Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224526/Gau-35124.inp" -scrdir="/scratch/7224526/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 35134. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=24-hp-ss-15-ts52.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 -1.85998 -1.6817 -0.38461 1 -2.22535 -1.75088 -1.41967 1 -1.21835 -2.54608 -0.18694 1 -2.7222 -1.7258 0.2879 6 -1.07104 -0.40819 -0.17574 1 -0.50098 -0.44602 1.0597 6 0.19731 -0.1995 -0.99747 1 -0.00226 0.5218 -1.80022 6 1.40816 0.29176 -0.16424 1 1.24771 1.33002 0.14541 6 2.73482 0.14003 -0.89493 1 2.71825 0.71994 -1.82463 1 3.55912 0.50486 -0.27408 1 2.9264 -0.9096 -1.14541 8 -1.99574 0.6443 -0.15836 8 -1.31151 1.91879 -0.03446 1 -1.3266 2.04569 0.93463 1 0.46916 -1.15793 -1.4554 8 1.50339 -0.51739 1.01969 8 0.38129 -0.22575 1.8457 Add virtual bond connecting atoms O20 and H6 Dist= 2.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0998 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5126 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.5256 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.4011 calculate D2E/DX2 analytically ! ! R7 R(6,20) 1.202 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0975 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5498 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0953 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5221 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.4372 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0959 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.096 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R18 R(16,17) 0.9775 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4235 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3638 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3038 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8662 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.607 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.525 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.1007 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 118.3218 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 106.8546 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 116.9112 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.432 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 113.7868 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 108.1505 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 109.0867 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 108.3058 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 107.9342 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 109.7575 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 113.0342 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 108.4341 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 110.9702 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 108.0902 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 106.3541 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 109.9578 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.5406 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.9485 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.4343 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.3938 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.4943 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.4536 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.0283 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 108.0849 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 99.3003 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -61.611 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 72.8567 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 57.9208 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) -167.6115 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 177.9017 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -47.6306 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 103.9166 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -133.7775 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) -13.8681 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) -26.0932 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) 96.2126 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -143.878 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) -176.8811 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -41.6713 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) -70.9744 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) 164.5587 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) 46.898 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) 51.5215 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -72.9453 