 0.00250 0.00251 1.88158 A11 1.80796 -0.00059 0.00000 -0.00307 -0.00307 1.80489 A12 1.89779 0.00080 0.00000 -0.00114 -0.00114 1.89664 A13 1.88448 0.00038 0.00000 -0.00467 -0.00472 1.87977 A14 1.97996 -0.00288 0.00000 -0.01003 -0.01008 1.96988 A15 1.93894 0.00134 0.00000 0.00506 0.00510 1.94403 A16 1.92917 0.00031 0.00000 -0.00187 -0.00194 1.92723 A17 1.89956 -0.00053 0.00000 0.00212 0.00212 1.90169 A18 1.83066 0.00146 0.00000 0.01016 0.01018 1.84083 A19 1.94998 0.00071 0.00000 0.00880 0.00881 1.95879 A20 2.07166 -0.00187 0.00000 -0.01266 -0.01265 2.05901 A21 2.00984 0.00112 0.00000 0.00543 0.00544 2.01529 A22 1.95373 -0.00093 0.00000 -0.00625 -0.00625 1.94748 A23 1.93984 0.00017 0.00000 0.00122 0.00122 1.94106 A24 1.92642 0.00012 0.00000 0.00230 0.00230 1.92871 A25 1.88860 0.00034 0.00000 0.00041 0.00041 1.88900 A26 1.87354 0.00033 0.00000 0.00153 0.00154 1.87508 A27 1.87879 0.00001 0.00000 0.00103 0.00102 1.87981 A28 1.89218 0.00164 0.00000 0.00571 0.00571 1.89789 A29 1.73486 0.00098 0.00000 0.00624 0.00624 1.74110 A30 1.89070 0.00048 0.00000 -0.00543 -0.00543 1.88527 A31 1.77074 0.00007 0.00000 -0.00699 -0.00699 1.76375 D1 -0.88805 -0.00020 0.00000 -0.06347 -0.06348 -0.95152 D2 1.21182 -0.00019 0.00000 -0.06002 -0.06002 1.15180 D3 -2.90473 -0.00034 0.00000 -0.06322 -0.06323 -2.96796 D4 1.18915 -0.00003 0.00000 -0.06071 -0.06070 1.12845 D5 -2.99417 -0.00001 0.00000 -0.05725 -0.05725 -3.05142 D6 -0.82754 -0.00016 0.00000 -0.06045 -0.06045 -0.88799 D7 -2.99766 0.00002 0.00000 -0.06241 -0.06241 -3.06007 D8 -0.89779 0.00004 0.00000 -0.05895 -0.05895 -0.95674 D9 1.26884 -0.00011 0.00000 -0.06215 -0.06216 1.20668 D10 -0.58007 0.00020 0.00000 -0.06778 -0.06779 -0.64787 D11 1.56425 -0.00105 0.00000 -0.08023 -0.08021 1.48404 D12 -2.66175 -0.00018 0.00000 -0.07043 -0.07043 -2.73218 D13 1.54451 0.00025 0.00000 -0.06347 -0.06349 1.48102 D14 -2.59436 -0.00100 0.00000 -0.07593 -0.07591 -2.67027 D15 -0.53717 -0.00012 0.00000 -0.06613 -0.06613 -0.60329 D16 -2.79063 0.00032 0.00000 -0.06635 -0.06637 -2.85700 D17 -0.64631 -0.00093 0.00000 -0.07881 -0.07879 -0.72510 D18 1.41088 -0.00005 0.00000 -0.06900 -0.06900 1.34188 D19 -1.00553 0.00029 0.00000 -0.00145 -0.00145 -1.00698 D20 -3.08906 -0.00055 0.00000 -0.00511 -0.00511 -3.09417 D21 1.19912 -0.00146 0.00000 -0.00600 -0.00600 1.19312 D22 1.86970 0.00082 0.00000 0.13673 0.13672 2.00641 D23 -2.00994 0.00131 0.00000 0.14159 0.14156 -1.86837 D24 -2.29401 -0.00049 0.00000 0.12223 0.12224 -2.17176 D25 0.10955 0.00001 0.00000 0.12709 0.12709 0.23664 D26 -0.24933 -0.00015 0.00000 0.12946 0.12948 -0.11985 D27 2.15422 0.00035 0.00000 0.13432 0.13433 2.28855 D28 1.10501 0.00101 0.00000 0.00536 0.00534 1.11035 D29 -0.96761 0.00007 0.00000 0.00673 0.00673 -0.96088 D30 -3.03244 -0.00080 0.00000 0.00248 0.00249 -3.02995 D31 0.94913 -0.00022 0.00000 -0.03064 -0.03064 0.91848 D32 3.06325 -0.00032 0.00000 -0.03360 -0.03360 3.02965 D33 -1.13662 -0.00011 0.00000 -0.03003 -0.03002 -1.16665 D34 -2.95470 0.00007 0.00000 -0.02463 -0.02463 -2.97933 D35 -0.84057 -0.00003 0.00000 -0.02759 -0.02759 -0.86816 D36 1.24274 0.00017 0.00000 -0.02402 -0.02401 1.21873 D37 -0.99100 -0.00114 0.00000 0.02235 0.02235 -0.96865 D38 1.80267 0.00094 0.00000 0.15762 0.15762 1.96029 Item Value Threshold Converged? Maximum Force 0.002878 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.383482 0.001800 NO RMS Displacement 0.112528 0.001200 NO Predicted change in Energy=-4.896029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762975 -1.432259 1.459116 2 1 0 0.139506 -1.355026 2.349647 3 1 0 1.131419 -2.453427 1.380728 4 1 0 1.619579 -0.771074 1.572667 5 6 0 -0.058582 -1.089201 0.229871 6 1 0 -0.951731 -1.710380 0.185405 7 6 0 -0.511700 0.396095 0.210974 8 1 0 -0.748778 0.685596 1.241958 9 6 0 0.529798 1.318769 -0.368052 10 1 0 0.199291 1.782466 -1.294353 11 1 0 1.407019 0.404928 -0.848025 12 6 0 1.275515 2.219078 0.574547 13 1 0 1.716141 1.659046 1.399849 14 1 0 2.073193 2.753074 0.061041 15 1 0 0.600801 2.964466 1.007300 16 8 0 0.602627 -1.376931 -0.988780 17 8 0 1.803324 -0.680016 -1.020273 18 1 0 -3.315879 0.550713 0.280943 19 8 0 -1.667577 0.575014 -0.596241 20 8 0 -2.736421 -0.162124 -0.005845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089828 0.000000 3 H 1.088430 1.768950 0.000000 4 H 1.088039 1.770682 1.762229 0.000000 5 C 1.517791 2.145543 2.145155 2.172679 0.000000 6 H 2.154045 2.449698 2.514047 3.068946 1.088832 7 C 2.554513 2.839792 3.491124 2.785470 1.552990 8 H 2.611104 2.485993 3.661675 2.800066 2.156524 9 C 3.310751 3.832414 4.201148 3.053106 2.549906 10 H 4.270104 4.808967 5.095852 4.093603 3.261322 11 H 3.018766 3.863824 3.635036 2.699613 2.354202 12 C 3.791758 4.149183 4.743732 3.171062 3.583759 13 H 3.235461 3.531647 4.153878 2.438170 3.474386 14 H 4.603074 5.084618 5.453087 3.861398 4.397277 15 H 4.422854 4.546724 5.456608 3.913031 4.179880 16 O 2.453766 3.370468 2.655755 2.821748 1.416014 17 O 2.792054 3.818415 3.059616 2.601036 2.279690 18 H 4.685864 4.455452 5.478398 5.270143 3.647178 19 O 3.763140 3.958391 4.573209 4.161912 2.457831 20 O 4.000640 3.904140 4.704555 4.673035 2.843563 6 7 8 9 10 6 H 0.000000 7 C 2.152096 0.000000 8 H 2.626441 1.096788 0.000000 9 C 3.417161 1.507088 2.151231 0.000000 10 H 3.964152 2.166458 2.921443 1.087328 0.000000 11 H 3.332598 2.191584 3.015670 1.354621 1.885584 12 C 4.533509 2.578680 2.625789 1.501714 2.200381 13 H 4.466033 2.823428 2.654875 2.156078 3.094316 14 H 5.393334 3.501356 3.692228 2.150214 2.508123 15 H 4.994002 2.910038 2.658886 2.145916 2.618385 16 O 1.976342 2.413453 3.325132 2.767201 3.199663 17 O 3.178937 2.834311 3.673664 2.458130 2.951586 18 H 3.272745 2.809310 2.744403 3.974963 4.044155 19 O 2.519212 1.421147 2.058008 2.331029 2.330342 20 O 2.370398 2.303910 2.495268 3.604500 3.749678 11 12 13 14 15 11 H 0.000000 12 C 2.309145 0.000000 13 H 2.592548 1.090372 0.000000 14 H 2.604607 1.088636 1.765442 0.000000 15 H 3.262431 1.094586 1.761306 1.762961 0.000000 16 O 1.960071 3.978448 4.020276 4.507951 4.778291 17 O 1.167831 3.350639 3.366868 3.609456 4.340433 18 H 4.858147 4.893929 5.272720 5.825877 4.657701 19 O 3.089574 3.568681 4.075420 4.378278 3.664201 20 O 4.266018 4.701341 5.011781 5.624521 4.683917 16 17 18 19 20 16 O 0.000000 17 O 1.388652 0.000000 18 H 4.547823 5.423476 0.000000 19 O 3.019603 3.715112 1.867336 0.000000 20 O 3.686619 4.680444 0.962370 1.426313 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 6 0 0.808238 -1.405939 1.471510 2 1 0 0.200189 -1.326966 2.372491 3 1 0 1.187286 -2.423476 1.396536 4 1 0 1.658860 -0.733675 1.562799 5 6 0 -0.039544 -1.084987 0.254159 6 1 0 -0.925921 -1.716976 0.232212 7 6 0 -0.510521 0.394647 0.228812 8 1 0 -0.732234 0.691800 1.261036 9 6 0 0.509258 1.323504 -0.378306 10 1 0 0.156487 1.773889 -1.302962 11 1 0 1.388389 0.415151 -0.865154 12 6 0 1.261254 2.241977 0.541505 13 1 0 1.723425 1.695530 1.364125 14 1 0 2.043072 2.780019 0.008213 15 1 0 0.585722 2.983783 0.979111 16 8 0 0.602769 -1.377318 -0.973470 17 8 0 1.794342 -0.666780 -1.033845 18 1 0 -3.314601 0.517198 0.348542 19 8 0 -1.682923 0.551854 -0.558854 20 8 0 -2.732036 -0.191693 0.058290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7737952 1.3719709 1.0522215 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.1053416262 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.0931097031 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999357 0.012157 -0.019958 0.027192 Ang= 4.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.816765788 A.U. after 16 cycles NFock= 16 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081594 0.000126684 -0.000070541 2 1 0.000008045 0.000084872 -0.000017408 3 1 -0.000071275 -0.000026984 0.000032355 4 1 0.000053555 0.000044090 -0.000043944 5 6 0.000033652 0.000007430 0.000068857 6 1 0.000049104 -0.000093178 0.000087207 7 6 -0.000000342 -0.000064458 0.000194684 8 1 -0.000186140 0.000004776 -0.000113456 9 6 -0.000092312 0.000246323 -0.000206626 10 1 -0.000185201 0.000239679 0.000174881 11 1 -0.000092258 0.000318581 0.000105704 12 6 0.000089701 -0.000057935 0.000044012 13 1 0.000011715 -0.000108465 0.000053778 14 1 0.000031161 -0.000031160 0.000019150 15 1 0.000024074 0.000003835 -0.000006262 16 8 0.000158345 0.000184049 -0.000056929 17 8 0.000025417 -0.000770244 -0.000104322 18 1 0.000108813 -0.000060707 -0.000065850 19 8 -0.000123587 -0.000169974 -0.000057631 20 8 0.000075938 0.000122786 -0.000037659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770244 RMS 0.000147544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580101 RMS 0.000167738 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21694 0.00079 0.00132 0.00232 0.00435 Eigenvalues --- 0.00951 0.01195 0.02382 0.03218 0.03990 Eigenvalues --- 0.04272 0.04372 0.04544 0.05571 0.05609 Eigenvalues --- 0.05651 0.06249 0.06766 0.07559 0.09706 Eigenvalues --- 0.11034 0.11843 0.12153 0.13144 0.13996 Eigenvalues --- 0.14289 0.14881 0.16122 0.17214 0.18104 Eigenvalues --- 0.19346 0.20748 0.23133 0.23869 0.25733 Eigenvalues --- 0.26894 0.27870 0.29607 0.30517 0.31100 Eigenvalues --- 0.31767 0.32522 0.32946 0.33057 0.33359 Eigenvalues --- 0.33574 0.33704 0.33835 0.34023 0.40457 Eigenvalues --- 0.48441 0.48966 0.61694 1.08945 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92236 0.15711 0.12609 0.10668 0.10659 D37 D26 D8 D6 D30 1 -0.08756 -0.06131 -0.05915 0.05855 0.05830 RFO step: Lambda0=6.562474703D-09 Lambda=-3.37812482D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11680222 RMS(Int)= 0.00346802 Iteration 2 RMS(Cart)= 0.00515357 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 -0.00001 0.00000 0.00012 0.00012 2.05960 R2 2.05683 0.00000 0.00000 0.00009 0.00009 2.05692 R3 2.05610 0.00006 0.00000 -0.00116 -0.00116 2.05493 R4 2.86821 -0.00009 0.00000 -0.00047 -0.00047 2.86774 R5 2.05760 0.00001 0.00000 0.00027 0.00027 2.05787 R6 2.93473 0.00019 0.00000 -0.00206 -0.00206 2.93266 R7 2.67588 0.00014 0.00000 -0.00132 -0.00132 2.67456 R8 2.07263 -0.00007 0.00000 0.00132 0.00132 2.07395 R9 2.84798 0.00007 0.00000 -0.00090 -0.00090 2.84708 R10 2.68558 0.00003 0.00000 -0.00080 -0.00080 2.68478 R11 2.05475 0.00001 0.00000 -0.00081 -0.00081 2.05394 R12 2.83783 0.00003 0.00000 0.00213 0.00213 2.83996 R13 2.20688 0.00034 0.00000 0.00364 0.00364 2.21052 R14 2.06050 0.00010 0.00000 -0.00045 -0.00045 2.06006 R15 2.05722 0.00000 0.00000 0.00005 0.00005 2.05728 R16 2.06847 -0.00002 0.00000 -0.00028 -0.00028 2.06819 R17 2.62417 -0.00029 0.00000 -0.00147 -0.00147 2.62270 R18 1.81862 -0.00013 0.00000 -0.00038 -0.00038 1.81824 R19 2.69534 -0.00022 0.00000 -0.00550 -0.00550 2.68984 A1 1.89546 0.00002 0.00000 -0.00138 -0.00138 1.89409 A2 1.89869 0.00002 0.00000 0.00107 0.00107 1.89976 A3 1.91358 -0.00004 0.00000 0.00128 0.00128 1.91486 A4 1.88719 0.00004 0.00000 -0.00080 -0.00080 1.88639 A5 1.91448 0.00002 0.00000 -0.00196 -0.00195 1.91253 A6 1.95338 -0.00006 0.00000 0.00169 0.00169 1.95507 A7 1.92638 0.00021 0.00000 -0.00271 -0.00270 1.92367 A8 1.96488 -0.00039 0.00000 0.00599 0.00599 1.97087 A9 1.98049 -0.00015 0.00000 0.00261 0.00262 1.98311 A10 1.88158 -0.00007 0.00000 -0.00202 -0.00202 1.87955 A11 1.80489 -0.00015 0.00000 0.00134 0.00133 1.80622 A12 1.89664 0.00058 0.00000 -0.00590 -0.00591 1.89073 A13 1.87977 -0.00021 0.00000 -0.00043 -0.00042 1.87934 A14 1.96988 0.00042 0.00000 -0.00202 -0.00202 1.96787 A15 1.94403 -0.00008 0.00000 -0.00365 -0.00365 1.94038 A16 1.92723 -0.00012 0.00000 0.00251 0.00251 1.92973 A17 1.90169 0.00009 0.00000 0.00194 0.00194 1.90362 A18 1.84083 -0.00011 0.00000 0.00183 0.00182 1.84266 A19 1.95879 0.00004 0.00000 0.00532 0.00532 1.96411 A20 2.05901 -0.00018 0.00000 -0.00337 -0.00337 2.05565 A21 2.01529 0.00012 0.00000 -0.00198 -0.00197 2.01331 A22 1.94748 -0.00012 0.00000 0.00120 0.00120 1.94868 A23 1.94106 0.00003 0.00000 -0.00173 -0.00173 1.93933 A24 1.92871 0.00005 0.00000 0.00192 0.00192 1.93063 A25 1.88900 0.00001 0.00000 -0.00168 -0.00168 1.88733 A26 1.87508 0.00003 0.00000 0.00003 0.00003 1.87511 A27 1.87981 0.00000 0.00000 0.00022 0.00022 1.88004 A28 1.89789 0.00043 0.00000 0.00343 0.00343 1.90132 A29 1.74110 0.00004 0.00000 0.00551 0.00551 1.74661 A30 1.88527 0.00000 0.00000 0.00389 0.00389 1.88917 A31 1.76375 -0.00010 0.00000 0.00127 0.00127 1.76502 D1 -0.95152 -0.00003 0.00000 -0.04513 -0.04513 -0.99666 D2 1.15180 -0.00024 0.00000 -0.04557 -0.04558 1.10622 D3 -2.96796 0.00011 0.00000 -0.04664 -0.04664 -3.01460 D4 1.12845 -0.00003 0.00000 -0.04723 -0.04723 1.08122 D5 -3.05142 -0.00023 0.00000 -0.04767 -0.04767 -3.09909 D6 -0.88799 0.00012 0.00000 -0.04874 -0.04873 -0.93672 D7 -3.06007 0.00000 0.00000 -0.04846 -0.04846 -3.10853 D8 -0.95674 -0.00021 0.00000 -0.04890 -0.04891 -1.00565 D9 1.20668 0.00014 0.00000 -0.04997 -0.04997 1.15672 D10 -0.64787 -0.00010 0.00000 -0.09641 -0.09641 -0.74428 D11 1.48404 -0.00013 0.00000 -0.09484 -0.09484 1.38919 D12 -2.73218 -0.00004 0.00000 -0.09638 -0.09638 -2.82856 D13 1.48102 -0.00013 0.00000 -0.09739 -0.09740 1.38362 D14 -2.67027 -0.00017 0.00000 -0.09582 -0.09583 -2.76609 D15 -0.60329 -0.00007 0.00000 -0.09736 -0.09736 -0.70066 D16 -2.85700 -0.00007 0.00000 -0.09965 -0.09965 -2.95665 D17 -0.72510 -0.00010 0.00000 -0.09808 -0.09808 -0.82317 D18 1.34188 0.00000 0.00000 -0.09962 -0.09961 1.24226 D19 -1.00698 0.00038 0.00000 -0.00055 -0.00054 -1.00752 D20 -3.09417 0.00030 0.00000 0.00052 0.00051 -3.09365 D21 1.19312 0.00021 0.00000 0.00462 0.00462 1.19774 D22 2.00641 0.00027 0.00000 0.17054 0.17054 2.17695 D23 -1.86837 0.00030 0.00000 0.16988 0.16987 -1.69850 D24 -2.17176 0.00020 0.00000 0.17040 0.17040 -2.00137 D25 0.23664 0.00023 0.00000 0.16974 0.16973 0.40637 D26 -0.11985 0.00019 0.00000 0.17500 0.17501 0.05516 D27 2.28855 0.00022 0.00000 0.17434 0.17434 2.46289 D28 1.11035 -0.00023 0.00000 0.00049 0.00049 1.11085 D29 -0.96088 0.00002 0.00000 0.00200 0.00200 -0.95888 D30 -3.02995 0.00017 0.00000 -0.00291 -0.00291 -3.03286 D31 0.91848 0.00000 0.00000 -0.01987 -0.01987 0.89861 D32 3.02965 -0.00005 0.00000 -0.02239 -0.02239 3.00727 D33 -1.16665 0.00000 0.00000 -0.02197 -0.02197 -1.18862 D34 -2.97933 -0.00002 0.00000 -0.01763 -0.01763 -2.99695 D35 -0.86816 -0.00006 0.00000 -0.02014 -0.02014 -0.88830 D36 1.21873 -0.00001 0.00000 -0.01973 -0.01973 1.19900 D37 -0.96865 0.00012 0.00000 0.01773 0.01773 -0.95092 D38 1.96029 0.00002 0.00000 -0.04358 -0.04358 1.91672 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.356740 0.001800 NO RMS Displacement 0.116068 0.001200 NO Predicted change in Energy=-2.174522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816383 -1.332297 1.473550 2 1 0 0.243351 -1.181130 2.388235 3 1 0 1.163440 -2.363679 1.449393 4 1 0 1.688521 -0.683108 1.494045 5 6 0 -0.064504 -1.063752 0.267373 6 1 0 -0.944198 -1.705095 0.293538 7 6 0 -0.554993 0.406691 0.192492 8 1 0 -0.851026 0.711218 1.204471 9 6 0 0.490188 1.342244 -0.357249 10 1 0 0.134253 1.906491 -1.215318 11 1 0 1.325695 0.411721 -0.927375 12 6 0 1.320381 2.119874 0.624894 13 1 0 1.764294 1.470268 1.379445 14 1 0 2.124700 2.654157 0.122096 15 1 0 0.706116 2.858860 1.148701 16 8 0 0.547043 -1.392348 -0.965976 17 8 0 1.728616 -0.674615 -1.088193 18 1 0 -3.345400 0.482666 0.149743 19 8 0 -1.672895 0.531239 -0.675400 20 8 0 -2.749444 -0.220598 -0.125987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089893 0.000000 3 H 1.088476 1.768165 0.000000 4 H 1.087424 1.770909 1.761256 0.000000 5 C 1.517544 2.146300 2.143555 2.173180 0.000000 6 H 2.151988 2.464257 2.492362 3.068694 1.088975 7 C 2.558488 2.824856 3.493960 2.813372 1.551898 8 H 2.651152 2.485948 3.684162 2.911580 2.155757 9 C 3.257513 3.737115 4.177450 2.994219 2.546890 10 H 4.264394 4.746672 5.137534 4.057391 3.325691 11 H 3.010886 3.834307 3.657621 2.682083 2.353103 12 C 3.590503 3.894354 4.561433 2.957644 3.490158 13 H 2.960027 3.218825 3.881374 2.157754 3.316996 14 H 4.407939 4.835730 5.278675 3.634533 4.317008 15 H 4.205173 4.251131 5.251140 3.691872 4.093590 16 O 2.455084 3.374548 2.675339 2.803159 1.415315 17 O 2.797720 3.814200 3.100275 2.582563 2.281286 18 H 4.729375 4.545128 5.488206 5.339152 3.628984 19 O 3.779849 3.998758 4.576034 4.180939 2.453516 20 O 4.063191 4.025016 4.731308 4.746995 2.841574 6 7 8 9 10 6 H 0.000000 7 C 2.149728 0.000000 8 H 2.583999 1.097486 0.000000 9 C 3.430344 1.506611 2.153142 0.000000 10 H 4.059958 2.169422 2.873122 1.086897 0.000000 11 H 3.335258 2.188861 3.061467 1.374405 1.933076 12 C 4.457410 2.576625 2.652401 1.502843 2.199730 13 H 4.312546 2.814098 2.728859 2.157741 3.095177 14 H 5.333911 3.498116 3.715036 2.150004 2.511883 15 H 4.927934 2.918538 2.653332 2.148170 2.612014 16 O 1.976863 2.406880 3.330229 2.802101 3.333902 17 O 3.180409 2.832710 3.719058 2.477035 3.036488 18 H 3.251576 2.791768 2.717828 3.963288 3.999832 19 O 2.543822 1.420723 2.059558 2.331925 2.334226 20 O 2.374584 2.304460 2.498478 3.604327 3.745245 11 12 13 14 15 11 H 0.000000 12 C 2.308107 0.000000 13 H 2.575716 1.090135 0.000000 14 H 2.601599 1.088665 1.764203 0.000000 15 H 3.268403 1.094438 1.761014 1.763009 0.000000 16 O 1.965312 3.932508 3.895801 4.477399 4.750782 17 O 1.169758 3.303103 3.269715 3.564043 4.305188 18 H 4.794199 4.967468 5.347569 5.885417 4.801979 19 O 3.011530 3.629632 4.113202 4.423178 3.795373 20 O 4.201048 4.754484 5.049672 5.664189 4.800916 16 17 18 19 20 16 O 0.000000 17 O 1.387873 0.000000 18 H 4.462244 5.349525 0.000000 19 O 2.951736 3.632459 1.865609 0.000000 20 O 3.597973 4.602716 0.962170 1.423402 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 6 0 0.889284 -1.314026 1.478046 2 1 0 0.398987 -1.107246 2.429213 3 1 0 1.186440 -2.361041 1.462609 4 1 0 1.788620 -0.706859 1.407091 5 6 0 -0.072659 -1.041508 0.336408 6 1 0 -0.975416 -1.639028 0.454171 7 6 0 -0.500806 0.447608 0.249163 8 1 0 -0.700552 0.797319 1.270084 9 6 0 0.537929 1.314637 -0.413533 10 1 0 0.140001 1.868190 -1.260043 11 1 0 1.282141 0.327990 -1.014919 12 6 0 1.478547 2.082026 0.472407 13 1 0 1.951915 1.435829 1.211829 14 1 0 2.263130 2.561391 -0.110542 15 1 0 0.942283 2.865448 1.016893 16 8 0 0.422390 -1.437204 -0.929083 17 8 0 1.621468 -0.780815 -1.168996 18 1 0 -3.279359 0.655242 0.423820 19 8 0 -1.678068 0.598219 -0.531749 20 8 0 -2.739785 -0.083907 0.126684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8119198 1.3606400 1.0749077 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 516.5255685951 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 = 516.5131148291 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999160 0.013396 -0.027094 0.027689 Ang= 4.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.816602380 A.U. after 17 cycles NFock= 17 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007368 -0.000495980 0.000097216 2 1 0.000056062 0.000083222 0.000084837 3 1 -0.000096233 -0.000042384 0.000055210 4 1 -0.000107238 -0.000843430 -0.000018601 5 6 -0.000007383 0.000118976 -0.000048579 6 1 0.000006031 0.000005238 -0.000173698 7 6 0.000226865 -0.000043462 -0.000315890 8 1 0.000025799 0.000135341 0.000181313 9 6 0.000347761 -0.001443311 0.000360984 10 1 0.000374562 -0.000405541 -0.000369037 11 1 0.000534243 -0.001475846 -0.000304539 12 6 0.000124745 -0.000152517 -0.000104447 13 1 -0.000142363 0.000826822 -0.000234069 14 1 -0.000077726 0.000069576 -0.000062928 15 1 -0.000103805 0.000062388 -0.000081805 16 8 -0.000714527 -0.000734242 0.000239628 17 8 -0.000570925 0.003987959 0.000457696 18 1 -0.000278611 0.000078264 -0.000055104 19 8 0.000627745 0.000634810 -0.000103931 20 8 -0.000232370 -0.000365884 0.000395746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003987959 RMS 0.000661105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003503737 RMS 0.000904190 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21688 0.00144 0.00225 0.00359 0.00701 Eigenvalues --- 0.00970 0.01196 0.02401 0.03250 0.03996 Eigenvalues --- 0.04301 0.04436 0.04587 0.05584 0.05623 Eigenvalues --- 0.05690 0.06261 0.06768 0.07560 0.09706 Eigenvalues --- 0.11251 0.11848 0.12168 0.13176 0.14003 Eigenvalues --- 0.14324 0.14910 0.16178 0.17218 0.18172 Eigenvalues --- 0.19348 0.20756 0.23136 0.23901 0.25734 Eigenvalues --- 0.26904 0.27885 0.29618 0.30565 0.31123 Eigenvalues --- 0.31776 0.32528 0.32953 0.33058 0.33363 Eigenvalues --- 0.33575 0.33709 0.33841 0.34035 0.40458 Eigenvalues --- 0.48469 0.48969 0.61763 1.09422 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92253 0.15731 0.12563 0.10691 0.10645 D37 D26 D8 D30 D2 1 -0.08791 -0.06204 -0.06035 0.05855 -0.05811 RFO step: Lambda0=8.576301527D-08 Lambda=-5.90689779D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06409352 RMS(Int)= 0.00105395 Iteration 2 RMS(Cart)= 0.00161244 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 0.00005 0.00000 0.00002 0.00002 2.05962 R2 2.05692 0.00001 0.00000 0.00004 0.00004 2.05697 R3 2.05493 -0.00059 0.00000 0.00017 0.00017 2.05511 R4 2.86774 0.00032 0.00000 -0.00008 -0.00008 2.86766 R5 2.05787 -0.00001 0.00000 -0.00007 -0.00007 2.05780 R6 2.93266 -0.00084 0.00000 0.00121 0.00121 2.93387 R7 2.67456 -0.00108 0.00000 0.00133 0.00133 2.67588 R8 2.07395 0.00020 0.00000 -0.00087 -0.00087 2.07308 R9 2.84708 -0.00010 0.00000 0.00019 0.00019 2.84727 R10 2.68478 -0.00021 0.00000 0.00087 0.00087 2.68565 R11 2.05394 -0.00004 0.00000 0.00056 0.00056 2.05450 R12 2.83996 -0.00001 0.00000 -0.00126 -0.00126 2.83870 R13 2.21052 -0.00160 0.00000 -0.00292 -0.00292 2.20760 R14 2.06006 -0.00071 0.00000 -0.00030 -0.00030 2.05975 R15 2.05728 0.00001 0.00000 0.00004 0.00004 2.05732 R16 2.06819 0.00006 0.00000 0.00024 0.00024 2.06843 R17 2.62270 0.00125 0.00000 0.00132 0.00132 2.62402 R18 1.81824 0.00022 0.00000 -0.00002 -0.00002 1.81822 R19 2.68984 0.00067 0.00000 0.00379 0.00379 2.69363 A1 1.89409 -0.00003 0.00000 -0.00002 -0.00002 1.89407 A2 1.89976 -0.00010 0.00000 0.00032 0.00032 1.90008 A3 1.91486 0.00008 0.00000 0.00053 0.00053 1.91538 A4 1.88639 -0.00027 0.00000 0.00026 0.00026 1.88665 A5 1.91253 -0.00017 0.00000 0.00040 0.00040 1.91292 A6 1.95507 0.00046 0.00000 -0.00146 -0.00146 1.95361 A7 1.92367 -0.00140 0.00000 -0.00020 -0.00020 1.92347 A8 1.97087 0.00268 0.00000 0.00202 0.00202 1.97289 A9 1.98311 0.00069 0.00000 -0.00228 -0.00228 1.98083 A10 1.87955 0.00030 0.00000 -0.00037 -0.00037 1.87918 A11 1.80622 0.00105 0.00000 -0.00091 -0.00091 1.80531 A12 1.89073 -0.00350 0.00000 0.00157 0.00157 1.89230 A13 1.87934 0.00105 0.00000 0.00282 0.00282 1.88216 A14 1.96787 -0.00165 0.00000 0.00215 0.00214 1.97001 A15 1.94038 0.00008 0.00000 -0.00049 -0.00049 1.93989 A16 1.92973 0.00069 0.00000 0.00056 0.00055 1.93028 A17 1.90362 -0.00037 0.00000 -0.00215 -0.00215 1.90147 A18 1.84266 0.00019 0.00000 -0.00313 -0.00313 1.83953 A19 1.96411 -0.00045 0.00000 -0.00371 -0.00371 1.96040 A20 2.05565 0.00169 0.00000 0.00371 0.00371 2.05936 A21 2.01331 -0.00100 0.00000 -0.00101 -0.00100 2.01231 A22 1.94868 0.00083 0.00000 0.00117 0.00117 1.94985 A23 1.93933 -0.00020 0.00000 0.00031 0.00031 1.93963 A24 1.93063 -0.00032 0.00000 -0.00177 -0.00177 1.92886 A25 1.88733 -0.00016 0.00000 0.00104 0.00103 1.88836 A26 1.87511 -0.00019 0.00000 -0.00001 -0.00001 1.87510 A27 1.88004 0.00001 0.00000 -0.00075 -0.00075 1.87928 A28 1.90132 -0.00313 0.00000 -0.00174 -0.00174 1.89958 A29 1.74661 -0.00001 0.00000 -0.00163 -0.00163 1.74498 A30 1.88917 -0.00013 0.00000 -0.00301 -0.00301 1.88616 A31 1.76502 0.00020 0.00000 -0.00183 -0.00183 1.76319 D1 -0.99666 -0.00017 0.00000 -0.01311 -0.01311 -1.00976 D2 1.10622 0.00103 0.00000 -0.01236 -0.01236 1.09387 D3 -3.01460 -0.00099 0.00000 -0.01043 -0.01043 -3.02503 D4 1.08122 -0.00027 0.00000 -0.01257 -0.01257 1.06865 D5 -3.09909 0.00094 0.00000 -0.01182 -0.01182 -3.11091 D6 -0.93672 -0.00109 0.00000 -0.00989 -0.00989 -0.94662 D7 -3.10853 -0.00042 0.00000 -0.01291 -0.01291 -3.12144 D8 -1.00565 0.00079 0.00000 -0.01216 -0.01216 -1.01781 D9 1.15672 -0.00123 0.00000 -0.01024 -0.01024 1.14648 D10 -0.74428 0.00016 0.00000 0.05081 0.05081 -0.69347 D11 1.38919 0.00071 0.00000 0.05486 0.05487 1.44406 D12 -2.82856 -0.00009 0.00000 0.05197 0.05197 -2.77659 D13 1.38362 0.00032 0.00000 0.05160 0.05160 1.43522 D14 -2.76609 0.00087 0.00000 0.05565 0.05565 -2.71045 D15 -0.70066 0.00007 0.00000 0.05275 0.05275 -0.64791 D16 -2.95665 0.00002 0.00000 0.05111 0.05111 -2.90554 D17 -0.82317 0.00057 0.00000 0.05516 0.05516 -0.76801 D18 1.24226 -0.00024 0.00000 0.05226 0.05226 1.29453 D19 -1.00752 -0.00218 0.00000 -0.00817 -0.00817 -1.01569 D20 -3.09365 -0.00152 0.00000 -0.00616 -0.00616 -3.09982 D21 1.19774 -0.00091 0.00000 -0.00596 -0.00596 1.19178 D22 2.17695 -0.00108 0.00000 -0.09333 -0.09333 2.08362 D23 -1.69850 -0.00126 0.00000 -0.09515 -0.09516 -1.79365 D24 -2.00137 -0.00036 0.00000 -0.08785 -0.08785 -2.08921 D25 0.40637 -0.00055 0.00000 -0.08967 -0.08967 0.31670 D26 0.05516 -0.00033 0.00000 -0.09190 -0.09190 -0.03675 D27 2.46289 -0.00052 0.00000 -0.09372 -0.09372 2.36917 D28 1.11085 0.00104 0.00000 0.00203 0.00203 1.11287 D29 -0.95888 -0.00008 0.00000 0.00020 0.00021 -0.95868 D30 -3.03286 -0.00081 0.00000 0.00236 0.00236 -3.03050 D31 0.89861 -0.00010 0.00000 0.00608 0.00608 0.90469 D32 3.00727 0.00013 0.00000 0.00842 0.00842 3.01568 D33 -1.18862 -0.00020 0.00000 0.00651 0.00651 -1.18211 D34 -2.99695 -0.00003 0.00000 0.00319 0.00319 -2.99377 D35 -0.88830 0.00021 0.00000 0.00552 0.00553 -0.88277 D36 1.19900 -0.00012 0.00000 0.00362 0.00362 1.20262 D37 -0.95092 -0.00019 0.00000 -0.00951 -0.00951 -0.96044 D38 1.91672 0.00030 0.00000 0.04636 0.04636 1.96308 Item Value Threshold Converged? Maximum Force 0.003504 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.213906 0.001800 NO RMS Displacement 0.064364 0.001200 NO Predicted change in Energy=-3.189119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790095 -1.395839 1.466495 2 1 0 0.202064 -1.253220 2.373011 3 1 0 1.114435 -2.434044 1.424487 4 1 0 1.675853 -0.767087 1.519336 5 6 0 -0.058844 -1.078034 0.249483 6 1 0 -0.946716 -1.708330 0.235233 7 6 0 -0.529954 0.400681 0.206660 8 1 0 -0.797237 0.697974 1.228247 9 6 0 0.510781 1.330704 -0.360884 10 1 0 0.164668 1.840354 -1.256681 11 1 0 1.366280 0.415991 -0.883864 12 6 0 1.295622 2.179851 0.598023 13 1 0 1.737897 1.583462 1.395993 14 1 0 2.096630 2.711157 0.086809 15 1 0 0.647938 2.927002 1.067433 16 8 0 0.578913 -1.380187 -0.978146 17 8 0 1.768448 -0.667743 -1.052693 18 1 0 -3.337594 0.516102 0.202259 19 8 0 -1.668208 0.552115 -0.630722 20 8 0 -2.740549 -0.192104 -0.058002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089905 0.000000 3 H 1.088500 1.768181 0.000000 4 H 1.087515 1.771198 1.761514 0.000000 5 C 1.517503 2.146657 2.143824 2.172186 0.000000 6 H 2.151783 2.469194 2.487837 3.068017 1.088941 7 C 2.560702 2.822112 3.496110 2.819998 1.552539 8 H 2.638264 2.473105 3.674580 2.889172 2.158103 9 C 3.294141 3.774408 4.210140 3.048500 2.549322 10 H 4.275487 4.769305 5.134316 4.097402 3.291729 11 H 3.023061 3.840429 3.676222 2.696457 2.355327 12 C 3.714210 4.016519 4.690831 3.110922 3.545402 13 H 3.127224 3.370476 4.065694 2.354600 3.409740 14 H 4.525260 4.953018 5.406217 3.785151 4.362397 15 H 4.343548 4.401999 5.393137 3.860974 4.148361 16 O 2.453795 3.374669 2.677693 2.795815 1.416017 17 O 2.798858 3.812059 3.111908 2.575612 2.281008 18 H 4.721401 4.513518 5.478847 5.340030 3.646052 19 O 3.773075 3.972350 4.569915 4.188769 2.454017 20 O 4.029704 3.961662 4.699465 4.724744 2.840943 6 7 8 9 10 6 H 0.000000 7 C 2.149984 0.000000 8 H 2.607435 1.097025 0.000000 9 C 3.422774 1.506711 2.153276 0.000000 10 H 4.006762 2.167147 2.899166 1.087193 0.000000 11 H 3.333926 2.187505 3.036665 1.357235 1.900441 12 C 4.503071 2.579019 2.640682 1.502175 2.198692 13 H 4.403454 2.820750 2.690564 2.157851 3.094790 14 H 5.368040 3.500230 3.705436 2.149651 2.509132 15 H 4.972100 2.917303 2.661383 2.146409 2.610721 16 O 1.976742 2.409324 3.328770 2.781112 3.258998 17 O 3.180202 2.830221 3.694673 2.460512 2.984003 18 H 3.265805 2.810015 2.745750 3.973751 4.018455 19 O 2.525873 1.421183 2.058065 2.329593 2.326117 20 O 2.367016 2.303946 2.494622 3.603030 3.742726 11 12 13 14 15 11 H 0.000000 12 C 2.304818 0.000000 13 H 2.588211 1.089974 0.000000 14 H 2.596807 1.088688 1.764752 0.000000 15 H 3.260177 1.094567 1.760984 1.762647 0.000000 16 O 1.963438 3.958769 3.970264 4.491847 4.768756 17 O 1.168213 3.325240 3.326398 3.580941 4.321189 18 H 4.828676 4.938763 5.322111 5.861944 4.737661 19 O 3.048069 3.597725 4.095461 4.398900 3.726708 20 O 4.232950 4.727284 5.032218 5.643421 4.741020 16 17 18 19 20 16 O 0.000000 17 O 1.388570 0.000000 18 H 4.508691 5.389624 0.000000 19 O 2.983965 3.671064 1.866013 0.000000 20 O 3.643766 4.641841 0.962161 1.425407 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 6 0 0.834837 -1.383834 1.471763 2 1 0 0.292462 -1.213254 2.401615 3 1 0 1.134493 -2.429559 1.433086 4 1 0 1.735405 -0.774192 1.473023 5 6 0 -0.062322 -1.067257 0.289519 6 1 0 -0.963253 -1.677761 0.326927 7 6 0 -0.503000 0.420684 0.242493 8 1 0 -0.716407 0.740626 1.269897 9 6 0 0.530197 1.317823 -0.388240 10 1 0 0.154159 1.820252 -1.276018 11 1 0 1.340787 0.375793 -0.933778 12 6 0 1.376525 2.164931 0.518770 13 1 0 1.842221 1.572044 1.305951 14 1 0 2.164331 2.669774 -0.037768 15 1 0 0.767405 2.933951 1.004216 16 8 0 0.511468 -1.403702 -0.960550 17 8 0 1.711340 -0.719264 -1.101891 18 1 0 -3.304721 0.598550 0.364586 19 8 0 -1.675159 0.583647 -0.544430 20 8 0 -2.735687 -0.126969 0.089675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7869563 1.3681096 1.0626949 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.7120104458 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.6997022303 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.009477 0.014773 -0.011934 Ang= -2.