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 169.3939 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) 168.9941 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 44.5272 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -73.1335 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 59.9046 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) 179.5958 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -59.9954 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -63.8983 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 55.7929 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 176.2017 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) 178.7773 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) -61.5315 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) 58.8773 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) -68.0485 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) 50.8811 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) 170.1051 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) -93.3141 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) 55.2787 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 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 -1.859978 -1.681704 -0.384610 2 1 0 -2.225349 -1.750879 -1.419668 3 1 0 -1.218350 -2.546076 -0.186939 4 1 0 -2.722202 -1.725797 0.287899 5 6 0 -1.071041 -0.408192 -0.175740 6 1 0 -0.500984 -0.446023 1.059697 7 6 0 0.197312 -0.199504 -0.997467 8 1 0 -0.002261 0.521796 -1.800222 9 6 0 1.408159 0.291757 -0.164241 10 1 0 1.247712 1.330018 0.145409 11 6 0 2.734816 0.140030 -0.894925 12 1 0 2.718252 0.719935 -1.824629 13 1 0 3.559121 0.504858 -0.274078 14 1 0 2.926398 -0.909603 -1.145409 15 8 0 -1.995735 0.644304 -0.158358 16 8 0 -1.311507 1.918792 -0.034456 17 1 0 -1.326602 2.045690 0.934633 18 1 0 0.469160 -1.157927 -1.455399 19 8 0 1.503393 -0.517388 1.019692 20 8 0 0.381286 -0.225748 1.845697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099830 0.000000 3 H 1.094486 1.779327 0.000000 4 H 1.094369 1.778560 1.777611 0.000000 5 C 1.512574 2.163930 2.142982 2.162724 0.000000 6 H 2.336620 3.289884 2.545376 2.677182 1.361140 7 C 2.608630 2.907629 2.857876 3.536283 1.525616 8 H 3.210994 3.201873 3.673335 4.100000 2.155484 9 C 3.824112 4.353256 3.866828 4.618965 2.576139 10 H 4.359946 4.899341 4.606085 5.011839 2.915669 11 C 4.969031 5.334241 4.831556 5.887226 3.911818 12 H 5.366723 5.541490 5.370819 6.327947 4.283719 13 H 5.844648 6.313543 5.669217 6.689294 4.720353 14 H 4.907581 5.227185 4.558031 5.884490 4.143813 15 O 2.340926 2.716713 3.283850 2.518785 1.401110 16 O 3.658825 4.027456 4.468442 3.921352 2.343638 17 H 3.989782 4.556799 4.727997 4.073092 2.705509 18 H 2.616451 2.759211 2.526586 3.680537 2.138188 19 O 3.826220 4.623364 3.602696 4.455494 2.840544 20 O 3.480997 4.447829 3.474819 3.782660 2.495746 6 7 8 9 10 6 H 0.000000 7 C 2.186393 0.000000 8 H 3.060153 1.097506 0.000000 9 C 2.384779 1.549759 2.172242 0.000000 10 H 2.654841 2.179207 2.449721 1.095268 0.000000 11 C 3.825494 2.562172 2.908075 1.522149 2.170218 12 H 4.476860 2.807971 2.727828 2.157908 2.532931 13 H 4.378080 3.510153 3.874641 2.164281 2.489873 14 H 4.101749 2.823834 3.324865 2.170485 3.082223 15 O 2.215119 2.495109 2.585472 3.422107 3.329028 16 O 2.728822 2.773284 2.604545 3.171856 2.632225 17 H 2.627912 3.331099 3.399348 3.429683 2.786064 18 H 2.788135 1.096439 1.778373 2.156477 3.059183 19 O 2.006046 2.424011 3.361371 1.437179 2.059770 20 O 1.201964 2.849231 3.741478 2.315627 2.462129 11 12 13 14 15 11 C 0.000000 12 H 1.095862 0.000000 13 H 1.094545 1.776943 0.000000 14 H 1.095981 1.777655 1.777711 0.000000 15 O 4.814035 5.000385 5.557811 5.255120 0.000000 16 O 4.503014 4.569566 5.077366 5.214775 1.451840 17 H 4.844991 5.072672 5.263595 5.581070 1.899013 18 H 2.670584 2.953153 3.702463 2.489132 3.317538 19 O 2.369464 3.331218 2.635307 2.620389 3.870559 20 O 3.630965 4.452754 3.889199 3.986473 3.228538 16 17 18 19 20 16 O 0.000000 17 H 0.977479 0.000000 18 H 3.828323 4.381801 0.000000 19 O 3.869091 3.819094 2.757898 0.000000 20 O 3.316561 2.984351 3.431314 1.423539 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 -1.859978 -1.681704 -0.384610 2 1 0 -2.225349 -1.750879 -1.419668 3 1 0 -1.218350 -2.546076 -0.186939 4 1 0 -2.722202 -1.725797 0.287899 5 6 0 -1.071041 -0.408192 -0.175740 6 1 0 -0.500984 -0.446023 1.059697 7 6 0 0.197312 -0.199504 -0.997467 8 1 0 -0.002261 0.521796 -1.800222 9 6 0 1.408159 0.291757 -0.164241 10 1 0 1.247712 1.330018 0.145409 11 6 0 2.734816 0.140030 -0.894925 12 1 0 2.718252 0.719935 -1.824629 13 1 0 3.559121 0.504858 -0.274078 14 1 0 2.926398 -0.909603 -1.145409 15 8 0 -1.995735 0.644304 -0.158358 16 8 0 -1.311507 1.918792 -0.034456 17 1 0 -1.326602 2.045690 0.934633 18 1 0 0.469160 -1.157927 -1.455399 19 8 0 1.503393 -0.517388 1.019692 20 8 0 0.381286 -0.225748 1.845697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1145810 1.1106937 1.0595913 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 509.5701230134 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 = 509.5581423688 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.827716959 A.U. after 18 cycles NFock= 18 Conv=0.97D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 0.88692158D+02 **** Warning!!: The largest beta MO coefficient is 0.87451419D+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= 1.71D-01 1.20D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-02 1.63D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.09D-04 4.42D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-05 4.08D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.62D-07 4.53D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.24D-09 4.26D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.45D-11 4.13D-07. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.30D-13 4.00D-08. 20 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.66D-14 1.31D-08. 12 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.87D-14 9.61D-09. 7 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-14 7.53D-09. 6 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.93D-14 1.10D-08. 4 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-14 7.89D-09. 4 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.95D-14 9.01D-09. 4 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.51D-14 7.83D-09. 4 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.76D-14 8.83D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-14 5.17D-09. 2 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 513 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 -- -19.34906 -19.33098 -19.31209 -19.30097 -10.37617 Alpha occ. eigenvalues -- -10.35189 -10.30845 -10.30299 -10.28939 -1.25231 Alpha occ. eigenvalues -- -1.22004 -1.04941 -0.98956 -0.90208 -0.85016 Alpha occ. eigenvalues -- -0.80820 -0.70841 -0.70030 -0.64715 -0.62423 Alpha occ. eigenvalues -- -0.58254 -0.57015 -0.55717 -0.53966 -0.52465 Alpha occ. eigenvalues -- -0.51202 -0.49394 -0.48849 -0.48364 -0.47215 Alpha occ. eigenvalues -- -0.45457 -0.44410 -0.43394 -0.40472 -0.39574 Alpha occ. eigenvalues -- -0.34684 -0.29454 Alpha virt. eigenvalues -- 0.02866 0.03203 0.03521 0.04245 0.05059 Alpha virt. eigenvalues -- 0.05407 0.05773 0.06528 0.06768 0.07419 Alpha virt. eigenvalues -- 0.07703 0.08192 0.09852 0.10185 0.10968 Alpha virt. eigenvalues -- 0.11326 0.11886 0.12071 0.12526 0.13160 Alpha virt. eigenvalues -- 0.13532 0.13894 0.14150 0.14532 0.14741 Alpha virt. eigenvalues -- 0.15302 0.15609 0.16000 0.16704 0.17042 Alpha virt. eigenvalues -- 0.18026 0.19183 0.19707 0.19911 0.20400 Alpha virt. eigenvalues -- 0.21136 0.22081 0.22248 0.22516 0.22886 Alpha virt. eigenvalues -- 0.23421 0.23625 0.24087 0.24697 0.25199 Alpha virt. eigenvalues -- 0.25596 0.26237 0.27064 0.27438 0.28001 Alpha virt. eigenvalues -- 0.28704 0.28800 0.29708 0.30030 0.30467 Alpha virt. eigenvalues -- 0.31597 0.31771 0.32386 0.32481 0.32812 Alpha virt. eigenvalues -- 0.33370 0.33818 0.34805 0.34965 0.35797 Alpha virt. eigenvalues -- 0.35965 0.36446 0.36829 0.37404 0.38110 Alpha virt. eigenvalues -- 0.38753 0.38969 0.39556 0.39751 0.40216 Alpha virt. eigenvalues -- 0.40649 0.41483 0.41628 0.41948 0.42077 Alpha virt. eigenvalues -- 0.42467 0.42662 0.43082 0.43652 0.44725 Alpha virt. eigenvalues -- 0.45260 0.45492 0.45884 0.46407 0.46868 Alpha virt. eigenvalues -- 0.47163 0.48524 0.48971 0.49450 0.49511 Alpha virt. eigenvalues -- 0.49813 0.50792 0.51140 0.51708 0.52270 Alpha virt. eigenvalues -- 0.52574 0.53503 0.54465 0.54573 0.55046 Alpha virt. eigenvalues -- 0.55443 0.55980 0.57252 0.57685 0.57929 Alpha virt. eigenvalues -- 0.58673 0.59371 0.60101 0.60752 0.61389 Alpha virt. eigenvalues -- 0.62155 0.62630 0.63575 0.64333 0.64663 Alpha virt. eigenvalues -- 0.65439 0.66314 0.67247 0.67905 0.68349 Alpha virt. eigenvalues -- 0.69119 0.70556 0.71254 0.72500 0.73441 Alpha virt. eigenvalues -- 0.74111 0.74427 0.75234 0.76307 0.76687 Alpha virt. eigenvalues -- 0.77943 0.78617 0.79050 0.79702 0.80052 Alpha virt. eigenvalues -- 0.80940 0.81435 0.82663 0.82939 0.83240 Alpha virt. eigenvalues -- 0.84011 0.84027 0.84876 0.85536 0.85941 Alpha virt. eigenvalues -- 0.86988 0.87624 0.88199 0.88929 0.89407 Alpha virt. eigenvalues -- 0.90308 0.91335 0.91549 0.91953 0.92113 Alpha virt. eigenvalues -- 0.92847 0.93282 0.94312 0.94998 0.95597 Alpha virt. eigenvalues -- 0.96258 0.96637 0.97377 0.97513 0.98741 Alpha virt. eigenvalues -- 0.99611 1.00569 1.01044 1.01581 1.02092 Alpha virt. eigenvalues -- 1.02502 1.03470 1.04463 1.04680 1.05356 Alpha virt. eigenvalues -- 1.05552 1.05702 1.06816 1.07473 1.08274 Alpha virt. eigenvalues -- 1.08744 1.09457 1.10395 1.10524 1.11446 Alpha virt. eigenvalues -- 1.12695 1.12953 1.13622 1.15248 1.15595 Alpha virt. eigenvalues -- 1.16164 1.16432 1.17078 1.18027 1.19044 Alpha virt. eigenvalues -- 1.19794 1.20033 1.20654 1.21205 1.21331 Alpha virt. eigenvalues -- 1.22369 1.23919 1.23934 1.24593 1.26438 Alpha virt. eigenvalues -- 1.26939 1.27542 1.28762 1.29085 1.29746 Alpha virt. eigenvalues -- 1.29963 1.31304 1.32512 1.33025 1.34085 Alpha virt. eigenvalues -- 1.34535 1.35132 1.36410 1.38354 1.39299 Alpha virt. eigenvalues -- 1.39902 1.40636 1.41705 1.42238 1.44187 Alpha virt. eigenvalues -- 1.44363 1.44829 1.45507 1.46717 1.47270 Alpha virt. eigenvalues -- 1.48466 1.48980 1.49231 1.49896 1.52014 Alpha virt. eigenvalues -- 1.52551 1.52808 1.53567 1.53796 1.54163 Alpha virt. eigenvalues -- 1.54631 1.55920 1.56321 1.56549 1.56944 Alpha virt. eigenvalues -- 1.57560 1.58232 1.58806 1.59823 1.60477 Alpha virt. eigenvalues -- 1.60792 1.61456 1.62486 1.62874 1.64446 Alpha virt. eigenvalues -- 1.65330 1.65678 1.66663 1.67284 1.68178 Alpha virt. eigenvalues -- 1.68774 1.69651 1.71131 1.71558 1.72222 Alpha virt. eigenvalues -- 1.72776 1.73282 1.74000 1.74732 1.76001 Alpha virt. eigenvalues -- 1.77070 1.77800 1.78249 1.78948 1.80250 Alpha virt. eigenvalues -- 1.81472 1.81895 1.82866 1.83678 1.85194 Alpha virt. eigenvalues -- 1.86066 1.86369 1.86966 1.87364 1.88915 Alpha virt. eigenvalues -- 1.90341 1.90613 1.91657 1.93265 1.94823 Alpha virt. eigenvalues -- 1.95540 1.97139 1.98403 1.99508 2.00893 Alpha virt. eigenvalues -- 2.01941 2.02817 2.03437 2.05240 2.05860 Alpha virt. eigenvalues -- 2.05981 2.07435 2.08256 2.09073 2.10031 Alpha virt. eigenvalues -- 2.11084 2.11966 2.12304 2.13290 2.14909 Alpha virt. eigenvalues -- 2.15636 2.17057 2.18055 2.20109 2.20914 Alpha virt. eigenvalues -- 2.21421 2.22599 2.23938 2.25512 2.25991 Alpha virt. eigenvalues -- 2.27609 2.28853 2.31029 2.31548 2.33421 Alpha virt. eigenvalues -- 2.34747 2.35903 2.36018 2.38364 2.39473 Alpha virt. eigenvalues -- 2.41120 2.42781 2.43408 2.45342 2.47376 Alpha virt. eigenvalues -- 2.48155 2.49119 2.50650 2.51450 2.51961 Alpha virt. eigenvalues -- 2.55028 2.55801 2.57097 2.58339 2.60548 Alpha virt. eigenvalues -- 2.62462 2.65654 2.66560 2.68657 2.69734 Alpha virt. eigenvalues -- 2.70784 2.71697 2.73291 2.73922 2.74414 Alpha virt. eigenvalues -- 2.76968 2.78102 2.80219 2.81943 2.83181 Alpha virt. eigenvalues -- 2.86487 2.87647 2.89020 2.90825 2.94008 Alpha virt. eigenvalues -- 2.96013 2.97793 2.98840 2.99174 3.01191 Alpha virt. eigenvalues -- 3.04354 3.04646 3.07859 3.10428 3.13038 Alpha virt. eigenvalues -- 3.14913 3.16964 3.18583 3.19089 3.21441 Alpha virt. eigenvalues -- 3.23528 3.24224 3.26207 3.27446 3.29387 Alpha virt. eigenvalues -- 3.30480 3.31684 3.33159 3.34846 3.35535 Alpha virt. eigenvalues -- 3.36634 3.37172 3.40183 3.41272 3.42377 Alpha virt. eigenvalues -- 3.43769 3.45557 3.47128 3.48055 3.48219 Alpha virt. eigenvalues -- 3.49022 3.50183 3.50588 3.52364 3.53859 Alpha virt. eigenvalues -- 3.56577 3.57340 3.58858 3.59272 3.60628 Alpha virt. eigenvalues -- 3.62482 3.63389 3.64505 3.64721 3.66982 Alpha virt. eigenvalues -- 3.68086 3.68870 3.70224 3.71192 3.71771 Alpha virt. eigenvalues -- 3.74923 3.75926 3.76352 3.77903 3.78256 Alpha virt. eigenvalues -- 3.81667 3.84356 3.84598 3.85469 3.87049 Alpha virt. eigenvalues -- 3.87732 3.89276 3.91249 3.91780 3.93308 Alpha virt. eigenvalues -- 3.94282 3.95737 3.96735 3.98882 3.99818 Alpha virt. eigenvalues -- 4.00966 4.02122 4.03557 4.05182 4.05957 Alpha virt. eigenvalues -- 4.06173 4.07937 4.09576 4.09755 4.12151 Alpha virt. eigenvalues -- 4.13748 4.14592 4.16636 4.17389 4.19309 Alpha virt. eigenvalues -- 4.21127 4.22288 4.22644 4.24683 4.25816 Alpha virt. eigenvalues -- 4.27195 4.28627 4.29712 4.30363 4.32808 Alpha virt. eigenvalues -- 4.35354 4.35485 4.36498 4.39039 4.42367 Alpha virt. eigenvalues -- 4.43089 4.45811 4.45938 4.46875 4.48310 Alpha virt. eigenvalues -- 4.51260 4.52670 4.53275 4.54500 4.55000 Alpha virt. eigenvalues -- 4.56375 4.57578 4.59202 4.60651 4.61446 Alpha virt. eigenvalues -- 4.62759 4.63729 4.64880 4.67457 4.71360 Alpha virt. eigenvalues -- 4.71835 4.74298 4.74349 4.74773 4.77308 Alpha virt. eigenvalues -- 4.78891 4.81910 4.82275 4.84368 4.87513 Alpha virt. eigenvalues -- 4.89464 4.90695 4.92388 4.95042 4.95668 Alpha virt. eigenvalues -- 4.97507 4.98713 4.99633 5.01430 5.02240 Alpha virt. eigenvalues -- 5.03718 5.05280 5.05765 5.07246 5.09758 Alpha virt. eigenvalues -- 5.10174 5.13369 5.14355 5.16306 5.17238 Alpha virt. eigenvalues -- 5.17665 5.20631 5.21219 5.23138 5.24807 Alpha virt. eigenvalues -- 5.26198 5.26672 5.29104 5.31491 5.34277 Alpha virt. eigenvalues -- 5.36927 5.37320 5.40156 5.42111 5.43518 Alpha virt. eigenvalues -- 5.45487 5.47334 5.50663 5.53612 5.55348 Alpha virt. eigenvalues -- 5.58803 5.61945 5.62422 5.66765 5.67660 Alpha virt. eigenvalues -- 5.73055 5.76955 5.78199 5.82386 5.84502 Alpha virt. eigenvalues -- 5.87403 5.88876 5.90379 5.91360 5.93777 Alpha virt. eigenvalues -- 6.00021 6.01812 6.03617 6.11099 6.14784 Alpha virt. eigenvalues -- 6.21705 6.25415 6.30013 6.33252 6.36769 Alpha virt. eigenvalues -- 6.41306 6.42405 6.46781 6.50091 6.51467 Alpha virt. eigenvalues -- 6.54140 6.55353 6.57135 6.57435 6.59263 Alpha virt. eigenvalues -- 6.63852 6.65521 6.67301 6.69533 6.70040 Alpha virt. eigenvalues -- 6.73077 6.75514 6.76577 6.79705 6.85504 Alpha virt. eigenvalues -- 6.87295 6.91423 6.92633 6.95847 6.96074 Alpha virt. eigenvalues -- 6.98475 6.98945 7.02634 7.04097 7.05671 Alpha virt. eigenvalues -- 7.09142 7.10098 7.13100 7.13502 7.19664 Alpha virt. eigenvalues -- 7.25777 7.31740 7.34274 7.39564 7.41725 Alpha virt. eigenvalues -- 7.48864 7.56568 7.63382 7.67791 7.76932 Alpha virt. eigenvalues -- 7.79622 7.94314 7.99032 8.17013 8.36403 Alpha virt. eigenvalues -- 8.42178 14.13115 14.88690 14.98430 15.52708 Alpha virt. eigenvalues -- 17.12530 17.47949 17.88231 18.72380 18.94164 Beta occ. eigenvalues -- -19.34630 -19.33096 -19.31074 -19.29096 -10.36880 Beta occ. eigenvalues -- -10.35161 -10.30821 -10.30309 -10.28942 -1.24786 Beta occ. eigenvalues -- -1.20865 -1.04434 -0.97345 -0.89361 -0.84524 Beta occ. eigenvalues -- -0.80639 -0.69788 -0.69344 -0.63283 -0.61977 Beta occ. eigenvalues -- -0.57374 -0.56452 -0.55139 -0.53163 -0.51746 Beta occ. eigenvalues -- -0.50199 -0.49142 -0.48280 -0.48136 -0.46126 Beta occ. eigenvalues -- -0.44528 -0.43340 -0.42360 -0.40265 -0.37587 Beta occ. eigenvalues -- -0.33158 Beta virt. eigenvalues -- -0.03936 0.03145 0.03351 0.03656 0.04507 Beta virt. eigenvalues -- 0.05163 0.05588 0.05912 0.06745 0.07023 Beta virt. eigenvalues -- 0.07593 0.07873 0.08394 0.10065 0.10449 Beta virt. eigenvalues -- 0.11114 0.11468 0.12094 0.12246 0.12700 Beta virt. eigenvalues -- 0.13314 0.13878 0.14069 0.14275 0.14625 Beta virt. eigenvalues -- 0.14871 0.15539 0.15778 0.16110 0.16894 Beta virt. eigenvalues -- 0.17233 0.18200 0.19393 0.19909 0.20132 Beta virt. eigenvalues -- 0.20537 0.21410 0.22343 0.22507 0.22821 Beta virt. eigenvalues -- 0.23223 0.23545 0.23846 0.24319 0.24836 Beta virt. eigenvalues -- 0.25438 0.25737 0.26409 0.27319 0.27653 Beta virt. eigenvalues -- 0.28147 0.28896 0.28930 0.29847 0.30193 Beta virt. eigenvalues -- 0.30741 0.31806 0.31932 0.32563 0.32720 Beta virt. eigenvalues -- 0.33056 0.33625 0.34018 0.34987 0.35124 Beta virt. eigenvalues -- 0.36006 0.36109 0.36770 0.37033 0.37487 Beta virt. eigenvalues -- 0.38254 0.38934 0.39136 0.39750 0.39825 Beta virt. eigenvalues -- 0.40521 0.40826 0.41587 0.41779 0.42038 Beta virt. eigenvalues -- 0.42227 0.42667 0.42968 0.43508 0.43885 Beta virt. eigenvalues -- 0.44973 0.45543 0.45709 0.46022 0.46497 Beta virt. eigenvalues -- 0.47011 0.47295 0.48609 0.49085 0.49636 Beta virt. eigenvalues -- 0.49744 0.49884 0.50910 0.51539 0.51867 Beta virt. eigenvalues -- 0.52362 0.52737 0.53619 0.54618 0.54846 Beta virt. eigenvalues -- 0.55290 0.55653 0.56096 0.57334 0.57830 Beta virt. eigenvalues -- 0.58059 0.58770 0.59519 0.60200 0.61122 Beta virt. eigenvalues -- 0.61501 0.62210 0.62717 0.63750 0.64510 Beta virt. eigenvalues -- 0.64758 0.65529 0.66475 0.67334 0.68054 Beta virt. eigenvalues -- 0.68436 0.69230 0.70623 0.71347 0.72662 Beta virt. eigenvalues -- 0.73593 0.74205 0.74596 0.75391 0.76411 Beta virt. eigenvalues -- 0.76830 0.78120 0.78691 0.79150 0.79851 Beta virt. eigenvalues -- 0.80139 0.81008 0.81509 0.82728 0.83033 Beta virt. eigenvalues -- 0.83315 0.84151 0.84165 0.84931 0.85603 Beta virt. eigenvalues -- 0.86022 0.87089 0.87711 0.88247 0.88986 Beta virt. eigenvalues -- 0.89446 0.90462 0.91443 0.91773 0.92066 Beta virt. eigenvalues -- 0.92170 0.92998 0.93357 0.94399 0.95109 Beta virt. eigenvalues -- 0.95739 0.96350 0.96702 0.97607 0.97665 Beta virt. eigenvalues -- 0.98787 0.99644 1.00693 1.01118 1.01848 Beta virt. eigenvalues -- 1.02163 1.02666 1.03492 1.04560 1.04818 Beta virt. eigenvalues -- 1.05393 1.05664 1.05836 1.06920 1.07572 Beta virt. eigenvalues -- 1.08379 1.08864 1.09542 1.10465 1.10605 Beta virt. eigenvalues -- 1.11516 1.12771 1.13018 1.13754 1.15329 Beta virt. eigenvalues -- 1.15716 1.16229 1.16495 1.17137 1.18115 Beta virt. eigenvalues -- 1.19089 1.19929 1.20103 1.20779 1.21260 Beta virt. eigenvalues -- 1.21410 1.22444 1.23955 1.24105 1.24734 Beta virt. eigenvalues -- 1.26518 1.27134 1.27591 1.28886 1.29160 Beta virt. eigenvalues -- 1.29862 1.30038 1.31374 1.32602 1.33086 Beta virt. eigenvalues -- 1.34171 1.34622 1.35250 1.36521 1.38476 Beta virt. eigenvalues -- 1.39391 1.40046 1.40775 1.41773 1.42397 Beta virt. eigenvalues -- 1.44371 1.44502 1.44935 1.45555 1.46849 Beta virt. eigenvalues -- 1.47355 