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.816852022 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057336 0.000040979 0.000031238 2 1 0.000014789 0.000018800 -0.000005106 3 1 -0.000000157 0.000008273 0.000011443 4 1 0.000048715 0.000106390 -0.000013748 5 6 -0.000005135 -0.000011513 0.000012414 6 1 0.000013154 -0.000002118 -0.000056201 7 6 -0.000172660 0.000018978 -0.000123432 8 1 0.000097203 -0.000017986 0.000040220 9 6 0.000043784 0.000094644 0.000045536 10 1 -0.000017601 -0.000029141 -0.000002718 11 1 -0.000020857 0.000057082 -0.000035055 12 6 -0.000080823 0.000044507 0.000013215 13 1 0.000003717 -0.000120999 0.000044801 14 1 0.000006296 -0.000014861 0.000008163 15 1 0.000010255 -0.000002450 -0.000001432 16 8 0.000046101 0.000048688 0.000016735 17 8 0.000119414 -0.000244565 -0.000073955 18 1 -0.000068657 0.000025080 0.000013937 19 8 0.000087591 0.000051579 0.000024919 20 8 -0.000067792 -0.000071367 0.000049026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244565 RMS 0.000063086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517785 RMS 0.000116568 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21686 0.00107 0.00238 0.00379 0.00670 Eigenvalues --- 0.00967 0.01193 0.02401 0.03253 0.04000 Eigenvalues --- 0.04309 0.04465 0.04637 0.05586 0.05627 Eigenvalues --- 0.05729 0.06268 0.06769 0.07563 0.09707 Eigenvalues --- 0.11343 0.11854 0.12177 0.13198 0.14005 Eigenvalues --- 0.14339 0.14941 0.16220 0.17228 0.18213 Eigenvalues --- 0.19351 0.20757 0.23157 0.23935 0.25741 Eigenvalues --- 0.26922 0.27892 0.29620 0.30589 0.31134 Eigenvalues --- 0.31781 0.32532 0.32957 0.33058 0.33366 Eigenvalues --- 0.33575 0.33713 0.33840 0.34043 0.40478 Eigenvalues --- 0.48565 0.48968 0.61810 1.09576 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92273 0.15698 0.12550 0.10683 0.10636 D37 D26 D8 D30 D2 1 -0.08814 -0.06235 -0.06072 0.05891 -0.05834 RFO step: Lambda0=8.308181118D-08 Lambda=-6.74686335D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00561219 RMS(Int)= 0.00001740 Iteration 2 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05962 -0.00001 0.00000 -0.00006 -0.00006 2.05956 R2 2.05697 -0.00001 0.00000 -0.00005 -0.00005 2.05692 R3 2.05511 0.00010 0.00000 0.00033 0.00033 2.05544 R4 2.86766 -0.00002 0.00000 0.00001 0.00001 2.86768 R5 2.05780 -0.00001 0.00000 -0.00002 -0.00002 2.05778 R6 2.93387 0.00002 0.00000 0.00014 0.00014 2.93401 R7 2.67588 0.00018 0.00000 0.00008 0.00008 2.67596 R8 2.07308 0.00001 0.00000 -0.00001 -0.00001 2.07306 R9 2.84727 -0.00008 0.00000 -0.00002 -0.00002 2.84725 R10 2.68565 -0.00001 0.00000 -0.00083 -0.00083 2.68482 R11 2.05450 -0.00001 0.00000 -0.00004 -0.00004 2.05446 R12 2.83870 -0.00004 0.00000 -0.00002 -0.00002 2.83868 R13 2.20760 0.00006 0.00000 0.00091 0.00091 2.20852 R14 2.05975 0.00010 0.00000 0.00037 0.00037 2.06012 R15 2.05732 -0.00001 0.00000 -0.00001 -0.00001 2.05731 R16 2.06843 -0.00001 0.00000 -0.00008 -0.00008 2.06835 R17 2.62402 0.00000 0.00000 -0.00032 -0.00032 2.62370 R18 1.81822 0.00006 0.00000 0.00010 0.00010 1.81832 R19 2.69363 0.00015 0.00000 0.00054 0.00054 2.69416 A1 1.89407 0.00000 0.00000 0.00007 0.00007 1.89413 A2 1.90008 0.00001 0.00000 -0.00009 -0.00009 1.89999 A3 1.91538 0.00001 0.00000 0.00018 0.00018 1.91556 A4 1.88665 0.00003 0.00000 0.00029 0.00029 1.88694 A5 1.91292 0.00003 0.00000 0.00095 0.00095 1.91387 A6 1.95361 -0.00008 0.00000 -0.00136 -0.00136 1.95225 A7 1.92347 0.00019 0.00000 0.00130 0.00130 1.92478 A8 1.97289 -0.00040 0.00000 -0.00241 -0.00241 1.97048 A9 1.98083 -0.00003 0.00000 0.00027 0.00027 1.98109 A10 1.87918 0.00001 0.00000 0.00075 0.00075 1.87993 A11 1.80531 -0.00015 0.00000 -0.00089 -0.00089 1.80442 A12 1.89230 0.00042 0.00000 0.00116 0.00116 1.89346 A13 1.88216 -0.00008 0.00000 -0.00160 -0.00161 1.88056 A14 1.97001 -0.00001 0.00000 -0.00112 -0.00112 1.96889 A15 1.93989 0.00008 0.00000 0.00162 0.00162 1.94152 A16 1.93028 -0.00007 0.00000 -0.00139 -0.00140 1.92889 A17 1.90147 0.00000 0.00000 0.00069 0.00069 1.90216 A18 1.83953 0.00009 0.00000 0.00194 0.00194 1.84146 A19 1.96040 0.00010 0.00000 0.00094 0.00094 1.96133 A20 2.05936 -0.00033 0.00000 -0.00247 -0.00247 2.05689 A21 2.01231 0.00017 0.00000 0.00161 0.00161 2.01392 A22 1.94985 -0.00013 0.00000 -0.00151 -0.00151 1.94834 A23 1.93963 0.00003 0.00000 0.00071 0.00071 1.94034 A24 1.92886 0.00003 0.00000 0.00025 0.00025 1.92911 A25 1.88836 0.00004 0.00000 0.00014 0.00014 1.88850 A26 1.87510 0.00003 0.00000 0.00023 0.00023 1.87533 A27 1.87928 0.00000 0.00000 0.00022 0.00022 1.87950 A28 1.89958 0.00052 0.00000 0.00099 0.00099 1.90057 A29 1.74498 0.00001 0.00000 -0.00054 -0.00054 1.74444 A30 1.88616 0.00005 0.00000 -0.00033 -0.00033 1.88583 A31 1.76319 0.00006 0.00000 -0.00005 -0.00005 1.76313 D1 -1.00976 0.00000 0.00000 -0.01020 -0.01020 -1.01996 D2 1.09387 -0.00013 0.00000 -0.00994 -0.00994 1.08393 D3 -3.02503 0.00008 0.00000 -0.01010 -0.01010 -3.03513 D4 1.06865 0.00002 0.00000 -0.00942 -0.00942 1.05922 D5 -3.11091 -0.00011 0.00000 -0.00917 -0.00917 -3.12008 D6 -0.94662 0.00011 0.00000 -0.00933 -0.00933 -0.95595 D7 -3.12144 0.00003 0.00000 -0.00930 -0.00930 -3.13075 D8 -1.01781 -0.00009 0.00000 -0.00905 -0.00905 -1.02686 D9 1.14648 0.00012 0.00000 -0.00921 -0.00921 1.13727 D10 -0.69347 0.00003 0.00000 0.00242 0.00242 -0.69105 D11 1.44406 -0.00012 0.00000 -0.00120 -0.00120 1.44286 D12 -2.77659 0.00003 0.00000 0.00163 0.00163 -2.77496 D13 1.43522 0.00002 0.00000 0.00304 0.00304 1.43826 D14 -2.71045 -0.00013 0.00000 -0.00058 -0.00058 -2.71102 D15 -0.64791 0.00002 0.00000 0.00226 0.00226 -0.64565 D16 -2.90554 0.00004 0.00000 0.00293 0.00293 -2.90261 D17 -0.76801 -0.00011 0.00000 -0.00069 -0.00069 -0.76870 D18 1.29453 0.00004 0.00000 0.00214 0.00214 1.29667 D19 -1.01569 0.00022 0.00000 0.00177 0.00177 -1.01393 D20 -3.09982 0.00010 0.00000 0.00062 0.00062 -3.09920 D21 1.19178 0.00000 0.00000 -0.00029 -0.00029 1.19149 D22 2.08362 0.00012 0.00000 0.00208 0.00208 2.08570 D23 -1.79365 0.00014 0.00000 0.00294 0.00294 -1.79072 D24 -2.08921 -0.00004 0.00000 -0.00175 -0.00175 -2.09096 D25 0.31670 -0.00002 0.00000 -0.00090 -0.00090 0.31580 D26 -0.03675 -0.00003 0.00000 -0.00055 -0.00055 -0.03729 D27 2.36917 0.00000 0.00000 0.00031 0.00031 2.36947 D28 1.11287 -0.00003 0.00000 0.00021 0.00021 1.11308 D29 -0.95868 0.00002 0.00000 0.00077 0.00077 -0.95790 D30 -3.03050 0.00005 0.00000 0.00101 0.00101 -3.02949 D31 0.90469 0.00000 0.00000 -0.00547 -0.00547 0.89922 D32 3.01568 -0.00002 0.00000 -0.00584 -0.00584 3.00984 D33 -1.18211 0.00002 0.00000 -0.00494 -0.00494 -1.18705 D34 -2.99377 -0.00001 0.00000 -0.00493 -0.00493 -2.99870 D35 -0.88277 -0.00004 0.00000 -0.00531 -0.00531 -0.88808 D36 1.20262 0.00001 0.00000 -0.00440 -0.00440 1.19822 D37 -0.96044 -0.00009 0.00000 0.00130 0.00130 -0.95914 D38 1.96308 0.00003 0.00000 0.00315 0.00315 1.96623 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.028355 0.001800 NO RMS Displacement 0.005614 0.001200 NO Predicted change in Energy=-3.331885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791185 -1.390969 1.465541 2 1 0 0.205599 -1.238215 2.371949 3 1 0 1.110934 -2.430862 1.431517 4 1 0 1.679727 -0.765296 1.511341 5 6 0 -0.058008 -1.077909 0.247468 6 1 0 -0.944568 -1.710022 0.232833 7 6 0 -0.531051 0.400262 0.204475 8 1 0 -0.795762 0.696535 1.227020 9 6 0 0.510060 1.330465 -0.362062 10 1 0 0.164980 1.841855 -1.257239 11 1 0 1.366323 0.416052 -0.886615 12 6 0 1.294344 2.175741 0.600698 13 1 0 1.730209 1.575554 1.399611 14 1 0 2.100120 2.704096 0.093950 15 1 0 0.647901 2.924971 1.068400 16 8 0 0.580854 -1.380783 -0.979455 17 8 0 1.769755 -0.667752 -1.055326 18 1 0 -3.339638 0.515626 0.203853 19 8 0 -1.670602 0.551940 -0.630351 20 8 0 -2.741840 -0.192482 -0.055131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089872 0.000000 3 H 1.088473 1.768176 0.000000 4 H 1.087691 1.771257 1.761819 0.000000 5 C 1.517510 2.146767 2.144499 2.171365 0.000000 6 H 2.152720 2.474127 2.486271 3.068227 1.088931 7 C 2.558731 2.815175 3.495284 2.820278 1.552614 8 H 2.633053 2.461067 3.668504 2.888917 2.156956 9 C 3.290192 3.763726 4.210173 3.044664 2.548429 10 H 4.272799 4.760198 5.136180 4.093499 3.292246 11 H 3.021381 3.834334 3.680200 2.691467 2.355160 12 C 3.704395 3.997223 4.684516 3.102820 3.541167 13 H 3.112293 3.344723 4.054119 2.344058 3.400885 14 H 4.512663 4.931562 5.397718 3.771261 4.357137 15 H 4.336541 4.384859 5.388060 3.857322 4.146720 16 O 2.454047 3.375359 2.682618 2.791131 1.416056 17 O 2.799180 3.810279 3.118812 2.570097 2.281713 18 H 4.721298 4.510577 5.476909 5.342688 3.648336 19 O 3.772009 3.967189 4.570049 4.188874 2.455084 20 O 4.028781 3.958746 4.697268 4.725696 2.842270 6 7 8 9 10 6 H 0.000000 7 C 2.150605 0.000000 8 H 2.608078 1.097018 0.000000 9 C 3.422631 1.506702 2.152259 0.000000 10 H 4.008396 2.167776 2.899366 1.087171 0.000000 11 H 3.333702 2.188779 3.036566 1.358121 1.900921 12 C 4.499690 2.577088 2.636071 1.502166 2.199744 13 H 4.394407 2.814775 2.680110 2.156925 3.095111 14 H 5.364126 3.498989 3.701389 2.150140 2.512755 15 H 4.971648 2.917267 2.659934 2.146549 2.610546 16 O 1.976095 2.410424 3.328491 2.781555 3.261213 17 O 3.180130 2.832218 3.694897 2.461771 2.985666 18 H 3.269665 2.810955 2.747890 3.975474 4.021942 19 O 2.527585 1.420745 2.058173 2.330958 2.329426 20 O 2.369818 2.303547 2.494289 3.603945 3.746090 11 12 13 14 15 11 H 0.000000 12 C 2.305165 0.000000 13 H 2.589148 1.090167 0.000000 14 H 2.595209 1.088682 1.764990 0.000000 15 H 3.260811 1.094522 1.761254 1.762748 0.000000 16 O 1.963211 3.956617 3.964959 4.488497 4.768409 17 O 1.168697 3.324738 3.325763 3.577616 4.321623 18 H 4.831677 4.938345 5.315696 5.864507 4.738443 19 O 3.050746 3.597654 4.090726 4.401673 3.727262 20 O 4.235408 4.725396 5.024086 5.644197 4.740377 16 17 18 19 20 16 O 0.000000 17 O 1.388400 0.000000 18 H 4.512963 5.393682 0.000000 19 O 2.987699 3.674821 1.866251 0.000000 20 O 3.647839 4.645510 0.962212 1.425690 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 6 0 0.838346 -1.372938 1.475299 2 1 0 0.297359 -1.191236 2.403812 3 1 0 1.136439 -2.419437 1.447823 4 1 0 1.739763 -0.764272 1.468653 5 6 0 -0.058975 -1.066485 0.290504 6 1 0 -0.957125 -1.681031 0.328319 7 6 0 -0.505344 0.419693 0.239145 8 1 0 -0.717867 0.740714 1.266388 9 6 0 0.526542 1.318004 -0.392046 10 1 0 0.151094 1.818890 -1.280918 11 1 0 1.340699 0.376877 -0.936035 12 6 0 1.369466 2.165840 0.517434 13 1 0 1.829550 1.572542 1.307867 14 1 0 2.161379 2.668276 -0.035431 15 1 0 0.759171 2.936589 0.998542 16 8 0 0.517879 -1.405454 -0.957517 17 8 0 1.715449 -0.717760 -1.100908 18 1 0 -3.308389 0.590778 0.362168 19 8 0 -1.678402 0.577939 -0.546608 20 8 0 -2.736461 -0.133897 0.090883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7894262 1.3665118 1.0629903 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.7190701107 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.7067455215 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001205 0.000254 -0.001389 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.816853506 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047915 -0.000032906 -0.000007593 2 1 -0.000005316 -0.000030538 0.000005342 3 1 0.000027536 0.000007144 -0.000016216 4 1 -0.000035578 -0.000018039 0.000019769 5 6 0.000005150 -0.000018220 0.000020571 6 1 -0.000022346 0.000028364 0.000062612 7 6 0.000069559 -0.000016226 -0.000037193 8 1 -0.000063917 0.000026447 -0.000013721 9 6 -0.000010845 -0.000048414 -0.000029204 10 1 -0.000007190 0.000036473 0.000022730 11 1 -0.000020680 0.000002004 0.000028010 12 6 0.000056820 -0.000033093 -0.000000519 13 1 -0.000004906 0.000063156 -0.000025008 14 1 -0.000001140 0.000000855 -0.000004488 15 1 -0.000005377 -0.000002935 0.000002902 16 8 -0.000079665 -0.000041352 -0.000011963 17 8 0.000012999 0.000084265 0.000018684 18 1 -0.000009478 0.000004576 -0.000005390 19 8 0.000027262 0.000002495 -0.000032598 20 8 0.000019198 -0.000014055 0.000003271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084265 RMS 0.000031292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240309 RMS 0.000052845 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21664 -0.00021 0.00232 0.00540 0.00622 Eigenvalues --- 0.00967 0.01196 0.02401 0.03255 0.04001 Eigenvalues --- 0.04310 0.04475 0.04665 0.05587 0.05628 Eigenvalues --- 0.05751 0.06275 0.06771 0.07564 0.09708 Eigenvalues --- 0.11421 0.11859 0.12184 0.13215 0.14007 Eigenvalues --- 0.14350 0.14964 0.16268 0.17238 0.18253 Eigenvalues --- 0.19355 0.20767 0.23172 0.23962 0.25755 Eigenvalues --- 0.26935 0.27898 0.29637 0.30613 0.31149 Eigenvalues --- 0.31785 0.32534 0.32962 0.33058 0.33368 Eigenvalues --- 0.33575 0.33717 0.33838 0.34052 0.40496 Eigenvalues --- 0.48615 0.48971 0.61823 1.09782 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92296 0.15690 0.12486 0.10703 0.10597 D37 D26 D6 D30 D3 1 -0.08855 -0.06207 0.06085 0.05865 0.05768 RFO step: Lambda0=4.658435951D-08 Lambda=-2.14324888D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10722674 RMS(Int)= 0.00883612 Iteration 2 RMS(Cart)= 0.00962828 RMS(Int)= 0.00009427 Iteration 3 RMS(Cart)= 0.00010185 RMS(Int)= 0.00001910 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00000 0.00000 -0.00046 -0.00046 2.05909 R2 2.05692 0.00000 0.00000 -0.00046 -0.00046 2.05645 R3 2.05544 -0.00004 0.00000 0.00234 0.00234 2.05777 R4 2.86768 0.00003 0.00000 0.00061 0.00061 2.86829 R5 2.05778 0.00000 0.00000 -0.00040 -0.00040 2.05738 R6 2.93401 0.00000 0.00000 -0.00068 -0.00068 2.93334 R7 2.67596 -0.00008 0.00000 -0.00212 -0.00212 2.67384 R8 2.07306 0.00001 0.00000 -0.00057 -0.00057 2.07250 R9 2.84725 0.00004 0.00000 0.00132 0.00132 2.84857 R10 2.68482 -0.00001 0.00000 0.00031 0.00031 2.68513 R11 2.05446 0.00000 0.00000 0.00012 0.00012 2.05458 R12 2.83868 0.00003 0.00000 -0.00113 -0.00113 2.83755 R13 2.20852 0.00001 0.00000 0.00504 0.00504 2.21355 R14 2.06012 -0.00005 0.00000 0.00287 0.00287 2.06299 R15 2.05731 0.00000 0.00000 -0.00069 -0.00069 2.05662 R16 2.06835 0.00000 0.00000 -0.00038 -0.00038 2.06797 R17 2.62370 0.00004 0.00000 -0.00368 -0.00368 2.62002 R18 1.81832 0.00001 0.00000 0.00085 0.00085 1.81917 R19 2.69416 0.00000 0.00000 -0.00121 -0.00121 2.69295 A1 1.89413 0.00000 0.00000 0.00357 0.00358 1.89771 A2 1.89999 -0.00001 0.00000 -0.00366 -0.00366 1.89633 A3 1.91556 0.00001 0.00000 -0.00735 -0.00735 1.90821 A4 1.88694 -0.00001 0.00000 0.00036 0.00034 1.88728 A5 1.91387 -0.00001 0.00000 0.00279 0.00278 1.91665 A6 1.95225 0.00002 0.00000 0.00441 0.00440 1.95665 A7 1.92478 -0.00008 0.00000 0.00634 0.00635 1.93112 A8 1.97048 0.00019 0.00000 -0.02528 -0.02527 1.94521 A9 1.98109 0.00001 0.00000 0.00219 0.00222 1.98331 A10 1.87993 -0.00001 0.00000 0.00679 0.00676 1.88669 A11 1.80442 0.00007 0.00000 0.00122 0.00114 1.80557 A12 1.89346 -0.00020 0.00000 0.01155 0.01148 1.90494 A13 1.88056 0.00003 0.00000 -0.00760 -0.00764 1.87292 A14 1.96889 0.00000 0.00000 -0.00325 -0.00331 1.96558 A15 1.94152 -0.00003 0.00000 0.01020 0.01020 1.95172 A16 1.92889 0.00002 0.00000 -0.00476 -0.00480 1.92408 A17 1.90216 0.00000 0.00000 0.00114 0.00117 1.90333 A18 1.84146 -0.00002 0.00000 0.00468 0.00467 1.84613 A19 1.96133 -0.00004 0.00000 -0.00282 -0.00282 1.95852 A20 2.05689 0.00013 0.00000 -0.00508 -0.00508 2.05181 A21 2.01392 -0.00007 0.00000 0.00693 0.00692 2.02084 A22 1.94834 0.00006 0.00000 -0.00758 -0.00758 1.94075 A23 1.94034 -0.00001 0.00000 0.00245 0.00245 1.94279 A24 1.92911 -0.00001 0.00000 0.00152 0.00152 1.93063 A25 1.88850 -0.00002 0.00000 0.00109 0.00109 1.88958 A26 1.87533 -0.00002 0.00000 0.00037 0.00036 1.87570 A27 1.87950 0.00000 0.00000 0.00241 0.00240 1.88191 A28 1.90057 -0.00024 0.00000 -0.00293 -0.00293 1.89764 A29 1.74444 -0.00004 0.00000 -0.00494 -0.00494 1.73950 A30 1.88583 -0.00001 0.00000 0.00263 0.00263 1.88846 A31 1.76313 0.00000 0.00000 0.00642 0.00642 1.76956 D1 -1.01996 0.00002 0.00000 0.20987 0.20988 -0.81008 D2 1.08393 0.00008 0.00000 0.20590 0.20588 1.28981 D3 -3.03513 -0.00003 0.00000 0.20283 0.20285 -2.83228 D4 1.05922 0.00001 0.00000 0.21147 0.21147 1.27069 D5 -3.12008 0.00008 0.00000 0.20750 0.20747 -2.91261 D6 -0.95595 -0.00003 0.00000 0.20442 0.20444 -0.75151 D7 -3.13075 0.00001 0.00000 0.21662 0.21663 -2.91412 D8 -1.02686 0.00007 0.00000 0.21265 0.21263 -0.81423 D9 1.13727 -0.00004 0.00000 0.20957 0.20960 1.34686 D10 -0.69105 -0.00003 0.00000 0.06567 0.06563 -0.62542 D11 1.44286 0.00002 0.00000 0.05225 0.05225 1.49511 D12 -2.77496 -0.00003 0.00000 0.06306 0.06305 -2.71191 D13 1.43826 -0.00001 0.00000 0.06220 0.06216 1.50042 D14 -2.71102 0.00004 0.00000 0.04879 0.04878 -2.66224 D15 -0.64565 -0.00002 0.00000 0.05959 0.05958 -0.58607 D16 -2.90261 -0.00003 0.00000 0.07235 0.07237 -2.83024 D17 -0.76870 0.00002 0.00000 0.05894 0.05898 -0.70972 D18 1.29667 -0.00003 0.00000 0.06974 0.06978 1.36645 D19 -1.01393 -0.00009 0.00000 0.02749 0.02750 -0.98642 D20 -3.09920 -0.00005 0.00000 0.01792 0.01793 -3.08127 D21 1.19149 0.00001 0.00000 0.00492 0.00490 1.19639 D22 2.08570 -0.00002 0.00000 -0.10170 -0.10171 1.98399 D23 -1.79072 -0.00003 0.00000 -0.09989 -0.09989 -1.89061 D24 -2.09096 0.00004 0.00000 -0.11706 -0.11706 -2.20802 D25 0.31580 0.00002 0.00000 -0.11525 -0.11524 0.20057 D26 -0.03729 0.00003 0.00000 -0.11548 -0.11548 -0.15277 D27 2.36947 0.00002 0.00000 -0.11367 -0.11366 2.25581 D28 1.11308 0.00001 0.00000 0.00121 0.00119 1.11427 D29 -0.95790 -0.00001 0.00000 0.00369 0.00367 -0.95423 D30 -3.02949 -0.00002 0.00000 0.00614 0.00617 -3.02332 D31 0.89922 0.00000 0.00000 0.08667 0.08667 0.98590 D32 3.00984 0.00001 0.00000 0.08453 0.08454 3.09438 D33 -1.18705 0.00000 0.00000 0.09015 0.09016 -1.09689 D34 -2.99870 0.00000 0.00000 0.08436 0.08436 -2.91434 D35 -0.88808 0.00001 0.00000 0.08223 0.08222 -0.80586 D36 1.19822 0.00000 0.00000 0.08784 0.08784 1.28606 D37 -0.95914 0.00006 0.00000 -0.01314 -0.01314 -0.97227 D38 1.96623 0.00002 0.00000 -0.12003 -0.12003 1.84620 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.436593 0.001800 NO RMS Displacement 0.109295 0.001200 NO Predicted change in Energy=-6.486675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738509 -1.419131 1.460161 2 1 0 0.068875 -1.469251 2.318277 3 1 0 1.228403 -2.383688 1.342380 4 1 0 1.504998 -0.671851 1.659735 5 6 0 -0.065017 -1.094552 0.214044 6 1 0 -0.958319 -1.714639 0.160990 7 6 0 -0.508701 0.392835 0.196070 8 1 0 -0.730966 0.679600 1.231035 9 6 0 0.542653 1.304498 -0.383397 10 1 0 0.225896 1.753007 -1.321791 11 1 0 1.431736 0.383112 -0.840814 12 6 0 1.270675 2.215122 0.562889 13 1 0 1.750148 1.649833 1.364345 14 1 0 2.036125 2.791595 0.046944 15 1 0 0.576562 2.921315 1.028762 16 8 0 0.613519 -1.391004 -0.991670 17 8 0 1.821065 -0.709840 -1.001958 18 1 0 -3.260396 0.584594 0.385984 19 8 0 -1.670076 0.588092 -0.598956 20 8 0 -2.745166 -0.130841 -0.000555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089626 0.000000 3 H 1.088228 1.770050 0.000000 4 H 1.088927 1.769738 1.762840 0.000000 5 C 1.517832 2.141523 2.146613 2.175694 0.000000 6 H 2.157404 2.401922 2.573919 3.066198 1.088719 7 C 2.537061 2.881791 3.469962 2.707555 1.552256 8 H 2.572260 2.537597 3.638029 2.647591 2.150668 9 C 3.294726 3.900921 4.129319 3.001075 2.545907 10 H 4.250233 4.863917 5.021461 4.050375 3.248386 11 H 3.003852 3.907492 3.530278 2.714969 2.352974 12 C 3.781017 4.254447 4.664595 3.097192 3.586044 13 H 3.232821 3.669516 4.067185 2.353205 3.485637 14 H 4.627224 5.213812 5.395751 3.857286 4.420958 15 H 4.364837 4.604092 5.354093 3.764434 4.147599 16 O 2.455176 3.355370 2.609845 2.888228 1.414935 17 O 2.781556 3.830253 2.940907 2.680662 2.276834 18 H 4.600000 4.363035 5.465776 5.090194 3.613798 19 O 3.751024 3.970750 4.582733 4.095148 2.463427 20 O 3.991162 3.884217 4.761097 4.594905 2.856219 6 7 8 9 10 6 H 0.000000 7 C 2.155188 0.000000 8 H 2.632312 1.096717 0.000000 9 C 3.415327 1.507400 2.149184 0.000000 10 H 3.952919 2.166472 2.929967 1.087235 0.000000 11 H 3.334146 2.200118 3.009609 1.359652 1.887327 12 C 4.535742 2.573220 2.609754 1.501568 2.203890 13 H 4.483696 2.836777 2.667405 2.152185 3.090197 14 H 5.411640 3.500347 3.676873 2.151072 2.495803 15 H 4.959935 2.874783 2.603043 2.146960 2.648209 16 O 1.975863 2.419129 3.321966 2.764190 3.184970 17 O 3.176011 2.842354 3.664651 2.464653 2.951690 18 H 3.261388 2.764899 2.668549 3.946313 4.054123 19 O 2.527189 1.420909 2.058924 2.335781 2.339706 20 O 2.393186 2.305358 2.496123 3.607841 3.757892 11 12 13 14 15 11 H 0.000000 12 C 2.313565 0.000000 13 H 2.562946 1.091686 0.000000 14 H 2.637080 1.088317 1.766621 0.000000 15 H 3.266361 1.094321 1.762551 1.763837 0.000000 16 O 1.959522 3.981539 4.011162 4.538355 4.762311 17 O 1.171362 3.362600 3.342526 3.661489 4.342569 18 H 4.854043 4.818767 5.215119 5.747951 4.538245 19 O 3.117972 3.555998 4.084088 4.359878 3.625021 20 O 4.291468 4.684868 5.024101 5.603894 4.626988 16 17 18 19 20 16 O 0.000000 17 O 1.386455 0.000000 18 H 4.561593 5.424315 0.000000 19 O 3.047269 3.746346 1.870624 0.000000 20 O 3.721704 4.710469 0.962663 1.425049 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 6 0 0.815345 -1.361894 1.485923 2 1 0 0.156279 -1.430245 2.350934 3 1 0 1.346630 -2.305233 1.375979 4 1 0 1.549551 -0.578722 1.668531 5 6 0 -0.012905 -1.089967 0.243398 6 1 0 -0.878150 -1.749759 0.206850 7 6 0 -0.522514 0.375881 0.210405 8 1 0 -0.748097 0.666275 1.243639 9 6 0 0.482002 1.325515 -0.390758 10 1 0 0.137242 1.746958 -1.331824 11 1 0 1.407116 0.438495 -0.844643 12 6 0 1.177161 2.280110 0.536718 13 1 0 1.688448 1.747410 1.340829 14 1 0 1.911559 2.883068 0.006118 15 1 0 0.456473 2.960938 0.999990 16 8 0 0.667387 -1.372056 -0.964769 17 8 0 1.843269 -0.638145 -0.995329 18 1 0 -3.278217 0.447786 0.423939 19 8 0 -1.698468 0.508754 -0.576018 20 8 0 -2.735109 -0.249158 0.041810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7802305 1.3678666 1.0494153 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.0837918229 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.0714795572 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999435 -0.001916 0.017738 -0.028475 Ang= -3.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -497.816357208 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000648519 -0.000840146 0.000177645 2 1 0.000252329 0.000395906 0.000304022 3 1 -0.000284699 -0.000217910 0.000246414 4 1 0.000044655 -0.000728733 -0.000244460 5 6 -0.000220889 0.000168319 0.000619147 6 1 0.000142857 -0.000175430 0.000011888 7 6 0.000472742 -0.000774959 -0.000575677 8 1 -0.000580456 0.000250309 -0.000152006 9 6 0.000038859 -0.000427067 -0.000552216 10 1 -0.000249044 0.000444194 0.000243536 11 1 -0.000669063 0.000346900 0.000451124 12 6 0.000820354 -0.000526239 0.000091439 13 1 -0.000225665 0.000898891 -0.000172689 14 1 0.000226122 -0.000104450 0.000047704 15 1 -0.000010674 0.000124114 -0.000061782 16 8 -0.000885738 0.000058162 -0.000345203 17 8 0.000312479 0.000981943 0.000334883 18 1 -0.000065445 0.000140686 -0.000396662 19 8 -0.000314487 0.000304371 -0.000154640 20 8 0.000547245 -0.000318861 0.000127534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981943 RMS 0.000423238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004160346 RMS 0.000859935 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21681 0.00096 0.00152 0.00239 0.00634 Eigenvalues --- 0.00969 0.01197 0.02388 0.03241 0.03996 Eigenvalues --- 0.04309 0.04457 0.04608 0.05586 0.05624 Eigenvalues --- 0.05708 0.06269 0.06769 0.07564 0.09706 Eigenvalues --- 0.11341 0.11856 0.12177 0.13196 0.14002 Eigenvalues --- 0.14313 0.14941 0.16245 0.17236 0.18211 Eigenvalues --- 0.19352 0.20766 0.23171 0.23938 0.25746 Eigenvalues --- 0.26937 0.27887 0.29632 0.30607 0.31155 Eigenvalues --- 0.31781 0.32537 0.32958 0.33058 0.33367 Eigenvalues --- 0.33575 0.33714 0.33838 0.34043 0.40495 Eigenvalues --- 0.48611 0.48971 0.61746 1.09617 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.92313 -0.15726 -0.12406 -0.10735 -0.10585 D37 D26 D8 D2 D30 1 0.08893 0.06254 0.06206 0.05901 -0.05819 RFO step: Lambda0=2.178120831D-05 Lambda=-7.85188950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07646138 RMS(Int)= 0.00380690 Iteration 2 RMS(Cart)= 0.00407804 RMS(Int)= 0.00001823 Iteration 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.00001586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 0.00007 0.00000 0.00042 0.00042 2.05952 R2 2.05645 0.00004 0.00000 0.00033 0.00033 2.05678 R3 2.05777 -0.00051 0.00000 -0.00217 -0.00217 2.05561 R4 2.86829 0.00104 0.00000 0.00057 0.00057 2.86886 R5 2.05738 -0.00002 0.00000 0.00022 0.00022 2.05760 R6 2.93334 -0.00016 0.00000 0.00083 0.00083 2.93417 R7 2.67384 -0.00126 0.00000 0.00149 0.00149 2.67533 R8 2.07250 0.00004 0.00000 0.00055 0.00055 2.07304 R9 2.84857 0.00082 0.00000 -0.00072 -0.00072 2.84785 R10 2.68513 0.00012 0.00000 0.00017 0.00017 2.68530 R11 2.05458 0.00005 0.00000 -0.00004 -0.00004 2.05454 R12 2.83755 0.00057 0.00000 0.00100 0.00100 2.83856 R13 2.21355 0.00061 0.00000 -0.00650 -0.00650 2.20706 R14 2.06299 -0.00069 0.00000 -0.00277 -0.00277 2.06022 R15 2.05662 0.00008 0.00000 0.00061 0.00061 2.05723 R16 2.06797 0.00006 0.00000 0.00042 0.00042 2.06839 R17 2.62002 0.00034 0.00000 0.00419 0.00419 2.62422 R18 1.81917 -0.00002 0.00000 -0.00077 -0.00077 1.81840 R19 2.69295 -0.00039 0.00000 0.00096 0.00096 2.69392 A1 1.89771 -0.00018 0.00000 -0.00246 -0.00246 1.89526 A2 1.89633 -0.00024 0.00000 0.00178 0.00177 1.89810 A3 1.90821 0.00038 0.00000 0.00603 0.00603 1.91425 A4 1.88728 -0.00017 0.00000 -0.00066 -0.00066 1.88661 A5 1.91665 0.00001 0.00000 -0.00320 -0.00320 1.91346 A6 1.95665 0.00017 0.00000 -0.00159 -0.00160 1.95505 A7 1.93112 -0.00115 0.00000 -0.00559 -0.00559 1.92553 A8 1.94521 0.00287 0.00000 0.02246 0.02247 1.96769 A9 1.98331 0.00031 0.00000 -0.00246 -0.00243 1.98088 A10 1.88669 0.00001 0.00000 -0.00607 -0.00610 1.88059 A11 1.80557 0.00103 0.00000 0.00012 0.00006 1.80562 A12 1.90494 -0.00329 0.00000 -0.01066 -0.01070 1.89424 A13 1.87292 0.00051 0.00000 0.00680 0.00677 1.87969 A14 1.96558 -0.00062 0.00000 0.00378 0.00373 1.96931 A15 1.95172 -0.00019 0.00000 -0.00896 -0.00896 1.94276 A16 1.92408 0.00040 0.00000 0.00444 0.00440 1.92848 A17 1.90333 -0.00007 0.00000 -0.00095 -0.00092 1.90240 A18 1.84613 -0.00002 0.00000 -0.00528 -0.00528 1.84085 A19 1.95852 -0.00055 0.00000 0.00139 0.00140 1.95992 A20 2.05181 0.00181 0.00000 0.00806 0.00806 2.05987 A21 2.02084 -0.00094 0.00000 -0.00690 -0.00691 2.01393 A22 1.94075 0.00091 0.00000 0.00819 0.00819 1.94894 A23 1.94279 -0.00009 0.00000 -0.00266 -0.00266 1.94013 A24 1.93063 -0.00015 0.00000 -0.00130 -0.00131 1.92932 A25 1.88958 -0.00037 0.00000 -0.00155 -0.00155 1.88803 A26 1.87570 -0.00033 0.00000 -0.00093 -0.00094 1.87476 A27 1.88191 0.00000 0.00000 -0.00199 -0.00200 1.87991 A28 1.89764 -0.00416 0.00000 0.00024 0.00024 1.89788 A29 1.73950 -0.00116 0.00000 0.00318 0.00318 1.74268 A30 1.88846 -0.00019 0.00000 -0.00216 -0.00216 1.88630 A31 1.76956 -0.00034 0.00000 -0.00597 -0.00597 1.76359 D1 -0.81008 -0.00043 0.00000 -0.12931 -0.12930 -0.93938 D2 1.28981 0.00072 0.00000 -0.12580 -0.12581 1.16400 D3 -2.83228 -0.00116 0.00000 -0.12416 -0.12415 -2.95643 D4 1.27069 -0.00041 0.00000 -0.13057 -0.13057 1.14012 D5 -2.91261 0.00074 0.00000 -0.12707 -0.12708 -3.03969 D6 -0.75151 -0.00114 0.00000 -0.12542 -0.12542 -0.87693 D7 -2.91412 -0.00050 0.00000 -0.13461 -0.13461 -3.04873 D8 -0.81423 0.00065 0.00000 -0.13111 -0.13112 -0.94536 D9 1.34686 -0.00123 0.00000 -0.12947 -0.12945 1.21741 D10 -0.62542 -0.00028 0.00000 -0.05281 -0.05283 -0.67825 D11 1.49511 0.00018 0.00000 -0.04030 -0.04030 1.45481 D12 -2.71191 -0.00040 0.00000 -0.05073 -0.05074 -2.76264 D13 1.50042 0.00010 0.00000 -0.04970 -0.04973 1.45069 D14 -2.66224 0.00056 0.00000 -0.03719 -0.03719 -2.69944 D15 -0.58607 -0.00002 0.00000 -0.04762 -0.04763 -0.63371 D16 -2.83024 -0.00030 0.00000 -0.05787 -0.05786 -2.88810 D17 -0.70972 0.00016 0.00000 -0.04536 -0.04532 -0.75504 D18 1.36645 -0.00043 0.00000 -0.05579 -0.05576 1.31069 D19 -0.98642 -0.00156 0.00000 -0.01999 -0.01998 -1.00641 D20 -3.08127 -0.00100 0.00000 -0.01198 -0.01198 -3.09325 D21 1.19639 -0.00013 0.00000 -0.00058 -0.00059 1.19580 D22 1.98399 -0.00028 0.00000 0.07078 0.07076 2.05475 D23 -1.89061 -0.00034 0.00000 0.07078 0.07078 -1.81983 D24 -2.20802 0.00023 0.00000 0.08499 0.08499 -2.12303 D25 0.20057 0.00017 0.00000 0.08500 0.08501 0.28558 D26 -0.15277 0.00034 0.00000 0.08316 0.08315 -0.06962 D27 2.25581 0.00029 0.00000 0.08317 0.08318 2.33899 D28 1.11427 0.00027 0.00000 -0.00474 -0.00476 1.10951 D29 -0.95423 -0.00019 0.00000 -0.00708 -0.00708 -0.96131 D30 -3.02332 -0.00062 0.00000 -0.00892 -0.00889 -3.03221 D31 0.98590 -0.00025 0.00000 -0.06142 -0.06141 0.92449 D32 3.09438 -0.00016 0.00000 -0.05960 -0.05959 3.03478 D33 -1.09689 -0.00033 0.00000 -0.06472 -0.06471 -1.16160 D34 -2.91434 -0.00009 0.00000 -0.05772 -0.05772 -2.97206 D35 -0.80586 0.00000 0.00000 -0.05589 -0.05591 -0.86177 D36 1.28606 -0.00017 0.00000 -0.06102 -0.06102 1.22503 D37 -0.97227 0.00078 0.00000 0.00795 0.00795 -0.96433 D38 1.84620 0.00068 0.00000 0.10730 0.10730 1.95350 Item Value Threshold Converged? Maximum Force 0.004160 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.283857 0.001800 NO RMS Displacement 0.076441 0.001200 NO Predicted change in Energy=-4.774976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778433 -1.404367 1.465212 2 1 0 0.165056 -1.329706 2.362969 3 1 0 1.159630 -2.420976 1.388982 4 1 0 1.627503 -0.731747 1.564847 5 6 0 -0.062636 -1.082001 0.243159 6 1 0 -0.953200 -1.708079 0.221098 7 6 0 -0.524758 0.399880 0.206499 8 1 0 -0.779340 0.695285 1.231852 9 6 0 0.519410 1.324110 -0.365007 10 1 0 0.181823 1.816036 -1.273896 11 1 0 1.382290 0.404525 -0.870552 12 6 0 1.291965 2.191133 0.587744 13 1 0 1.744058 1.605607 1.388587 14 1 0 2.084608 2.731375 0.072969 15 1 0 0.633522 2.930672 1.054177 16 8 0 0.581869 -1.382767 -0.980943 17 8 0 1.778775 -0.681023 -1.039176 18 1 0 -3.327754 0.533949 0.235774 19 8 0 -1.669157 0.563697 -0.619791 20 8 0 -2.741574 -0.176796 -0.042027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089850 0.000000 3 H 1.088401 1.768813 0.000000 4 H 1.087780 1.770115 1.761627 0.000000 5 C 1.518133 2.146344 2.144691 2.173962 0.000000 6 H 2.153744 2.445664 2.517186 3.069026 1.088836 7 C 2.556946 2.849153 3.491799 2.785304 1.552698 8 H 2.624814 2.504375 3.673605 2.817836 2.156368 9 C 3.295661 3.822323 4.184737 3.029646 2.549120 10 H 4.269620 4.808613 5.098951 4.079173 3.280219 11 H 3.015382 3.865860 3.624710 2.698594 2.353280 12 C 3.736480 4.100933 4.683059 3.100087 3.559085 13 H 3.162000 3.472568 4.068775 2.346886 3.435024 14 H 4.555084 5.041940 5.397610 3.798402 4.379665 15 H 4.356892 4.481430 5.387859 3.829111 4.152581 16 O 2.454135 3.370207 2.651081 2.828113 1.415724 17 O 2.792109 3.820925 3.050693 2.608906 2.279466 18 H 4.704185 4.494206 5.495279 5.284221 3.643123 19 O 3.769776 3.980724 4.576623 4.161584 2.456403 20 O 4.021088 3.944832 4.722661 4.688161 2.842083 6 7 8 9 10 6 H 0.000000 7 C 2.151108 0.000000 8 H 2.613046 1.097007 0.000000 9 C 3.421442 1.507019 2.152239 0.000000 10 H 3.992828 2.167101 2.908383 1.087215 0.000000 11 H 3.333063 2.190181 3.029404 1.358593 1.896358 12 C 4.514316 2.579616 2.634908 1.502100 2.199730 13 H 4.429306 2.828186 2.687153 2.157336 3.094136 14 H 5.381354 3.501784 3.700118 2.149899 2.504493 15 H 4.972898 2.909481 2.650416 2.146659 2.620375 16 O 1.976656 2.410907 3.326808 2.776771 3.237005 17 O 3.179123 2.833077 3.687241 2.461923 2.973324 18 H 3.265794 2.806353 2.740915 3.973155 4.029885 19 O 2.525996 1.420999 2.058561 2.330872 2.328590 20 O 2.369038 2.304038 2.496729 3.604310 3.746349 11 12 13 14 15 11 H 0.000000 12 C 2.307976 0.000000 13 H 2.584025 1.090220 0.000000 14 H 2.607243 1.088640 1.764704 0.000000 15 H 3.262921 1.094543 1.760942 1.762991 0.000000 16 O 1.961446 3.967086 3.986945 4.505010 4.769710 17 O 1.167925 3.336635 3.335254 3.602064 4.328750 18 H 4.839961 4.920563 5.310434 5.843701 4.701677 19 O 3.065868 3.588165 4.095021 4.389703 3.702306 20 O 4.246251 4.719442 5.034334 5.635842 4.716916 16 17 18 19 20 16 O 0.000000 17 O 1.388675 0.000000 18 H 4.520990 5.401694 0.000000 19 O 2.997711 3.689641 1.866499 0.000000 20 O 3.658033 4.656405 0.962257 1.425560 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 6 0 0.829051 -1.383488 1.473831 2 1 0 0.250058 -1.290258 2.392443 3 1 0 1.199615 -2.404149 1.399323 4 1 0 1.686195 -0.716218 1.531457 5 6 0 -0.054479 -1.073100 0.278940 6 1 0 -0.949857 -1.692320 0.299640 7 6 0 -0.506664 0.411687 0.236422 8 1 0 -0.720740 0.724714 1.265795 9 6 0 0.522338 1.318740 -0.387692 10 1 0 0.154830 1.799426 -1.290973 11 1 0 1.358989 0.384702 -0.910534 12 6 0 1.336190 2.194004 0.522177 13 1 0 1.813410 1.617172 1.314708 14 1 0 2.113115 2.719996 -0.029961 15 1 0 0.701042 2.945796 1.001156 16 8 0 0.541809 -1.397626 -0.963395 17 8 0 1.740882 -0.706418 -1.076857 18 1 0 -3.305562 0.568532 0.367509 19 8 0 -1.679759 0.572005 -0.549318 20 8 0 -2.735397 -0.151018 0.079242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7830689 1.3690081 1.0587969 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.4924304348 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.4801337296 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 0.000316 -0.014038 0.023897 Ang= 3.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.816810024 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083028 0.000185307 -0.000053812 2 1 -0.000018974 0.000147488 -0.000030969 3 1 -0.000144168 -0.000067588 0.000040326 4 1 0.000122803 -0.000117576 -0.000108975 5 6 0.000068491 -0.000016998 0.000026213 6 1 0.000072074 -0.000143532 -0.000027181 7 6 0.000091031 -0.000089793 0.000239984 8 1 -0.000093743 0.000032634 -0.000013096 9 6 -0.000002964 -0.000008095 -0.000098073 10 1 -0.000093014 0.000076832 0.000082712 11 1 0.000095635 -0.000121937 -0.000039844 12 6 0.000032165 -0.000072918 -0.000011525 13 1 -0.000057185 -0.000014631 0.000036505 14 1 0.000005529 -0.000038739 -0.000003137 15 1 -0.000007037 0.000030373 -0.000038676 16 8 0.000057560 0.000112177 0.000029715 17 8 -0.000083947 0.000120074 -0.000008052 18 1 -0.000034722 -0.000013932 -0.000022380 19 8 0.000077662 -0.000009567 -0.000060685 20 8 -0.000004167 0.000010423 0.000060953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239984 RMS 0.000079266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226606 RMS 0.000063528 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21656 0.00144 0.00236 0.00417 0.00480 Eigenvalues --- 0.00963 0.01198 0.02386 0.03246 0.03996 Eigenvalues --- 0.04308 0.04463 0.04622 0.05586 0.05626 Eigenvalues --- 0.05719 0.06272 0.06771 0.07565 0.09708 Eigenvalues --- 0.11385 0.11857 0.12181 0.13205 0.14004 Eigenvalues --- 0.14323 0.14948 0.16258 0.17249 0.18232 Eigenvalues --- 0.19357 0.20763 0.23180 0.23952 0.25771 Eigenvalues --- 0.26946 0.27899 0.29640 0.30614 0.31158 Eigenvalues --- 0.31785 0.32532 0.32959 0.33057 0.33368 Eigenvalues --- 0.33573 0.33715 0.33835 0.34044 0.40518 Eigenvalues --- 0.48628 0.48970 0.61775 1.09816 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.92321 -0.15673 -0.12401 -0.10718 -0.10568 D37 D26 D8 D2 D30 1 0.08854 0.06140 0.06134 0.05838 -0.05830 RFO step: Lambda0=1.725003429D-07 Lambda=-8.31922532D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03056226 RMS(Int)= 0.00080535 Iteration 2 RMS(Cart)= 0.00084487 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 0.00000 0.00000 0.00001 0.00001 2.05953 R2 2.05678 0.00001 0.00000 0.00021 0.00021 2.05699 R3 2.05561 0.00001 0.00000 -0.00020 -0.00020 2.05541 R4 2.86886 -0.00023 0.00000 -0.00184 -0.00184 2.86701 R5 2.05760 0.00002 0.00000 0.00025 0.00025 2.05785 R6 2.93417 -0.00007 0.00000 -0.00054 -0.00054 2.93364 R7 2.67533 0.00002 0.00000 0.00034 0.00034 2.67567 R8 2.07304 0.00002 0.00000 0.00005 0.00005 2.07310 R9 2.84785 -0.00009 0.00000 -0.00066 -0.00066 2.84719 R10 2.68530 -0.00002 0.00000 -0.00010 -0.00010 2.68520 R11 2.05454 -0.00001 0.00000 -0.00009 -0.00009 2.05445 R12 2.83856 -0.00008 0.00000 0.00003 0.00003 2.83859 R13 2.20706 -0.00015 0.00000 0.00137 0.00137 2.20843 R14 2.06022 0.00001 0.00000 -0.00016 -0.00016 2.06006 R15 2.05723 -0.00001 0.00000 0.00001 0.00001 2.05724 R16 2.06839 0.00001 0.00000 0.00001 0.00001 2.06840 R17 2.62422 0.00001 0.00000 -0.00069 -0.00069 2.62353 R18 1.81840 0.00000 0.00000 -0.00006 -0.00006 1.81835 R19 2.69392 0.00004 0.00000 -0.00006 -0.00006 2.69385 A1 1.89526 0.00005 0.00000 -0.00091 -0.00091 1.89435 A2 1.89810 0.00005 0.00000 0.00235 0.00235 1.90045 A3 1.91425 -0.00009 0.00000 0.00020 0.00020 1.91445 A4 1.88661 0.00001 0.00000 0.00019 0.00019 1.88680 A5 1.91346 -0.00005 0.00000 -0.00008 -0.00008 1.91338 A6 1.95505 0.00003 0.00000 -0.00173 -0.00173 1.95332 A7 1.92553 0.00001 0.00000 -0.00125 -0.00125 1.92429 A8 1.96769 -0.00014 0.00000 0.00197 0.00197 1.96966 A9 1.98088 0.00004 0.00000 0.00079 0.00079 1.98168 A10 1.88059 0.00003 0.00000 -0.00039 -0.00039 1.88020 A11 1.80562 -0.00003 0.00000 -0.00065 -0.00065 1.80498 A12 1.89424 0.00009 0.00000 -0.00076 -0.00077 1.89348 A13 1.87969 0.00003 0.00000 0.00137 0.00137 1.88106 A14 1.96931 0.00000 0.00000 -0.00038 -0.00038 1.96893 A15 1.94276 -0.00002 0.00000 -0.00161 -0.00161 1.94115 A16 1.92848 0.00001 0.00000 0.00062 0.00062 1.92910 A17 1.90240 -0.00001 0.00000 -0.00043 -0.00043 1.90198 A18 1.84085 0.00000 0.00000 0.00038 0.00038 1.84123 A19 1.95992 0.00003 0.00000 0.00103 0.00102 1.96094 A20 2.05987 -0.00008 0.00000 -0.00302 -0.00302 2.05685 A21 2.01393 0.00002 0.00000 -0.00059 -0.00059 2.01335 A22 1.94894 -0.00002 0.00000 -0.00044 -0.00044 1.94850 A23 1.94013 -0.00001 0.00000 0.00017 0.00017 1.94030 A24 1.92932 -0.00002 0.00000 -0.00048 -0.00048 1.92884 A25 1.88803 0.00003 0.00000 0.00069 0.00069 1.88872 A26 1.87476 0.00001 0.00000 0.00040 0.00040 1.87516 A27 1.87991 0.00001 0.00000 -0.00031 -0.00031 1.87960 A28 1.89788 0.00018 0.00000 0.00248 0.00248 1.90036 A29 1.74268 0.00011 0.00000 0.00179 0.00179 1.74447 A30 1.88630 -0.00001 0.00000 -0.00027 -0.00027 1.88603 A31 1.76359 0.00004 0.00000 0.00012 0.00012 1.76371 D1 -0.93938 -0.00008 0.00000 -0.06791 -0.06791 -1.00730 D2 1.16400 -0.00012 0.00000 -0.06796 -0.06796 1.09603 D3 -2.95643 -0.00007 0.00000 -0.06677 -0.06677 -3.02320 D4 1.14012 -0.00010 0.00000 -0.06895 -0.06895 1.07117 D5 -3.03969 -0.00014 0.00000 -0.06899 -0.06900 -3.10869 D6 -0.87693 -0.00010 0.00000 -0.06780 -0.06780 -0.94473 D7 -3.04873 -0.00011 0.00000 -0.06988 -0.06988 -3.11861 D8 -0.94536 -0.00015 0.00000 -0.06993 -0.06993 -1.01528 D9 1.21741 -0.00010 0.00000 -0.06874 -0.06874 1.14867 D10 -0.67825 0.00000 0.00000 -0.01201 -0.01201 -0.69026 D11 1.45481 0.00002 0.00000 -0.01051 -0.01051 1.44430 D12 -2.76264 0.00000 0.00000 -0.01140 -0.01140 -2.77404 D13 1.45069 -0.00005 0.00000 -0.01259 -0.01259 1.43810 D14 -2.69944 -0.00002 0.00000 -0.01110 -0.01110 -2.71053 D15 -0.63371 -0.00004 0.00000 -0.01198 -0.01198 -0.64568 D16 -2.88810 -0.00003 0.00000 -0.01389 -0.01389 -2.90199 D17 -0.75504 0.00000 0.00000 -0.01240 -0.01240 -0.76744 D18 1.31069 -0.00002 0.00000 -0.01328 -0.01328 1.29741 D19 -1.00641 0.00004 0.00000 -0.00647 -0.00647 -1.01288 D20 -3.09325 0.00003 0.00000 -0.00497 -0.00496 -3.09821 D21 1.19580 -0.00003 0.00000 -0.00390 -0.00390 1.19190 D22 2.05475 0.00003 0.00000 0.02985 0.02985 2.08460 D23 -1.81983 0.00001 0.00000 0.02654 0.02654 -1.79329 D24 -2.12303 0.00007 0.00000 0.03179 0.03179 -2.09124 D25 0.28558 0.00005 0.00000 0.02848 0.02848 0.31406 D26 -0.06962 0.00006 0.00000 0.03181 0.03181 -0.03781 D27 2.33899 0.00004 0.00000 0.02850 0.02850 2.36749 D28 1.10951 0.00003 0.00000 0.00448 0.00448 1.11399 D29 -0.96131 0.00001 0.00000 0.00404 0.00404 -0.95727 D30 -3.03221 0.00001 0.00000 0.00333 0.00333 -3.02889 D31 0.92449 -0.00005 0.00000 -0.02388 -0.02388 0.90061 D32 3.03478 -0.00003 0.00000 -0.02318 -0.02319 3.01160 D33 -1.16160 -0.00004 0.00000 -0.02377 -0.02377 -1.18537 D34 -2.97206 -0.00006 0.00000 -0.02669 -0.02669 -2.99875 D35 -0.86177 -0.00005 0.00000 -0.02599 -0.02599 -0.88776 D36 1.22503 -0.00005 0.00000 -0.02658 -0.02658 1.19845 D37 -0.96433 -0.00003 0.00000 0.00442 0.00442 -0.95991 D38 1.95350 0.00007 0.00000 0.00437 0.00437 1.95787 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.150948 0.001800 NO RMS Displacement 0.030549 0.001200 NO Predicted change in Energy=-4.370894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789490 -1.391425 1.465512 2 1 0 0.198546 -1.249828 2.370232 3 1 0 1.118247 -2.428336 1.425638 4 1 0 1.672546 -0.758672 1.519126 5 6 0 -0.058364 -1.078372 0.246943 6 1 0 -0.945286 -1.710042 0.232421 7 6 0 -0.530189 0.399992 0.204381 8 1 0 -0.794692 0.696721 1.226867 9 6 0 0.511192 1.329422 -0.362839 10 1 0 0.165868 1.840114 -1.258315 11 1 0 1.367909 0.414789 -0.885854 12 6 0 1.294427 2.176448 0.599162 13 1 0 1.730926 1.577673 1.398742 14 1 0 2.099403 2.705452 0.091900 15 1 0 0.646809 2.925145 1.066159 16 8 0 0.580785 -1.381186 -0.979669 17 8 0 1.770403 -0.669380 -1.054156 18 1 0 -3.335665 0.518500 0.211206 19 8 0 -1.669965 0.552256 -0.630375 20 8 0 -2.741869 -0.190466 -0.054604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089854 0.000000 3 H 1.088510 1.768329 0.000000 4 H 1.087676 1.771522 1.761751 0.000000 5 C 1.517159 2.145636 2.143860 2.171798 0.000000 6 H 2.152087 2.467870 2.489554 3.068185 1.088967 7 C 2.557573 2.818487 3.494030 2.814800 1.552414 8 H 2.631908 2.466345 3.669445 2.879383 2.157171 9 C 3.289882 3.770935 4.205699 3.041491 2.548273 10 H 4.272117 4.766042 5.131304 4.091203 3.291449 11 H 3.020911 3.839330 3.672694 2.693277 2.355210 12 C 3.706109 4.009615 4.681681 3.099070 3.542309 13 H 3.115494 3.359574 4.052678 2.340172 3.403347 14 H 4.515205 4.944521 5.394191 3.770853 4.358591 15 H 4.337351 4.396810 5.386207 3.850690 4.146870 16 O 2.454093 3.374195 2.677851 2.797042 1.415904 17 O 2.798619 3.812359 3.109439 2.576689 2.281342 18 H 4.715719 4.503224 5.476862 5.331417 3.645817 19 O 3.770883 3.967679 4.570038 4.184647 2.454770 20 O 4.027847 3.955770 4.701029 4.720863 2.842624 6 7 8 9 10 6 H 0.000000 7 C 2.150659 0.000000 8 H 2.608469 1.097036 0.000000 9 C 3.422572 1.506669 2.152396 0.000000 10 H 4.007563 2.167469 2.899336 1.087167 0.000000 11 H 3.334114 2.188974 3.036433 1.357963 1.901363 12 C 4.500625 2.576989 2.635911 1.502117 2.199315 13 H 4.396759 2.815328 2.680367 2.156976 3.094872 14 H 5.365301 3.498935 3.701207 2.150037 2.512060 15 H 4.971402 2.916227 2.658876 2.146336 2.609938 16 O 1.976411 2.410152 3.328429 2.780776 3.259843 17 O 3.180130 2.831994 3.694457 2.461450 2.985594 18 H 3.268144 2.807987 2.742239 3.973089 4.020807 19 O 2.527364 1.420948 2.058232 2.330882 2.328770 20 O 2.370486 2.303746 2.494147 3.603814 3.745278 11 12 13 14 15 11 H 0.000000 12 C 2.305237 0.000000 13 H 2.589104 1.090134 0.000000 14 H 2.595808 1.088644 1.765077 0.000000 15 H 3.260710 1.094551 1.761136 1.762803 0.000000 16 O 1.963134 3.957115 3.966675 4.489440 4.768045 17 O 1.168652 3.325470 3.326787 3.579269 4.321898 18 H 4.830933 4.933260 5.310597 5.859774 4.731066 19 O 3.051696 3.596857 4.090826 4.400689 3.725087 20 O 4.236460 4.724551 5.024384 5.643201 4.737751 16 17 18 19 20 16 O 0.000000 17 O 1.388312 0.000000 18 H 4.512823 5.392971 0.000000 19 O 2.987655 3.675339 1.866535 0.000000 20 O 3.648779 4.646403 0.962227 1.425527 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 6 0 0.836751 -1.372937 1.475619 2 1 0 0.289272 -1.203123 2.402556 3 1 0 1.144657 -2.416441 1.441741 4 1 0 1.732584 -0.756076 1.477737 5 6 0 -0.058668 -1.067018 0.289698 6 1 0 -0.956606 -1.681984 0.326775 7 6 0 -0.505182 0.418926 0.238839 8 1 0 -0.718562 0.739876 1.265946 9 6 0 0.526537 1.317628 -0.391986 10 1 0 0.151001 1.817731 -1.281257 11 1 0 1.342516 0.377251 -0.934141 12 6 0 1.366923 2.167745 0.517634 13 1 0 1.827677 1.576055 1.308837 14 1 0 2.157954 2.671763 -0.034977 15 1 0 0.754319 2.937236 0.997886 16 8 0 0.519739 -1.404988 -0.957702 17 8 0 1.717511 -0.717315 -1.098616 18 1 0 -3.304986 0.590514 0.367071 19 8 0 -1.678019 0.576884 -0.547668 20 8 0 -2.736479 -0.134440 0.089362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7892651 1.3668852 1.0629337 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.7431631898 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.7308368294 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001557 -0.003343 0.004257 Ang= 0.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.816853378 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130784 -0.000204492 0.000056260 2 1 0.000067531 0.000004426 0.000057251 3 1 0.000014451 0.000014193 0.000041589 4 1 -0.000033539 -0.000011879 0.000017199 5 6 -0.000085234 0.000059899 0.000033446 6 1 0.000005749 0.000035048 -0.000017161 7 6 -0.000086198 -0.000033120 -0.000190878 8 1 -0.000025623 0.000004282 -0.000013172 9 6 -0.000012620 0.000014250 0.000010967 10 1 0.000013371 -0.000001799 -0.000015599 11 1 -0.000084789 0.000074417 0.000031132 12 6 0.000024134 -0.000001857 0.000032188 13 1 0.000021303 0.000056879 -0.000020904 14 1 0.000023294 0.000010059 0.000002788 15 1 0.000016320 0.000005033 -0.000004471 16 8 -0.000088066 -0.000073533 -0.000046047 17 8 0.000086785 0.000014494 0.000019013 18 1 -0.000012442 0.000025560 -0.000029842 19 8 0.000008706 0.000076871 0.000014963 20 8 0.000016086 -0.000068731 0.000021278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204492 RMS 0.000056425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285814 RMS 0.000072441 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21652 0.00117 0.00145 0.00516 0.00577 Eigenvalues --- 0.00981 0.01222 0.02403 0.03240 0.03998 Eigenvalues --- 0.04306 0.04471 0.04654 0.05587 0.05628 Eigenvalues --- 0.05756 0.06283 0.06778 0.07571 0.09707 Eigenvalues --- 0.11514 0.11877 0.12196 0.13237 0.14007 Eigenvalues --- 0.14343 0.14991 0.16339 0.17257 0.18308 Eigenvalues --- 0.19363 0.20770 0.23192 0.24008 0.25786 Eigenvalues --- 0.26965 0.27914 0.29667 0.30663 0.31205 Eigenvalues --- 0.31798 0.32547 0.32967 0.33058 0.33374 Eigenvalues --- 0.33574 0.33721 0.33841 0.34060 0.40533 Eigenvalues --- 0.48717 0.48974 0.61805 1.10165 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92310 0.15665 0.12313 0.10753 0.10521 D37 D8 D26 D6 D2 1 -0.08888 -0.06063 -0.06031 0.05737 -0.05732 RFO step: Lambda0=1.435883159D-07 Lambda=-3.02580171D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00426635 RMS(Int)= 0.00001803 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 0.00001 0.00000 0.00004 0.00004 2.05957 R2 2.05699 -0.00001 0.00000 -0.00006 -0.00006 2.05692 R3 2.05541 -0.00003 0.00000 -0.00011 -0.00011 2.05530 R4 2.86701 0.00028 0.00000 0.00073 0.00073 2.86774 R5 2.05785 -0.00002 0.00000 -0.00007 -0.00007 2.05778 R6 2.93364 0.00009 0.00000 0.00035 0.00035 2.93399 R7 2.67567 -0.00005 0.00000 0.00022 0.00022 2.67589 R8 2.07310 -0.00001 0.00000 0.00002 0.00002 2.07311 R9 2.84719 0.00011 0.00000 0.00008 0.00008 2.84727 R10 2.68520 -0.00001 0.00000 -0.00030 -0.00030 2.68490 R11 2.05445 0.00001 0.00000 0.00001 0.00001 2.05446 R12 2.83859 0.00009 0.00000 0.00014 0.00014 2.83873 R13 2.20843 0.00010 0.00000 -0.00024 -0.00024 2.20819 R14 2.06006 -0.00004 0.00000 -0.00011 -0.00011 2.05995 R15 2.05724 0.00002 0.00000 0.00006 0.00006 2.05730 R16 2.06840 -0.00001 0.00000 -0.00003 -0.00003 2.06837 R17 2.62353 0.00005 0.00000 0.00046 0.00046 2.62399 R18 1.81835 0.00002 0.00000 -0.00004 -0.00004 1.81831 R19 2.69385 0.00001 0.00000 0.00046 0.00046 2.69432 A1 1.89435 -0.00006 0.00000 -0.00015 -0.00015 1.89420 A2 1.90045 -0.00006 0.00000 -0.00051 -0.00051 1.89994 A3 1.91445 0.00011 0.00000 0.00102 0.00102 1.91547 A4 1.88680 -0.00002 0.00000 -0.00005 -0.00005 1.88675 A5 1.91338 0.00005 0.00000 0.00005 0.00005 1.91343 A6 1.95332 -0.00002 0.00000 -0.00038 -0.00038 1.95294 A7 1.92429 -0.00006 0.00000 0.00003 0.00003 1.92432 A8 1.96966 0.00027 0.00000 0.00171 0.00171 1.97136 A9 1.98168 -0.00004 0.00000 -0.00065 -0.00065 1.98103 A10 1.88020 -0.00005 0.00000 -0.00055 -0.00055 1.87965 A11 1.80498 0.00006 0.00000 -0.00012 -0.00012 1.80486 A12 1.89348 -0.00020 0.00000 -0.00060 -0.00060 1.89288 A13 1.88106 0.00001 0.00000 -0.00001 -0.00001 1.88105 A14 1.96893 -0.00001 0.00000 0.00023 0.00023 1.96917 A15 1.94115 0.00001 0.00000 -0.00015 -0.00015 1.94100 A16 1.92910 0.00001 0.00000 0.00020 0.00020 1.92930 A17 1.90198 0.00000 0.00000 0.00005 0.00005 1.90203 A18 1.84123 -0.00001 0.00000 -0.00033 -0.00033 1.84089 A19 1.96094 -0.00005 0.00000 0.00007 0.00007 1.96101 A20 2.05685 0.00015 0.00000 0.00095 0.00095 2.05780 A21 2.01335 -0.00007 0.00000 -0.00015 -0.00015 2.01320 A22 1.94850 0.00006 0.00000 0.00047 0.00047 1.94898 A23 1.94030 0.00000 0.00000 -0.00024 -0.00024 1.94006 A24 1.92884 0.00001 0.00000 0.00016 0.00016 1.92900 A25 1.88872 -0.00004 0.00000 -0.00032 -0.00032 1.88840 A26 1.87516 -0.00002 0.00000 0.00002 0.00002 1.87518 A27 1.87960 -0.00002 0.00000 -0.00012 -0.00012 1.87948 A28 1.90036 -0.00029 0.00000 -0.00020 -0.00020 1.90016 A29 1.74447 -0.00012 0.00000 0.00012 0.00012 1.74459 A30 1.88603 0.00001 0.00000 -0.00027 -0.00027 1.88576 A31 1.76371 -0.00004 0.00000 -0.00074 -0.00074 1.76297 D1 -1.00730 -0.00004 0.00000 -0.00474 -0.00474 -1.01204 D2 1.09603 0.00004 0.00000 -0.00427 -0.00427 1.09176 D3 -3.02320 -0.00005 0.00000 -0.00421 -0.00422 -3.02741 D4 1.07117 -0.00001 0.00000 -0.00428 -0.00428 1.06689 D5 -3.10869 0.00006 0.00000 -0.00380 -0.00380 -3.11249 D6 -0.94473 -0.00003 0.00000 -0.00375 -0.00375 -0.94848 D7 -3.11861 -0.00002 0.00000 -0.00454 -0.00454 -3.12316 D8 -1.01528 0.00006 0.00000 -0.00407 -0.00407 -1.01935 D9 1.14867 -0.00004 0.00000 -0.00402 -0.00402 1.14465 D10 -0.69026 -0.00004 0.00000 -0.00311 -0.00311 -0.69337 D11 1.44430 -0.00003 0.00000 -0.00271 -0.00271 1.44159 D12 -2.77404 -0.00005 0.00000 -0.00308 -0.00308 -2.77712 D13 1.43810 0.00002 0.00000 -0.00236 -0.00236 1.43574 D14 -2.71053 0.00003 0.00000 -0.00196 -0.00196 -2.71250 D15 -0.64568 0.00001 0.00000 -0.00233 -0.00233 -0.64802 D16 -2.90199 -0.00002 0.00000 -0.00304 -0.00304 -2.90504 D17 -0.76744 -0.00001 0.00000 -0.00264 -0.00264 -0.77008 D18 1.29741 -0.00003 0.00000 -0.00301 -0.00301 1.29439 D19 -1.01288 -0.00013 0.00000 -0.00109 -0.00109 -1.01397 D20 -3.09821 -0.00008 0.00000 -0.00071 -0.00071 -3.09893 D21 1.19190 0.00002 0.00000 0.00021 0.00021 1.19211 D22 2.08460 -0.00002 0.00000 0.00221 0.00221 2.08681 D23 -1.79329 0.00000 0.00000 0.00318 0.00318 -1.79011 D24 -2.09124 -0.00001 0.00000 0.00250 0.00250 -2.08874 D25 0.31406 0.00001 0.00000 0.00347 0.00347 0.31753 D26 -0.03781 -0.00001 0.00000 0.00247 0.00247 -0.03533 D27 2.36749 0.00000 0.00000 0.00344 0.00344 2.37093 D28 1.11399 -0.00001 0.00000 -0.00102 -0.00102 1.11297 D29 -0.95727 -0.00002 0.00000 -0.00095 -0.00095 -0.95823 D30 -3.02889 -0.00002 0.00000 -0.00103 -0.00103 -3.02992 D31 0.90061 0.00000 0.00000 0.00098 0.00098 0.90159 D32 3.01160 -0.00001 0.00000 0.00074 0.00074 3.01233 D33 -1.18537 -0.00002 0.00000 0.00054 0.00054 -1.18484 D34 -2.99875 0.00002 0.00000 0.00209 0.00209 -2.99666 D35 -0.88776 0.00001 0.00000 0.00185 0.00185 -0.88591 D36 1.19845 0.00000 0.00000 0.00165 0.00165 1.20010 D37 -0.95991 0.00003 0.00000 0.00055 0.00055 -0.95936 D38 1.95787 0.00006 0.00000 0.01255 0.01255 1.97042 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.024082 0.001800 NO RMS Displacement 0.004267 0.001200 NO Predicted change in Energy=-1.441105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791765 -1.391448 1.466013 2 1 0 0.205079 -1.245708 2.372870 3 1 0 1.116616 -2.429597 1.427292 4 1 0 1.677268 -0.761862 1.515200 5 6 0 -0.058817 -1.077646 0.249058 6 1 0 -0.945896 -1.709066 0.236151 7 6 0 -0.531149 0.400718 0.205437 8 1 0 -0.796940 0.697702 1.227525 9 6 0 0.510181 1.330523 -0.361368 10 1 0 0.164518 1.842380 -1.256055 11 1 0 1.365227 0.415231 -0.886589 12 6 0 1.295898 2.175897 0.600174 13 1 0 1.734482 1.576192 1.397838 14 1 0 2.099787 2.705392 0.091630 15 1 0 0.649744 2.924212 1.069763 16 8 0 0.578186 -1.381091 -0.978648 17 8 0 1.767603 -0.668736 -1.055579 18 1 0 -3.341431 0.515851 0.198463 19 8 0 -1.669898 0.552084 -0.630609 20 8 0 -2.741700 -0.192223 -0.056088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089876 0.000000 3 H 1.088476 1.768222 0.000000 4 H 1.087619 1.771170 1.761647 0.000000 5 C 1.517544 2.146734 2.144213 2.171826 0.000000 6 H 2.152419 2.470833 2.488361 3.068249 1.088929 7 C 2.559494 2.819666 3.495532 2.818541 1.552598 8 H 2.635414 2.468339 3.671730 2.887003 2.157333 9 C 3.290553 3.769100 4.207799 3.043300 2.548658 10 H 4.273258 4.765190 5.133871 4.092718 3.292688 11 H 3.021205 3.837803 3.675445 2.692862 2.355053 12 C 3.705372 4.004962 4.682611 3.100507 3.541762 13 H 3.114523 3.354531 4.053267 2.341697 3.402716 14 H 4.514859 4.940159 5.396177 3.771859 4.358410 15 H 4.336140 4.391361 5.386007 3.852449 4.146141 16 O 2.453995 3.374939 2.679145 2.794764 1.416021 17 O 2.798749 3.811646 3.112726 2.574051 2.281468 18 H 4.725229 4.517619 5.482688 5.343565 3.649294 19 O 3.772655 3.970955 4.570562 4.187418 2.454672 20 O 4.029926 3.961462 4.700304 4.724480 2.841645 6 7 8 9 10 6 H 0.000000 7 C 2.150383 0.000000 8 H 2.607209 1.097045 0.000000 9 C 3.422906 1.506709 2.152582 0.000000 10 H 4.009048 2.167556 2.898769 1.087173 0.000000 11 H 3.333837 2.188373 3.037143 1.358205 1.901306 12 C 4.500121 2.577824 2.637916 1.502190 2.199282 13 H 4.396233 2.817204 2.684930 2.157330 3.094962 14 H 5.365120 3.499471 3.702986 2.149959 2.511237 15 H 4.970739 2.917120 2.659912 2.146500 2.610600 16 O 1.976394 2.409882 3.328596 2.781818 3.261724 17 O 3.180241 2.831635 3.695483 2.461722 2.985929 18 H 3.269597 2.812649 2.750723 3.976433 4.020819 19 O 2.527498 1.420787 2.058136 2.330494 2.328332 20 O 2.368782 2.303586 2.494337 3.603703 3.745081 11 12 13 14 15 11 H 0.000000 12 C 2.305476 0.000000 13 H 2.588974 1.090078 0.000000 14 H 2.596408 1.088678 1.764857 0.000000 15 H 3.261015 1.094533 1.761093 1.762739 0.000000 16 O 1.963334 3.957267 3.966136 4.490001 4.768307 17 O 1.168523 3.325051 3.325666 3.579271 4.321570 18 H 4.831159 4.941857 5.322379 5.866205 4.742241 19 O 3.048974 3.598269 4.093067 4.401011 3.728136 20 O 4.233861 4.726612 5.027663 5.644288 4.741476 16 17 18 19 20 16 O 0.000000 17 O 1.388553 0.000000 18 H 4.510807 5.392411 0.000000 19 O 2.985328 3.672522 1.866198 0.000000 20 O 3.645020 4.643259 0.962207 1.425771 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 6 0 0.838898 -1.375104 1.474156 2 1 0 0.297692 -1.200243 2.403860 3 1 0 1.140679 -2.420382 1.440924 4 1 0 1.738207 -0.763432 1.470502 5 6 0 -0.060400 -1.066213 0.291451 6 1 0 -0.959648 -1.679010 0.331448 7 6 0 -0.504419 0.420670 0.240581 8 1 0 -0.716783 0.742125 1.267750 9 6 0 0.528159 1.317715 -0.391294 10 1 0 0.151980 1.819983 -1.279078 11 1 0 1.339506 0.375072 -0.937059 12 6 0 1.374207 2.164155 0.516624 13 1 0 1.836951 1.570319 1.304975 14 1 0 2.164282 2.667114 -0.038384 15 1 0 0.765567 2.934469 1.000542 16 8 0 0.513097 -1.405741 -0.957923 17 8 0 1.711786 -0.720055 -1.103048 18 1 0 -3.309151 0.594597 0.359819 19 8 0 -1.677226 0.580320 -0.545339 20 8 0 -2.736151 -0.130517 0.092009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7889011 1.3669611 1.0631147 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.7256757452 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.7133548379 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000145 -0.000875 0.001038 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.816854801 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000405 0.000002336 -0.000003835 2 1 -0.000002197 -0.000001614 0.000002320 3 1 0.000002343 -0.000000523 -0.000000050 4 1 0.000001233 0.000006785 0.000000583 5 6 0.000009687 -0.000000288 0.000002434 6 1 -0.000002761 0.000000397 0.000006469 7 6 0.000017638 -0.000002209 0.000012148 8 1 -0.000012209 0.000004210 -0.000000554 9 6 -0.000002276 -0.000014073 -0.000011596 10 1 -0.000002541 0.000002789 0.000001272 11 1 0.000006313 -0.000015662 0.000000380 12 6 0.000006385 -0.000017553 -0.000006540 13 1 -0.000002034 0.000005277 0.000001531 14 1 0.000001212 -0.000001243 -0.000002587 15 1 -0.000001782 0.000002350 -0.000003189 16 8 -0.000003848 -0.000003914 0.000000764 17 8 -0.000020108 0.000034883 0.000007119 18 1 0.000003417 -0.000000118 0.000000763 19 8 -0.000015605 -0.000011351 -0.000001692 20 8 0.000016727 0.000009521 -0.000005740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034883 RMS 0.000008616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046768 RMS 0.000011817 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21641 0.00045 0.00156 0.00393 0.00582 Eigenvalues --- 0.00977 0.01213 0.02403 0.03235 0.03996 Eigenvalues --- 0.04308 0.04472 0.04661 0.05587 0.05629 Eigenvalues --- 0.05760 0.06286 0.06780 0.07572 0.09707 Eigenvalues --- 0.11530 0.11881 0.12199 0.13241 0.14008 Eigenvalues --- 0.14342 0.15004 0.16368 0.17260 0.18321 Eigenvalues --- 0.19366 0.20772 0.23203 0.24028 0.25786 Eigenvalues --- 0.26975 0.27908 0.29671 0.30665 0.31209 Eigenvalues --- 0.31797 0.32547 0.32970 0.33058 0.33374 Eigenvalues --- 0.33575 0.33724 0.33836 0.34062 0.40534 Eigenvalues --- 0.48752 0.48976 0.61816 1.10334 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92329 0.15653 0.12294 0.10757 0.10514 D37 D26 D8 D2 A29 1 -0.08916 -0.06162 -0.06134 -0.05793 0.05705 RFO step: Lambda0=6.282911552D-10 Lambda=-2.80992565D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00303846 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000954 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 2.05957 0.00000 0.00000 0.00003 0.00003 2.05960 R2 2.05692 0.00000 0.00000 0.00002 0.00002 2.05694 R3 2.05530 0.00000 0.00000 -0.00004 -0.00004 2.05526 R4 2.86774 -0.00001 0.00000 0.00000 0.00000 2.86774 R5 2.05778 0.00000 0.00000 0.00002 0.00002 2.05780 R6 2.93399 -0.00002 0.00000 0.00000 0.00000 2.93398 R7 2.67589 -0.00002 0.00000 -0.00002 -0.00002 2.67587 R8 2.07311 0.00000 0.00000 0.00006 0.00006 2.07318 R9 2.84727 -0.00001 0.00000 -0.00001 -0.00001 2.84725 R10 2.68490 0.00000 0.00000 0.00007 0.00007 2.68497 R11 2.05446 0.00000 0.00000 0.00001 0.00001 2.05447 R12 2.83873 -0.00001 0.00000 0.00003 0.00003 2.83876 R13 2.20819 -0.00002 0.00000 -0.00023 -0.00023 2.20796 R14 2.05995 0.00000 0.00000 -0.00013 -0.00013 2.05982 R15 2.05730 0.00000 0.00000 0.00007 0.00007 2.05737 R16 2.06837 0.00000 0.00000 0.00003 0.00003 2.06840 R17 2.62399 0.00000 0.00000 0.00013 0.00013 2.62412 R18 1.81831 0.00000 0.00000 0.00000 0.00000 1.81831 R19 2.69432 -0.00002 0.00000 -0.00018 -0.00018 2.69414 A1 1.89420 0.00000 0.00000 0.00003 0.00003 1.89423 A2 1.89994 0.00000 0.00000 0.00003 0.00003 1.89997 A3 1.91547 0.00000 0.00000 -0.00010 -0.00010 1.91537 A4 1.88675 0.00000 0.00000 -0.00004 -0.00004 1.88671 A5 1.91343 0.00000 0.00000 -0.00022 -0.00022 1.91322 A6 1.95294 0.00000 0.00000 0.00030 0.00030 1.95324 A7 1.92432 -0.00001 0.00000 -0.00015 -0.00015 1.92417 A8 1.97136 0.00001 0.00000 0.00043 0.00043 1.97179 A9 1.98103 0.00002 0.00000 0.00004 0.00004 1.98107 A10 1.87965 0.00001 0.00000 -0.00006 -0.00006 1.87959 A11 1.80486 0.00001 0.00000 0.00009 0.00009 1.80495 A12 1.89288 -0.00004 0.00000 -0.00039 -0.00039 1.89249 A13 1.88105 0.00001 0.00000 0.00023 0.00023 1.88128 A14 1.96917 -0.00004 0.00000 -0.00004 -0.00004 1.96913 A15 1.94100 0.00001 0.00000 -0.00022 -0.00022 1.94078 A16 1.92930 0.00002 0.00000 0.00009 0.00009 1.92939 A17 1.90203 -0.00001 0.00000 -0.00001 -0.00001 1.90202 A18 1.84089 0.00001 0.00000 -0.00006 -0.00006 1.84083 A19 1.96101 0.00000 0.00000 0.00002 0.00002 1.96103 A20 2.05780 0.00000 0.00000 0.00029 0.00029 2.05809 A21 2.01320 0.00000 0.00000 -0.00034 -0.00034 2.01285 A22 1.94898 0.00001 0.00000 0.00037 0.00037 1.94935 A23 1.94006 0.00000 0.00000 -0.00005 -0.00005 1.94002 A24 1.92900 0.00000 0.00000 -0.00010 -0.00010 1.92890 A25 1.88840 0.00000 0.00000 -0.00004 -0.00004 1.88836 A26 1.87518 0.00000 0.00000 0.00001 0.00001 1.87519 A27 1.87948 0.00000 0.00000 -0.00021 -0.00021 1.87927 A28 1.90016 -0.00005 0.00000 -0.00020 -0.00020 1.89996 A29 1.74459 0.00000 0.00000 0.00001 0.00001 1.74460 A30 1.88576 -0.00001 0.00000 0.00005 0.00005 1.88581 A31 1.76297 0.00000 0.00000 -0.00003 -0.00003 1.76294 D1 -1.01204 0.00000 0.00000 0.00340 0.00340 -1.00864 D2 1.09176 0.00002 0.00000 0.00351 0.00351 1.09528 D3 -3.02741 -0.00001 0.00000 0.00336 0.00336 -3.02405 D4 1.06689 0.00000 0.00000 0.00324 0.00324 1.07014 D5 -3.11249 0.00002 0.00000 0.00335 0.00335 -3.10913 D6 -0.94848 -0.00001 0.00000 0.00320 0.00320 -0.94528 D7 -3.12316 0.00000 0.00000 0.00324 0.00324 -3.11992 D8 -1.01935 0.00002 0.00000 0.00335 0.00335 -1.01600 D9 1.14465 -0.00001 0.00000 0.00320 0.00320 1.14785 D10 -0.69337 0.00000 0.00000 -0.00151 -0.00151 -0.69487 D11 1.44159 0.00000 0.00000 -0.00125 -0.00125 1.44034 D12 -2.77712 -0.00001 0.00000 -0.00151 -0.00151 -2.77863 D13 1.43574 0.00000 0.00000 -0.00145 -0.00145 1.43428 D14 -2.71250 0.00000 0.00000 -0.00120 -0.00120 -2.71370 D15 -0.64802 0.00000 0.00000 -0.00146 -0.00146 -0.64948 D16 -2.90504 0.00000 0.00000 -0.00157 -0.00157 -2.90660 D17 -0.77008 0.00000 0.00000 -0.00131 -0.00131 -0.77140 D18 1.29439 -0.00001 0.00000 -0.00157 -0.00157 1.29282 D19 -1.01397 -0.00001 0.00000 0.00012 0.00012 -1.01385 D20 -3.09893 -0.00001 0.00000 0.00022 0.00022 -3.09871 D21 1.19211 -0.00002 0.00000 0.00040 0.00040 1.19251 D22 2.08681 0.00000 0.00000 0.00184 0.00184 2.08865 D23 -1.79011 0.00001 0.00000 0.00165 0.00165 -1.78846 D24 -2.08874 0.00000 0.00000 0.00218 0.00218 -2.08656 D25 0.31753 0.00000 0.00000 0.00199 0.00199 0.31952 D26 -0.03533 0.00001 0.00000 0.00218 0.00218 -0.03315 D27 2.37093 0.00001 0.00000 0.00199 0.00199 2.37293 D28 1.11297 0.00002 0.00000 -0.00005 -0.00005 1.11292 D29 -0.95823 0.00000 0.00000 -0.00019 -0.00019 -0.95841 D30 -3.02992 -0.00002 0.00000 -0.00026 -0.00026 -3.03018 D31 0.90159 -0.00001 0.00000 -0.00781 -0.00781 0.89378 D32 3.01233 0.00000 0.00000 -0.00764 -0.00764 3.00470 D33 -1.18484 0.00000 0.00000 -0.00799 -0.00799 -1.19283 D34 -2.99666 0.00000 0.00000 -0.00784 -0.00784 -3.00450 D35 -0.88591 0.00000 0.00000 -0.00767 -0.00767 -0.89359 D36 1.20010 0.00000 0.00000 -0.00803 -0.00803 1.19207 D37 -0.95936 0.00001 0.00000 0.00002 0.00002 -0.95934 D38 1.97042 0.00000 0.00000 -0.00078 -0.00078 1.96964 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012526 0.001800 NO RMS Displacement 0.003038 0.001200 NO Predicted change in Energy=-1.401821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792846 -1.390927 1.465817 2 1 0 0.205902 -1.248458 2.373045 3 1 0 1.120398 -2.428160 1.425020 4 1 0 1.676724 -0.759182 1.516084 5 6 0 -0.058965 -1.077363 0.249661 6 1 0 -0.945942 -1.708970 0.237826 7 6 0 -0.531710 0.400858 0.205685 8 1 0 -0.798207 0.698071 1.227558 9 6 0 0.509547 1.330834 -0.360955 10 1 0 0.163378 1.843851 -1.254787 11 1 0 1.363822 0.415551 -0.887117 12 6 0 1.296497 2.175159 0.600529 13 1 0 1.729223 1.576115 1.401790 14 1 0 2.104885 2.698764 0.092945 15 1 0 0.652718 2.928588 1.065217 16 8 0 0.576841 -1.380795 -0.978654 17 8 0 1.766155 -0.668234 -1.056528 18 1 0 -3.341697 0.514736 0.197566 19 8 0 -1.670075 0.551522 -0.631072 20 8 0 -2.741815 -0.193152 -0.057151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089891 0.000000 3 H 1.088488 1.768262 0.000000 4 H 1.087598 1.771183 1.761613 0.000000 5 C 1.517544 2.146669 2.144066 2.172022 0.000000 6 H 2.152323 2.469408 2.489262 3.068292 1.088942 7 C 2.559858 2.821660 3.495651 2.817803 1.552597 8 H 2.636689 2.471711 3.673330 2.886540 2.157528 9 C 3.290188 3.770903 4.206290 3.041996 2.548621 10 H 4.273372 4.767112 5.132965 4.091909 3.293371 11 H 3.020873 3.839058 3.673135 2.693191 2.354863 12 C 3.703965 4.006540 4.679886 3.097284 3.541085 13 H 3.111951 3.352918 4.050361 2.338681 3.400877 14 H 4.509079 4.938173 5.387855 3.763779 4.354991 15 H 4.340314 4.399747 5.389149 3.853766 4.149610 16 O 2.454017 3.374758 2.677699 2.796402 1.416008 17 O 2.798542 3.812220 3.110051 2.575772 2.281355 18 H 4.725935 4.519626 5.484302 5.342836 3.648811 19 O 3.773067 3.972901 4.570860 4.186799 2.454513 20 O 4.030872 3.963403 4.701998 4.724293 2.841416 6 7 8 9 10 6 H 0.000000 7 C 2.150347 0.000000 8 H 2.606768 1.097078 0.000000 9 C 3.423068 1.506702 2.152668 0.000000 10 H 4.010115 2.167569 2.898188 1.087178 0.000000 11 H 3.333781 2.188030 3.037439 1.358078 1.901654 12 C 4.499615 2.578058 2.638700 1.502207 2.199073 13 H 4.393529 2.814909 2.681273 2.157555 3.095312 14 H 5.362523 3.499245 3.703790 2.149968 2.513306 15 H 4.974659 2.920802 2.665848 2.146458 2.607399 16 O 1.976459 2.409529 3.328635 2.781908 3.262751 17 O 3.180244 2.831311 3.695916 2.461536 2.986432 18 H 3.268965 2.812306 2.750243 3.976184 4.020128 19 O 2.527682 1.420823 2.058187 2.330460 2.328237 20 O 2.368518 2.303583 2.494467 3.603635 3.744844 11 12 13 14 15 11 H 0.000000 12 C 2.305177 0.000000 13 H 2.592204 1.090011 0.000000 14 H 2.592828 1.088713 1.764805 0.000000 15 H 3.260772 1.094551 1.761058 1.762646 0.000000 16 O 1.963308 3.956834 3.967092 4.486206 4.770110 17 O 1.168402 3.324350 3.328933 3.573892 4.321883 18 H 4.829936 4.942896 5.318920 5.869087 4.747089 19 O 3.047717 3.599109 4.091155 4.402860 3.731381 20 O 4.232684 4.727515 5.024838 5.645902 4.746348 16 17 18 19 20 16 O 0.000000 17 O 1.388624 0.000000 18 H 4.509043 5.390948 0.000000 19 O 2.983839 3.671035 1.866096 0.000000 20 O 3.643232 4.641794 0.962208 1.425675 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 6 0 0.839536 -1.375385 1.473690 2 1 0 0.298822 -1.202995 2.404160 3 1 0 1.142652 -2.420214 1.438200 4 1 0 1.738053 -0.762585 1.470489 5 6 0 -0.061336 -1.065773 0.292373 6 1 0 -0.961149 -1.677647 0.334099 7 6 0 -0.504024 0.421497 0.241239 8 1 0 -0.716057 0.743596 1.268310 9 6 0 0.529173 1.317381 -0.391255 10 1 0 0.152596 1.821163 -1.278019 11 1 0 1.338220 0.373690 -0.938306 12 6 0 1.378026 2.161850 0.515908 13 1 0 1.834886 1.568428 1.307901 14 1 0 2.172767 2.657807 -0.038808 15 1 0 0.772875 2.937935 0.994997 16 8 0 0.509733 -1.406143 -0.957869 17 8 0 1.709014 -0.721736 -1.104795 18 1 0 -3.308253 0.597546 0.361103 19 8 0 -1.676801 0.581728 -0.544673 20 8 0 -2.736153 -0.128118 0.092855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7892059 1.3670152 1.0633830 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.7480252147 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.7357028841 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 -0.000354 0.000576 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.816854368 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019779 0.000009097 0.000003446 2 1 0.000008226 0.000010260 -0.000001019 3 1 -0.000008820 0.000003460 0.000009938 4 1 0.000011247 0.000002659 -0.000007063 5 6 -0.000004323 0.000003831 -0.000036331 6 1 0.000006875 0.000000627 -0.000006892 7 6 -0.000020407 0.000023008 0.000030694 8 1 0.000003553 -0.000007525 0.000000493 9 6 -0.000005875 -0.000003861 0.000024586 10 1 0.000017793 -0.000020360 -0.000014444 11 1 0.000018743 -0.000013293 -0.000019134 12 6 -0.000024619 0.000030629 -0.000001694 13 1 0.000013493 -0.000023472 -0.000006617 14 1 -0.000016256 0.000010472 -0.000005386 15 1 -0.000000480 -0.000013142 0.000004196 16 8 0.000040302 0.000003827 0.000017078 17 8 -0.000019564 -0.000020295 -0.000010366 18 1 -0.000006881 -0.000008364 0.000003829 19 8 0.000027852 0.000008210 0.000002436 20 8 -0.000021079 0.000004231 0.000012250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040302 RMS 0.000015421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125628 RMS 0.000024242 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21640 0.00147 0.00235 0.00471 0.00519 Eigenvalues --- 0.00979 0.01210 0.02410 0.03242 0.03996 Eigenvalues --- 0.04308 0.04472 0.04656 0.05587 0.05628 Eigenvalues --- 0.05760 0.06285 0.06783 0.07573 0.09707 Eigenvalues --- 0.11540 0.11881 0.12202 0.13245 0.14007 Eigenvalues --- 0.14347 0.15010 0.16384 0.17262 0.18339 Eigenvalues --- 0.19368 0.20777 0.23211 0.24045 0.25794 Eigenvalues --- 0.26985 0.27912 0.29677 0.30671 0.31212 Eigenvalues --- 0.31797 0.32547 0.32972 0.33057 0.33375 Eigenvalues --- 0.33575 0.33727 0.33831 0.34071 0.40544 Eigenvalues --- 0.48798 0.48977 0.61853 1.10454 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.92341 -0.15635 -0.12247 -0.10747 -0.10503 D37 D8 D26 D6 A29 1 0.08895 0.05962 0.05960 -0.05817 -0.05725 RFO step: Lambda0=2.039041590D-08 Lambda=-9.55959310D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253628 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000713 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 2.05960 0.00000 0.00000 -0.00002 -0.00002 2.05958 R2 2.05694 -0.00001 0.00000 -0.00002 -0.00002 2.05693 R3 2.05526 0.00001 0.00000 0.00004 0.00004 2.05530 R4 2.86774 -0.00001 0.00000 -0.00002 -0.00002 2.86773 R5 2.05780 -0.00001 0.00000 -0.00002 -0.00002 2.05779 R6 2.93398 0.00001 0.00000 -0.00003 -0.00003 2.93396 R7 2.67587 0.00004 0.00000 0.00001 0.00001 2.67588 R8 2.07318 0.00000 0.00000 -0.00004 -0.00004 2.07313 R9 2.84725 -0.00003 0.00000 -0.00002 -0.00002 2.84723 R10 2.68497 -0.00001 0.00000 -0.00003 -0.00003 2.68494 R11 2.05447 0.00000 0.00000 -0.00001 -0.00001 2.05446 R12 2.83876 -0.00001 0.00000 -0.00004 -0.00004 2.83872 R13 2.20796 -0.00002 0.00000 0.00018 0.00018 2.20814 R14 2.05982 0.00002 0.00000 0.00010 0.00010 2.05993 R15 2.05737 -0.00001 0.00000 -0.00006 -0.00006 2.05731 R16 2.06840 -0.00001 0.00000 -0.00002 -0.00002 2.06838 R17 2.62412 -0.00001 0.00000 -0.00013 -0.00013 2.62399 R18 1.81831 0.00000 0.00000 0.00000 0.00000 1.81831 R19 2.69414 0.00003 0.00000 0.00010 0.00010 2.69423 A1 1.89423 0.00000 0.00000 -0.00004 -0.00004 1.89419 A2 1.89997 0.00000 0.00000 -0.00001 -0.00001 1.89996 A3 1.91537 0.00000 0.00000 0.00009 0.00009 1.91546 A4 1.88671 0.00000 0.00000 0.00004 0.00004 1.88675 A5 1.91322 0.00000 0.00000 0.00017 0.00017 1.91339 A6 1.95324 -0.00001 0.00000 -0.00025 -0.00025 1.95299 A7 1.92417 0.00003 0.00000 0.00011 0.00011 1.92428 A8 1.97179 -0.00006 0.00000 -0.00033 -0.00033 1.97146 A9 1.98107 -0.00002 0.00000 -0.00003 -0.00003 1.98104 A10 1.87959 -0.00001 0.00000 0.00004 0.00004 1.87963 A11 1.80495 -0.00003 0.00000 -0.00006 -0.00006 1.80489 A12 1.89249 0.00009 0.00000 0.00030 0.00030 1.89278 A13 1.88128 -0.00001 0.00000 -0.00011 -0.00011 1.88116 A14 1.96913 0.00003 0.00000 -0.00001 -0.00001 1.96912 A15 1.94078 0.00000 0.00000 0.00014 0.00014 1.94092 A16 1.92939 -0.00001 0.00000 0.00002 0.00002 1.92941 A17 1.90202 0.00000 0.00000 -0.00005 -0.00005 1.90197 A18 1.84083 -0.00001 0.00000 0.00001 0.00001 1.84084 A19 1.96103 0.00001 0.00000 -0.00001 -0.00001 1.96103 A20 2.05809 -0.00004 0.00000 -0.00027 -0.00027 2.05782 A21 2.01285 0.00002 0.00000 0.00027 0.00027 2.01312 A22 1.94935 -0.00002 0.00000 -0.00028 -0.00028 1.94907 A23 1.94002 0.00000 0.00000 0.00003 0.00003 1.94005 A24 1.92890 0.00000 0.00000 0.00007 0.00007 1.92897 A25 1.88836 0.00001 0.00000 0.00004 0.00004 1.88840 A26 1.87519 0.00001 0.00000 -0.00002 -0.00002 1.87517 A27 1.87927 0.00000 0.00000 0.00017 0.00017 1.87944 A28 1.89996 0.00013 0.00000 0.00017 0.00017 1.90013 A29 1.74460 0.00003 0.00000 0.00007 0.00007 1.74467 A30 1.88581 0.00001 0.00000 -0.00005 -0.00005 1.88576 A31 1.76294 0.00002 0.00000 0.00004 0.00004 1.76298 D1 -1.00864 0.00000 0.00000 -0.00289 -0.00289 -1.01153 D2 1.09528 -0.00004 0.00000 -0.00299 -0.00299 1.09229 D3 -3.02405 0.00002 0.00000 -0.00287 -0.00287 -3.02693 D4 1.07014 0.00000 0.00000 -0.00278 -0.00278 1.06736 D5 -3.10913 -0.00004 0.00000 -0.00287 -0.00287 -3.11201 D6 -0.94528 0.00002 0.00000 -0.00276 -0.00276 -0.94804 D7 -3.11992 0.00000 0.00000 -0.00277 -0.00277 -3.12269 D8 -1.01600 -0.00004 0.00000 -0.00287 -0.00287 -1.01887 D9 1.14785 0.00002 0.00000 -0.00276 -0.00276 1.14509 D10 -0.69487 0.00000 0.00000 0.00086 0.00086 -0.69401 D11 1.44034 0.00000 0.00000 0.00080 0.00080 1.44114 D12 -2.77863 0.00001 0.00000 0.00090 0.00090 -2.77772 D13 1.43428 -0.00001 0.00000 0.00081 0.00081 1.43509 D14 -2.71370 -0.00001 0.00000 0.00075 0.00075 -2.71294 D15 -0.64948 0.00000 0.00000 0.00086 0.00086 -0.64862 D16 -2.90660 0.00000 0.00000 0.00091 0.00091 -2.90570 D17 -0.77140 0.00000 0.00000 0.00085 0.00085 -0.77055 D18 1.29282 0.00001 0.00000 0.00095 0.00095 1.29378 D19 -1.01385 0.00003 0.00000 -0.00020 -0.00020 -1.01405 D20 -3.09871 0.00002 0.00000 -0.00028 -0.00028 -3.09899 D21 1.19251 0.00000 0.00000 -0.00042 -0.00042 1.19209 D22 2.08865 0.00000 0.00000 -0.00100 -0.00100 2.08765 D23 -1.78846 0.00000 0.00000 -0.00089 -0.00089 -1.78935 D24 -2.08656 0.00000 0.00000 -0.00114 -0.00114 -2.08770 D25 0.31952 -0.00001 0.00000 -0.00103 -0.00103 0.31849 D26 -0.03315 -0.00001 0.00000 -0.00118 -0.00118 -0.03433 D27 2.37293 -0.00002 0.00000 -0.00107 -0.00107 2.37186 D28 1.11292 -0.00001 0.00000 0.00023 0.00023 1.11315 D29 -0.95841 0.00000 0.00000 0.00031 0.00031 -0.95810 D30 -3.03018 0.00002 0.00000 0.00030 0.00030 -3.02988 D31 0.89378 0.00002 0.00000 0.00664 0.00664 0.90042 D32 3.00470 0.00002 0.00000 0.00652 0.00652 3.01122 D33 -1.19283 0.00002 0.00000 0.00680 0.00680 -1.18603 D34 -3.00450 0.00001 0.00000 0.00663 0.00663 -2.99787 D35 -0.89359 0.00001 0.00000 0.00651 0.00651 -0.88707 D36 1.19207 0.00001 0.00000 0.00679 0.00679 1.19886 D37 -0.95934 -0.00003 0.00000 0.00006 0.00006 -0.95928 D38 1.96964 0.00000 0.00000 0.00046 0.00046 1.97010 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010037 0.001800 NO RMS Displacement 0.002536 0.001200 NO Predicted change in Energy=-4.677844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792115 -1.391075 1.466057 2 1 0 0.205508 -1.245747 2.373038 3 1 0 1.117415 -2.429079 1.427117 4 1 0 1.677353 -0.761113 1.515193 5 6 0 -0.058839 -1.077532 0.249308 6 1 0 -0.945859 -1.709050 0.236782 7 6 0 -0.531363 0.400749 0.205459 8 1 0 -0.797587 0.697856 1.227408 9 6 0 0.509964 1.330570 -0.361274 10 1 0 0.164118 1.842924 -1.255606 11 1 0 1.364666 0.415413 -0.886916 12 6 0 1.296147 2.175413 0.600352 13 1 0 1.733927 1.575557 1.398328 14 1 0 2.100677 2.704075 0.091945 15 1 0 0.650517 2.924449 1.069522 16 8 0 0.577832 -1.381068 -0.978542 17 8 0 1.767094 -0.668502 -1.055933 18 1 0 -3.341515 0.515629 0.197844 19 8 0 -1.669890 0.551791 -0.630984 20 8 0 -2.741758 -0.192454 -0.056621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089881 0.000000 3 H 1.088480 1.768224 0.000000 4 H 1.087618 1.771185 1.761647 0.000000 5 C 1.517535 2.146720 2.144175 2.171854 0.000000 6 H 2.152389 2.470604 2.488460 3.068250 1.088934 7 C 2.559557 2.819987 3.495546 2.818466 1.552583 8 H 2.635856 2.469061 3.672171 2.887341 2.157413 9 C 3.290304 3.769160 4.207410 3.042871 2.548587 10 H 4.273240 4.765360 5.133789 4.092458 3.292952 11 H 3.021208 3.838021 3.675190 2.692975 2.355049 12 C 3.704501 4.004528 4.681542 3.099264 3.541309 13 H 3.113278 3.353488 4.051917 2.340274 3.401931 14 H 4.513400 4.939246 5.394327 3.769929 4.357617 15 H 4.336016 4.391779 5.385734 3.851802 4.146298 16 O 2.453994 3.374911 2.678931 2.794996 1.416016 17 O 2.798774 3.811772 3.112435 2.574358 2.281445 18 H 4.725545 4.518328 5.483108 5.343642 3.649215 19 O 3.772768 3.971449 4.570606 4.187341 2.454606 20 O 4.030322 3.962202 4.700764 4.724670 2.841656 6 7 8 9 10 6 H 0.000000 7 C 2.150359 0.000000 8 H 2.607014 1.097054 0.000000 9 C 3.422920 1.506690 2.152656 0.000000 10 H 4.009463 2.167550 2.898520 1.087173 0.000000 11 H 3.333852 2.188247 3.037348 1.358060 1.901324 12 C 4.499759 2.577821 2.638199 1.502188 2.199231 13 H 4.395348 2.816850 2.684797 2.157384 3.095020 14 H 5.364517 3.499404 3.703259 2.149953 2.511521 15 H 4.971035 2.917620 2.660761 2.146482 2.610077 16 O 1.976416 2.409781 3.328652 2.781835 3.262215 17 O 3.180247 2.831486 3.695696 2.461547 2.986078 18 H 3.269539 2.812510 2.750414 3.976258 4.020409 19 O 2.527577 1.420808 2.058123 2.330451 2.328253 20 O 2.368840 2.303568 2.494230 3.603624 3.744923 11 12 13 14 15 11 H 0.000000 12 C 2.305269 0.000000 13 H 2.589330 1.090066 0.000000 14 H 2.595738 1.088683 1.764850 0.000000 15 H 3.260816 1.094538 1.761079 1.762721 0.000000 16 O 1.963377 3.956949 3.965816 4.489254 4.768368 17 O 1.168497 3.324594 3.325703 3.578153 4.321296 18 H 4.830620 4.942145 5.322097 5.866683 4.743264 19 O 3.048381 3.598570 4.092942 4.401378 3.729010 20 O 4.233393 4.726847 5.027374 5.644567 4.742448 16 17 18 19 20 16 O 0.000000 17 O 1.388555 0.000000 18 H 4.510280 5.391847 0.000000 19 O 2.984794 3.671860 1.866171 0.000000 20 O 3.644506 4.642736 0.962207 1.425727 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 6 0 0.839296 -1.374959 1.474043 2 1 0 0.298506 -1.200284 2.404031 3 1 0 1.141139 -2.420213 1.440517 4 1 0 1.738560 -0.763223 1.470051 5 6 0 -0.060615 -1.066042 0.291824 6 1 0 -0.959992 -1.678614 0.332494 7 6 0 -0.504329 0.420912 0.240814 8 1 0 -0.716709 0.742610 1.267913 9 6 0 0.528375 1.317587 -0.391332 10 1 0 0.151951 1.820462 -1.278669 11 1 0 1.338866 0.374773 -0.937713 12 6 0 1.375452 2.163224 0.516373 13 1 0 1.837431 1.569127 1.304960 14 1 0 2.166167 2.665041 -0.038767 15 1 0 0.767746 2.934472 0.999988 16 8 0 0.512048 -1.405905 -0.957836 17 8 0 1.710763 -0.720441 -1.103802 18 1 0 -3.308869 0.595564 0.360245 19 8 0 -1.677119 0.580611 -0.545161 20 8 0 -2.736176 -0.129770 0.092375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7891309 1.3669445 1.0632645 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.7389673558 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.7266454503 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000210 -0.000409 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.816854845 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001216 0.000000671 0.000001722 2 1 0.000001074 0.000001728 0.000000976 3 1 0.000000712 0.000001179 0.000001853 4 1 0.000000353 0.000001741 0.000000239 5 6 0.000001447 -0.000000398 0.000002504 6 1 0.000000257 -0.000000069 0.000001986 7 6 -0.000003581 0.000000316 -0.000003011 8 1 0.000000991 0.000000563 -0.000000289 9 6 -0.000002088 0.000003375 0.000001128 10 1 -0.000001045 -0.000000460 -0.000000776 11 1 0.000000908 -0.000002024 -0.000000965 12 6 -0.000000287 0.000000337 -0.000001904 13 1 0.000000201 0.000001798 -0.000002033 14 1 -0.000000589 0.000000009 -0.000002543 15 1 0.000000024 0.000000109 -0.000002060 16 8 0.000000758 0.000000454 0.000000804 17 8 -0.000000478 -0.000005590 -0.000000879 18 1 0.000000513 -0.000000963 0.000001078 19 8 -0.000000245 -0.000002420 0.000001523 20 8 -0.000000139 -0.000000355 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005590 RMS 0.000001562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011392 RMS 0.000002514 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21637 0.00131 0.00231 0.00431 0.00552 Eigenvalues --- 0.00981 0.01207 0.02411 0.03233 0.03994 Eigenvalues --- 0.04308 0.04466 0.04646 0.05587 0.05628 Eigenvalues --- 0.05758 0.06285 0.06785 0.07573 0.09708 Eigenvalues --- 0.11545 0.11885 0.12202 0.13247 0.14007 Eigenvalues --- 0.14345 0.15015 0.16404 0.17263 0.18350 Eigenvalues --- 0.19369 0.20783 0.23216 0.24054 0.25797 Eigenvalues --- 0.26992 0.27904 0.29674 0.30673 0.31219 Eigenvalues --- 0.31795 0.32553 0.32974 0.33057 0.33376 Eigenvalues --- 0.33575 0.33730 0.33828 0.34076 0.40542 Eigenvalues --- 0.48812 0.48980 0.61865 1.10710 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92346 0.15628 0.12213 0.10763 0.10497 D37 D8 D26 A29 D2 1 -0.08877 -0.06099 -0.05849 0.05769 -0.05737 RFO step: Lambda0=2.562443036D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R2 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R3 2.05530 0.00000 0.00000 0.00000 0.00000 2.05530 R4 2.86773 0.00000 0.00000 0.00000 0.00000 2.86772 R5 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R6 2.93396 0.00001 0.00000 0.00000 0.00000 2.93396 R7 2.67588 0.00000 0.00000 0.00000 0.00000 2.67588 R8 2.07313 0.00000 0.00000 0.00000 0.00000 2.07313 R9 2.84723 0.00000 0.00000 0.00000 0.00000 2.84723 R10 2.68494 0.00000 0.00000 -0.00001 -0.00001 2.68493 R11 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R12 2.83872 0.00000 0.00000 0.00000 0.00000 2.83873 R13 2.20814 0.00000 0.00000 0.00003 0.00003 2.20817 R14 2.05993 0.00000 0.00000 0.00000 0.00000 2.05992 R15 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R16 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R17 2.62399 0.00000 0.00000 -0.00001 -0.00001 2.62398 R18 1.81831 0.00000 0.00000 0.00000 0.00000 1.81831 R19 2.69423 0.00000 0.00000 -0.00001 -0.00001 2.69423 A1 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A2 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A3 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A4 1.88675 0.00000 0.00000 0.00000 0.00000 1.88675 A5 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A6 1.95299 0.00000 0.00000 0.00000 0.00000 1.95299 A7 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A8 1.97146 0.00000 0.00000 0.00001 0.00001 1.97147 A9 1.98104 0.00000 0.00000 0.00001 0.00001 1.98105 A10 1.87963 0.00000 0.00000 -0.00001 -0.00001 1.87962 A11 1.80489 0.00000 0.00000 0.00000 0.00000 1.80489 A12 1.89278 0.00001 0.00000 -0.00001 -0.00001 1.89277 A13 1.88116 0.00000 0.00000 -0.00001 -0.00001 1.88116 A14 1.96912 0.00001 0.00000 0.00000 0.00000 1.96912 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.92941 0.00000 0.00000 -0.00001 -0.00001 1.92940 A17 1.90197 0.00000 0.00000 0.00001 0.00001 1.90198 A18 1.84084 0.00000 0.00000 0.00001 0.00001 1.84085 A19 1.96103 0.00000 0.00000 0.00000 0.00000 1.96102 A20 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 A21 2.01312 0.00000 0.00000 -0.00002 -0.00002 2.01311 A22 1.94907 0.00000 0.00000 0.00001 0.00001 1.94908 A23 1.94005 0.00000 0.00000 0.00000 0.00000 1.94004 A24 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A25 1.88840 0.00000 0.00000 0.00000 0.00000 1.88840 A26 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A27 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A28 1.90013 0.00001 0.00000 0.00001 0.00001 1.90014 A29 1.74467 0.00000 0.00000 0.00001 0.00001 1.74467 A30 1.88576 0.00000 0.00000 0.00001 0.00001 1.88577 A31 1.76298 0.00000 0.00000 0.00000 0.00000 1.76298 D1 -1.01153 0.00000 0.00000 -0.00003 -0.00003 -1.01156 D2 1.09229 0.00000 0.00000 -0.00003 -0.00003 1.09226 D3 -3.02693 0.00000 0.00000 -0.00003 -0.00003 -3.02696 D4 1.06736 0.00000 0.00000 -0.00003 -0.00003 1.06733 D5 -3.11201 0.00000 0.00000 -0.00003 -0.00003 -3.11204 D6 -0.94804 0.00000 0.00000 -0.00003 -0.00003 -0.94807 D7 -3.12269 0.00000 0.00000 -0.00003 -0.00003 -3.12272 D8 -1.01887 0.00000 0.00000 -0.00003 -0.00003 -1.01890 D9 1.14509 0.00000 0.00000 -0.00003 -0.00003 1.14506 D10 -0.69401 0.00000 0.00000 -0.00006 -0.00006 -0.69408 D11 1.44114 0.00000 0.00000 -0.00008 -0.00008 1.44105 D12 -2.77772 0.00000 0.00000 -0.00007 -0.00007 -2.77780 D13 1.43509 0.00000 0.00000 -0.00006 -0.00006 1.43503 D14 -2.71294 0.00000 0.00000 -0.00008 -0.00008 -2.71303 D15 -0.64862 0.00000 0.00000 -0.00007 -0.00007 -0.64869 D16 -2.90570 0.00000 0.00000 -0.00007 -0.00007 -2.90577 D17 -0.77055 0.00000 0.00000 -0.00009 -0.00009 -0.77064 D18 1.29378 0.00000 0.00000 -0.00008 -0.00008 1.29370 D19 -1.01405 0.00000 0.00000 0.00001 0.00001 -1.01404 D20 -3.09899 0.00000 0.00000 0.00001 0.00001 -3.09898 D21 1.19209 0.00000 0.00000 0.00002 0.00002 1.19211 D22 2.08765 0.00000 0.00000 0.00013 0.00013 2.08778 D23 -1.78935 0.00000 0.00000 0.00010 0.00010 -1.78925 D24 -2.08770 0.00000 0.00000 0.00011 0.00011 -2.08759 D25 0.31849 0.00000 0.00000 0.00008 0.00008 0.31856 D26 -0.03433 0.00000 0.00000 0.00012 0.00012 -0.03421 D27 2.37186 0.00000 0.00000 0.00009 0.00009 2.37195 D28 1.11315 0.00000 0.00000 -0.00001 -0.00001 1.11315 D29 -0.95810 0.00000 0.00000 0.00000 0.00000 -0.95810 D30 -3.02988 0.00000 0.00000 0.00000 0.00000 -3.02988 D31 0.90042 0.00000 0.00000 0.00007 0.00007 0.90049 D32 3.01122 0.00000 0.00000 0.00007 0.00007 3.01129 D33 -1.18603 0.00000 0.00000 0.00007 0.00007 -1.18596 D34 -2.99787 0.00000 0.00000 0.00004 0.00004 -2.99783 D35 -0.88707 0.00000 0.00000 0.00004 0.00004 -0.88703 D36 1.19886 0.00000 0.00000 0.00005 0.00005 1.19891 D37 -0.95928 0.00000 0.00000 0.00003 0.00003 -0.95925 D38 1.97010 0.00000 0.00000 -0.00008 -0.00008 1.97002 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-5.587571D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5526 -DE/DX = 0.0 ! ! R7 R(5,16) 1.416 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5067 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4208 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5022 -DE/DX = 0.0 ! ! R13 R(11,17) 1.1685 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0945 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3886 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.529 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8595 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7476 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1028 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6292 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.898 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.2532 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.9565 -DE/DX = 0.0 ! ! A9 A(1,5,16) 113.5053 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.695 -DE/DX = 0.0 ! ! A11 A(6,5,16) 103.4126 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.4485 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.7828 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.8222 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.2063 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5473 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.9751 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.4726 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.3585 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.9046 -DE/DX = 0.0 ! ! A21 A(10,9,12) 115.3434 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.6733 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.1566 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.5219 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.1975 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.4393 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.6841 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.8696 -DE/DX = 0.0 ! ! A29 A(11,17,16) 99.962 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.046 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.0114 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -57.9562 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 62.5837 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -173.4301 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.1552 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -178.3048 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -54.3187 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.9171 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -58.3771 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 65.6091 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -39.764 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 82.571 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -159.1519 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 82.2248 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -155.4402 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -37.1631 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -166.4843 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -44.1493 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 74.1279 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -58.1006 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -177.5591 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 68.302 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 119.6135 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -102.5221 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -119.6164 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 18.248 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -1.9669 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 135.8975 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 63.779 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -54.8951 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -173.5991 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 51.5902 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 172.53 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -67.9546 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -171.7653 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -50.8256 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 68.6898 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) -54.9627 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) 112.8785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792115 -1.391075 1.466057 2 1 0 0.205508 -1.245747 2.373038 3 1 0 1.117415 -2.429079 1.427117 4 1 0 1.677353 -0.761113 1.515193 5 6 0 -0.058839 -1.077532 0.249308 6 1 0 -0.945859 -1.709050 0.236782 7 6 0 -0.531363 0.400749 0.205459 8 1 0 -0.797587 0.697856 1.227408 9 6 0 0.509964 1.330570 -0.361274 10 1 0 0.164118 1.842924 -1.255606 11 1 0 1.364666 0.415413 -0.886916 12 6 0 1.296147 2.175413 0.600352 13 1 0 1.733927 1.575557 1.398328 14 1 0 2.100677 2.704075 0.091945 15 1 0 0.650517 2.924449 1.069522 16 8 0 0.577832 -1.381068 -0.978542 17 8 0 1.767094 -0.668502 -1.055933 18 1 0 -3.341515 0.515629 0.197844 19 8 0 -1.669890 0.551791 -0.630984 20 8 0 -2.741758 -0.192454 -0.056621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089881 0.000000 3 H 1.088480 1.768224 0.000000 4 H 1.087618 1.771185 1.761647 0.000000 5 C 1.517535 2.146720 2.144175 2.171854 0.000000 6 H 2.152389 2.470604 2.488460 3.068250 1.088934 7 C 2.559557 2.819987 3.495546 2.818466 1.552583 8 H 2.635856 2.469061 3.672171 2.887341 2.157413 9 C 3.290304 3.769160 4.207410 3.042871 2.548587 10 H 4.273240 4.765360 5.133789 4.092458 3.292952 11 H 3.021208 3.838021 3.675190 2.692975 2.355049 12 C 3.704501 4.004528 4.681542 3.099264 3.541309 13 H 3.113278 3.353488 4.051917 2.340274 3.401931 14 H 4.513400 4.939246 5.394327 3.769929 4.357617 15 H 4.336016 4.391779 5.385734 3.851802 4.146298 16 O 2.453994 3.374911 2.678931 2.794996 1.416016 17 O 2.798774 3.811772 3.112435 2.574358 2.281445 18 H 4.725545 4.518328 5.483108 5.343642 3.649215 19 O 3.772768 3.971449 4.570606 4.187341 