1.48576 1.49065 1.49341 1.50015 Beta virt. eigenvalues -- 1.52154 1.52687 1.52886 1.53678 1.53867 Beta virt. eigenvalues -- 1.54251 1.54729 1.56061 1.56426 1.56641 Beta virt. eigenvalues -- 1.57056 1.57636 1.58381 1.58926 1.59890 Beta virt. eigenvalues -- 1.60577 1.60896 1.61579 1.62704 1.62956 Beta virt. eigenvalues -- 1.64553 1.65509 1.65944 1.66810 1.67402 Beta virt. eigenvalues -- 1.68519 1.68850 1.69895 1.71219 1.71714 Beta virt. eigenvalues -- 1.72304 1.73005 1.73470 1.74246 1.74878 Beta virt. eigenvalues -- 1.76193 1.77159 1.77968 1.78539 1.79009 Beta virt. eigenvalues -- 1.80358 1.81628 1.82124 1.82970 1.83838 Beta virt. eigenvalues -- 1.85302 1.86214 1.86516 1.87142 1.87466 Beta virt. eigenvalues -- 1.89056 1.90466 1.90694 1.91804 1.93387 Beta virt. eigenvalues -- 1.95132 1.95703 1.97545 1.98540 1.99613 Beta virt. eigenvalues -- 2.01072 2.02097 2.02950 2.03669 2.05404 Beta virt. eigenvalues -- 2.06082 2.06195 2.07588 2.08333 2.09256 Beta virt. eigenvalues -- 2.10154 2.11140 2.12095 2.12434 2.13510 Beta virt. eigenvalues -- 2.15149 2.15767 2.17239 2.18168 2.20412 Beta virt. eigenvalues -- 2.21172 2.21554 2.22767 2.24085 2.25670 Beta virt. eigenvalues -- 2.26305 2.27860 2.28992 2.31272 2.31965 Beta virt. eigenvalues -- 2.33622 2.34915 2.36027 2.36190 2.38574 Beta virt. eigenvalues -- 2.39759 2.41363 2.43043 2.43549 2.45583 Beta virt. eigenvalues -- 2.47650 2.48400 2.49433 2.50916 2.51766 Beta virt. eigenvalues -- 2.52274 2.55558 2.55995 2.57367 2.58618 Beta virt. eigenvalues -- 2.60839 2.62676 2.65954 2.66814 2.68821 Beta virt. eigenvalues -- 2.70009 2.71043 2.72169 2.73588 2.74153 Beta virt. eigenvalues -- 2.74769 2.77121 2.78467 2.80486 2.82138 Beta virt. eigenvalues -- 2.83341 2.86859 2.87832 2.89395 2.91034 Beta virt. eigenvalues -- 2.94247 2.96329 2.97962 2.99104 2.99591 Beta virt. eigenvalues -- 3.01565 3.04700 3.05181 3.08208 3.10733 Beta virt. eigenvalues -- 3.13319 3.15080 3.17257 3.18747 3.19420 Beta virt. eigenvalues -- 3.21612 3.23742 3.24495 3.26377 3.27707 Beta virt. eigenvalues -- 3.29737 3.30910 3.32011 3.33494 3.35130 Beta virt. eigenvalues -- 3.35938 3.37154 3.37482 3.40507 3.41503 Beta virt. eigenvalues -- 3.42578 3.43879 3.45826 3.47354 3.48271 Beta virt. eigenvalues -- 3.48449 3.49272 3.50349 3.50898 3.52585 Beta virt. eigenvalues -- 3.54157 3.57081 3.57652 3.59114 3.59458 Beta virt. eigenvalues -- 3.60837 3.62700 3.63810 3.64773 3.65062 Beta virt. eigenvalues -- 3.67418 3.68371 3.69162 3.70631 3.71457 Beta virt. eigenvalues -- 3.71887 3.75176 3.76110 3.76526 3.78123 Beta virt. eigenvalues -- 3.78458 3.81942 3.84532 3.84890 3.85724 Beta virt. eigenvalues -- 3.87323 3.88321 3.89639 3.91523 3.92138 Beta virt. eigenvalues -- 3.93457 3.94921 3.95984 3.97056 3.99491 Beta virt. eigenvalues -- 4.00118 4.01158 4.02302 4.03927 4.05374 Beta virt. eigenvalues -- 4.06257 4.06704 4.08282 4.09806 4.09955 Beta virt. eigenvalues -- 4.12579 4.14009 4.14887 4.17024 4.17823 Beta virt. eigenvalues -- 4.19614 4.21539 4.22543 4.22918 4.24837 Beta virt. eigenvalues -- 4.26203 4.27532 4.28889 4.30021 4.30695 Beta virt. eigenvalues -- 4.33065 4.35736 4.35816 4.36689 4.39299 Beta virt. eigenvalues -- 4.42529 4.43277 4.45949 4.46298 4.47164 Beta virt. eigenvalues -- 4.48560 4.51411 4.52876 4.53485 4.54743 Beta virt. eigenvalues -- 4.55122 4.56556 4.57885 4.59447 4.60911 Beta virt. eigenvalues -- 4.61716 4.62894 4.63970 4.65156 4.67653 Beta virt. eigenvalues -- 4.71445 4.72226 4.74571 4.74704 4.74995 Beta virt. eigenvalues -- 4.77498 4.79190 4.82166 4.82419 4.84718 Beta virt. eigenvalues -- 4.87819 4.89931 4.90884 4.92528 4.95364 Beta virt. eigenvalues -- 4.95973 4.97683 4.99013 4.99757 5.01585 Beta virt. eigenvalues -- 5.02518 5.03983 5.05638 5.06187 5.07505 Beta virt. eigenvalues -- 5.09980 5.10305 5.13688 5.14522 5.16473 Beta virt. eigenvalues -- 5.17536 5.17826 5.20740 5.21354 5.23329 Beta virt. eigenvalues -- 5.25190 5.26392 5.26859 5.29200 5.31701 Beta virt. eigenvalues -- 5.34468 5.37201 5.37548 5.40390 5.42217 Beta virt. eigenvalues -- 5.43698 5.45718 5.47528 5.50894 5.53850 Beta virt. eigenvalues -- 5.55604 5.59170 5.62076 5.62828 5.67226 Beta virt. eigenvalues -- 5.67960 5.73256 5.77194 5.79419 5.82681 Beta virt. eigenvalues -- 5.84666 5.87532 5.89052 5.90505 5.91530 Beta virt. eigenvalues -- 5.93905 6.00255 6.02243 6.03699 6.11293 Beta virt. eigenvalues -- 6.15086 6.22009 6.26089 6.30575 6.33755 Beta virt. eigenvalues -- 6.37584 6.41488 6.42655 6.47441 6.50166 Beta virt. eigenvalues -- 6.51587 6.54347 6.55659 6.57309 6.57679 Beta virt. eigenvalues -- 6.60008 6.64423 6.66274 6.67798 6.70435 Beta virt. eigenvalues -- 6.70639 6.73566 6.75946 6.76944 6.80113 Beta virt. eigenvalues -- 6.86412 6.87694 6.92177 6.92907 6.96246 Beta virt. eigenvalues -- 6.96421 6.99096 6.99625 7.02971 7.05312 Beta virt. eigenvalues -- 7.06404 