2.454606 20 O 4.030322 3.962202 4.700764 4.724670 2.841656 6 7 8 9 10 6 H 0.000000 7 C 2.150359 0.000000 8 H 2.607014 1.097054 0.000000 9 C 3.422920 1.506690 2.152656 0.000000 10 H 4.009463 2.167550 2.898520 1.087173 0.000000 11 H 3.333852 2.188247 3.037348 1.358060 1.901324 12 C 4.499759 2.577821 2.638199 1.502188 2.199231 13 H 4.395348 2.816850 2.684797 2.157384 3.095020 14 H 5.364517 3.499404 3.703259 2.149953 2.511521 15 H 4.971035 2.917620 2.660761 2.146482 2.610077 16 O 1.976416 2.409781 3.328652 2.781835 3.262215 17 O 3.180247 2.831486 3.695696 2.461547 2.986078 18 H 3.269539 2.812510 2.750414 3.976258 4.020409 19 O 2.527577 1.420808 2.058123 2.330451 2.328253 20 O 2.368840 2.303568 2.494230 3.603624 3.744923 11 12 13 14 15 11 H 0.000000 12 C 2.305269 0.000000 13 H 2.589330 1.090066 0.000000 14 H 2.595738 1.088683 1.764850 0.000000 15 H 3.260816 1.094538 1.761079 1.762721 0.000000 16 O 1.963377 3.956949 3.965816 4.489254 4.768368 17 O 1.168497 3.324594 3.325703 3.578153 4.321296 18 H 4.830620 4.942145 5.322097 5.866683 4.743264 19 O 3.048381 3.598570 4.092942 4.401378 3.729010 20 O 4.233393 4.726847 5.027374 5.644567 4.742448 16 17 18 19 20 16 O 0.000000 17 O 1.388555 0.000000 18 H 4.510280 5.391847 0.000000 19 O 2.984794 3.671860 1.866171 0.000000 20 O 3.644506 4.642736 0.962207 1.425727 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 6 0 0.839296 -1.374959 1.474043 2 1 0 0.298506 -1.200284 2.404031 3 1 0 1.141139 -2.420213 1.440517 4 1 0 1.738560 -0.763223 1.470051 5 6 0 -0.060615 -1.066042 0.291824 6 1 0 -0.959992 -1.678614 0.332494 7 6 0 -0.504329 0.420912 0.240814 8 1 0 -0.716709 0.742610 1.267913 9 6 0 0.528375 1.317587 -0.391332 10 1 0 0.151951 1.820462 -1.278669 11 1 0 1.338866 0.374773 -0.937713 12 6 0 1.375452 2.163224 0.516373 13 1 0 1.837431 1.569127 1.304960 14 1 0 2.166167 2.665041 -0.038767 15 1 0 0.767746 2.934472 0.999988 16 8 0 0.512048 -1.405905 -0.957836 17 8 0 1.710763 -0.720441 -1.103802 18 1 0 -3.308869 0.595564 0.360245 19 8 0 -1.677119 0.580611 -0.545161 20 8 0 -2.736176 -0.129770 0.092375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7891309 1.3669445 1.0632645 ********************************************************************** 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 -- -19.32553 -19.32159 -19.31874 -19.30617 -10.35973 Alpha occ. eigenvalues -- -10.34986 -10.31884 -10.29771 -10.28442 -1.25229 Alpha occ. eigenvalues -- -1.24439 -1.03699 -0.99258 -0.91039 -0.85552 Alpha occ. eigenvalues -- -0.79328 -0.72416 -0.70479 -0.63550 -0.61556 Alpha occ. eigenvalues -- -0.59974 -0.57851 -0.56782 -0.55043 -0.52571 Alpha occ. eigenvalues -- -0.51382 -0.49444 -0.48904 -0.48174 -0.47330 Alpha occ. eigenvalues -- -0.45734 -0.43472 -0.42652 -0.40386 -0.36548 Alpha occ. eigenvalues -- -0.35082 -0.30307 Alpha virt. eigenvalues -- 0.02337 0.03343 0.03622 0.04214 0.05212 Alpha virt. eigenvalues -- 0.05464 0.05687 0.06338 0.06715 0.08288 Alpha virt. eigenvalues -- 0.08354 0.09532 0.10204 0.10289 0.10741 Alpha virt. eigenvalues -- 0.11647 0.11818 0.11935 0.12723 0.12935 Alpha virt. eigenvalues -- 0.13479 0.14149 0.14457 0.14898 0.15037 Alpha virt. eigenvalues -- 0.15543 0.16033 0.16602 0.16828 0.17287 Alpha virt. eigenvalues -- 0.18277 0.18917 0.19420 0.19913 0.20369 Alpha virt. eigenvalues -- 0.20859 0.21166 0.21976 0.22687 0.22958 Alpha virt. eigenvalues -- 0.23687 0.23959 0.24784 0.25327 0.26309 Alpha virt. eigenvalues -- 0.26576 0.27124 0.27821 0.27894 0.28002 Alpha virt. eigenvalues -- 0.29043 0.29599 0.29941 0.30078 0.30968 Alpha virt. eigenvalues -- 0.31596 0.31711 0.32112 0.32996 0.33394 Alpha virt. eigenvalues -- 0.33883 0.33966 0.34377 0.35512 0.35666 Alpha virt. eigenvalues -- 0.36053 0.36879 0.37032 0.37716 0.37857 Alpha virt. eigenvalues -- 0.38158 0.38302 0.39664 0.40267 0.40364 Alpha virt. eigenvalues -- 0.41211 0.41291 0.41637 0.41893 0.42857 Alpha virt. eigenvalues -- 0.43438 0.43715 0.44241 0.44689 0.44867 Alpha virt. eigenvalues -- 0.45383 0.46583 0.46736 0.47670 0.48065 Alpha virt. eigenvalues -- 0.48211 0.48920 0.49658 0.50249 0.50575 Alpha virt. eigenvalues -- 0.50752 0.51693 0.52338 0.52758 0.53498 Alpha virt. eigenvalues -- 0.53866 0.54787 0.55176 0.55956 0.56132 Alpha virt. eigenvalues -- 0.56708 0.57218 0.57483 0.58228 0.58988 Alpha virt. eigenvalues -- 0.59348 0.60589 0.61079 0.61491 0.61800 Alpha virt. eigenvalues -- 0.62712 0.62947 0.64389 0.65035 0.65296 Alpha virt. eigenvalues -- 0.66158 0.66883 0.67875 0.68455 0.69675 Alpha virt. eigenvalues -- 0.69797 0.70535 0.72044 0.72711 0.73207 Alpha virt. eigenvalues -- 0.74621 0.76088 0.76587 0.76681 0.77238 Alpha virt. eigenvalues -- 0.77749 0.78881 0.79441 0.79962 0.80419 Alpha virt. eigenvalues -- 0.80926 0.81386 0.81861 0.83173 0.84029 Alpha virt. eigenvalues -- 0.84724 0.85011 0.85576 0.86606 0.86993 Alpha virt. eigenvalues -- 0.87873 0.88736 0.89285 0.89398 0.89833 Alpha virt. eigenvalues -- 0.90469 0.91238 0.91712 0.92380 0.93215 Alpha virt. eigenvalues -- 0.93690 0.94138 0.94437 0.95513 0.95855 Alpha virt. eigenvalues -- 0.96671 0.96707 0.97258 0.97790 0.98504 Alpha virt. eigenvalues -- 0.98729 0.99949 1.00909 1.02007 1.03175 Alpha virt. eigenvalues -- 1.03386 1.04148 1.04517 1.05555 1.06063 Alpha virt. eigenvalues -- 1.06373 1.06756 1.07383 1.07724 1.09410 Alpha virt. eigenvalues -- 1.10642 1.10677 1.11617 1.12149 1.12511 Alpha virt. eigenvalues -- 1.13219 1.13709 1.14655 1.15019 1.15514 Alpha virt. eigenvalues -- 1.16612 1.17347 1.18102 1.18684 1.19254 Alpha virt. eigenvalues -- 1.20456 1.20899 1.21239 1.22044 1.22350 Alpha virt. eigenvalues -- 1.24602 1.25205 1.25927 1.26248 1.27082 Alpha virt. eigenvalues -- 1.27332 1.28353 1.30097 1.30360 1.30662 Alpha virt. eigenvalues -- 1.31872 1.32129 1.34612 1.34663 1.35762 Alpha virt. eigenvalues -- 1.36090 1.37341 1.38731 1.39271 1.40319 Alpha virt. eigenvalues -- 1.40968 1.41421 1.42673 1.43542 1.44299 Alpha virt. eigenvalues -- 1.45155 1.45522 1.46297 1.47450 1.47840 Alpha virt. eigenvalues -- 1.48542 1.49247 1.50964 1.51198 1.51988 Alpha virt. eigenvalues -- 1.52715 1.52978 1.54010 1.54932 1.56004 Alpha virt. eigenvalues -- 1.56484 1.56982 1.57650 1.57908 1.58140 Alpha virt. eigenvalues -- 1.59248 1.60408 1.60467 1.61347 1.61999 Alpha virt. eigenvalues -- 1.62946 1.63833 1.65265 1.65705 1.65822 Alpha virt. eigenvalues -- 1.66509 1.67040 1.68757 1.69471 1.69709 Alpha virt. eigenvalues -- 1.70832 1.70982 1.71988 1.72683 1.73989 Alpha virt. eigenvalues -- 1.75236 1.75825 1.76142 1.76481 1.77288 Alpha virt. eigenvalues -- 1.78465 1.79134 1.79608 1.80312 1.81340 Alpha virt. eigenvalues -- 1.83077 1.83433 1.84637 1.85885 1.86223 Alpha virt. eigenvalues -- 1.86548 1.87763 1.89051 1.89535 1.90264 Alpha virt. eigenvalues -- 1.91864 1.92907 1.93725 1.94041 1.96417 Alpha virt. eigenvalues -- 1.96536 1.98173 1.99101 2.00266 2.00512 Alpha virt. eigenvalues -- 2.03220 2.03540 2.04564 2.07114 2.07452 Alpha virt. eigenvalues -- 2.07635 2.08905 2.10596 2.12031 2.12760 Alpha virt. eigenvalues -- 2.14532 2.15187 2.16565 2.16918 2.17768 Alpha virt. eigenvalues -- 2.19447 2.20215 2.20410 2.20713 2.23038 Alpha virt. eigenvalues -- 2.23459 2.25858 2.26365 2.26731 2.28578 Alpha virt. eigenvalues -- 2.29724 2.30631 2.31394 2.32328 2.34410 Alpha virt. eigenvalues -- 2.34992 2.35612 2.36884 2.37911 2.38685 Alpha virt. eigenvalues -- 2.40086 2.42111 2.44261 2.44733 2.45909 Alpha virt. eigenvalues -- 2.46939 2.49164 2.50762 2.52455 2.53110 Alpha virt. eigenvalues -- 2.56733 2.57858 2.60165 2.61106 2.62796 Alpha virt. eigenvalues -- 2.62846 2.65717 2.67240 2.69719 2.70311 Alpha virt. eigenvalues -- 2.70701 2.72948 2.74468 2.77931 2.79164 Alpha virt. eigenvalues -- 2.79737 2.81331 2.82711 2.83758 2.87357 Alpha virt. eigenvalues -- 2.87683 2.89782 2.91061 2.91778 2.95281 Alpha virt. eigenvalues -- 2.97405 2.97507 3.00001 3.02089 3.03963 Alpha virt. eigenvalues -- 3.05022 3.07648 3.08996 3.10457 3.14466 Alpha virt. eigenvalues -- 3.14789 3.16146 3.18506 3.20546 3.21891 Alpha virt. eigenvalues -- 3.23110 3.23938 3.27604 3.28699 3.28974 Alpha virt. eigenvalues -- 3.30192 3.30989 3.34840 3.36737 3.37893 Alpha virt. eigenvalues -- 3.38574 3.41046 3.43253 3.44196 3.44632 Alpha virt. eigenvalues -- 3.45736 3.47058 3.47473 3.49755 3.50614 Alpha virt. eigenvalues -- 3.51001 3.53511 3.54874 3.55228 3.55955 Alpha virt. eigenvalues -- 3.57427 3.58087 3.58655 3.59615 3.61524 Alpha virt. eigenvalues -- 3.63535 3.64565 3.67185 3.68534 3.70097 Alpha virt. eigenvalues -- 3.71357 3.71451 3.73202 3.73478 3.74425 Alpha virt. eigenvalues -- 3.74673 3.76290 3.78341 3.79457 3.80525 Alpha virt. eigenvalues -- 3.82071 3.83284 3.84970 3.86365 3.86634 Alpha virt. eigenvalues -- 3.90088 3.90809 3.91687 3.94403 3.95227 Alpha virt. eigenvalues -- 3.95921 3.97550 3.98481 3.99850 4.00962 Alpha virt. eigenvalues -- 4.02185 4.03484 4.04735 4.06143 4.06794 Alpha virt. eigenvalues -- 4.08363 4.09391 4.10914 4.11613 4.13749 Alpha virt. eigenvalues -- 4.14718 4.16616 4.16945 4.17485 4.19927 Alpha virt. eigenvalues -- 4.21940 4.22381 4.25215 4.25752 4.26869 Alpha virt. eigenvalues -- 4.29155 4.29555 4.32052 4.33460 4.34331 Alpha virt. eigenvalues -- 4.37792 4.38004 4.38553 4.41552 4.43637 Alpha virt. eigenvalues -- 4.44456 4.46373 4.47083 4.48973 4.50670 Alpha virt. eigenvalues -- 4.52756 4.53372 4.54749 4.56900 4.56964 Alpha virt. eigenvalues -- 4.59245 4.60358 4.61120 4.63842 4.64592 Alpha virt. eigenvalues -- 4.65444 4.66666 4.69314 4.70420 4.72513 Alpha virt. eigenvalues -- 4.73467 4.74855 4.76240 4.76584 4.80647 Alpha virt. eigenvalues -- 4.82800 4.83814 4.88071 4.89673 4.91495 Alpha virt. eigenvalues -- 4.92332 4.93489 4.95644 4.97827 4.98813 Alpha virt. eigenvalues -- 4.99943 5.00965 5.02912 5.03867 5.05565 Alpha virt. eigenvalues -- 5.06686 5.07493 5.08309 5.10959 5.12977 Alpha virt. eigenvalues -- 5.14408 5.15757 5.16661 5.16819 5.18567 Alpha virt. eigenvalues -- 5.20797 5.22647 5.23768 5.25656 5.26637 Alpha virt. eigenvalues -- 5.28768 5.30293 5.32603 5.34307 5.34971 Alpha virt. eigenvalues -- 5.38957 5.40395 5.41875 5.45439 5.47681 Alpha virt. eigenvalues -- 5.51386 5.52952 5.54576 5.54845 5.58561 Alpha virt. eigenvalues -- 5.59436 5.65323 5.65783 5.69381 5.73103 Alpha virt. eigenvalues -- 5.73422 5.78148 5.81371 5.82839 5.88152 Alpha virt. eigenvalues -- 5.89758 5.93092 5.94917 5.96387 6.00639 Alpha virt. eigenvalues -- 6.02037 6.05122 6.09693 6.12557 6.16609 Alpha virt. eigenvalues -- 6.22855 6.26094 6.28559 6.31429 6.36140 Alpha virt. eigenvalues -- 6.41395 6.41861 6.45764 6.46606 6.49199 Alpha virt. eigenvalues -- 6.53460 6.55986 6.56516 6.57831 6.61660 Alpha virt. eigenvalues -- 6.62859 6.65420 6.67190 6.71451 6.73123 Alpha virt. eigenvalues -- 6.74206 6.75675 6.81336 6.82282 6.87246 Alpha virt. eigenvalues -- 6.90287 6.93060 6.95105 6.99420 7.01764 Alpha virt. eigenvalues -- 7.04025 7.05879 7.06679 7.08719 7.09833 Alpha virt. eigenvalues -- 7.12591 7.15946 7.18165 7.23323 7.25131 Alpha virt. eigenvalues -- 7.27594 7.33694 7.37332 7.43805 7.47711 Alpha virt. eigenvalues -- 7.56270 7.61285 7.62674 7.72549 7.82860 Alpha virt. eigenvalues -- 7.84786 7.98952 8.09463 8.22713 8.36871 Alpha virt. eigenvalues -- 8.45615 14.41367 15.00197 15.47070 15.53408 Alpha virt. eigenvalues -- 17.27575 17.68833 18.45051 18.67150 19.20098 Beta occ. eigenvalues -- -19.32547 -19.32152 -19.31664 -19.29571 -10.35985 Beta occ. eigenvalues -- -10.34941 -10.31126 -10.29792 -10.28440 -1.25010 Beta occ. eigenvalues -- -1.23332 -1.03533 -0.97499 -0.89955 -0.85028 Beta occ. eigenvalues -- -0.79086 -0.71664 -0.69099 -0.63281 -0.60743 Beta occ. eigenvalues -- -0.59436 -0.57052 -0.55997 -0.54555 -0.51506 Beta occ. eigenvalues -- -0.50234 -0.49000 -0.48370 -0.47625 -0.46518 Beta occ. eigenvalues -- -0.45185 -0.43102 -0.40666 -0.39727 -0.36183 Beta occ. eigenvalues -- -0.33281 Beta virt. eigenvalues -- -0.04300 0.02508 0.03428 0.03675 0.04363 Beta virt. eigenvalues -- 0.05312 0.05576 0.05761 0.06482 0.06782 Beta virt. eigenvalues -- 0.08405 0.08436 0.09618 0.10287 0.10407 Beta virt. eigenvalues -- 0.10827 0.11716 0.11933 0.12047 0.12821 Beta virt. eigenvalues -- 0.13034 0.13767 0.14255 0.14526 0.14990 Beta virt. eigenvalues -- 0.15144 0.15656 0.16325 0.16713 0.16924 Beta virt. eigenvalues -- 0.17349 0.18384 0.18996 0.19584 0.20077 Beta virt. eigenvalues -- 0.20490 0.20975 0.21278 0.22163 0.22826 Beta virt. eigenvalues -- 0.23136 0.23868 0.24354 0.24893 0.25419 Beta virt. eigenvalues -- 0.26457 0.26860 0.27213 0.27911 0.28097 Beta virt. eigenvalues -- 0.28271 0.29133 0.29696 0.30034 0.30207 Beta virt. eigenvalues -- 0.31075 0.31712 0.31876 0.32271 0.33065 Beta virt. eigenvalues -- 0.33613 0.33958 0.34092 0.34494 0.35577 Beta virt. eigenvalues -- 0.35868 0.36156 0.36929 0.37166 0.37802 Beta virt. eigenvalues -- 0.38011 0.38228 0.38471 0.39930 0.40450 Beta virt. eigenvalues -- 0.40756 0.41353 0.41667 0.41928 0.42104 Beta virt. eigenvalues -- 0.42976 0.43610 0.43895 0.44334 0.44861 Beta virt. eigenvalues -- 0.45021 0.45446 0.46685 0.46881 0.47775 Beta virt. eigenvalues -- 0.48095 0.48344 0.49036 0.49701 0.50345 Beta virt. eigenvalues -- 0.50654 0.50970 0.52021 0.52445 0.52830 Beta virt. eigenvalues -- 0.53592 0.54135 0.54964 0.55267 0.56007 Beta virt. eigenvalues -- 0.56351 0.56772 0.57360 0.57778 0.58422 Beta virt. eigenvalues -- 0.59073 0.59497 0.60740 0.61221 0.61598 Beta virt. eigenvalues -- 0.61982 0.62864 0.63016 0.64462 0.65143 Beta virt. eigenvalues -- 0.65397 0.66213 0.66966 0.68007 0.68655 Beta virt. eigenvalues -- 0.69741 0.69841 0.70648 0.72176 0.72805 Beta virt. eigenvalues -- 0.73375 0.74706 0.76150 0.76657 0.76827 Beta virt. eigenvalues -- 0.77294 0.77805 0.79012 0.79514 0.80001 Beta virt. eigenvalues -- 0.80566 0.81054 0.81471 0.82000 0.83247 Beta virt. eigenvalues -- 0.84094 0.84817 0.85117 0.85632 0.86695 Beta virt. eigenvalues -- 0.87088 0.87935 0.88783 0.89402 0.89522 Beta virt. eigenvalues -- 0.89931 0.90668 0.91323 0.91791 0.92456 Beta virt. eigenvalues -- 0.93262 0.93821 0.94216 0.94631 0.95584 Beta virt. eigenvalues -- 0.95973 0.96787 0.96823 0.97401 0.97916 Beta virt. eigenvalues -- 0.98570 0.98828 0.99996 1.01055 1.02188 Beta virt. eigenvalues -- 1.03259 1.03488 1.04334 1.04591 1.05637 Beta virt. eigenvalues -- 1.06180 1.06536 1.06832 1.07470 1.07878 Beta virt. eigenvalues -- 1.09550 1.10717 1.10724 1.11753 1.12213 Beta virt. eigenvalues -- 1.12606 1.13278 1.13798 1.14700 1.15098 Beta virt. eigenvalues -- 1.15586 1.16670 1.17440 1.18262 1.18748 Beta virt. eigenvalues -- 1.19344 1.20575 1.20974 1.21292 1.22095 Beta virt. eigenvalues -- 1.22402 1.24632 1.25296 1.25982 1.26286 Beta virt. eigenvalues -- 1.27150 1.27467 1.28451 1.30167 1.30421 Beta virt. eigenvalues -- 1.30719 1.31996 1.32213 1.34656 1.34714 Beta virt. eigenvalues -- 1.35828 1.36156 1.37455 1.38849 1.39325 Beta virt. eigenvalues -- 1.40402 1.41048 1.41486 1.42715 1.43625 Beta virt. eigenvalues -- 1.44399 1.45248 1.45625 1.46392 1.47493 Beta virt. eigenvalues -- 1.47918 1.48755 1.49424 1.51055 1.51397 Beta virt. eigenvalues -- 1.52136 1.52833 1.53061 1.54151 1.55046 Beta virt. eigenvalues -- 1.56162 1.56650 1.57147 1.57745 1.58050 Beta virt. eigenvalues -- 1.58219 1.59476 1.60532 1.60598 1.61416 Beta virt. eigenvalues -- 1.62150 1.63060 1.63997 1.65436 1.65826 Beta virt. eigenvalues -- 1.65996 1.66599 1.67144 1.68912 1.69587 Beta virt. eigenvalues -- 1.69910 1.70933 1.71059 1.72056 1.72893 Beta virt. eigenvalues -- 1.74203 1.75602 1.75924 1.76231 1.76608 Beta virt. eigenvalues -- 1.77507 1.78635 1.79237 1.79794 1.80479 Beta virt. eigenvalues -- 1.81510 1.83229 1.83538 1.84976 1.85987 Beta virt. eigenvalues -- 1.86374 1.86803 1.87937 1.89224 1.89731 Beta virt. eigenvalues -- 1.90465 1.92104 1.93070 1.93876 1.94128 Beta virt. eigenvalues -- 1.96559 1.96726 1.98258 1.99293 2.00452 Beta virt. eigenvalues -- 2.00660 2.03317 2.03734 2.04701 2.07370 Beta virt. eigenvalues -- 2.07590 2.07847 2.09160 2.10862 2.12105 Beta virt. eigenvalues -- 2.12900 2.14668 2.15341 2.16765 2.17222 Beta virt. eigenvalues -- 2.18169 2.19626 2.20453 2.20591 2.20833 Beta virt. eigenvalues -- 2.23393 2.23733 2.25985 2.26635 2.26879 Beta virt. eigenvalues -- 2.28855 2.29878 2.30824 2.31586 2.32593 Beta virt. eigenvalues -- 2.34902 2.35129 2.35759 2.37190 2.38209 Beta virt. eigenvalues -- 2.38821 2.40351 2.42256 2.44498 2.44937 Beta virt. eigenvalues -- 2.46184 2.47255 2.49309 2.50925 2.52735 Beta virt. eigenvalues -- 2.53488 2.57166 2.58096 2.60565 2.61362 Beta virt. eigenvalues -- 2.62925 2.63108 2.65925 2.67487 2.69998 Beta virt. eigenvalues -- 2.70485 2.70801 2.73235 2.74677 2.78057 Beta virt. eigenvalues -- 2.79446 2.79889 2.81488 2.82895 2.83903 Beta virt. eigenvalues -- 2.87614 2.88236 2.90090 2.91465 2.91941 Beta virt. eigenvalues -- 2.95761 2.97732 2.97920 3.00311 3.02614 Beta virt. eigenvalues -- 3.04185 3.05347 3.07946 3.09163 3.10650 Beta virt. eigenvalues -- 3.14771 3.14924 3.16420 3.18695 3.20723 Beta virt. eigenvalues -- 3.22255 3.23426 3.24274 3.27884 3.28999 Beta virt. eigenvalues -- 3.29284 3.30439 3.31193 3.34945 3.37019 Beta virt. eigenvalues -- 3.38304 3.38906 3.41322 3.43536 3.44460 Beta virt. eigenvalues -- 3.44791 3.45889 3.47247 3.47974 3.50071 Beta virt. eigenvalues -- 3.51074 3.51325 3.53743 3.55033 3.55642 Beta virt. eigenvalues -- 3.56202 3.57759 3.58421 3.59023 3.59949 Beta virt. eigenvalues -- 3.61840 3.63705 3.64761 3.67468 3.68917 Beta virt. eigenvalues -- 3.70499 3.71681 3.71790 3.73521 3.73635 Beta virt. eigenvalues -- 3.74560 3.74889 3.76540 3.78983 3.79964 Beta virt. eigenvalues -- 3.80705 3.82377 3.83466 3.85300 3.86627 Beta virt. eigenvalues -- 3.87244 3.90328 3.91069 3.92189 3.94586 Beta virt. eigenvalues -- 3.95525 3.96375 3.98037 3.98713 4.00118 Beta virt. eigenvalues -- 4.01204 4.02334 4.03638 4.05037 4.06710 Beta virt. eigenvalues -- 4.07138 4.08528 4.09640 4.11143 4.12166 Beta virt. eigenvalues -- 4.13934 4.15157 4.16804 4.17138 4.17889 Beta virt. eigenvalues -- 4.20221 4.22154 4.22702 4.25427 4.26162 Beta virt. eigenvalues -- 4.27146 4.29427 4.29878 4.32438 4.33808 Beta virt. eigenvalues -- 4.34584 4.38027 4.38236 4.39026 4.41909 Beta virt. eigenvalues -- 4.43896 4.44690 4.46434 4.47383 4.49313 Beta virt. eigenvalues -- 4.50836 4.52904 4.53608 4.54887 4.57080 Beta virt. eigenvalues -- 4.57156 4.59517 4.60644 4.61542 4.64054 Beta virt. eigenvalues -- 4.64734 4.65708 4.66964 4.69550 4.70698 Beta virt. eigenvalues -- 4.72824 4.74036 4.74965 4.76461 4.76775 Beta virt. eigenvalues -- 4.80923 4.83022 4.83971 4.88178 4.89878 Beta virt. eigenvalues -- 4.91688 4.92394 4.93887 4.96030 4.98066 Beta virt. eigenvalues -- 4.99211 5.00143 5.01229 5.03083 5.04074 Beta virt. eigenvalues -- 5.05701 5.06996 5.07663 5.08493 5.11253 Beta virt. eigenvalues -- 5.13149 5.14595 5.16023 5.16914 5.17095 Beta virt. eigenvalues -- 5.18810 5.21013 5.22939 5.24024 5.25993 Beta virt. eigenvalues -- 5.26885 5.29182 5.30589 5.32727 5.34517 Beta virt. eigenvalues -- 5.35134 5.39027 5.40634 5.42231 5.45668 Beta virt. eigenvalues -- 5.48101 5.51731 5.53065 5.54790 5.55213 Beta virt. eigenvalues -- 5.58865 5.59812 5.65659 5.66293 5.69609 Beta virt. eigenvalues -- 5.73392 5.73573 5.78794 5.81852 5.83672 Beta virt. eigenvalues -- 5.88595 5.90006 5.93182 5.95084 5.96717 Beta virt. eigenvalues -- 6.00825 6.02295 6.05311 6.09795 6.12747 Beta virt. eigenvalues -- 6.16848 6.23360 6.26255 6.28596 6.32259 Beta virt. eigenvalues -- 6.36877 6.41558 6.42396 6.46194 6.46981 Beta virt. eigenvalues -- 6.49671 6.53854 6.56201 6.56616 6.58189 Beta virt. eigenvalues -- 6.61884 6.62973 6.66642 6.67371 6.71750 Beta virt. eigenvalues -- 6.73536 6.75023 6.76391 6.81774 6.82605 Beta virt. eigenvalues -- 6.87295 6.90342 6.94415 6.95742 6.99663 Beta virt. eigenvalues -- 7.01928 7.04699 7.06618 7.07552 7.09076 Beta virt. eigenvalues -- 7.10606 7.13764 7.16755 7.18909 7.23816 Beta virt. eigenvalues -- 7.27337 7.27675 7.34079 7.38341 7.44464 Beta virt. eigenvalues -- 7.48599 7.57612 7.62184 7.63584 7.72611 Beta virt. eigenvalues -- 7.83057 7.85882 8.01041 8.11098 8.22838 Beta virt. eigenvalues -- 8.36909 8.46138 14.42695 15.00243 15.47362 Beta virt. eigenvalues -- 15.53441 17.27984 17.68914 18.45203 18.67647 Beta virt. eigenvalues -- 19.20191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.324095 0.353940 0.499639 0.346339 -0.392347 -0.187921 2 H 0.353940 0.362371 0.010017 -0.019823 -0.003268 0.005801 3 H 0.499639 0.010017 0.382485 -0.022523 -0.075558 -0.039331 4 H 0.346339 -0.019823 -0.022523 0.408890 0.007935 0.002092 5 C -0.392347 -0.003268 -0.075558 0.007935 6.070003 0.429995 6 H -0.187921 0.005801 -0.039331 0.002092 0.429995 0.679557 7 C 0.146259 0.023344 0.029342 -0.055938 -0.278925 -0.213257 8 H 0.002860 -0.007703 0.009916 -0.008881 -0.001616 -0.054318 9 C -0.070889 -0.000866 -0.009535 0.005769 0.079809 0.000997 10 H 0.003414 0.000230 0.001467 -0.000465 -0.054639 -0.012980 11 H -0.011252 -0.000623 -0.001580 -0.003203 0.022834 0.013203 12 C -0.006021 0.001818 0.001824 -0.010775 -0.043795 -0.000092 13 H -0.002896 -0.000456 -0.000219 0.002868 0.008981 0.004230 14 H 0.000046 -0.000253 0.000060 -0.002645 -0.001985 -0.000494 15 H 0.002851 0.000652 -0.000120 -0.000791 -0.008296 0.000413 16 O 0.093771 -0.006408 -0.004642 0.004114 -0.450044 -0.041635 17 O -0.024785 0.003500 0.002249 -0.003485 -0.018285 0.010529 18 H 0.000246 -0.000139 -0.000133 -0.000102 -0.008529 0.006147 19 O 0.005210 0.001224 -0.003441 0.005761 0.132566 0.079788 20 O -0.001202 -0.003394 0.001138 0.000131 0.069140 -0.057810 7 8 9 10 11 12 1 C 0.146259 0.002860 -0.070889 0.003414 -0.011252 -0.006021 2 H 0.023344 -0.007703 -0.000866 0.000230 -0.000623 0.001818 3 H 0.029342 0.009916 -0.009535 0.001467 -0.001580 0.001824 4 H -0.055938 -0.008881 0.005769 -0.000465 -0.003203 -0.010775 5 C -0.278925 -0.001616 0.079809 -0.054639 0.022834 -0.043795 6 H -0.213257 -0.054318 0.000997 -0.012980 0.013203 -0.000092 7 C 6.485302 0.212133 -0.156556 -0.289373 0.037593 0.004531 8 H 0.212133 0.564259 -0.043286 0.021480 -0.009795 0.012917 9 C -0.156556 -0.043286 6.303857 0.328356 0.181884 -0.108915 10 H -0.289373 0.021480 0.328356 0.921503 -0.116592 -0.090701 11 H 0.037593 -0.009795 0.181884 -0.116592 0.464656 -0.002907 12 C 0.004531 0.012917 -0.108915 -0.090701 -0.002907 5.946894 13 H -0.037172 -0.009215 0.018197 0.015594 -0.006267 0.280663 14 H 0.020989 0.001293 -0.036503 -0.042433 -0.004080 0.473852 15 H 0.016455 -0.014485 -0.008773 -0.029001 0.009897 0.418936 16 O 0.071110 0.009427 0.098836 0.031702 0.028837 0.006978 17 O 0.058862 -0.014112 -0.247093 -0.037267 0.016135 0.029543 18 H 0.015008 0.021703 0.002153 -0.002556 0.001223 -0.001555 19 O -0.511907 -0.035156 0.022637 0.067349 -0.013604 0.017155 20 O -0.136667 0.012698 -0.011433 -0.011512 -0.000324 0.002109 13 14 15 16 17 18 1 C -0.002896 0.000046 0.002851 0.093771 -0.024785 0.000246 2 H -0.000456 -0.000253 0.000652 -0.006408 0.003500 -0.000139 3 H -0.000219 0.000060 -0.000120 -0.004642 0.002249 -0.000133 4 H 0.002868 -0.002645 -0.000791 0.004114 -0.003485 -0.000102 5 C 0.008981 -0.001985 -0.008296 -0.450044 -0.018285 -0.008529 6 H 0.004230 -0.000494 0.000413 -0.041635 0.010529 0.006147 7 C -0.037172 0.020989 0.016455 0.071110 0.058862 0.015008 8 H -0.009215 0.001293 -0.014485 0.009427 -0.014112 0.021703 9 C 0.018197 -0.036503 -0.008773 0.098836 -0.247093 0.002153 10 H 0.015594 -0.042433 -0.029001 0.031702 -0.037267 -0.002556 11 H -0.006267 -0.004080 0.009897 0.028837 0.016135 0.001223 12 C 0.280663 0.473852 0.418936 0.006978 0.029543 -0.001555 13 H 0.425447 -0.043397 -0.021140 -0.001102 0.010558 -0.000266 14 H -0.043397 0.418679 0.027657 -0.000148 -0.002558 -0.000058 15 H -0.021140 0.027657 0.383087 0.000607 0.001574 -0.000053 16 O -0.001102 -0.000148 0.000607 8.989757 -0.283979 0.000766 17 O 0.010558 -0.002558 0.001574 -0.283979 9.008489 -0.000111 18 H -0.000266 -0.000058 -0.000053 0.000766 -0.000111 0.655764 19 O -0.001998 0.002037 -0.002002 -0.017131 0.009181 0.006584 20 O 0.000443 0.000219 -0.000155 -0.004986 -0.000039 0.157755 19 20 1 C 0.005210 -0.001202 2 H 0.001224 -0.003394 3 H -0.003441 0.001138 4 H 0.005761 0.000131 5 C 0.132566 0.069140 6 H 0.079788 -0.057810 7 C -0.511907 -0.136667 8 H -0.035156 0.012698 9 C 0.022637 -0.011433 10 H 0.067349 -0.011512 11 H -0.013604 -0.000324 12 C 0.017155 0.002109 13 H -0.001998 0.000443 14 H 0.002037 0.000219 15 H -0.002002 -0.000155 16 O -0.017131 -0.004986 17 O 0.009181 -0.000039 18 H 0.006584 0.157755 19 O 8.922405 -0.159863 20 O -0.159863 8.439440 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003801 -0.001779 0.002010 -0.003792 -0.000718 0.000023 2 H -0.001779 0.002357 -0.001300 0.000724 0.000760 -0.001356 3 H 0.002010 -0.001300 0.002283 -0.000481 -0.002502 0.000499 4 H -0.003792 0.000724 -0.000481 0.001857 0.001535 -0.000245 5 C -0.000718 0.000760 -0.002502 0.001535 0.051186 -0.006825 6 H 0.000023 -0.001356 0.000499 -0.000245 -0.006825 0.001619 7 C 0.010484 -0.003024 0.001581 -0.000834 -0.015394 0.015488 8 H 0.000254 0.000969 -0.000095 0.000789 -0.005013 -0.001856 9 C -0.017185 0.003649 -0.002002 0.006541 0.032452 -0.012818 10 H 0.000462 0.000225 -0.000075 0.000659 0.001543 -0.001268 11 H -0.000045 -0.000932 0.000894 -0.001540 -0.005279 0.001257 12 C 0.002354 -0.000316 0.000212 0.000111 -0.004036 -0.000114 13 H 0.000924 0.000027 0.000127 -0.001332 -0.001197 -0.000021 14 H 0.000199 -0.000024 0.000004 -0.000144 0.000081 0.000042 15 H -0.000123 -0.000075 -0.000003 0.000025 0.000203 0.000063 16 O -0.002764 0.000263 0.000516 0.000696 -0.008532 -0.000153 17 O 0.004939 -0.000309 -0.000871 -0.003252 0.001021 0.004083 18 H 0.000077 -0.000002 0.000002 0.000015 0.000272 -0.000162 19 O -0.000427 0.000240 -0.000049 -0.000077 -0.003404 -0.001262 20 O 0.000011 -0.000256 0.000054 -0.000095 0.000979 0.001424 7 8 9 10 11 12 1 C 0.010484 0.000254 -0.017185 0.000462 -0.000045 0.002354 2 H -0.003024 0.000969 0.003649 0.000225 -0.000932 -0.000316 3 H 0.001581 -0.000095 -0.002002 -0.000075 0.000894 0.000212 4 H -0.000834 0.000789 0.006541 0.000659 -0.001540 0.000111 5 C -0.015394 -0.005013 0.032452 0.001543 -0.005279 -0.004036 6 H 0.015488 -0.001856 -0.012818 -0.001268 0.001257 -0.000114 7 C 0.011476 0.004228 -0.108719 -0.005049 0.014900 0.016808 8 H 0.004228 0.024026 -0.000532 0.001067 -0.001758 0.003438 9 C -0.108719 -0.000532 0.828890 0.060504 -0.032583 -0.027352 10 H -0.005049 0.001067 0.060504 -0.065616 0.017528 0.001354 11 H 0.014900 -0.001758 -0.032583 0.017528 -0.119750 0.002298 12 C 0.016808 0.003438 -0.027352 0.001354 0.002298 -0.003406 13 H 0.001185 -0.000689 0.000331 -0.001706 0.003793 -0.000337 14 H 0.000727 -0.000057 -0.009747 -0.000420 0.001654 0.004439 15 H 0.002381 0.000395 -0.004683 0.003081 -0.002062 0.008509 16 O -0.021391 0.001800 0.044775 0.003331 -0.004304 -0.000585 17 O 0.036929 -0.001778 -0.150902 -0.009763 -0.007587 0.004514 18 H -0.000655 0.000374 0.000134 -0.000007 -0.000039 0.000051 19 O 0.003416 0.000730 -0.001228 0.002866 -0.000918 -0.000693 20 O 0.000106 -0.002127 -0.001340 -0.000407 0.000618 0.000032 13 14 15 16 17 18 1 C 0.000924 0.000199 -0.000123 -0.002764 0.004939 0.000077 2 H 0.000027 -0.000024 -0.000075 0.000263 -0.000309 -0.000002 3 H 0.000127 0.000004 -0.000003 0.000516 -0.000871 0.000002 4 H -0.001332 -0.000144 0.000025 0.000696 -0.003252 0.000015 5 C -0.001197 0.000081 0.000203 -0.008532 0.001021 0.000272 6 H -0.000021 0.000042 0.000063 -0.000153 0.004083 -0.000162 7 C 0.001185 0.000727 0.002381 -0.021391 0.036929 -0.000655 8 H -0.000689 -0.000057 0.000395 0.001800 -0.001778 0.000374 9 C 0.000331 -0.009747 -0.004683 0.044775 -0.150902 0.000134 10 H -0.001706 -0.000420 0.003081 0.003331 -0.009763 -0.000007 11 H 0.003793 0.001654 -0.002062 -0.004304 -0.007587 -0.000039 12 C -0.000337 0.004439 0.008509 -0.000585 0.004514 0.000051 13 H 0.000681 0.000246 0.002417 0.000146 0.000068 0.000011 14 H 0.000246 0.002291 0.001097 -0.000308 0.001013 -0.000001 15 H 0.002417 0.001097 0.004841 -0.000473 0.001490 -0.000014 16 O 0.000146 -0.000308 -0.000473 0.105572 -0.047032 0.000059 17 O 0.000068 0.001013 0.001490 -0.047032 0.552706 -0.000072 18 H 0.000011 -0.000001 -0.000014 0.000059 -0.000072 -0.000248 19 O -0.000006 -0.000066 0.000074 0.002148 -0.000516 0.000060 20 O 0.000027 -0.000002 0.000026 -0.000926 0.000460 0.000082 19 20 1 C -0.000427 0.000011 2 H 0.000240 -0.000256 3 H -0.000049 0.000054 4 H -0.000077 -0.000095 5 C -0.003404 0.000979 6 H -0.001262 0.001424 7 C 0.003416 0.000106 8 H 0.000730 -0.002127 9 C -0.001228 -0.001340 10 H 0.002866 -0.000407 11 H -0.000918 0.000618 12 C -0.000693 0.000032 13 H -0.000006 0.000027 14 H -0.000066 -0.000002 15 H 0.000074 0.000026 16 O 0.002148 -0.000926 17 O -0.000516 0.000460 18 H 0.000060 0.000082 19 O 0.001304 -0.000145 20 O -0.000145 0.003837 Mulliken charges and spin densities: 1 2 1 C -1.081355 -0.001296 2 H 0.280036 -0.000156 3 H 0.218945 0.000805 4 H 0.344732 0.001161 5 C 0.516027 0.037132 6 H 0.375088 -0.001581 7 C 0.558867 -0.035358 8 H 0.329884 0.024164 9 C -0.348647 0.608186 10 H 0.296426 0.008311 11 H 0.393968 -0.133854 12 C -0.932458 0.007281 13 H 0.357148 0.004692 14 H 0.189720 0.001023 15 H 0.222687 0.017170 16 O -0.525830 0.072838 17 O -0.518905 0.385141 18 H 0.146151 -0.000064 19 O -0.526795 0.002047 20 O -0.295689 0.002359 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.237642 0.000513 5 C 0.891114 0.035551 7 C 0.888752 -0.011194 9 C -0.052221 0.616497 12 C -0.162903 0.030166 16 O -0.525830 0.072838 17 O -0.124937 0.251286 19 O -0.526795 0.002047 20 O -0.149538 0.002295 Electronic spatial extent (au): = 1266.3124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0127 Y= 2.7298 Z= 3.3572 Tot= 4.4439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3447 YY= -52.3996 ZZ= -56.8278 XY= 0.1954 XZ= -0.8440 YZ= -2.7714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8460 YY= 1.7911 ZZ= -2.6371 XY= 0.1954 XZ= -0.8440 YZ= -2.7714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.0850 YYY= -2.5033 ZZZ= -4.0294 XYY= -4.1487 XXY= 15.2236 XXZ= 9.6016 XZZ= -5.4584 YZZ= 2.3527 YYZ= 1.2681 XYZ= -5.8565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -601.0403 YYYY= -569.0454 ZZZZ= -299.6208 XXXY= -43.0561 XXXZ= -27.6773 YYYX= -6.1261 YYYZ= -2.1448 ZZZX= -4.9983 ZZZY= 0.3979 XXYY= -203.7915 XXZZ= -171.6819 YYZZ= -147.5081 XXYZ= 2.5230 YYXZ= -3.5012 ZZXY= -0.9555 N-N= 5.157266454503D+02 E-N=-2.198536394310D+03 KE= 4.949833891209D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00090 -1.01344 -0.36162 -0.33805 2 H(1) -0.00014 -0.64302 -0.22944 -0.21449 3 H(1) 0.00037 1.65830 0.59172 0.55315 4 H(1) -0.00008 -0.34910 -0.12457 -0.11645 5 C(13) 0.00141 1.58170 0.56439 0.52760 6 H(1) -0.00022 -0.97991 -0.34966 -0.32686 7 C(13) 0.00340 3.81961 1.36293 1.27409 8 H(1) 0.01136 50.78854 18.12261 16.94123 9 C(13) 0.08199 92.17792 32.89137 30.74725 10 H(1) -0.00370 -16.55166 -5.90604 -5.52104 11 H(1) -0.02492 -111.37338 -39.74079 -37.15016 12 C(13) -0.00760 -8.54032 -3.04740 -2.84875 13 H(1) 0.00368 16.45907 5.87300 5.49015 14 H(1) 0.00205 9.17331 3.27326 3.05989 15 H(1) 0.01632 72.93070 26.02348 24.32706 16 O(17) 0.02293 -13.89722 -4.95887 -4.63561 17 O(17) 0.02968 -17.99317 -6.42041 -6.00187 18 H(1) -0.00006 -0.27602 -0.09849 -0.09207 19 O(17) 0.00698 -4.22958 -1.50922 -1.41084 20 O(17) 0.00024 -0.14562 -0.05196 -0.04858 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004175 -0.002680 0.006855 2 Atom -0.002434 -0.000915 0.003348 3 Atom -0.003132 0.000898 0.002234 4 Atom -0.004306 -0.002408 0.006715 5 Atom -0.019486 0.044350 -0.024864 6 Atom 0.003575 0.000491 -0.004066 7 Atom 0.005022 0.002412 -0.007434 8 Atom 0.000127 -0.005352 0.005225 9 Atom 0.090590 0.114214 -0.204805 10 Atom -0.020055 -0.009359 0.029414 11 Atom -0.042907 0.131210 -0.088303 12 Atom -0.010345 0.009910 0.000434 13 Atom -0.001728 -0.005575 0.007303 14 Atom 0.002294 0.004505 -0.006798 15 Atom -0.002903 0.003219 -0.000316 16 Atom -0.165902 0.347641 -0.181740 17 Atom -0.407841 1.299992 -0.892151 18 Atom 0.003303 -0.001349 -0.001954 19 Atom 0.008996 -0.007486 -0.001510 20 Atom 0.012927 -0.001943 -0.010985 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001150 0.001646 -0.005353 2 Atom -0.000099 -0.001003 -0.002386 3 Atom -0.000290 -0.000015 -0.003878 4 Atom -0.001808 0.002803 -0.003108 5 Atom -0.018342 -0.011325 0.010807 6 Atom 0.005215 -0.004352 -0.002021 7 Atom -0.011926 -0.017152 0.009389 8 Atom 0.001213 -0.006385 -0.001285 9 Atom -0.452325 -0.253300 0.258953 10 Atom -0.028802 0.011993 -0.020802 11 Atom -0.124880 -0.047701 0.078948 12 Atom 0.000993 0.002993 0.019130 13 Atom 0.001279 0.007887 0.003938 14 Atom 0.008874 0.002244 0.003001 15 Atom -0.000234 0.000560 0.007862 16 Atom -0.240795 0.025046 -0.099260 17 Atom -1.039455 -0.078276 0.179875 18 Atom -0.000109 -0.000851 0.000215 19 Atom 0.004674 0.011774 -0.003980 20 Atom 0.011024 0.005694 0.005075 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 -0.705 -0.252 -0.235 0.4196 0.8499 0.3187 1 C(13) Bbb -0.0043 -0.575 -0.205 -0.192 0.8965 -0.3329 -0.2924 Bcc 0.0095 1.280 0.457 0.427 0.1425 -0.4084 0.9016 Baa -0.0028 -1.512 -0.539 -0.504 0.8575 0.4177 0.3004 2 H(1) Bbb -0.0017 -0.904 -0.322 -0.301 -0.4990 0.8175 0.2875 Bcc 0.0045 2.415 0.862 0.806 -0.1255 -0.3964 0.9094 Baa -0.0032 -1.707 -0.609 -0.570 0.9630 0.2181 0.1584 3 H(1) Bbb -0.0023 -1.229 -0.439 -0.410 -0.2688 0.7328 0.6252 Bcc 0.0055 2.937 1.048 0.980 0.0203 -0.6446 0.7643 Baa -0.0055 -2.922 -1.043 -0.975 0.8971 0.4311 -0.0963 4 H(1) Bbb -0.0030 -1.604 -0.572 -0.535 -0.3678 0.8497 0.3777 Bcc 0.0085 4.526 1.615 1.510 0.2447 -0.3034 0.9209 Baa -0.0340 -4.557 -1.626 -1.520 0.6532 0.0487 0.7557 5 C(13) Bbb -0.0177 -2.369 -0.845 -0.790 0.7067 0.3191 -0.6314 Bcc 0.0516 6.925 2.471 2.310 -0.2719 0.9465 0.1740 Baa -0.0061 -3.234 -1.154 -1.079 0.4459 -0.0799 0.8915 6 H(1) Bbb -0.0031 -1.648 -0.588 -0.550 -0.4565 0.8364 0.3033 Bcc 0.0091 4.882 1.742 1.628 0.7699 0.5422 -0.3365 Baa -0.0195 -2.617 -0.934 -0.873 0.5546 -0.0540 0.8304 7 C(13) Bbb -0.0071 -0.947 -0.338 -0.316 0.4682 0.8452 -0.2578 Bcc 0.0266 3.564 1.272 1.189 0.6879 -0.5318 -0.4940 Baa -0.0056 -2.993 -1.068 -0.998 -0.2251 0.9742 -0.0171 8 H(1) Bbb -0.0041 -2.211 -0.789 -0.737 0.7979 0.1944 0.5705 Bcc 0.0098 5.204 1.857 1.736 -0.5591 -0.1148 0.8211 Baa -0.3506 -47.054 -16.790 -15.695 0.7150 0.3629 0.5975 9 C(13) Bbb -0.3493 -46.869 -16.724 -15.634 -0.2623 -0.6530 0.7105 Bcc 0.6999 93.922 33.514 31.329 -0.6480 0.6648 0.3717 Baa -0.0443 -23.616 -8.427 -7.877 0.7509 0.6574 0.0634 10 H(1) Bbb -0.0027 -1.417 -0.506 -0.473 -0.5604 0.5833 0.5879 Bcc 0.0469 25.033 8.932 8.350 0.3495 -0.4770 0.8064 Baa -0.1184 -63.190 -22.548 -21.078 0.5323 -0.0015 0.8466 11 H(1) Bbb -0.1051 -56.095 -20.016 -18.711 0.7183 0.5301 -0.4507 Bcc 0.2236 119.284 42.564 39.789 -0.4481 0.8480 0.2832 Baa -0.0152 -2.038 -0.727 -0.680 -0.3498 -0.5591 0.7517 12 C(13) Bbb -0.0099 -1.327 -0.473 -0.443 0.9339 -0.2716 0.2326 Bcc 0.0251 3.365 1.201 1.122 0.0741 0.7833 0.6171 Baa -0.0072 -3.862 -1.378 -1.288 0.5040 0.7248 -0.4697 13 H(1) Bbb -0.0055 -2.952 -1.053 -0.985 0.7172 -0.6542 -0.2400 Bcc 0.0128 6.814 2.431 2.273 0.4812 0.2159 0.8496 Baa -0.0075 -4.026 -1.437 -1.343 -0.0100 -0.2347 0.9720 14 H(1) Bbb -0.0055 -2.934 -1.047 -0.979 0.7614 -0.6320 -0.1447 Bcc 0.0130 6.960 2.484 2.322 0.6483 0.7386 0.1850 Baa -0.0067 -3.573 -1.275 -1.192 -0.1520 -0.6163 0.7727 15 H(1) Bbb -0.0028 -1.502 -0.536 -0.501 0.9883 -0.1055 0.1103 Bcc 0.0095 5.075 1.811 1.693 0.0135 0.7804 0.6251 Baa -0.2637 19.084 6.810 6.366 0.9020 0.3865 0.1923 16 O(17) Bbb -0.1952 14.127 5.041 4.712 -0.2374 0.0718 0.9688 Bcc 0.4590 -33.211 -11.851 -11.078 -0.3606 0.9195 -0.1565 Baa -0.9099 65.837 23.492 21.961 -0.4197 -0.2680 0.8672 17 O(17) Bbb -0.8957 64.812 23.127 21.619 0.8014 0.3390 0.4927 Bcc 1.8056 -130.649 -46.619 -43.580 -0.4261 0.9018 0.0725 Baa -0.0021 -1.140 -0.407 -0.380 0.1453 -0.2409 0.9596 18 H(1) Bbb -0.0013 -0.696 -0.248 -0.232 0.0662 0.9701 0.2335 Bcc 0.0034 1.836 0.655 0.613 0.9872 -0.0296 -0.1569 Baa -0.0143 1.035 0.369 0.345 -0.4405 0.6584 0.6103 19 O(17) Bbb -0.0025 0.179 0.064 0.060 0.3012 0.7488 -0.5904 Bcc 0.0168 -1.213 -0.433 -0.405 0.8457 0.0763 0.5281 Baa -0.0133 0.962 0.343 0.321 -0.0457 -0.3705 0.9277 20 O(17) Bbb -0.0072 0.524 0.187 0.175 -0.5209 0.8012 0.2944 Bcc 0.0205 -1.486 -0.530 -0.496 0.8524 0.4698 0.2296 --------------------------------------------------------------------------------- 1\1\GINC-NODE217\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,0.7921147209,-1.3910749004,1.4660574855\H,0.2055077739,- 1.2457472725,2.3730379294\H,1.1174145241,-2.4290791847,1.4271169094\H, 1.67735267,-0.76111281,1.5151930261\C,-0.058838889,-1.0775315053,0.249 3075347\H,-0.9458586459,-1.7090504425,0.2367824599\C,-0.5313625803,0.4 00748999,0.2054591888\H,-0.7975870104,0.6978561131,1.2274082621\C,0.50 9963598,1.3305697397,-0.3612744557\H,0.1641182447,1.8429236984,-1.2556 060738\H,1.3646661442,0.4154129917,-0.8869164983\C,1.2961465719,2.1754 130555,0.6003522552\H,1.7339266311,1.5755570864,1.39832809\H,2.1006772 509,2.7040753697,0.0919453128\H,0.6505167256,2.9244488662,1.0695222933 \O,0.5778324004,-1.3810682285,-0.9785422731\O,1.7670944525,-0.66850173 21,-1.0559329494\H,-3.341514738,0.5156289633,0.1978435833\O,-1.6698897 464,0.5517912737,-0.6309844089\O,-2.7417580984,-0.1924540806,-0.056620 6712\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8168548\S2=0.758222\S 2-1=0.\S2A=0.750038\RMSD=8.231e-09\RMSF=1.562e-06\Dipole=-0.4815969,1. 0395486,1.3206889\Quadrupole=0.6712339,1.4171864,-2.0884203,0.2343756, -0.4575933,-1.9980659\PG=C01 [X(C5H11O4)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 7 days 10 hours 44 minutes 36.9 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 18:38:03 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.7921147209,-1.3910749004,1.4660574855 H,0,0.2055077739,-1.2457472725,2.3730379294 H,0,1.1174145241,-2.4290791847,1.4271169094 H,0,1.67735267,-0.76111281,1.5151930261 C,0,-0.058838889,-1.0775315053,0.2493075347 H,0,-0.9458586459,-1.7090504425,0.2367824599 C,0,-0.5313625803,0.400748999,0.2054591888 H,0,-0.7975870104,0.6978561131,1.2274082621 C,0,0.509963598,1.3305697397,-0.3612744557 H,0,0.1641182447,1.8429236984,-1.2556060738 H,0,1.3646661442,0.4154129917,-0.8869164983 C,0,1.2961465719,2.1754130555,0.6003522552 H,0,1.7339266311,1.5755570864,1.39832809 H,0,2.1006772509,2.7040753697,0.0919453128 H,0,0.6505167256,2.9244488662,1.0695222933 O,0,0.5778324004,-1.3810682285,-0.9785422731 O,0,1.7670944525,-0.6685017321,-1.0559329494 H,0,-3.341514738,0.5156289633,0.1978435833 O,0,-1.6698897464,0.5517912737,-0.6309844089 O,0,-2.7417580984,-0.1924540806,-0.0566206712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5175 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5526 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.416 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4208 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5022 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1685 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3886 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.529 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8595 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7476 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1028 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6292 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.898 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.2532 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.9565 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 113.5053 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.695 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 103.4126 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.4485 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.7828 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.8222 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.2063 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5473 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.9751 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.4726 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.3585 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.9046 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 115.3434 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.6733 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.1566 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.5219 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.1975 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.4393 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.6841 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.8696 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 99.962 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 108.046 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.0114 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -57.9562 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 62.5837 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -173.4301 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.1552 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -178.3048 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -54.3187 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.9171 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -58.3771 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 65.6091 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -39.764 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 82.571 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -159.1519 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 82.2248 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -155.4402 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -37.1631 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -166.4843 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -44.1493 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 74.1279 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -58.1006 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -177.5591 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 68.302 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 119.6135 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -102.5221 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -119.6164 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 18.248 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -1.9669 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 135.8975 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 63.779 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -54.8951 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -173.5991 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 51.5902 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 172.53 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -67.9546 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -171.7653 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -50.8256 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 68.6898 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) -54.9627 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 112.8785 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792115 -1.391075 1.466057 2 1 0 0.205508 -1.245747 2.373038 3 1 0 1.117415 -2.429079 1.427117 4 1 0 1.677353 -0.761113 1.515193 5 6 0 -0.058839 -1.077532 0.249308 6 1 0 -0.945859 -1.709050 0.236782 7 6 0 -0.531363 0.400749 0.205459 8 1 0 -0.797587 0.697856 1.227408 9 6 0 0.509964 1.330570 -0.361274 10 1 0 0.164118 1.842924 -1.255606 11 1 0 1.364666 0.415413 -0.886916 12 6 0 1.296147 2.175413 0.600352 13 1 0 1.733927 1.575557 1.398328 14 1 0 2.100677 2.704075 0.091945 15 1 0 0.650517 2.924449 1.069522 16 8 0 0.577832 -1.381068 -0.978542 17 8 0 1.767094 -0.668502 -1.055933 18 1 0 -3.341515 0.515629 0.197844 19 8 0 -1.669890 0.551791 -0.630984 20 8 0 -2.741758 -0.192454 -0.056621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089881 0.000000 3 H 1.088480 1.768224 0.000000 4 H 1.087618 1.771185 1.761647 0.000000 5 C 1.517535 2.146720 2.144175 2.171854 0.000000 6 H 2.152389 2.470604 2.488460 3.068250 1.088934 7 C 2.559557 2.819987 3.495546 2.818466 1.552583 8 H 2.635856 2.469061 3.672171 2.887341 2.157413 9 C 3.290304 3.769160 4.207410 3.042871 2.548587 10 H 4.273240 4.765360 5.133789 4.092458 3.292952 11 H 3.021208 3.838021 3.675190 2.692975 2.355049 12 C 3.704501 4.004528 4.681542 3.099264 3.541309 13 H 3.113278 3.353488 4.051917 2.340274 3.401931 14 H 4.513400 4.939246 5.394327 3.769929 4.357617 15 H 4.336016 4.391779 5.385734 3.851802 4.146298 16 O 2.453994 3.374911 2.678931 2.794996 1.416016 17 O 2.798774 3.811772 3.112435 2.574358 2.281445 18 H 4.725545 4.518328 5.483108 5.343642 3.649215 19 O 3.772768 3.971449 4.570606 4.187341 2.454606 20 O 4.030322 3.962202 4.700764 4.724670 2.841656 6 7 8 9 10 6 H 0.000000 7 C 2.150359 0.000000 8 H 2.607014 1.097054 0.000000 9 C 3.422920 1.506690 2.152656 0.000000 10 H 4.009463 2.167550 2.898520 1.087173 0.000000 11 H 3.333852 2.188247 3.037348 1.358060 1.901324 12 C 4.499759 2.577821 2.638199 1.502188 2.199231 13 H 4.395348 2.816850 2.684797 2.157384 3.095020 14 H 5.364517 3.499404 3.703259 2.149953 2.511521 15 H 4.971035 2.917620 2.660761 2.146482 2.610077 16 O 1.976416 2.409781 3.328652 2.781835 3.262215 17 O 3.180247 2.831486 3.695696 2.461547 2.986078 18 H 3.269539 2.812510 2.750414 3.976258 4.020409 19 O 2.527577 1.420808 2.058123 2.330451 2.328253 20 O 2.368840 2.303568 2.494230 3.603624 3.744923 11 12 13 14 15 11 H 0.000000 12 C 2.305269 0.000000 13 H 2.589330 1.090066 0.000000 14 H 2.595738 1.088683 1.764850 0.000000 15 H 3.260816 1.094538 1.761079 1.762721 0.000000 16 O 1.963377 3.956949 3.965816 4.489254 4.768368 17 O 1.168497 3.324594 3.325703 3.578153 4.321296 18 H 4.830620 4.942145 5.322097 5.866683 4.743264 19 O 3.048381 3.598570 4.092942 4.401378 3.729010 20 O 4.233393 4.726847 5.027374 5.644567 4.742448 16 17 18 19 20 16 O 0.000000 17 O 1.388555 0.000000 18 H 4.510280 5.391847 0.000000 19 O 2.984794 3.671860 1.866171 0.000000 20 O 3.644506 4.642736 0.962207 1.425727 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 6 0 0.839296 -1.374959 1.474043 2 1 0 0.298506 -1.200284 2.404031 3 1 0 1.141139 -2.420213 1.440517 4 1 0 1.738560 -0.763223 1.470051 5 6 0 -0.060615 -1.066042 0.291824 6 1 0 -0.959992 -1.678614 0.332494 7 6 0 -0.504329 0.420912 0.240814 8 1 0 -0.716709 0.742610 1.267913 9 6 0 0.528375 1.317587 -0.391332 10 1 0 0.151951 1.820462 -1.278669 11 1 0 1.338866 0.374773 -0.937713 12 6 0 1.375452 2.163224 0.516373 13 1 0 1.837431 1.569127 1.304960 14 1 0 2.166167 2.665041 -0.038767 15 1 0 0.767746 2.934472 0.999988 16 8 0 0.512048 -1.405905 -0.957836 17 8 0 1.710763 -0.720441 -1.103802 18 1 0 -3.308869 0.595564 0.360245 19 8 0 -1.677119 0.580611 -0.545161 20 8 0 -2.736176 -0.129770 0.092375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7891309 1.3669445 1.0632645 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.7389673558 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.7266454503 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts02.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 = 0.7582 S= 0.5041 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) = -497.816854846 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.84162366D+02 **** Warning!!: The largest beta MO coefficient is 0.84261303D+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= 8.19D+01 3.28D+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= 1.19D+01 3.84D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.79D-01 1.14D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-02 1.26D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.56D-04 1.86D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.38D-06 2.22D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.33D-08 1.94D-05. 53 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.30D-10 1.66D-06. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.70D-12 1.86D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.39D-14 2.32D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.69D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.71D-15 Solved reduced A of dimension 485 with 63 vectors. Isotropic polarizability for W= 0.000000 88.34 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 -- -19.32553 -19.32159 -19.31874 -19.30617 -10.35973 Alpha occ. eigenvalues -- -10.34986 -10.31884 -10.29771 -10.28442 -1.25229 Alpha occ. eigenvalues -- -1.24439 -1.03699 -0.99258 -0.91039 -0.85552 Alpha occ. eigenvalues -- -0.79328 -0.72416 -0.70479 -0.63550 -0.61556 Alpha occ. eigenvalues -- -0.59974 -0.57851 -0.56782 -0.55043 -0.52571 Alpha occ. eigenvalues -- -0.51382 -0.49444 -0.48904 -0.48174 -0.47330 Alpha occ. eigenvalues -- -0.45734 -0.43472 -0.42652 -0.40386 -0.36548 Alpha occ. eigenvalues -- -0.35082 -0.30307 Alpha virt. eigenvalues -- 0.02337 0.03343 0.03622 0.04214 0.05212 Alpha virt. eigenvalues -- 0.05464 0.05687 0.06338 0.06715 0.08288 Alpha virt. eigenvalues -- 0.08354 0.09532 0.10204 0.10289 0.10741 Alpha virt. eigenvalues -- 0.11647 0.11818 0.11935 0.12723 0.12935 Alpha virt. eigenvalues -- 0.13479 0.14149 0.14457 0.14898 0.15037 Alpha virt. eigenvalues -- 0.15543 0.16033 0.16602 0.16828 0.17287 Alpha virt. eigenvalues -- 0.18277 0.18917 0.19420 0.19913 0.20369 Alpha virt. eigenvalues -- 0.20859 0.21166 0.21976 0.22687 0.22958 Alpha virt. eigenvalues -- 0.23687 0.23959 0.24784 0.25327 0.26309 Alpha virt. eigenvalues -- 0.26576 0.27124 0.27821 0.27894 0.28002 Alpha virt. eigenvalues -- 0.29043 0.29599 0.29941 0.30078 0.30968 Alpha virt. eigenvalues -- 0.31596 0.31711 0.32112 0.32996 0.33394 Alpha virt. eigenvalues -- 0.33883 0.33966 0.34377 0.35512 0.35666 Alpha virt. eigenvalues -- 0.36053 0.36879 0.37032 0.37716 0.37857 Alpha virt. eigenvalues -- 0.38158 0.38302 0.39664 0.40267 0.40364 Alpha virt. eigenvalues -- 0.41211 0.41291 0.41637 0.41893 0.42857 Alpha virt. eigenvalues -- 0.43438 0.43715 0.44241 0.44689 0.44867 Alpha virt. eigenvalues -- 0.45383 0.46583 0.46736 0.47670 0.48065 Alpha virt. eigenvalues -- 0.48211 0.48920 0.49658 0.50249 0.50575 Alpha virt. eigenvalues -- 0.50752 0.51693 0.52338 0.52758 0.53498 Alpha virt. eigenvalues -- 0.53866 0.54787 0.55176 0.55956 0.56132 Alpha virt. eigenvalues -- 0.56708 0.57218 0.57483 0.58228 0.58988 Alpha virt. eigenvalues -- 0.59348 0.60589 0.61079 0.61491 0.61800 Alpha virt. eigenvalues -- 0.62712 0.62947 0.64389 0.65035 0.65296 Alpha virt. eigenvalues -- 0.66158 0.66883 0.67875 0.68455 0.69675 Alpha virt. eigenvalues -- 0.69797 0.70535 0.72044 0.72711 0.73207 Alpha virt. eigenvalues -- 0.74621 0.76088 0.76587 0.76681 0.77238 Alpha virt. eigenvalues -- 0.77749 0.78881 0.79441 0.79962 0.80419 Alpha virt. eigenvalues -- 0.80926 0.81386 0.81861 0.83173 0.84029 Alpha virt. eigenvalues -- 0.84724 0.85011 0.85576 0.86606 0.86993 Alpha virt. eigenvalues -- 0.87873 0.88736 0.89285 0.89398 0.89833 Alpha virt. eigenvalues -- 0.90469 0.91238 0.91712 0.92380 0.93215 Alpha virt. eigenvalues -- 0.93690 0.94138 0.94437 0.95513 0.95855 Alpha virt. eigenvalues -- 0.96671 0.96707 0.97258 0.97790 0.98504 Alpha virt. eigenvalues -- 0.98729 0.99949 1.00909 1.02007 1.03175 Alpha virt. eigenvalues -- 1.03386 1.04148 1.04517 1.05555 1.06063 Alpha virt. eigenvalues -- 1.06373 1.06756 1.07383 1.07724 1.09410 Alpha virt. eigenvalues -- 1.10642 1.10677 1.11617 1.12149 1.12511 Alpha virt. eigenvalues -- 1.13219 1.13709 1.14655 1.15019 1.15514 Alpha virt. eigenvalues -- 1.16612 1.17347 1.18102 1.18684 1.19254 Alpha virt. eigenvalues -- 1.20456 1.20899 1.21239 1.22044 1.22350 Alpha virt. eigenvalues -- 1.24602 1.25205 1.25927 1.26248 1.27082 Alpha virt. eigenvalues -- 1.27332 1.28353 1.30097 1.30360 1.30662 Alpha virt. eigenvalues -- 1.31872 1.32129 1.34612 1.34663 1.35762 Alpha virt. eigenvalues -- 1.36090 1.37341 1.38731 1.39271 1.40319 Alpha virt. eigenvalues -- 1.40968 1.41421 1.42673 1.43542 1.44299 Alpha virt. eigenvalues -- 1.45155 1.45522 1.46297 1.47450 1.47840 Alpha virt. eigenvalues -- 1.48542 1.49247 1.50964 1.51198 1.51988 Alpha virt. eigenvalues -- 1.52715 1.52978 1.54010 1.54932 1.56004 Alpha virt. eigenvalues -- 1.56484 1.56982 1.57650 1.57908 1.58140 Alpha virt. eigenvalues -- 1.59248 1.60408 1.60467 1.61347 1.61999 Alpha virt. eigenvalues -- 1.62946 1.63833 1.65265 1.65705 1.65822 Alpha virt. eigenvalues -- 1.66509 1.67040 1.68757 1.69471 1.69709 Alpha virt. eigenvalues -- 1.70832 1.70982 1.71988 1.72683 1.73989 Alpha virt. eigenvalues -- 1.75236 1.75825 1.76142 1.76481 1.77288 Alpha virt. eigenvalues -- 1.78465 1.79134 1.79608 1.80312 1.81340 Alpha virt. eigenvalues -- 1.83077 1.83433 1.84637 1.85885 1.86223 Alpha virt. eigenvalues -- 1.86548 1.87763 1.89051 1.89535 1.90264 Alpha virt. eigenvalues -- 1.91864 1.92907 1.93725 1.94041 1.96417 Alpha virt. eigenvalues -- 1.96536 1.98173 1.99101 2.00266 2.00512 Alpha virt. eigenvalues -- 2.03220 2.03540 2.04564 2.07114 2.07452 Alpha virt. eigenvalues -- 2.07635 2.08905 2.10596 2.12031 2.12760 Alpha virt. eigenvalues -- 2.14532 2.15187 2.16565 2.16918 2.17768 Alpha virt. eigenvalues -- 2.19447 2.20215 2.20410 2.20713 2.23038 Alpha virt. eigenvalues -- 2.23459 2.25858 2.26365 2.26731 2.28578 Alpha virt. eigenvalues -- 2.29724 2.30631 2.31394 2.32328 2.34410 Alpha virt. eigenvalues -- 2.34992 2.35612 2.36884 2.37911 2.38685 Alpha virt. eigenvalues -- 2.40086 2.42111 2.44261 2.44733 2.45909 Alpha virt. eigenvalues -- 2.46939 2.49164 2.50762 2.52455 2.53110 Alpha virt. eigenvalues -- 2.56733 2.57858 2.60165 2.61106 2.62796 Alpha virt. eigenvalues -- 2.62846 2.65717 2.67240 2.69719 2.70311 Alpha virt. eigenvalues -- 2.70701 2.72948 2.74468 2.77931 2.79164 Alpha virt. eigenvalues -- 2.79737 2.81331 2.82711 2.83758 2.87357 Alpha virt. eigenvalues -- 2.87683 2.89782 2.91061 2.91778 2.95281 Alpha virt. eigenvalues -- 2.97405 2.97507 3.00001 3.02089 3.03963 Alpha virt. eigenvalues -- 3.05022 3.07648 3.08996 3.10457 3.14466 Alpha virt. eigenvalues -- 3.14789 3.16146 3.18506 3.20546 3.21891 Alpha virt. eigenvalues -- 3.23110 3.23938 3.27604 3.28699 3.28974 Alpha virt. eigenvalues -- 3.30192 3.30989 3.34840 3.36737 3.37893 Alpha virt. eigenvalues -- 3.38574 3.41046 3.43253 3.44196 3.44632 Alpha virt. eigenvalues -- 3.45736 3.47058 3.47473 3.49755 3.50614 Alpha virt. eigenvalues -- 3.51001 3.53511 3.54874 3.55228 3.55955 Alpha virt. eigenvalues -- 3.57427 3.58087 3.58655 3.59615 3.61524 Alpha virt. eigenvalues -- 3.63535 3.64565 3.67185 3.68534 3.70097 Alpha virt. eigenvalues -- 3.71357 3.71451 3.73202 3.73478 3.74425 Alpha virt. eigenvalues -- 3.74673 3.76290 3.78341 3.79457 3.80525 Alpha virt. eigenvalues -- 3.82071 3.83284 3.84970 3.86365 3.86634 Alpha virt. eigenvalues -- 3.90088 3.90809 3.91687 3.94403 3.95227 Alpha virt. eigenvalues -- 3.95921 3.97550 3.98481 3.99850 4.00962 Alpha virt. eigenvalues -- 4.02185 4.03484 4.04735 4.06143 4.06794 Alpha virt. eigenvalues -- 4.08363 4.09391 4.10914 4.11613 4.13749 Alpha virt. eigenvalues -- 4.14718 4.16616 4.16945 4.17485 4.19927 Alpha virt. eigenvalues -- 4.21940 4.22381 4.25215 4.25752 4.26869 Alpha virt. eigenvalues -- 4.29155 4.29555 4.32052 4.33460 4.34331 Alpha virt. eigenvalues -- 4.37792 4.38004 4.38553 4.41552 4.43637 Alpha virt. eigenvalues -- 4.44456 4.46373 4.47083 4.48973 4.50670 Alpha virt. eigenvalues -- 4.52756 4.53372 4.54749 4.56900 4.56964 Alpha virt. eigenvalues -- 4.59245 4.60358 4.61120 4.63842 4.64592 Alpha virt. eigenvalues -- 4.65444 4.66666 4.69314 4.70420 4.72513 Alpha virt. eigenvalues -- 4.73467 4.74855 4.76240 4.76584 4.80647 Alpha virt. eigenvalues -- 4.82800 4.83814 4.88071 4.89673 4.91495 Alpha virt. eigenvalues -- 4.92332 4.93489 4.95644 4.97827 4.98813 Alpha virt. eigenvalues -- 4.99943 5.00965 5.02912 5.03867 5.05565 Alpha virt. eigenvalues -- 5.06686 5.07493 5.08309 5.10959 5.12977 Alpha virt. eigenvalues -- 5.14408 5.15757 5.16661 5.16819 5.18567 Alpha virt. eigenvalues -- 5.20797 5.22647 5.23768 5.25656 5.26637 Alpha virt. eigenvalues -- 5.28768 5.30293 5.32603 5.34307 5.34971 Alpha virt. eigenvalues -- 5.38957 5.40395 5.41875 5.45439 5.47681 Alpha virt. eigenvalues -- 5.51386 5.52952 5.54576 5.54845 5.58561 Alpha virt. eigenvalues -- 5.59436 5.65323 5.65783 5.69381 5.73103 Alpha virt. eigenvalues -- 5.73422 5.78148 5.81371 5.82839 5.88152 Alpha virt. eigenvalues -- 5.89758 5.93092 5.94917 5.96387 6.00639 Alpha virt. eigenvalues -- 6.02037 6.05122 6.09693 6.12557 6.16609 Alpha virt. eigenvalues -- 6.22855 6.26094 6.28559 6.31429 6.36140 Alpha virt. eigenvalues -- 6.41395 6.41861 6.45764 6.46606 6.49199 Alpha virt. eigenvalues -- 6.53460 6.55986 6.56516 6.57831 6.61660 Alpha virt. eigenvalues -- 6.62859 6.65420 6.67190 6.71451 6.73123 Alpha virt. eigenvalues -- 6.74206 6.75675 6.81336 6.82282 6.87246 Alpha virt. eigenvalues -- 6.90287 6.93060 6.95105 6.99420 7.01764 Alpha virt. eigenvalues -- 7.04025 7.05879 7.06679 7.08719 7.09833 Alpha virt. eigenvalues -- 7.12591 7.15946 7.18165 7.23323 7.25131 Alpha virt. eigenvalues -- 7.27594 7.33694 7.37332 7.43805 7.47711 Alpha virt. eigenvalues -- 7.56270 7.61285 7.62674 7.72549 7.82860 Alpha virt. eigenvalues -- 7.84786 7.98952 8.09463 8.22713 8.36871 Alpha virt. eigenvalues -- 8.45615 14.41367 15.00197 15.47070 15.53408 Alpha virt. eigenvalues -- 17.27575 17.68833 18.45051 18.67150 19.20098 Beta occ. eigenvalues -- -19.32547 -19.32152 -19.31664 -19.29571 -10.35985 Beta occ. eigenvalues -- -10.34941 -10.31126 -10.29792 -10.28440 -1.25010 Beta occ. eigenvalues -- -1.23332 -1.03533 -0.97499 -0.89955 -0.85028 Beta occ. eigenvalues -- -0.79086 -0.71664 -0.69099 -0.63281 -0.60743 Beta occ. eigenvalues -- -0.59436 -0.57052 -0.55997 -0.54555 -0.51506 Beta occ. eigenvalues -- -0.50234 -0.49000 -0.48370 -0.47625 -0.46518 Beta occ. eigenvalues -- -0.45185 -0.43102 -0.40666 -0.39727 -0.36183 Beta occ. eigenvalues -- -0.33281 Beta virt. eigenvalues -- -0.04300 0.02508 0.03428 0.03675 0.04363 Beta virt. eigenvalues -- 0.05312 0.05576 0.05761 0.06482 0.06782 Beta virt. eigenvalues -- 0.08405 0.08436 0.09618 0.10287 0.10407 Beta virt. eigenvalues -- 0.10827 0.11716 0.11933 0.12047 0.12821 Beta virt. eigenvalues -- 0.13034 0.13767 0.14255 0.14526 0.14990 Beta virt. eigenvalues -- 0.15144 0.15656 0.16325 0.16713 0.16924 Beta virt. eigenvalues -- 0.17349 0.18384 0.18996 0.19584 0.20077 Beta virt. eigenvalues -- 0.20490 0.20975 0.21278 0.22163 0.22826 Beta virt. eigenvalues -- 0.23136 0.23868 0.24354 0.24893 0.25419 Beta virt. eigenvalues -- 0.26457 0.26860 0.27213 0.27911 0.28097 Beta virt. eigenvalues -- 0.28271 0.29133 0.29696 0.30034 0.30207 Beta virt. eigenvalues -- 0.31075 0.31712 0.31876 0.32271 0.33065 Beta virt. eigenvalues -- 0.33613 0.33958 0.34092 0.34494 0.35577 Beta virt. eigenvalues -- 0.35868 0.36156 0.36929 0.37166 0.37802 Beta virt. eigenvalues -- 0.38011 0.38228 0.38471 0.39930 0.40450 Beta virt. eigenvalues -- 0.40756 0.41353 0.41667 0.41928 0.42104 Beta virt. eigenvalues -- 0.42976 0.43610 0.43895 0.44334 0.44861 Beta virt. eigenvalues -- 0.45021 0.45446 0.46685 0.46881 0.47775 Beta virt. eigenvalues -- 0.48095 0.48344 0.49036 0.49701 0.50345 Beta virt. eigenvalues -- 0.50654 0.50970 0.52021 0.52445 0.52830 Beta virt. eigenvalues -- 0.53592 0.54135 0.54964 0.55267 0.56007 Beta virt. eigenvalues -- 0.56351 0.56772 0.57360 0.57778 0.58422 Beta virt. eigenvalues -- 0.59073 0.59497 0.60740 0.61221 0.61598 Beta virt. eigenvalues -- 0.61982 0.62864 0.63016 0.64462 0.65143 Beta virt. eigenvalues -- 0.65397 0.66213 0.66966 0.68007 0.68655 Beta virt. eigenvalues -- 0.69741 0.69841 0.70648 0.72176 0.72805 Beta virt. eigenvalues -- 0.73375 0.74706 0.76150 0.76657 0.76827 Beta virt. eigenvalues -- 0.77294 0.77805 0.79012 0.79514 0.80001 Beta virt. eigenvalues -- 0.80566 0.81054 0.81471 0.82000 0.83247 Beta virt. eigenvalues -- 0.84094 0.84817 0.85117 0.85632 0.86695 Beta virt. eigenvalues -- 0.87088 0.87935 0.88783 0.89402 0.89522 Beta virt. eigenvalues -- 0.89931 0.90668 0.91323 0.91791 0.92456 Beta virt. eigenvalues -- 0.93262 0.93821 0.94216 0.94631 0.95584 Beta virt. eigenvalues -- 0.95973 0.96787 0.96823 0.97401 0.97916 Beta virt. eigenvalues -- 0.98570 0.98828 0.99996 1.01055 1.02188 Beta virt. eigenvalues -- 1.03259 1.03488 1.04334 1.04591 1.05637 Beta virt. eigenvalues -- 1.06180 1.06536 1.06832 1.07470 1.07878 Beta virt. eigenvalues -- 1.09550 1.10717 1.10724 1.11753 1.12213 Beta virt. eigenvalues -- 1.12606 1.13278 1.13798 1.14700 1.15098 Beta virt. eigenvalues -- 1.15586 1.16670 1.17440 1.18262 1.18748 Beta virt. eigenvalues -- 1.19344 1.20575 1.20974 1.21292 1.22095 Beta virt. eigenvalues -- 1.22402 1.24632 1.25296 1.25982 1.26286 Beta virt. eigenvalues -- 1.27150 1.27467 1.28451 1.30167 1.30421 Beta virt. eigenvalues -- 1.30719 1.31996 1.32213 1.34656 1.34714 Beta virt. eigenvalues -- 1.35828 1.36156 1.37455 1.38849 1.39325 Beta virt. eigenvalues -- 1.40402 1.41048 1.41486 1.42715 1.43625 Beta virt. eigenvalues -- 1.44399 1.45248 1.45625 1.46392 1.47493 Beta virt. eigenvalues -- 1.47918 1.48755 1.49424 1.51055 1.51397 Beta virt. eigenvalues -- 1.52136 1.52833 1.53061 1.54151 1.55046 Beta virt. eigenvalues -- 1.56162 1.56650 1.57147 1.57745 1.58050 Beta virt. eigenvalues -- 1.58219 1.59476 1.60532 1.60598 1.61416 Beta virt. eigenvalues -- 1.62150 1.63060 1.63997 1.65436 1.65826 Beta virt. eigenvalues -- 1.65996 1.66599 1.67144 1.68912 1.69587 Beta virt. eigenvalues -- 1.69910 1.70933 1.71059 1.72056 1.72893 Beta virt. eigenvalues -- 1.74203 1.75602 1.75924 1.76231 1.76608 Beta virt. eigenvalues -- 1.77507 1.78635 1.79237 1.79794 1.80479 Beta virt. eigenvalues -- 1.81510 1.83229 1.83538 1.84976 1.85987 Beta virt. eigenvalues -- 1.86374 1.86803 1.87937 1.89224 1.89731 Beta virt. eigenvalues -- 1.90465 1.92104 1.93070 1.93876 1.94128 Beta virt. eigenvalues -- 1.96559 1.96726 1.98258 1.99293 2.00452 Beta virt. eigenvalues -- 2.00660 2.03317 2.03734 2.04701 2.07370 Beta virt. eigenvalues -- 2.07590 2.07847 2.09160 2.10862 2.12105 Beta virt. eigenvalues -- 2.12900 2.14668 2.15341 2.16765 2.17222 Beta virt. eigenvalues -- 2.18169 2.19626 2.20453 2.20591 2.20833 Beta virt. eigenvalues -- 2.23393 2.23733 2.25985 2.26635 2.26879 Beta virt. eigenvalues -- 2.28855 2.29878 2.30824 2.31586 2.32593 Beta virt. eigenvalues -- 2.34902 2.35129 2.35759 2.37190 2.38209 Beta virt. eigenvalues -- 2.38821 2.40351 2.42256 2.44498 2.44937 Beta virt. eigenvalues -- 2.46184 2.47255 2.49309 2.50925 2.52735 Beta virt. eigenvalues -- 2.53488 2.57166 2.58096 2.60565 2.61362 Beta virt. eigenvalues -- 2.62925 2.63108 2.65925 2.67487 2.69998 Beta virt. eigenvalues -- 2.70485 2.70801 2.73235 2.74677 2.78057 Beta virt. eigenvalues -- 2.79446 2.79889 2.81488 2.82895 2.83903 Beta virt. eigenvalues -- 2.87614 2.88236 2.90090 2.91465 2.91941 Beta virt. eigenvalues -- 2.95761 2.97732 2.97920 3.00311 3.02614 Beta virt. eigenvalues -- 3.04185 3.05347 3.07946 3.09163 3.10650 Beta virt. eigenvalues -- 3.14771 3.14924 3.16420 3.18695 3.20723 Beta virt. eigenvalues -- 3.22255 3.23426 3.24274 3.27884 3.28999 Beta virt. eigenvalues -- 3.29284 3.30439 3.31193 3.34945 3.37019 Beta virt. eigenvalues -- 3.38304 3.38906 3.41322 3.43536 3.44460 Beta virt. eigenvalues -- 3.44791 3.45889 3.47247 3.47974 3.50071 Beta virt. eigenvalues -- 3.51074 3.51325 3.53743 3.55033 3.55642 Beta virt. eigenvalues -- 3.56202 3.57759 3.58421 3.59023 3.59949 Beta virt. eigenvalues -- 3.61840 3.63705 3.64761 3.67468 3.68917 Beta virt. eigenvalues -- 3.70499 3.71681 3.71790 3.73521 3.73635 Beta virt. eigenvalues -- 3.74560 3.74889 3.76540 3.78983 3.79964 Beta virt. eigenvalues -- 3.80705 3.82377 3.83466 3.85300 3.86627 Beta virt. eigenvalues -- 3.87244 3.90328 3.91069 3.92189 3.94586 Beta virt. eigenvalues -- 3.95525 3.96375 3.98037 3.98713 4.00118 Beta virt. eigenvalues -- 4.01204 4.02334 4.03638 4.05037 4.06710 Beta virt. eigenvalues -- 4.07138 4.08528 4.09640 4.11143 4.12166 Beta virt. eigenvalues -- 4.13934 4.15157 4.16804 4.17138 4.17889 Beta virt. eigenvalues -- 4.20221 4.22154 4.22702 4.25427 4.26162 Beta virt. eigenvalues -- 4.27146 4.29427 4.29878 4.32438 4.33808 Beta virt. eigenvalues -- 4.34584 4.38027 4.38236 4.39026 4.41909 Beta virt. eigenvalues -- 4.43896 4.44690 4.46434 4.47383 4.49313 Beta virt. eigenvalues -- 4.50836 4.52904 4.53608 4.54887 4.57080 Beta virt. eigenvalues -- 4.57156 4.59517 4.60644 4.61542 4.64054 Beta virt. eigenvalues -- 4.64734 4.65708 4.66964 4.69550 4.70698 Beta virt. eigenvalues -- 4.72824 4.74036 4.74965 4.76461 4.76775 Beta virt. eigenvalues -- 4.80923 4.83022 4.83971 4.88178 4.89878 Beta virt. eigenvalues -- 4.91688 4.92394 4.93887 4.96030 4.98066 Beta virt. eigenvalues -- 4.99211 5.00143 5.01229 5.03083 5.04074 Beta virt. eigenvalues -- 5.05701 5.06996 5.07663 5.08493 5.11253 Beta virt. eigenvalues -- 5.13149 5.14595 5.16023 5.16914 5.17095 Beta virt. eigenvalues -- 5.18810 5.21013 5.22939 5.24024 5.25993 Beta virt. eigenvalues -- 5.26885 5.29182 5.30589 5.32727 5.34517 Beta virt. eigenvalues -- 5.35134 5.39027 5.40634 5.42231 5.45668 Beta virt. eigenvalues -- 5.48101 5.51731 5.53065 5.54790 5.55213 Beta virt. eigenvalues -- 5.58865 5.59812 5.65659 5.66293 5.69609 Beta virt. eigenvalues -- 5.73392 5.73573 5.78794 5.81852 5.83672 Beta virt. eigenvalues -- 5.88595 5.90006 5.93182 5.95084 5.96717 Beta virt. eigenvalues -- 6.00825 6.02295 6.05311 6.09795 6.12747 Beta virt. eigenvalues -- 6.16848 6.23360 6.26255 6.28596 6.32259 Beta virt. eigenvalues -- 6.36877 6.41558 6.42396 6.46194 6.46981 Beta virt. eigenvalues -- 6.49671 6.53854 6.56201 6.56616 6.58189 Beta virt. eigenvalues -- 6.61884 6.62973 6.66642 6.67371 6.71750 Beta virt. eigenvalues -- 6.73536 6.75023 6.76391 6.81774 6.82605 Beta virt. eigenvalues -- 6.87295 6.90342 6.94415 6.95742 6.99663 Beta virt. eigenvalues -- 7.01928 7.04699 7.06618 7.07552 7.09076 Beta virt. eigenvalues -- 7.10606 7.13764 7.16755 7.18909 7.23816 Beta virt. eigenvalues -- 7.27337 7.27675 7.34079 7.38341 7.44464 Beta virt. eigenvalues -- 7.48599 7.57612 7.62184 7.63584 7.72611 Beta virt. eigenvalues -- 7.83057 7.85882 8.01041 8.11098 8.22838 Beta virt. eigenvalues -- 8.36909 8.46138 14.42695 15.00243 15.47362 Beta virt. eigenvalues -- 15.53441 17.27985 17.68914 18.45203 18.67647 Beta virt. eigenvalues -- 19.20191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.324095 0.353940 0.499639 0.346339 -0.392347 -0.187921 2 H 0.353940 0.362371 0.010017 -0.019823 -0.003268 0.005801 3 H 0.499639 0.010017 0.382485 -0.022523 -0.075558 -0.039331 4 H 0.346339 -0.019823 -0.022523 0.408890 0.007935 0.002092 5 C -0.392347 -0.003268 -0.075558 0.007935 6.070003 0.429995 6 H -0.187921 0.005801 -0.039331 0.002092 0.429995 0.679557 7 C 0.146259 0.023344 0.029342 -0.055938 -0.278925 -0.213257 8 H 0.002860 -0.007703 0.009916 -0.008881 -0.001616 -0.054318 9 C -0.070889 -0.000866 -0.009535 0.005770 0.079809 0.000997 10 H 0.003414 0.000230 0.001467 -0.000465 -0.054639 -0.012980 11 H -0.011252 -0.000623 -0.001580 -0.003203 0.022834 0.013203 12 C -0.006022 0.001818 0.001824 -0.010775 -0.043795 -0.000092 13 H -0.002896 -0.000456 -0.000219 0.002868 0.008981 0.004230 14 H 0.000046 -0.000253 0.000060 -0.002645 -0.001985 -0.000494 15 H 0.002851 0.000652 -0.000120 -0.000791 -0.008296 0.000413 16 O 0.093771 -0.006408 -0.004642 0.004114 -0.450044 -0.041635 17 O -0.024785 0.003500 0.002249 -0.003485 -0.018285 0.010529 18 H 0.000246 -0.000139 -0.000133 -0.000102 -0.008529 0.006147 19 O 0.005210 0.001224 -0.003441 0.005761 0.132566 0.079788 20 O -0.001202 -0.003394 0.001138 0.000131 0.069140 -0.057810 7 8 9 10 11 12 1 C 0.146259 0.002860 -0.070889 0.003414 -0.011252 -0.006022 2 H 0.023344 -0.007703 -0.000866 0.000230 -0.000623 0.001818 3 H 0.029342 0.009916 -0.009535 0.001467 -0.001580 0.001824 4 H -0.055938 -0.008881 0.005770 -0.000465 -0.003203 -0.010775 5 C -0.278925 -0.001616 0.079809 -0.054639 0.022834 -0.043795 6 H -0.213257 -0.054318 0.000997 -0.012980 0.013203 -0.000092 7 C 6.485302 0.212133 -0.156556 -0.289374 0.037593 0.004531 8 H 0.212133 0.564259 -0.043286 0.021480 -0.009795 0.012917 9 C -0.156556 -0.043286 6.303857 0.328356 0.181884 -0.108915 10 H -0.289374 0.021480 0.328356 0.921503 -0.116592 -0.090701 11 H 0.037593 -0.009795 0.181884 -0.116592 0.464656 -0.002907 12 C 0.004531 0.012917 -0.108915 -0.090701 -0.002907 5.946893 13 H -0.037172 -0.009215 0.018197 0.015594 -0.006267 0.280663 14 H 0.020989 0.001293 -0.036503 -0.042433 -0.004080 0.473852 15 H 0.016455 -0.014485 -0.008773 -0.029001 0.009896 0.418936 16 O 0.071110 0.009427 0.098836 0.031702 0.028837 0.006978 17 O 0.058862 -0.014112 -0.247093 -0.037267 0.016135 0.029543 18 H 0.015008 0.021703 0.002153 -0.002556 0.001223 -0.001555 19 O -0.511907 -0.035156 0.022637 0.067349 -0.013604 0.017155 20 O -0.136667 0.012698 -0.011433 -0.011512 -0.000324 0.002109 13 14 15 16 17 18 1 C -0.002896 0.000046 0.002851 0.093771 -0.024785 0.000246 2 H -0.000456 -0.000253 0.000652 -0.006408 0.003500 -0.000139 3 H -0.000219 0.000060 -0.000120 -0.004642 0.002249 -0.000133 4 H 0.002868 -0.002645 -0.000791 0.004114 -0.003485 -0.000102 5 C 0.008981 -0.001985 -0.008296 -0.450044 -0.018285 -0.008529 6 H 0.004230 -0.000494 0.000413 -0.041635 0.010529 0.006147 7 C -0.037172 0.020989 0.016455 0.071110 0.058862 0.015008 8 H -0.009215 0.001293 -0.014485 0.009427 -0.014112 0.021703 9 C 0.018197 -0.036503 -0.008773 0.098836 -0.247093 0.002153 10 H 0.015594 -0.042433 -0.029001 0.031702 -0.037267 -0.002556 11 H -0.006267 -0.004080 0.009896 0.028837 0.016135 0.001223 12 C 0.280663 0.473852 0.418936 0.006978 0.029543 -0.001555 13 H 0.425447 -0.043397 -0.021140 -0.001102 0.010558 -0.000266 14 H -0.043397 0.418679 0.027657 -0.000148 -0.002558 -0.000058 15 H -0.021140 0.027657 0.383087 0.000607 0.001574 -0.000053 16 O -0.001102 -0.000148 0.000607 8.989757 -0.283979 0.000766 17 O 0.010558 -0.002558 0.001574 -0.283979 9.008489 -0.000111 18 H -0.000266 -0.000058 -0.000053 0.000766 -0.000111 0.655764 19 O -0.001998 0.002037 -0.002002 -0.017131 0.009181 0.006584 20 O 0.000443 0.000219 -0.000155 -0.004986 -0.000039 0.157755 19 20 1 C 0.005210 -0.001202 2 H 0.001224 -0.003394 3 H -0.003441 0.001138 4 H 0.005761 0.000131 5 C 0.132566 0.069140 6 H 0.079788 -0.057810 7 C -0.511907 -0.136667 8 H -0.035156 0.012698 9 C 0.022637 -0.011433 10 H 0.067349 -0.011512 11 H -0.013604 -0.000324 12 C 0.017155 0.002109 13 H -0.001998 0.000443 14 H 0.002037 0.000219 15 H -0.002002 -0.000155 16 O -0.017131 -0.004986 17 O 0.009181 -0.000039 18 H 0.006584 0.157755 19 O 8.922405 -0.159863 20 O -0.159863 8.439440 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003801 -0.001779 0.002010 -0.003792 -0.000718 0.000023 2 H -0.001779 0.002357 -0.001300 0.000724 0.000760 -0.001356 3 H 0.002010 -0.001300 0.002283 -0.000481 -0.002502 0.000499 4 H -0.003792 0.000724 -0.000481 0.001857 0.001535 -0.000245 5 C -0.000718 0.000760 -0.002502 0.001535 0.051186 -0.006825 6 H 0.000023 -0.001356 0.000499 -0.000245 -0.006825 0.001619 7 C 0.010484 -0.003024 0.001581 -0.000834 -0.015394 0.015488 8 H 0.000254 0.000969 -0.000095 0.000789 -0.005013 -0.001856 9 C -0.017185 0.003649 -0.002002 0.006541 0.032452 -0.012818 10 H 0.000462 0.000225 -0.000075 0.000659 0.001543 -0.001268 11 H -0.000045 -0.000932 0.000894 -0.001540 -0.005279 0.001257 12 C 0.002354 -0.000316 0.000212 0.000111 -0.004036 -0.000114 13 H 0.000924 0.000027 0.000127 -0.001332 -0.001197 -0.000021 14 H 0.000199 -0.000024 0.000004 -0.000144 0.000081 0.000042 15 H -0.000123 -0.000075 -0.000003 0.000025 0.000203 0.000063 16 O -0.002764 0.000263 0.000516 0.000696 -0.008532 -0.000153 17 O 0.004939 -0.000309 -0.000871 -0.003252 0.001021 0.004083 18 H 0.000077 -0.000002 0.000002 0.000015 0.000272 -0.000162 19 O -0.000427 0.000240 -0.000049 -0.000077 -0.003404 -0.001262 20 O 0.000011 -0.000256 0.000054 -0.000095 0.000979 0.001424 7 8 9 10 11 12 1 C 0.010484 0.000254 -0.017185 0.000462 -0.000045 0.002354 2 H -0.003024 0.000969 0.003649 0.000225 -0.000932 -0.000316 3 H 0.001581 -0.000095 -0.002002 -0.000075 0.000894 0.000212 4 H -0.000834 0.000789 0.006541 0.000659 -0.001540 0.000111 5 C -0.015394 -0.005013 0.032452 0.001543 -0.005279 -0.004036 6 H 0.015488 -0.001856 -0.012818 -0.001268 0.001257 -0.000114 7 C 0.011476 0.004228 -0.108719 -0.005049 0.014900 0.016808 8 H 0.004228 0.024026 -0.000532 0.001067 -0.001758 0.003438 9 C -0.108719 -0.000532 0.828890 0.060504 -0.032583 -0.027352 10 H -0.005049 0.001067 0.060504 -0.065616 0.017528 0.001354 11 H 0.014900 -0.001758 -0.032583 0.017528 -0.119750 0.002298 12 C 0.016808 0.003438 -0.027352 0.001354 0.002298 -0.003405 13 H 0.001185 -0.000689 0.000332 -0.001706 0.003793 -0.000337 14 H 0.000727 -0.000057 -0.009747 -0.000420 0.001654 0.004439 15 H 0.002381 0.000395 -0.004683 0.003081 -0.002062 0.008509 16 O -0.021391 0.001800 0.044775 0.003331 -0.004304 -0.000585 17 O 0.036929 -0.001778 -0.150902 -0.009763 -0.007587 0.004514 18 H -0.000655 0.000374 0.000134 -0.000007 -0.000039 0.000051 19 O 0.003416 0.000730 -0.001228 0.002866 -0.000918 -0.000693 20 O 0.000106 -0.002127 -0.001340 -0.000407 0.000618 0.000032 13 14 15 16 17 18 1 C 0.000924 0.000199 -0.000123 -0.002764 0.004939 0.000077 2 H 0.000027 -0.000024 -0.000075 0.000263 -0.000309 -0.000002 3 H 0.000127 0.000004 -0.000003 0.000516 -0.000871 0.000002 4 H -0.001332 -0.000144 0.000025 0.000696 -0.003252 0.000015 5 C -0.001197 0.000081 0.000203 -0.008532 0.001021 0.000272 6 H -0.000021 0.000042 0.000063 -0.000153 0.004083 -0.000162 7 C 0.001185 0.000727 0.002381 -0.021391 0.036929 -0.000655 8 H -0.000689 -0.000057 0.000395 0.001800 -0.001778 0.000374 9 C 0.000332 -0.009747 -0.004683 0.044775 -0.150902 0.000134 10 H -0.001706 -0.000420 0.003081 0.003331 -0.009763 -0.000007 11 H 0.003793 0.001654 -0.002062 -0.004304 -0.007587 -0.000039 12 C -0.000337 0.004439 0.008509 -0.000585 0.004514 0.000051 13 H 0.000680 0.000246 0.002417 0.000146 0.000068 0.000011 14 H 0.000246 0.002291 0.001098 -0.000308 0.001013 -0.000001 15 H 0.002417 0.001098 0.004841 -0.000473 0.001490 -0.000014 16 O 0.000146 -0.000308 -0.000473 0.105572 -0.047032 0.000059 17 O 0.000068 0.001013 0.001490 -0.047032 0.552706 -0.000072 18 H 0.000011 -0.000001 -0.000014 0.000059 -0.000072 -0.000248 19 O -0.000006 -0.000066 0.000074 0.002148 -0.000516 0.000060 20 O 0.000027 -0.000002 0.000026 -0.000926 0.000460 0.000082 19 20 1 C -0.000427 0.000011 2 H 0.000240 -0.000256 3 H -0.000049 0.000054 4 H -0.000077 -0.000095 5 C -0.003404 0.000979 6 H -0.001262 0.001424 7 C 0.003416 0.000106 8 H 0.000730 -0.002127 9 C -0.001228 -0.001340 10 H 0.002866 -0.000407 11 H -0.000918 0.000618 12 C -0.000693 0.000032 13 H -0.000006 0.000027 14 H -0.000066 -0.000002 15 H 0.000074 0.000026 16 O 0.002148 -0.000926 17 O -0.000516 0.000460 18 H 0.000060 0.000082 19 O 0.001304 -0.000145 20 O -0.000145 0.003837 Mulliken charges and spin densities: 1 2 1 C -1.081355 -0.001296 2 H 0.280036 -0.000156 3 H 0.218945 0.000805 4 H 0.344732 0.001161 5 C 0.516027 0.037132 6 H 0.375088 -0.001581 7 C 0.558867 -0.035358 8 H 0.329884 0.024164 9 C -0.348647 0.608186 10 H 0.296426 0.008310 11 H 0.393968 -0.133854 12 C -0.932458 0.007281 13 H 0.357148 0.004692 14 H 0.189719 0.001024 15 H 0.222687 0.017170 16 O -0.525830 0.072838 17 O -0.518905 0.385141 18 H 0.146151 -0.000064 19 O -0.526795 0.002047 20 O -0.295689 0.002359 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.237642 0.000513 5 C 0.891114 0.035551 7 C 0.888752 -0.011194 9 C -0.052221 0.616497 12 C -0.162903 0.030166 16 O -0.525830 0.072838 17 O -0.124937 0.251286 19 O -0.526795 0.002047 20 O -0.149538 0.002295 APT charges: 1 1 C -0.011759 2 H 0.005648 3 H 0.002916 4 H 0.010780 5 C 0.373193 6 H 0.018744 7 C 0.263570 8 H -0.027405 9 C 0.279916 10 H -0.007146 11 H -0.172012 12 C -0.016159 13 H 0.004269 14 H 0.003583 15 H -0.020712 16 O -0.398482 17 O 0.046333 18 H 0.251648 19 O -0.290759 20 O -0.316166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007584 5 C 0.391937 7 C 0.236165 9 C 0.272770 12 C -0.029019 16 O -0.398482 17 O -0.125679 19 O -0.290759 20 O -0.064518 Electronic spatial extent (au): = 1266.3124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0127 Y= 2.7298 Z= 3.3572 Tot= 4.4439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3447 YY= -52.3996 ZZ= -56.8278 XY= 0.1954 XZ= -0.8440 YZ= -2.7714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8460 YY= 1.7911 ZZ= -2.6371 XY= 0.1954 XZ= -0.8440 YZ= -2.7714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.0850 YYY= -2.5033 ZZZ= -4.0294 XYY= -4.1487 XXY= 15.2236 XXZ= 9.6016 XZZ= -5.4584 YZZ= 2.3527 YYZ= 1.2681 XYZ= -5.8565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -601.0403 YYYY= -569.0454 ZZZZ= -299.6208 XXXY= -43.0561 XXXZ= -27.6773 YYYX= -6.1261 YYYZ= -2.1448 ZZZX= -4.9983 ZZZY= 0.3979 XXYY= -203.7915 XXZZ= -171.6819 YYZZ= -147.5081 XXYZ= 2.5230 YYXZ= -3.5012 ZZXY= -0.9555 N-N= 5.157266454503D+02 E-N=-2.198536397277D+03 KE= 4.949833904912D+02 Exact polarizability: 90.181 1.063 98.659 -3.202 1.770 76.180 Approx polarizability: 96.054 1.892 100.699 -6.386 2.873 85.195 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00090 -1.01344 -0.36162 -0.33805 2 H(1) -0.00014 -0.64302 -0.22944 -0.21449 3 H(1) 0.00037 1.65829 0.59172 0.55315 4 H(1) -0.00008 -0.34910 -0.12457 -0.11645 5 C(13) 0.00141 1.58172 0.56440 0.52760 6 H(1) -0.00022 -0.97992 -0.34966 -0.32687 7 C(13) 0.00340 3.81962 1.36293 1.27409 8 H(1) 0.01136 50.78866 18.12266 16.94127 9 C(13) 0.08199 92.17790 32.89137 30.74724 10 H(1) -0.00370 -16.55177 -5.90608 -5.52108 11 H(1) -0.02492 -111.37329 -39.74076 -37.15013 12 C(13) -0.00760 -8.54029 -3.04739 -2.84874 13 H(1) 0.00368 16.45891 5.87295 5.49010 14 H(1) 0.00205 9.17337 3.27329 3.05991 15 H(1) 0.01632 72.93072 26.02349 24.32707 16 O(17) 0.02293 -13.89720 -4.95887 -4.63561 17 O(17) 0.02968 -17.99316 -6.42041 -6.00187 18 H(1) -0.00006 -0.27602 -0.09849 -0.09207 19 O(17) 0.00698 -4.22958 -1.50922 -1.41083 20 O(17) 0.00024 -0.14563 -0.05197 -0.04858 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004175 -0.002680 0.006855 2 Atom -0.002434 -0.000915 0.003348 3 Atom -0.003132 0.000898 0.002234 4 Atom -0.004306 -0.002408 0.006715 5 Atom -0.019486 0.044350 -0.024864 6 Atom 0.003575 0.000491 -0.004066 7 Atom 0.005022 0.002412 -0.007434 8 Atom 0.000127 -0.005352 0.005225 9 Atom 0.090590 0.114214 -0.204804 10 Atom -0.020055 -0.009359 0.029414 11 Atom -0.042907 0.131210 -0.088303 12 Atom -0.010345 0.009910 0.000435 13 Atom -0.001728 -0.005575 0.007303 14 Atom 0.002294 0.004505 -0.006798 15 Atom -0.002903 0.003219 -0.000316 16 Atom -0.165902 0.347642 -0.181740 17 Atom -0.407840 1.299992 -0.892151 18 Atom 0.003303 -0.001349 -0.001954 19 Atom 0.008996 -0.007486 -0.001510 20 Atom 0.012927 -0.001943 -0.010985 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001150 0.001646 -0.005353 2 Atom -0.000099 -0.001003 -0.002386 3 Atom -0.000290 -0.000015 -0.003878 4 Atom -0.001808 0.002803 -0.003108 5 Atom -0.018342 -0.011325 0.010807 6 Atom 0.005215 -0.004352 -0.002021 7 Atom -0.011926 -0.017152 0.009389 8 Atom 0.001213 -0.006385 -0.001285 9 Atom -0.452325 -0.253300 0.258953 10 Atom -0.028802 0.011993 -0.020802 11 Atom -0.124880 -0.047701 0.078948 12 Atom 0.000993 0.002993 0.019130 13 Atom 0.001279 0.007887 0.003938 14 Atom 0.008874 0.002244 0.003001 15 Atom -0.000234 0.000560 0.007862 16 Atom -0.240795 0.025046 -0.099260 17 Atom -1.039456 -0.078275 0.179873 18 Atom -0.000109 -0.000851 0.000215 19 Atom 0.004674 0.011774 -0.003980 20 Atom 0.011024 0.005694 0.005075 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 -0.705 -0.252 -0.235 0.4196 0.8499 0.3187 1 C(13) Bbb -0.0043 -0.575 -0.205 -0.192 0.8965 -0.3329 -0.2924 Bcc 0.0095 1.280 0.457 0.427 0.1425 -0.4084 0.9016 Baa -0.0028 -1.512 -0.539 -0.504 0.8575 0.4177 0.3004 2 H(1) Bbb -0.0017 -0.904 -0.322 -0.301 -0.4990 0.8175 0.2875 Bcc 0.0045 2.415 0.862 0.806 -0.1255 -0.3964 0.9094 Baa -0.0032 -1.707 -0.609 -0.570 0.9630 0.2181 0.1584 3 H(1) Bbb -0.0023 -1.229 -0.439 -0.410 -0.2688 0.7328 0.6252 Bcc 0.0055 2.937 1.048 0.980 0.0203 -0.6446 0.7643 Baa -0.0055 -2.922 -1.043 -0.975 0.8971 0.4311 -0.0963 4 H(1) Bbb -0.0030 -1.604 -0.572 -0.535 -0.3678 0.8497 0.3777 Bcc 0.0085 4.526 1.615 1.510 0.2447 -0.3034 0.9209 Baa -0.0340 -4.557 -1.626 -1.520 0.6532 0.0487 0.7557 5 C(13) Bbb -0.0177 -2.369 -0.845 -0.790 0.7067 0.3191 -0.6314 Bcc 0.0516 6.925 2.471 2.310 -0.2719 0.9465 0.1740 Baa -0.0061 -3.234 -1.154 -1.079 0.4459 -0.0799 0.8915 6 H(1) Bbb -0.0031 -1.648 -0.588 -0.550 -0.4565 0.8364 0.3033 Bcc 0.0091 4.882 1.742 1.628 0.7699 0.5422 -0.3365 Baa -0.0195 -2.617 -0.934 -0.873 0.5546 -0.0540 0.8304 7 C(13) Bbb -0.0071 -0.947 -0.338 -0.316 0.4682 0.8452 -0.2578 Bcc 0.0266 3.564 1.272 1.189 0.6879 -0.5318 -0.4940 Baa -0.0056 -2.993 -1.068 -0.998 -0.2251 0.9742 -0.0171 8 H(1) Bbb -0.0041 -2.211 -0.789 -0.737 0.7979 0.1944 0.5705 Bcc 0.0098 5.204 1.857 1.736 -0.5591 -0.1148 0.8211 Baa -0.3506 -47.054 -16.790 -15.695 0.7150 0.3629 0.5975 9 C(13) Bbb -0.3493 -46.869 -16.724 -15.634 -0.2623 -0.6530 0.7105 Bcc 0.6999 93.922 33.514 31.329 -0.6480 0.6648 0.3717 Baa -0.0443 -23.616 -8.427 -7.877 0.7509 0.6574 0.0634 10 H(1) Bbb -0.0027 -1.417 -0.506 -0.473 -0.5604 0.5833 0.5879 Bcc 0.0469 25.033 8.932 8.350 0.3495 -0.4770 0.8064 Baa -0.1184 -63.190 -22.548 -21.078 0.5323 -0.0015 0.8466 11 H(1) Bbb -0.1051 -56.095 -20.016 -18.711 0.7183 0.5301 -0.4507 Bcc 0.2236 119.284 42.564 39.789 -0.4481 0.8480 0.2832 Baa -0.0152 -2.038 -0.727 -0.680 -0.3499 -0.5591 0.7517 12 C(13) Bbb -0.0099 -1.327 -0.473 -0.443 0.9339 -0.2716 0.2326 Bcc 0.0251 3.365 1.201 1.122 0.0741 0.7833 0.6172 Baa -0.0072 -3.862 -1.378 -1.288 0.5040 0.7248 -0.4697 13 H(1) Bbb -0.0055 -2.952 -1.053 -0.985 0.7172 -0.6542 -0.2400 Bcc 0.0128 6.814 2.431 2.273 0.4812 0.2159 0.8496 Baa -0.0075 -4.026 -1.437 -1.343 -0.0100 -0.2347 0.9720 14 H(1) Bbb -0.0055 -2.934 -1.047 -0.979 0.7614 -0.6320 -0.1447 Bcc 0.0130 6.960 2.484 2.322 0.6483 0.7386 0.1850 Baa -0.0067 -3.573 -1.275 -1.192 -0.1520 -0.6163 0.7727 15 H(1) Bbb -0.0028 -1.502 -0.536 -0.501 0.9883 -0.1055 0.1103 Bcc 0.0095 5.075 1.811 1.693 0.0135 0.7804 0.6251 Baa -0.2637 19.084 6.810 6.366 0.9020 0.3865 0.1923 16 O(17) Bbb -0.1952 14.127 5.041 4.712 -0.2374 0.0718 0.9688 Bcc 0.4590 -33.211 -11.851 -11.078 -0.3606 0.9195 -0.1565 Baa -0.9099 65.837 23.492 21.961 -0.4197 -0.2680 0.8672 17 O(17) Bbb -0.8957 64.812 23.127 21.619 0.8014 0.3390 0.4927 Bcc 1.8056 -130.649 -46.619 -43.580 -0.4261 0.9018 0.0725 Baa -0.0021 -1.140 -0.407 -0.380 0.1453 -0.2409 0.9596 18 H(1) Bbb -0.0013 -0.696 -0.248 -0.232 0.0662 0.9701 0.2335 Bcc 0.0034 1.836 0.655 0.613 0.9872 -0.0296 -0.1569 Baa -0.0143 1.035 0.369 0.345 -0.4405 0.6584 0.6103 19 O(17) Bbb -0.0025 0.179 0.064 0.060 0.3012 0.7488 -0.5904 Bcc 0.0168 -1.213 -0.433 -0.405 0.8457 0.0763 0.5281 Baa -0.0133 0.962 0.343 0.321 -0.0457 -0.3705 0.9277 20 O(17) Bbb -0.0072 0.524 0.187 0.175 -0.5209 0.8012 0.2944 Bcc 0.0205 -1.486 -0.530 -0.496 0.8524 0.4698 0.2296 --------------------------------------------------------------------------------- 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 ----1852.6362 -7.7810 -3.3735 0.0004 0.0007 0.0011 Low frequencies --- 6.8430 66.9077 128.4038 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 26.9908495 14.3148160 59.3821606 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 -- -1852.6362 66.8885 128.4026 Red. masses -- 1.1112 3.5992 2.6795 Frc consts -- 2.2470 0.0095 0.0260 IR Inten -- 824.7148 0.3907 1.6733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 0.14 0.03 0.09 -0.01 -0.05 2 1 0.00 0.00 0.00 0.30 0.34 0.08 0.11 -0.18 0.00 3 1 0.00 0.00 0.00 0.02 0.10 0.15 0.23 0.03 -0.17 4 1 0.00 0.00 0.00 0.21 0.03 -0.19 0.01 0.11 -0.03 5 6 0.00 0.00 0.01 0.02 0.06 0.11 -0.01 -0.02 0.03 6 1 0.00 -0.01 -0.01 0.03 0.04 0.24 -0.02 0.00 0.10 7 6 0.00 0.01 0.00 -0.03 0.04 0.04 0.04 0.00 0.06 8 1 -0.01 -0.02 0.00 -0.11 0.06 0.01 0.05 -0.01 0.07 9 6 0.04 -0.05 -0.03 -0.02 0.04 0.06 0.07 -0.05 0.06 10 1 -0.08 0.07 0.07 -0.05 0.18 0.16 0.14 -0.20 -0.06 11 1 -0.43 0.84 0.28 -0.13 0.03 -0.09 0.10 -0.10 0.16 12 6 -0.01 0.01 0.01 0.12 -0.13 0.10 -0.11 0.17 0.03 13 1 0.01 0.00 -0.01 0.13 -0.24 0.01 -0.31 0.38 0.30 14 1 0.00 -0.01 0.00 0.12 -0.14 0.09 0.02 0.02 0.08 15 1 0.01 0.00 0.01 0.22 -0.13 0.22 -0.22 0.31 -0.33 16 8 0.02 0.02 0.00 -0.11 0.00 0.07 -0.12 -0.01 -0.02 17 8 -0.01 -0.05 0.00 -0.15 0.02 -0.12 -0.05 -0.13 -0.03 18 1 0.00 0.00 0.00 -0.07 -0.14 -0.24 0.03 -0.07 -0.01 19 8 0.00 0.00 0.00 0.03 -0.03 -0.06 0.06 0.07 0.05 20 8 0.00 0.00 0.00 0.01 -0.10 -0.17 0.04 -0.03 -0.10 4 5 6 A A A Frequencies -- 133.0970 175.0588 197.0966 Red. masses -- 3.9799 1.1606 1.2815 Frc consts -- 0.0415 0.0210 0.0293 IR Inten -- 3.7126 0.1349 90.0746 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.03 0.03 -0.02 0.00 0.03 0.06 0.00 2 1 0.22 0.18 0.00 0.01 -0.13 0.01 0.02 0.01 0.00 3 1 0.13 0.06 0.05 0.12 0.01 -0.07 0.12 0.08 -0.01 4 1 0.15 0.06 -0.17 -0.03 0.06 0.05 -0.02 0.13 0.00 5 6 0.06 -0.03 0.01 0.00 -0.02 0.02 0.01 -0.01 -0.01 6 1 0.09 -0.08 0.07 0.00 -0.02 0.03 0.03 -0.03 0.01 7 6 -0.02 -0.06 -0.06 0.01 -0.02 0.02 -0.01 -0.02 -0.01 8 1 -0.12 -0.04 -0.09 0.00 -0.02 0.02 0.01 -0.03 0.00 9 6 0.00 -0.04 0.02 0.00 -0.01 0.02 -0.01 -0.02 0.00 10 1 0.07 -0.02 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.01 11 1 0.03 -0.03 0.03 0.00 -0.02 0.01 -0.01 -0.01 -0.01 12 6 -0.14 -0.03 0.15 -0.03 0.04 -0.01 -0.01 -0.04 0.01 13 1 -0.31 0.00 0.26 0.43 0.00 -0.31 -0.03 -0.05 0.02 14 1 -0.02 -0.06 0.29 -0.38 0.47 -0.12 0.01 -0.05 0.03 15 1 -0.22 0.00 0.00 -0.16 -0.31 0.39 0.00 -0.03 0.01 16 8 0.02 -0.05 -0.01 -0.02 -0.02 0.01 0.03 -0.02 0.00 17 8 0.01 -0.02 -0.06 -0.02 -0.02 0.00 0.02 0.00 0.00 18 1 -0.03 0.44 -0.26 0.01 0.07 -0.05 0.42 0.06 0.87 19 8 0.03 -0.15 -0.14 0.03 0.00 0.00 -0.03 0.03 0.01 20 8 -0.09 0.25 0.13 -0.01 0.04 -0.04 -0.06 0.02 -0.07 7 8 9 A A A Frequencies -- 200.2345 224.0450 249.2099 Red. masses -- 1.1446 3.2611 2.9732 Frc consts -- 0.0270 0.0964 0.1088 IR Inten -- 4.4933 1.5348 14.8824 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.01 0.08 -0.20 0.01 0.10 0.09 -0.07 2 1 -0.14 -0.45 -0.02 0.19 -0.18 0.07 0.25 0.38 -0.04 3 1 0.47 0.18 -0.29 -0.07 -0.24 -0.07 -0.02 0.05 0.13 4 1 -0.23 0.42 0.27 0.16 -0.32 -0.05 0.17 -0.01 -0.35 5 6 0.00 0.00 0.00 0.04 -0.05 0.08 0.01 -0.05 -0.05 6 1 0.02 -0.03 0.01 0.03 -0.05 0.05 0.06 -0.12 -0.03 7 6 -0.02 -0.01 0.01 -0.01 -0.05 0.11 -0.05 -0.04 0.04 8 1 -0.03 -0.02 0.01 -0.07 -0.05 0.10 0.06 -0.12 0.08 9 6 -0.01 -0.01 0.01 -0.09 0.02 0.05 -0.03 -0.08 0.01 10 1 -0.02 0.01 0.03 -0.22 -0.01 0.09 -0.03 -0.11 -0.02 11 1 -0.02 0.00 0.00 -0.11 0.09 -0.01 0.02 -0.04 0.05 12 6 0.05 -0.05 -0.01 0.06 0.06 -0.14 -0.01 -0.07 -0.03 13 1 0.01 -0.05 0.01 -0.01 0.15 -0.03 0.03 -0.06 -0.05 14 1 0.10 -0.15 -0.04 0.13 -0.21 -0.29 -0.04 -0.06 -0.07 15 1 0.13 0.03 -0.05 0.23 0.29 -0.30 0.00 -0.07 -0.01 16 8 0.00 0.01 0.00 0.02 0.03 0.05 0.08 -0.04 -0.02 17 8 0.00 0.01 0.02 -0.03 0.12 0.03 0.09 -0.03 0.07 18 1 -0.12 0.01 -0.21 0.03 0.20 -0.05 -0.41 -0.06 -0.48 19 8 -0.02 -0.01 0.00 0.05 -0.07 0.00 -0.08 0.18 0.14 20 8 -0.03 0.01 0.00 -0.13 0.10 -0.12 -0.11 0.02 -0.06 10 11 12 A A A Frequencies -- 276.8465 340.5139 402.3553 Red. masses -- 4.7444 2.7933 4.9705 Frc consts -- 0.2142 0.1908 0.4741 IR Inten -- 2.0939 2.8112 3.3633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.19 -0.09 0.14 0.00 -0.01 -0.02 0.16 2 1 -0.40 -0.02 0.05 -0.15 0.39 -0.08 -0.15 -0.01 0.08 3 1 0.00 0.06 0.30 -0.08 0.13 0.31 -0.11 -0.05 0.18 4 1 -0.22 0.15 0.41 -0.10 0.15 -0.10 0.04 -0.10 0.34 5 6 0.07 -0.08 -0.01 -0.04 -0.06 -0.07 0.09 0.10 0.09 6 1 0.07 -0.10 -0.09 0.00 -0.11 -0.11 0.11 0.06 0.03 7 6 0.05 -0.07 0.04 -0.03 -0.08 0.06 0.02 0.02 0.08 8 1 0.11 -0.15 0.07 -0.13 -0.17 0.06 0.08 0.19 0.05 9 6 -0.02 -0.01 0.03 0.05 -0.06 0.19 0.07 -0.18 -0.09 10 1 -0.14 0.04 0.10 0.09 -0.15 0.12 0.19 -0.34 -0.23 11 1 -0.12 0.04 -0.14 0.08 -0.02 0.19 0.27 -0.06 0.02 12 6 -0.05 0.03 0.01 0.14 0.11 -0.02 -0.08 -0.14 -0.04 13 1 -0.12 0.09 0.10 0.32 0.28 0.00 -0.10 -0.15 -0.03 14 1 0.01 -0.04 0.03 0.01 0.04 -0.27 -0.07 -0.02 0.08 15 1 -0.07 0.09 -0.11 0.20 0.19 -0.06 -0.21 -0.24 -0.03 16 8 0.14 -0.18 0.04 -0.03 0.05 -0.11 -0.07 0.31 -0.06 17 8 -0.05 0.09 -0.32 0.02 -0.02 -0.02 0.13 -0.04 -0.14 18 1 -0.11 0.02 -0.20 0.05 0.04 0.06 -0.08 0.04 -0.06 19 8 0.05 0.10 0.10 0.01 -0.11 -0.02 0.00 -0.06 0.07 20 8 0.00 0.05 -0.05 -0.04 -0.01 0.02 -0.13 -0.01 -0.05 13 14 15 A A A Frequencies -- 424.7382 523.5664 587.0625 Red. masses -- 5.0297 4.1372 4.1993 Frc consts -- 0.5346 0.6682 0.8527 IR Inten -- 2.8573 4.5579 13.2051 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 -0.02 0.00 0.03 0.04 -0.15 0.09 -0.23 2 1 0.09 -0.26 0.05 -0.22 0.15 -0.11 0.11 0.00 -0.07 3 1 -0.09 -0.13 -0.29 0.02 0.03 0.27 -0.08 0.12 -0.43 4 1 0.10 -0.21 0.08 -0.03 0.07 0.17 -0.17 0.13 -0.45 5 6 0.04 0.12 0.02 0.09 -0.04 -0.07 -0.15 0.14 0.00 6 1 0.02 0.15 0.01 0.01 0.08 0.04 -0.22 0.22 -0.14 7 6 -0.06 0.14 -0.07 0.18 -0.02 -0.02 0.07 0.04 0.14 8 1 -0.08 0.13 -0.08 0.37 -0.03 0.02 0.17 0.13 0.14 9 6 0.14 0.09 0.04 0.02 0.21 -0.15 0.06 -0.05 -0.04 10 1 0.35 0.09 -0.05 -0.17 0.39 0.03 -0.02 -0.09 -0.03 11 1 0.13 -0.06 0.13 -0.04 0.01 -0.21 0.00 0.00 -0.09 12 6 0.14 0.16 0.09 0.03 0.06 0.05 -0.02 -0.04 -0.01 13 1 0.22 0.19 0.07 -0.14 -0.13 0.01 -0.08 -0.03 0.03 14 1 0.09 0.20 0.05 0.17 0.09 0.27 0.00 0.04 0.09 15 1 0.12 0.13 0.10 0.03 0.03 0.11 -0.14 -0.11 -0.05 16 8 0.09 -0.09 0.10 -0.07 -0.04 -0.13 0.07 -0.05 0.14 17 8 0.08 -0.12 -0.14 -0.05 -0.07 0.11 0.03 0.05 -0.05 18 1 -0.22 -0.07 0.02 -0.07 0.09 -0.12 0.07 0.10 -0.06 19 8 -0.21 -0.03 -0.03 0.05 -0.12 0.15 0.13 -0.16 0.12 20 8 -0.23 -0.07 0.02 -0.17 -0.01 -0.05 -0.06 -0.01 -0.04 16 17 18 A A A Frequencies -- 601.7325 730.7925 771.3138 Red. masses -- 4.2181 2.2290 1.3896 Frc consts -- 0.8999 0.7014 0.4871 IR Inten -- 6.5441 0.7318 4.3717 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.02 0.03 -0.04 0.00 0.03 -0.02 2 1 0.11 0.02 0.08 -0.27 -0.02 -0.19 -0.08 -0.05 -0.05 3 1 0.13 0.01 0.08 -0.23 -0.04 -0.05 -0.17 -0.02 -0.13 4 1 -0.04 0.07 -0.13 0.15 -0.16 0.38 0.09 -0.10 0.15 5 6 -0.07 -0.12 0.04 0.15 0.13 -0.09 0.05 0.09 -0.01 6 1 -0.06 -0.14 0.04 0.12 0.19 0.11 0.05 0.09 0.09 7 6 0.07 -0.09 -0.13 -0.01 0.08 0.03 0.04 -0.06 -0.04 8 1 0.19 0.05 -0.15 -0.04 -0.04 0.06 0.02 -0.08 -0.03 9 6 0.26 -0.12 -0.09 -0.01 -0.06 0.07 0.05 -0.09 0.04 10 1 0.52 -0.27 -0.28 0.32 -0.39 -0.26 -0.28 0.35 0.42 11 1 0.05 0.05 0.01 -0.08 -0.01 0.35 -0.06 -0.02 -0.42 12 6 0.06 0.01 0.01 -0.03 -0.04 -0.02 0.01 -0.03 0.00 13 1 0.04 0.13 0.12 0.01 -0.05 -0.05 0.10 0.28 0.17 14 1 0.05 0.18 0.14 -0.05 -0.09 -0.09 -0.13 0.08 -0.10 15 1 -0.20 -0.12 -0.11 0.02 -0.03 0.02 -0.24 -0.06 -0.27 16 8 -0.02 0.00 0.03 0.00 -0.11 -0.05 -0.02 0.00 0.01 17 8 -0.15 0.26 0.06 -0.10 0.06 0.06 -0.01 0.00 0.03 18 1 -0.09 -0.04 -0.01 0.02 0.02 0.00 -0.03 -0.02 0.00 19 8 -0.06 0.02 0.00 0.02 -0.02 0.01 -0.02 0.02 -0.02 20 8 -0.08 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 845.5518 910.4577 944.2263 Red. masses -- 2.9710 2.5856 1.8682 Frc consts -- 1.2515 1.2628 0.9814 IR Inten -- 15.1799 7.5894 4.6548 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.06 0.00 0.04 0.16 0.00 -0.06 0.01 2 1 0.05 0.07 0.05 0.45 -0.23 0.47 0.06 0.12 0.01 3 1 0.23 -0.01 0.27 -0.06 0.03 -0.33 0.27 0.01 0.23 4 1 -0.07 0.11 -0.05 0.11 -0.12 -0.08 -0.14 0.16 -0.19 5 6 -0.05 -0.05 0.00 -0.14 0.12 0.05 0.02 -0.03 -0.03 6 1 -0.08 -0.01 -0.07 -0.21 0.24 0.12 -0.13 0.18 -0.20 7 6 -0.09 0.24 0.19 0.05 -0.05 -0.07 0.11 0.11 -0.07 8 1 -0.19 0.38 0.12 0.12 -0.05 -0.05 0.21 0.16 -0.07 9 6 0.07 -0.03 -0.03 -0.02 0.00 0.03 -0.01 0.02 0.09 10 1 -0.06 0.18 0.14 0.03 -0.03 0.00 0.18 0.19 0.11 11 1 -0.14 -0.04 -0.28 0.00 0.06 0.15 0.02 -0.01 0.14 12 6 0.03 -0.04 -0.03 -0.04 -0.01 0.01 -0.10 -0.10 0.00 13 1 -0.05 0.14 0.14 0.06 -0.02 -0.05 0.20 0.16 0.01 14 1 -0.01 0.21 0.15 -0.07 -0.14 -0.16 -0.30 -0.25 -0.43 15 1 -0.34 -0.20 -0.23 0.13 0.10 0.05 0.05 0.10 -0.13 16 8 0.02 -0.11 -0.15 -0.01 -0.09 -0.18 0.02 0.03 0.03 17 8 0.03 0.04 0.03 0.07 0.04 0.00 -0.03 -0.02 0.00 18 1 0.01 -0.01 0.04 0.01 0.02 -0.02 0.00 0.02 0.00 19 8 -0.01 -0.02 -0.04 0.02 -0.01 0.03 0.03 0.02 -0.02 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.03 0.02 22 23 24 A A A Frequencies -- 981.0630 1015.6642 1035.6333 Red. masses -- 3.4647 2.3016 2.9618 Frc consts -- 1.9647 1.3989 1.8716 IR Inten -- 22.6136 7.8841 1.8417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.02 0.12 -0.01 0.07 0.03 2 1 0.03 0.01 0.02 0.36 -0.05 0.33 0.09 -0.17 0.12 3 1 0.03 0.02 0.00 0.18 0.04 -0.05 -0.24 0.00 -0.30 4 1 -0.02 0.03 -0.05 -0.02 0.01 -0.22 0.15 -0.17 0.08 5 6 0.01 0.03 0.00 0.02 0.07 -0.14 -0.02 -0.04 0.00 6 1 -0.09 0.18 -0.01 -0.04 0.16 -0.51 0.21 -0.39 -0.06 7 6 0.17 -0.04 0.13 0.01 -0.01 0.02 -0.17 -0.01 -0.02 8 1 -0.09 -0.17 0.10 -0.07 -0.32 0.10 -0.16 -0.02 -0.01 9 6 0.02 -0.02 0.05 -0.01 0.00 0.02 0.00 0.08 -0.03 10 1 -0.42 -0.34 0.05 -0.05 -0.14 -0.04 0.34 0.27 -0.06 11 1 0.01 0.03 -0.05 -0.01 -0.10 -0.09 0.01 -0.08 0.09 12 6 -0.02 0.05 -0.06 0.04 0.00 -0.03 0.02 -0.05 -0.02 13 1 -0.29 -0.35 -0.19 -0.12 -0.02 0.04 0.04 0.15 0.12 14 1 0.22 0.02 0.27 0.10 0.16 0.19 -0.09 0.11 -0.03 15 1 0.05 -0.07 0.21 -0.16 -0.14 -0.04 -0.18 -0.09 -0.20 16 8 -0.01 -0.01 -0.01 0.11 0.08 0.01 0.07 0.05 -0.02 17 8 0.01 0.00 0.00 -0.15 -0.08 0.03 -0.07 -0.05 0.00 18 1 -0.05 -0.02 0.09 -0.01 -0.02 -0.01 0.12 0.12 0.01 19 8 0.07 0.15 -0.22 -0.06 -0.03 0.02 0.22 0.07 0.00 20 8 -0.15 -0.11 0.11 0.04 0.03 -0.02 -0.11 -0.09 0.07 25 26 27 A A A Frequencies -- 1057.9289 1087.8965 1125.1481 Red. masses -- 1.7292 3.2458 2.1921 Frc consts -- 1.1403 2.2633 1.6350 IR Inten -- 13.7417 31.3313 8.7182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.06 0.09 -0.05 0.06 0.01 0.03 2 1 0.02 0.03 0.01 -0.05 -0.14 0.00 0.00 -0.04 0.01 3 1 0.08 0.00 0.07 -0.31 0.03 -0.36 -0.02 -0.02 0.06 4 1 -0.02 0.03 -0.03 0.07 -0.12 0.01 0.12 -0.08 0.19 5 6 0.01 0.00 -0.05 0.00 -0.10 0.16 -0.07 0.00 -0.11 6 1 -0.10 0.16 0.03 0.16 -0.32 0.26 0.01 -0.12 -0.15 7 6 0.01 -0.04 -0.01 0.14 0.01 0.07 -0.06 0.00 0.04 8 1 -0.11 -0.34 0.06 0.10 0.14 0.03 -0.19 -0.24 0.08 9 6 -0.01 0.11 0.04 0.09 0.12 0.09 0.20 0.05 0.05 10 1 0.11 0.17 0.04 0.03 0.18 0.16 0.20 0.29 0.18 11 1 0.04 0.07 0.55 0.19 -0.09 0.33 0.04 0.06 -0.30 12 6 0.05 -0.07 -0.09 -0.06 -0.07 -0.10 -0.14 0.01 -0.08 13 1 -0.16 0.04 0.10 -0.16 -0.13 -0.09 -0.15 -0.34 -0.34 14 1 0.01 0.23 0.15 -0.04 -0.02 -0.02 0.01 -0.27 -0.13 15 1 -0.38 -0.29 -0.26 -0.13 -0.13 -0.09 0.21 0.10 0.20 16 8 -0.10 -0.03 0.05 0.12 0.04 -0.08 -0.04 -0.01 0.05 17 8 0.09 0.04 -0.02 -0.09 -0.04 0.00 0.02 0.01 0.00 18 1 0.00 0.00 0.00 -0.10 -0.09 0.02 0.01 0.01 0.00 19 8 -0.01 0.00 0.00 -0.14 -0.03 -0.03 0.00 -0.02 0.02 20 8 0.01 0.00 0.00 0.05 0.04 -0.03 0.01 0.01 -0.01 28 29 30 A A A Frequencies -- 1146.0496 1147.5493 1173.2525 Red. masses -- 1.7600 2.4015 2.4734 Frc consts -- 1.3620 1.8633 2.0060 IR Inten -- 4.7269 9.0195 5.0506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.00 0.04 -0.11 -0.07 0.07 0.02 0.01 2 1 0.16 0.03 0.14 -0.22 0.25 -0.27 -0.08 -0.04 -0.06 3 1 0.10 0.06 -0.17 0.21 -0.06 0.45 -0.10 -0.03 0.07 4 1 -0.20 0.09 -0.44 -0.19 0.24 0.07 0.12 -0.06 0.24 5 6 0.18 0.00 0.07 -0.07 0.15 0.15 -0.10 0.01 -0.05 6 1 0.13 0.08 0.10 -0.18 0.32 0.22 -0.13 0.06 -0.06 7 6 -0.02 -0.04 0.05 -0.07 -0.12 -0.03 0.07 -0.09 0.20 8 1 -0.25 -0.24 0.06 -0.28 -0.15 -0.05 0.02 -0.28 0.24 9 6 0.03 0.05 -0.01 0.04 0.04 0.01 -0.02 0.08 -0.16 10 1 0.40 0.02 -0.19 0.17 0.10 0.00 0.25 0.03 -0.31 11 1 -0.20 0.12 -0.41 0.07 -0.05 -0.03 0.01 0.03 -0.01 12 6 -0.03 -0.02 0.01 -0.01 -0.01 -0.04 0.00 -0.06 0.11 13 1 0.06 0.02 -0.01 -0.07 -0.06 -0.04 0.33 0.30 0.17 14 1 -0.07 -0.07 -0.11 0.03 0.01 0.03 -0.25 -0.06 -0.26 15 1 0.05 0.05 -0.01 -0.02 -0.04 0.01 0.06 0.17 -0.18 16 8 -0.05 -0.02 -0.02 0.12 0.01 -0.07 0.02 0.01 0.02 17 8 0.03 0.00 0.02 -0.06 -0.03 0.00 0.00 -0.01 -0.01 18 1 -0.02 -0.03 0.02 0.00 0.00 0.00 -0.09 -0.09 0.05 19 8 -0.01 0.02 -0.01 0.02 0.02 0.02 -0.06 0.01 -0.08 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 31 32 33 A A A Frequencies -- 1193.2069 1274.5391 1321.0538 Red. masses -- 1.5109 1.4616 1.3247 Frc consts -- 1.2674 1.3989 1.3621 IR Inten -- 7.4420 11.4676 8.5944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 0.00 2 1 0.10 0.07 0.07 0.02 0.08 0.00 -0.02 -0.08 0.00 3 1 0.11 0.02 -0.02 0.07 0.00 0.03 -0.06 0.01 -0.04 4 1 -0.09 0.05 -0.16 -0.03 0.03 -0.02 0.05 -0.04 0.00 5 6 0.08 0.05 -0.01 0.00 0.09 -0.04 0.03 -0.07 0.01 6 1 0.15 -0.05 -0.11 0.19 -0.20 -0.23 -0.30 0.43 0.10 7 6 -0.05 -0.04 0.05 -0.02 -0.13 0.06 -0.04 0.01 0.03 8 1 -0.08 0.12 0.00 0.47 0.65 -0.09 0.36 -0.12 0.15 9 6 0.07 -0.04 -0.12 -0.03 0.03 0.06 -0.06 -0.10 -0.02 10 1 -0.32 0.30 0.24 0.30 0.10 -0.04 0.40 0.49 0.12 11 1 0.37 -0.18 0.59 -0.12 0.09 -0.06 0.00 -0.09 0.06 12 6 -0.03 0.01 0.03 0.01 0.00 -0.04 0.00 0.05 -0.03 13 1 0.10 -0.01 -0.06 -0.10 -0.04 -0.01 -0.06 -0.01 -0.04 14 1 -0.02 -0.09 -0.06 0.04 0.06 0.06 0.15 0.02 0.15 15 1 0.13 0.12 0.05 -0.03 -0.05 0.02 0.08 -0.02 0.18 16 8 -0.01 -0.03 -0.01 -0.02 -0.02 0.01 0.02 0.02 0.00 17 8 -0.03 0.03 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.02 -0.02 0.02 -0.06 -0.06 0.03 -0.02 -0.02 0.01 19 8 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.00 0.00 -0.03 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1329.7394 1387.8941 1403.6939 Red. masses -- 1.1628 1.3058 1.1775 Frc consts -- 1.2114 1.4820 1.3670 IR Inten -- 0.1632 2.2285 50.9296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 -0.06 0.00 -0.01 0.01 0.01 0.02 2 1 0.09 0.07 0.05 0.22 -0.05 0.16 -0.07 -0.01 -0.03 3 1 0.12 -0.01 0.12 0.22 0.06 0.14 -0.01 0.00 -0.06 4 1 -0.09 0.06 -0.03 0.06 -0.15 0.09 0.01 -0.01 -0.08 5 6 -0.03 0.07 -0.01 0.00 -0.03 -0.13 0.02 -0.02 -0.02 6 1 0.30 -0.39 0.39 -0.10 0.18 0.75 -0.12 0.18 0.07 7 6 -0.02 0.06 -0.01 -0.02 -0.03 0.02 -0.03 -0.03 0.03 8 1 0.52 -0.42 0.26 -0.08 0.30 -0.10 0.09 0.14 0.00 9 6 0.00 -0.01 0.00 0.02 0.02 0.01 0.03 0.03 0.00 10 1 -0.01 0.01 0.02 -0.06 -0.07 -0.01 -0.08 -0.08 -0.02 11 1 0.00 -0.02 0.00 0.06 0.04 -0.03 0.02 0.02 -0.01 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 13 1 0.01 0.00 -0.01 -0.02 -0.07 -0.03 0.01 -0.02 -0.01 14 1 0.01 -0.01 0.01 -0.05 -0.01 -0.07 -0.04 0.01 -0.02 15 1 0.00 0.00 0.01 -0.05 0.01 -0.07 0.00 0.03 -0.05 16 8 0.01 0.00 0.00 0.03 0.03 0.02 0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 0.11 0.10 -0.06 -0.13 -0.11 0.07 0.65 0.57 -0.36 19 8 -0.01 0.00 -0.03 0.01 0.00 0.00 -0.06 0.02 0.01 20 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.05 0.00 37 38 39 A A A Frequencies -- 1409.6829 1416.1153 1422.7865 Red. masses -- 1.3453 1.3145 1.3867 Frc consts -- 1.5752 1.5532 1.6539 IR Inten -- 26.0347 15.7613 11.0031 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.06 0.03 -0.11 -0.03 0.03 -0.06 2 1 -0.07 -0.07 -0.03 0.43 -0.15 0.22 0.22 -0.15 0.12 3 1 -0.03 0.01 0.01 0.14 0.07 0.41 0.02 0.03 0.24 4 1 0.04 -0.03 -0.03 0.08 -0.17 0.44 0.05 -0.09 0.21 5 6 0.04 -0.03 0.05 0.01 0.01 0.05 0.03 -0.02 0.04 6 1 -0.16 0.25 -0.18 0.06 -0.08 -0.26 -0.09 0.14 -0.15 7 6 -0.11 -0.01 -0.01 0.04 0.00 0.00 -0.07 -0.01 -0.01 8 1 0.47 -0.08 0.14 -0.13 -0.02 -0.03 0.26 -0.03 0.06 9 6 0.06 0.05 0.01 -0.03 -0.03 -0.01 0.06 0.05 0.02 10 1 -0.24 -0.22 -0.03 0.13 0.12 0.01 -0.21 -0.21 -0.02 11 1 -0.01 0.00 -0.02 -0.04 -0.02 0.02 0.01 0.04 -0.04 12 6 0.03 0.03 0.06 0.03 0.04 0.03 -0.06 -0.09 -0.06 13 1 -0.04 -0.31 -0.16 -0.06 -0.17 -0.08 0.13 0.34 0.17 14 1 -0.11 -0.16 -0.30 0.00 -0.11 -0.14 -0.01 0.27 0.33 15 1 -0.31 -0.07 -0.26 -0.18 -0.08 -0.06 0.40 0.19 0.11 16 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 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 -0.15 -0.14 0.08 0.16 0.14 -0.09 -0.05 -0.05 0.03 19 8 0.02 -0.01 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 20 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1486.6110 1493.6312 1495.2956 Red. masses -- 1.0445 1.0523 1.0527 Frc consts -- 1.3600 1.3832 1.3868 IR Inten -- 5.7124 2.2523 4.1430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 0.02 0.01 0.02 0.01 -0.01 2 1 0.19 0.54 0.01 -0.19 -0.31 -0.04 0.03 -0.23 0.05 3 1 0.07 0.01 -0.39 0.07 0.03 0.21 -0.21 -0.06 0.18 4 1 -0.07 0.07 0.39 0.10 -0.13 -0.28 -0.08 0.14 -0.10 5 6 0.00 -0.03 0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 6 1 -0.05 0.04 -0.02 0.05 -0.06 0.00 0.01 0.00 0.05 7 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 8 1 0.02 -0.01 0.00 -0.05 -0.01 -0.02 -0.01 0.05 -0.02 9 6 -0.01 0.00 0.01 -0.02 -0.02 0.01 0.00 0.02 0.01 10 1 0.02 0.00 0.00 0.09 0.06 0.02 -0.03 -0.04 -0.02 11 1 -0.06 -0.02 0.00 -0.03 -0.02 0.02 -0.03 0.00 0.01 12 6 -0.03 -0.01 0.02 -0.01 -0.02 0.03 -0.05 0.02 -0.01 13 1 0.29 -0.11 -0.25 0.18 -0.29 -0.31 0.49 0.21 -0.16 14 1 0.12 0.04 0.25 -0.03 0.30 0.26 0.41 -0.42 0.23 15 1 -0.05 0.16 -0.29 0.07 0.34 -0.44 -0.27 -0.18 -0.01 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 43 44 45 A A A Frequencies -- 1511.5808 1609.3987 3008.1644 Red. masses -- 1.0511 1.0603 1.0832 Frc consts -- 1.4150 1.6181 5.7752 IR Inten -- 6.4191 11.8610 22.4062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.26 0.11 -0.14 0.00 0.01 0.00 0.02 -0.01 -0.03 3 1 0.57 0.19 -0.10 0.00 0.00 -0.01 0.00 0.01 0.00 4 1 0.33 -0.52 -0.08 0.00 0.00 0.01 -0.01 -0.01 0.00 5 6 -0.02 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 -0.02 -0.08 0.00 0.00 -0.05 0.01 0.01 0.00 7 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 -0.08 8 1 0.01 -0.04 0.01 0.02 -0.02 0.02 -0.20 0.29 0.93 9 6 0.00 0.01 0.00 -0.05 -0.01 0.02 0.00 0.00 0.00 10 1 -0.02 -0.02 -0.01 0.06 0.00 -0.03 -0.01 0.00 -0.01 11 1 -0.02 -0.01 0.00 0.81 0.53 -0.21 0.00 0.00 0.00 12 6 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.14 0.16 0.03 0.03 -0.01 -0.01 -0.02 0.02 -0.03 14 1 0.15 -0.18 0.05 0.03 0.00 0.03 -0.02 -0.01 0.01 15 1 -0.08 -0.12 0.10 -0.05 -0.02 -0.05 0.05 -0.05 -0.03 16 8 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3029.0567 3066.5673 3101.5107 Red. masses -- 1.0452 1.0364 1.0894 Frc consts -- 5.6503 5.7425 6.1744 IR Inten -- 22.9836 13.7543 12.5348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 -0.05 0.00 0.00 0.00 2 1 0.01 0.00 -0.01 -0.34 0.11 0.56 -0.02 0.01 0.03 3 1 0.00 0.01 0.00 0.15 -0.53 -0.03 0.01 -0.03 0.00 4 1 -0.01 -0.01 0.00 0.40 0.28 -0.01 -0.02 -0.01 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 0.00 0.02 0.01 0.00 0.01 0.01 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.02 0.08 -0.01 0.01 0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.08 11 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.04 -0.04 0.00 0.00 0.00 -0.07 0.04 -0.01 13 1 0.16 -0.22 0.26 -0.01 0.01 -0.02 0.29 -0.40 0.53 14 1 0.26 0.15 -0.19 0.00 0.00 0.00 0.33 0.23 -0.25 15 1 -0.48 0.60 0.37 -0.02 0.02 0.01 0.27 -0.34 -0.22 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 -- 3119.6339 3131.4542 3142.1656 Red. masses -- 1.0866 1.0941 1.1017 Frc consts -- 6.2305 6.3213 6.4090 IR Inten -- 1.0250 7.3825 12.3565 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 2 1 -0.04 0.02 0.07 0.02 -0.01 -0.03 -0.35 0.11 0.60 3 1 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.17 0.65 0.01 4 1 -0.17 -0.12 0.01 0.03 0.02 0.00 -0.16 -0.13 -0.01 5 6 -0.07 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.80 0.55 -0.04 0.02 0.02 0.00 -0.06 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 9 6 0.00 0.00 0.00 -0.02 0.03 -0.05 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.23 -0.31 0.54 0.01 -0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 -0.03 0.05 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.17 0.21 -0.27 -0.01 0.01 -0.02 14 1 -0.02 -0.01 0.01 0.46 0.28 -0.32 0.01 0.01 -0.01 15 1 0.00 0.01 0.00 0.04 -0.07 -0.03 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 0.00 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 -- 3145.0235 3157.4379 3835.4128 Red. masses -- 1.0934 1.1012 1.0685 Frc consts -- 6.3723 6.4680 9.2604 IR Inten -- 15.5698 11.0757 47.4136 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.05 -0.07 0.01 0.00 0.00 0.00 2 1 -0.02 0.01 0.03 0.09 -0.04 -0.17 0.00 0.00 0.00 3 1 0.02 -0.07 0.00 -0.14 0.45 0.02 0.00 0.00 0.00 4 1 -0.09 -0.06 0.00 0.67 0.45 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 1 -0.03 -0.02 0.00 0.18 0.12 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.03 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.25 -0.34 0.60 0.02 -0.03 0.06 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.04 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.18 -0.23 0.30 0.05 -0.06 0.08 0.00 0.00 0.00 14 1 -0.37 -0.23 0.25 -0.06 -0.03 0.04 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.59 0.76 0.27 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 0.04 -0.05 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 1008.725051320.273961697.35860 X 0.99689 0.07593 0.02113 Y -0.07504 0.99637 -0.04025 Z -0.02410 0.03854 0.99897 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08586 0.06560 0.05103 Rotational constants (GHZ): 1.78913 1.36694 1.06326 1 imaginary frequencies ignored. Zero-point vibrational energy 418663.3 (Joules/Mol) 100.06292 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.24 184.74 191.50 251.87 283.58 (Kelvin) 288.09 322.35 358.56 398.32 489.92 578.90 611.10 753.29 844.65 865.76 1051.45 1109.75 1216.56 1309.94 1358.53 1411.53 1461.31 1490.04 1522.12 1565.24 1618.84 1648.91 1651.07 1688.05 1716.76 1833.78 1900.70 1913.20 1996.87 2019.60 2028.22 2037.47 2047.07 2138.90 2149.00 2151.39 2174.82 2315.56 4328.07 4358.13 4412.10 4462.38 4488.45 4505.46 4520.87 4524.98 4542.84 5518.30 Zero-point correction= 0.159460 (Hartree/Particle) Thermal correction to Energy= 0.169840 Thermal correction to Enthalpy= 0.170784 Thermal correction to Gibbs Free Energy= 0.123478 Sum of electronic and zero-point Energies= -497.657394 Sum of electronic and thermal Energies= -497.647015 Sum of electronic and thermal Enthalpies= -497.646071 Sum of electronic and thermal Free Energies= -497.693377 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.576 37.544 99.563 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.204 Vibrational 104.799 31.582 28.368 Vibration 1 0.598 1.970 4.243 Vibration 2 0.611 1.925 2.970 Vibration 3 0.613 1.920 2.901 Vibration 4 0.627 1.873 2.380 Vibration 5 0.636 1.844 2.160 Vibration 6 0.638 1.840 2.131 Vibration 7 0.649 1.804 1.926 Vibration 8 0.662 1.764 1.736 Vibration 9 0.678 1.716 1.553 Vibration 10 0.720 1.595 1.210 Vibration 11 0.768 1.465 0.954 Vibration 12 0.787 1.416 0.876 Vibration 13 0.879 1.198 0.602 Vibration 14 0.944 1.059 0.472 Vibration 15 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.159997D-56 -56.795887 -130.777363 Total V=0 0.355350D+17 16.550656 38.109293 Vib (Bot) 0.240912D-70 -70.618142 -162.604280 Vib (Bot) 1 0.308466D+01 0.489207 1.126440 Vib (Bot) 2 0.158834D+01 0.200943 0.462688 Vib (Bot) 3 0.153050D+01 0.184834 0.425597 Vib (Bot) 4 0.114926D+01 0.060420 0.139122 Vib (Bot) 5 0.101278D+01 0.005514 0.012697 Vib (Bot) 6 0.995720D+00 -0.001863 -0.004289 Vib (Bot) 7 0.881366D+00 -0.054844 -0.126282 Vib (Bot) 8 0.783455D+00 -0.105986 -0.244042 Vib (Bot) 9 0.695621D+00 -0.157627 -0.362950 Vib (Bot) 10 0.545131D+00 -0.263499 -0.606729 Vib (Bot) 11 0.442218D+00 -0.354364 -0.815953 Vib (Bot) 12 0.411905D+00 -0.385203 -0.886964 Vib (Bot) 13 0.307287D+00 -0.512455 -1.179972 Vib (Bot) 14 0.257729D+00 -0.588837 -1.355847 Vib (Bot) 15 0.247707D+00 -0.606061 -1.395507 Vib (V=0) 0.535058D+03 2.728401 6.282376 Vib (V=0) 1 0.362492D+01 0.559298 1.287831 Vib (V=0) 2 0.216518D+01 0.335493 0.772502 Vib (V=0) 3 0.211011D+01 0.324304 0.746738 Vib (V=0) 4 0.175332D+01 0.243861 0.561511 Vib (V=0) 5 0.162948D+01 0.212048 0.488260 Vib (V=0) 6 0.161421D+01 0.207959 0.478844 Vib (V=0) 7 0.151331D+01 0.179929 0.414302 Vib (V=0) 8 0.142941D+01 0.155157 0.357261 Vib (V=0) 9 0.135667D+01 0.132475 0.305035 Vib (V=0) 10 0.123971D+01 0.093319 0.214876 Vib (V=0) 11 0.116750D+01 0.067257 0.154865 Vib (V=0) 12 0.114782D+01 0.059872 0.137861 Vib (V=0) 13 0.108688D+01 0.036181 0.083309 Vib (V=0) 14 0.106252D+01 0.026335 0.060640 Vib (V=0) 15 0.105800D+01 0.024484 0.056376 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.538210D+06 5.730952 13.196004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001218 0.000000645 0.000001728 2 1 0.000001074 0.000001729 0.000000972 3 1 0.000000705 0.000001192 0.000001853 4 1 0.000000355 0.000001747 0.000000236 5 6 0.000001478 -0.000000417 0.000002520 6 1 0.000000252 -0.000000072 0.000001988 7 6 -0.000003598 0.000000326 -0.000003061 8 1 0.000000982 0.000000569 -0.000000277 9 6 -0.000002096 0.000003423 0.000001088 10 1 -0.000001055 -0.000000466 -0.000000745 11 1 0.000000910 -0.000002032 -0.000000960 12 6 -0.000000231 0.000000347 -0.000001901 13 1 0.000000192 0.000001805 -0.000002046 14 1 -0.000000622 -0.000000012 -0.000002524 15 1 0.000000027 0.000000096 -0.000002072 16 8 0.000000765 0.000000448 0.000000806 17 8 -0.000000488 -0.000005590 -0.000000869 18 1 0.000000496 -0.000000959 0.000001078 19 8 -0.000000230 -0.000002424 0.000001541 20 8 -0.000000133 -0.000000354 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005590 RMS 0.000001567 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011358 RMS 0.000002517 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18878 0.00136 0.00220 0.00396 0.00469 Eigenvalues --- 0.01048 0.01242 0.02647 0.03410 0.04148 Eigenvalues --- 0.04386 0.04553 0.04801 0.05675 0.05727 Eigenvalues --- 0.05899 0.06447 0.06897 0.07877 0.09832 Eigenvalues --- 0.11959 0.12163 0.12481 0.13587 0.14378 Eigenvalues --- 0.14719 0.15341 0.16866 0.18671 0.19244 Eigenvalues --- 0.20274 0.22271 0.25246 0.25957 0.28203 Eigenvalues --- 0.29284 0.29947 0.31941 0.32616 0.32728 Eigenvalues --- 0.33419 0.34201 0.34275 0.34484 0.34761 Eigenvalues --- 0.34902 0.34967 0.35183 0.35293 0.43971 Eigenvalues --- 0.52746 0.56786 0.70439 1.43575 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D37 1 0.93976 -0.17523 -0.09455 -0.07576 0.07017 D26 A28 D31 D35 D25 1 0.06360 -0.06229 0.05861 -0.05694 -0.05269 Angle between quadratic step and forces= 83.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R2 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R3 2.05530 0.00000 0.00000 0.00000 0.00000 2.05530 R4 2.86773 0.00000 0.00000 0.00000 0.00000 2.86773 R5 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R6 2.93396 0.00001 0.00000 0.00000 0.00000 2.93396 R7 2.67588 0.00000 0.00000 0.00000 0.00000 2.67588 R8 2.07313 0.00000 0.00000 0.00000 0.00000 2.07313 R9 2.84723 0.00000 0.00000 0.00000 0.00000 2.84723 R10 2.68494 0.00000 0.00000 -0.00001 -0.00001 2.68493 R11 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R12 2.83872 0.00000 0.00000 0.00000 0.00000 2.83873 R13 2.20814 0.00000 0.00000 0.00003 0.00003 2.20817 R14 2.05993 0.00000 0.00000 0.00000 0.00000 2.05992 R15 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R16 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R17 2.62399 0.00000 0.00000 -0.00001 -0.00001 2.62398 R18 1.81831 0.00000 0.00000 0.00000 0.00000 1.81831 R19 2.69423 0.00000 0.00000 -0.00001 -0.00001 2.69423 A1 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A2 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A3 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A4 1.88675 0.00000 0.00000 0.00000 0.00000 1.88675 A5 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A6 1.95299 0.00000 0.00000 0.00000 0.00000 1.95299 A7 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A8 1.97146 0.00000 0.00000 0.00001 0.00001 1.97148 A9 1.98104 0.00000 0.00000 0.00001 0.00001 1.98105 A10 1.87963 0.00000 0.00000 -0.00001 -0.00001 1.87962 A11 1.80489 0.00000 0.00000 0.00000 0.00000 1.80489 A12 1.89278 0.00001 0.00000 -0.00001 -0.00001 1.89277 A13 1.88116 0.00000 0.00000 -0.00001 -0.00001 1.88116 A14 1.96912 0.00001 0.00000 0.00000 0.00000 1.96912 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94091 A16 1.92941 0.00000 0.00000 -0.00001 -0.00001 1.92941 A17 1.90197 0.00000 0.00000 0.00001 0.00001 1.90198 A18 1.84084 0.00000 0.00000 0.00001 0.00001 1.84085 A19 1.96103 0.00000 0.00000 0.00000 0.00000 1.96103 A20 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 A21 2.01312 0.00000 0.00000 -0.00001 -0.00001 2.01311 A22 1.94907 0.00000 0.00000 0.00001 0.00001 1.94908 A23 1.94005 0.00000 0.00000 0.00000 0.00000 1.94004 A24 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A25 1.88840 0.00000 0.00000 0.00000 0.00000 1.88840 A26 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A27 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A28 1.90013 0.00001 0.00000 0.00001 0.00001 1.90014 A29 1.74467 0.00000 0.00000 0.00001 0.00001 1.74467 A30 1.88576 0.00000 0.00000 0.00001 0.00001 1.88577 A31 1.76298 0.00000 0.00000 0.00000 0.00000 1.76299 D1 -1.01153 0.00000 0.00000 -0.00004 -0.00004 -1.01157 D2 1.09229 0.00000 0.00000 -0.00004 -0.00004 1.09225 D3 -3.02693 0.00000 0.00000 -0.00004 -0.00004 -3.02697 D4 1.06736 0.00000 0.00000 -0.00004 -0.00004 1.06732 D5 -3.11201 0.00000 0.00000 -0.00004 -0.00004 -3.11205 D6 -0.94804 0.00000 0.00000 -0.00004 -0.00004 -0.94808 D7 -3.12269 0.00000 0.00000 -0.00004 -0.00004 -3.12273 D8 -1.01887 0.00000 0.00000 -0.00004 -0.00004 -1.01891 D9 1.14509 0.00000 0.00000 -0.00004 -0.00004 1.14505 D10 -0.69401 0.00000 0.00000 -0.00008 -0.00008 -0.69410 D11 1.44114 0.00000 0.00000 -0.00010 -0.00010 1.44104 D12 -2.77772 0.00000 0.00000 -0.00009 -0.00009 -2.77782 D13 1.43509 0.00000 0.00000 -0.00008 -0.00008 1.43501 D14 -2.71294 0.00000 0.00000 -0.00010 -0.00010 -2.71304 D15 -0.64862 0.00000 0.00000 -0.00009 -0.00009 -0.64871 D16 -2.90570 0.00000 0.00000 -0.00009 -0.00009 -2.90579 D17 -0.77055 0.00000 0.00000 -0.00011 -0.00011 -0.77066 D18 1.29378 0.00000 0.00000 -0.00010 -0.00010 1.29368 D19 -1.01405 0.00000 0.00000 0.00001 0.00001 -1.01404 D20 -3.09899 0.00000 0.00000 0.00001 0.00001 -3.09898 D21 1.19209 0.00000 0.00000 0.00002 0.00002 1.19211 D22 2.08765 0.00000 0.00000 0.00015 0.00015 2.08780 D23 -1.78935 0.00000 0.00000 0.00013 0.00013 -1.78922 D24 -2.08770 0.00000 0.00000 0.00014 0.00014 -2.08756 D25 0.31849 0.00000 0.00000 0.00012 0.00012 0.31860 D26 -0.03433 0.00000 0.00000 0.00015 0.00015 -0.03418 D27 2.37186 0.00000 0.00000 0.00013 0.00013 2.37199 D28 1.11315 0.00000 0.00000 -0.00001 -0.00001 1.11315 D29 -0.95810 0.00000 0.00000 -0.00001 -0.00001 -0.95811 D30 -3.02988 0.00000 0.00000 -0.00001 -0.00001 -3.02988 D31 0.90042 0.00000 0.00000 0.00008 0.00008 0.90050 D32 3.01122 0.00000 0.00000 0.00008 0.00008 3.01130 D33 -1.18603 0.00000 0.00000 0.00008 0.00008 -1.18595 D34 -2.99787 0.00000 0.00000 0.00007 0.00007 -2.99781 D35 -0.88707 0.00000 0.00000 0.00006 0.00006 -0.88701 D36 1.19886 0.00000 0.00000 0.00007 0.00007 1.19893 D37 -0.95928 0.00000 0.00000 0.00003 0.00003 -0.95925 D38 1.97010 0.00000 0.00000 -0.00012 -0.00012 1.96998 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-6.342605D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5526 -DE/DX = 0.0 ! ! R7 R(5,16) 1.416 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5067 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4208 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5022 -DE/DX = 0.0 ! ! R13 R(11,17) 1.1685 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0945 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3886 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.529 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8595 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7476 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1028 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6292 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.898 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.2532 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.9565 -DE/DX = 0.0 ! ! A9 A(1,5,16) 113.5053 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.695 -DE/DX = 0.0 ! ! A11 A(6,5,16) 103.4126 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.4485 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.7828 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.8222 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.2063 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5473 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.9751 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.4726 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.3585 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.9046 -DE/DX = 0.0 ! ! A21 A(10,9,12) 115.3434 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.6733 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.1566 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.5219 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.1975 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.4393 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.6841 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.8696 -DE/DX = 0.0 ! ! A29 A(11,17,16) 99.962 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.046 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.0114 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -57.9562 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 62.5837 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -173.4301 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.1552 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -178.3048 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -54.3187 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.9171 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -58.3771 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 65.6091 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -39.764 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 82.571 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -159.1519 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 82.2248 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -155.4402 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -37.1631 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -166.4843 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -44.1493 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 74.1279 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -58.1006 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -177.5591 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 68.302 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 119.6135 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -102.5221 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -119.6164 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 18.248 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -1.9669 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 135.8975 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 63.779 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -54.8951 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -173.5991 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 51.5902 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 172.53 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -67.9546 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -171.7653 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -50.8256 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 68.6898 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) -54.9627 -DE/DX = 0.0 ! ! 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 2 days 20 hours 15 minutes 45.6 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 21:28:38 2017.