7.09701 7.11103 7.13864 7.14200 Beta virt. eigenvalues -- 7.20990 7.26323 7.33031 7.35729 7.40686 Beta virt. eigenvalues -- 7.42346 7.50319 7.58231 7.63683 7.68113 Beta virt. eigenvalues -- 7.77312 7.80721 7.95944 8.00995 8.17139 Beta virt. eigenvalues -- 8.36603 8.42621 14.14353 14.88907 14.98735 Beta virt. eigenvalues -- 15.52888 17.13031 17.48006 17.88291 18.72803 Beta virt. eigenvalues -- 18.94389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.564323 0.422392 0.399289 0.435419 -0.456984 -0.097022 2 H 0.422392 0.404129 -0.026206 -0.003508 -0.010642 0.000859 3 H 0.399289 -0.026206 0.369524 0.009867 -0.040674 -0.006427 4 H 0.435419 -0.003508 0.009867 0.398518 -0.084884 -0.041222 5 C -0.456984 -0.010642 -0.040674 -0.084884 6.553299 0.208832 6 H -0.097022 0.000859 -0.006427 -0.041222 0.208832 0.551244 7 C -0.097274 -0.048488 0.014897 0.026383 -0.392497 -0.079020 8 H -0.042487 -0.005557 -0.000585 -0.002404 0.029882 0.003495 9 C -0.045564 0.005087 -0.008478 -0.006824 0.068711 -0.026809 10 H -0.004210 -0.000555 -0.000819 0.000341 -0.011782 -0.008932 11 C -0.001653 0.000778 0.001483 -0.001101 -0.006023 0.009434 12 H 0.000690 0.000026 -0.000092 0.000018 0.014302 0.002459 13 H -0.000243 0.000015 0.000288 -0.000054 -0.004577 -0.002701 14 H -0.002230 0.000128 -0.000134 -0.000388 0.003817 0.000858 15 O 0.010784 -0.003620 -0.002514 0.011391 -0.471148 0.050789 16 O 0.019838 -0.004706 0.004550 -0.004668 -0.088139 0.008826 17 H -0.002171 -0.000194 0.000231 -0.000209 0.026795 -0.001808 18 H 0.010688 -0.007961 0.000336 0.004764 -0.168089 -0.001899 19 O -0.000909 0.000453 0.003296 0.001296 0.061654 0.037077 20 O -0.013617 -0.001404 0.001666 -0.003125 -0.225561 0.008805 7 8 9 10 11 12 1 C -0.097274 -0.042487 -0.045564 -0.004210 -0.001653 0.000690 2 H -0.048488 -0.005557 0.005087 -0.000555 0.000778 0.000026 3 H 0.014897 -0.000585 -0.008478 -0.000819 0.001483 -0.000092 4 H 0.026383 -0.002404 -0.006824 0.000341 -0.001101 0.000018 5 C -0.392497 0.029882 0.068711 -0.011782 -0.006023 0.014302 6 H -0.079020 0.003495 -0.026809 -0.008932 0.009434 0.002459 7 C 6.342509 0.235589 -0.144489 0.001668 0.059854 -0.001469 8 H 0.235589 0.549229 0.071812 -0.018481 0.021873 -0.012230 9 C -0.144489 0.071812 5.720027 0.421221 -0.382794 -0.011797 10 H 0.001668 -0.018481 0.421221 0.533212 -0.156206 -0.001202 11 C 0.059854 0.021873 -0.382794 -0.156206 6.327809 0.401484 12 H -0.001469 -0.012230 -0.011797 -0.001202 0.401484 0.365914 13 H -0.000590 0.002708 -0.049086 -0.018842 0.434482 -0.012217 14 H -0.020066 0.010402 -0.036722 -0.013153 0.426141 -0.007977 15 O 0.200316 -0.015328 0.000947 0.000528 -0.004632 -0.001194 16 O -0.015921 -0.013744 -0.009686 -0.025959 -0.003626 0.000363 17 H -0.004116 0.008068 0.000769 -0.006905 -0.001642 -0.000457 18 H 0.451511 -0.096142 -0.035650 0.017934 -0.064489 0.002069 19 O 0.058712 -0.008552 -0.187494 -0.099013 0.101027 -0.004056 20 O 0.083336 -0.003119 -0.041590 0.017691 -0.012260 0.001919 13 14 15 16 17 18 1 C -0.000243 -0.002230 0.010784 0.019838 -0.002171 0.010688 2 H 0.000015 0.000128 -0.003620 -0.004706 -0.000194 -0.007961 3 H 0.000288 -0.000134 -0.002514 0.004550 0.000231 0.000336 4 H -0.000054 -0.000388 0.011391 -0.004668 -0.000209 0.004764 5 C -0.004577 0.003817 -0.471148 -0.088139 0.026795 -0.168089 6 H -0.002701 0.000858 0.050789 0.008826 -0.001808 -0.001899 7 C -0.000590 -0.020066 0.200316 -0.015921 -0.004116 0.451511 8 H 0.002708 0.010402 -0.015328 -0.013744 0.008068 -0.096142 9 C -0.049086 -0.036722 0.000947 -0.009686 0.000769 -0.035650 10 H -0.018842 -0.013153 0.000528 -0.025959 -0.006905 0.017934 11 C 0.434482 0.426141 -0.004632 -0.003626 -0.001642 -0.064489 12 H -0.012217 -0.007977 -0.001194 0.000363 -0.000457 0.002069 13 H 0.391332 0.000247 -0.000370 0.000132 0.000265 -0.003133 14 H 0.000247 0.400795 -0.000537 -0.000404 -0.000099 -0.031246 15 O -0.000370 -0.000537 8.854845 -0.163078 0.024999 0.025180 16 O 0.000132 -0.000404 -0.163078 8.423647 0.192265 0.010503 17 H 0.000265 -0.000099 0.024999 0.192265 0.548750 -0.001564 18 H -0.003133 -0.031246 0.025180 0.010503 -0.001564 0.577033 19 O 0.017049 0.014833 0.002723 0.000894 -0.001249 0.003669 20 O -0.002332 -0.003409 0.008802 -0.000382 0.014599 0.000042 19 20 1 C -0.000909 -0.013617 2 H 0.000453 -0.001404 3 H 0.003296 0.001666 4 H 0.001296 -0.003125 5 C 0.061654 -0.225561 6 H 0.037077 0.008805 7 C 0.058712 0.083336 8 H -0.008552 -0.003119 9 C -0.187494 -0.041590 10 H -0.099013 0.017691 11 C 0.101027 -0.012260 12 H -0.004056 0.001919 13 H 0.017049 -0.002332 14 H 0.014833 -0.003409 15 O 0.002723 0.008802 16 O 0.000894 -0.000382 17 H -0.001249 0.014599 18 H 0.003669 0.000042 19 O 8.675038 -0.190363 20 O -0.190363 8.929294 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.012806 0.008256 -0.001717 -0.002323 -0.014859 0.009779 2 H 0.008256 0.008815 0.000516 -0.000120 -0.004454 -0.001317 3 H -0.001717 0.000516 0.002865 0.001302 -0.005081 0.000733 4 H -0.002323 -0.000120 0.001302 0.001878 0.000124 0.002736 5 C -0.014859 -0.004454 -0.005081 0.000124 0.820101 -0.017864 6 H 0.009779 -0.001317 0.000733 0.002736 -0.017864 -0.083712 7 C 0.006276 0.000892 0.001993 -0.001295 -0.093700 0.022169 8 H 0.002552 0.000466 -0.000265 -0.000113 0.002217 -0.003569 9 C -0.000600 0.000623 -0.000513 0.000148 0.064299 -0.011531 10 H -0.000550 0.000055 -0.000150 -0.000077 -0.001048 -0.000339 11 C 0.000503 -0.000233 -0.000067 0.000178 -0.015167 0.001331 12 H -0.000077 -0.000017 0.000037 0.000003 -0.000311 -0.000095 13 H 0.000019 -0.000007 -0.000025 0.000008 -0.000519 0.000161 14 H 0.000245 -0.000027 -0.000039 0.000032 -0.001692 -0.000067 15 O 0.005180 0.001753 0.000946 -0.000112 -0.061068 0.000911 16 O 0.000267 -0.000054 -0.000131 0.000140 -0.016488 0.004977 17 H -0.000196 0.000004 0.000041 -0.000028 0.007662 -0.001387 18 H -0.002317 0.000948 -0.000123 -0.000541 0.005351 0.001294 19 O -0.002649 0.000125 -0.000760 -0.000316 0.038708 -0.004980 20 O 0.005468 -0.000094 0.001723 0.000476 -0.157910 -0.024293 7 8 9 10 11 12 1 C 0.006276 0.002552 -0.000600 -0.000550 0.000503 -0.000077 2 H 0.000892 0.000466 0.000623 0.000055 -0.000233 -0.000017 3 H 0.001993 -0.000265 -0.000513 -0.000150 -0.000067 0.000037 4 H -0.001295 -0.000113 0.000148 -0.000077 0.000178 0.000003 5 C -0.093700 0.002217 0.064299 -0.001048 -0.015167 -0.000311 6 H 0.022169 -0.003569 -0.011531 -0.000339 0.001331 -0.000095 7 C 0.056776 -0.007458 -0.052006 0.005210 0.015989 -0.000649 8 H -0.007458 0.015889 0.007291 -0.000295 -0.004175 0.000273 9 C -0.052006 0.007291 0.101922 -0.003143 -0.028716 0.002907 10 H 0.005210 -0.000295 -0.003143 -0.001396 -0.001325 0.000276 11 C 0.015989 -0.004175 -0.028716 -0.001325 0.016774 -0.001641 12 H -0.000649 0.000273 0.002907 0.000276 -0.001641 -0.000590 13 H 0.001472 -0.000274 -0.004952 -0.000368 0.003075 0.000354 14 H 0.001820 -0.000431 -0.002687 0.000087 0.000306 -0.000073 15 O 0.004152 0.001015 -0.000832 0.000464 -0.000246 -0.000052 16 O 0.006857 -0.003323 -0.005953 -0.000195 0.001590 0.000090 17 H -0.002738 -0.000003 0.001865 -0.000070 -0.000279 0.000011 18 H -0.007440 0.005388 0.003995 0.000233 -0.001848 -0.000605 19 O -0.011420 0.001493 -0.007978 -0.002402 0.003330 -0.000220 20 O 0.041273 -0.001380 -0.021769 0.004442 0.006538 -0.000123 13 14 15 16 17 18 1 C 0.000019 0.000245 0.005180 0.000267 -0.000196 -0.002317 2 H -0.000007 -0.000027 0.001753 -0.000054 0.000004 0.000948 3 H -0.000025 -0.000039 0.000946 -0.000131 0.000041 -0.000123 4 H 0.000008 0.000032 -0.000112 0.000140 -0.000028 -0.000541 5 C -0.000519 -0.001692 -0.061068 -0.016488 0.007662 0.005351 6 H 0.000161 -0.000067 0.000911 0.004977 -0.001387 0.001294 7 C 0.001472 0.001820 0.004152 0.006857 -0.002738 -0.007440 8 H -0.000274 -0.000431 0.001015 -0.003323 -0.000003 0.005388 9 C -0.004952 -0.002687 -0.000832 -0.005953 0.001865 0.003995 10 H -0.000368 0.000087 0.000464 -0.000195 -0.000070 0.000233 11 C 0.003075 0.000306 -0.000246 0.001590 -0.000279 -0.001848 12 H 0.000354 -0.000073 -0.000052 0.000090 0.000011 -0.000605 13 H -0.000629 -0.000351 0.000025 0.000053 -0.000036 0.000185 14 H -0.000351 0.000265 0.000050 0.000069 -0.000020 0.000446 15 O 0.000025 0.000050 0.137551 -0.009557 -0.000181 -0.000108 16 O 0.000053 0.000069 -0.009557 0.010480 -0.001527 -0.000531 17 H -0.000036 -0.000020 -0.000181 -0.001527 0.002292 -0.000001 18 H 0.000185 0.000446 -0.000108 -0.000531 -0.000001 -0.002073 19 O 0.000828 -0.000082 -0.002072 -0.001211 0.000461 0.000813 20 O 0.000293 0.000771 0.010493 0.004149 -0.001836 -0.001825 19 20 1 C -0.002649 0.005468 2 H 0.000125 -0.000094 3 H -0.000760 0.001723 4 H -0.000316 0.000476 5 C 0.038708 -0.157910 6 H -0.004980 -0.024293 7 C -0.011420 0.041273 8 H 0.001493 -0.001380 9 C -0.007978 -0.021769 10 H -0.002402 0.004442 11 C 0.003330 0.006538 12 H -0.000220 -0.000123 13 H 0.000828 0.000293 14 H -0.000082 0.000771 15 O -0.002072 0.010493 16 O -0.001211 0.004149 17 H 0.000461 -0.001836 18 H 0.000813 -0.001825 19 O 0.071475 -0.035038 20 O -0.035038 0.535439 Mulliken charges and spin densities: 1 2 1 C -1.099059 0.000453 2 H 0.278974 0.016128 3 H 0.280502 0.001286 4 H 0.260390 0.002102 5 C 0.993707 0.548302 6 H 0.383162 -0.105063 7 C -0.670846 -0.011825 8 H 0.285570 0.015296 9 C 0.698409 0.042370 10 H 0.373463 -0.000590 11 C -1.149938 -0.004083 12 H 0.263443 -0.000501 13 H 0.247627 -0.000685 14 H 0.259145 -0.001378 15 O -0.528884 0.088312 16 O -0.330705 -0.010298 17 H 0.203672 0.004032 18 H 0.306445 0.001241 19 O -0.486086 0.048105 20 O -0.568991 0.366799 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.279194 0.019969 5 C 0.993707 0.548302 7 C -0.078831 0.004712 9 C 1.071872 0.041780 11 C -0.379723 -0.006648 15 O -0.528884 0.088312 16 O -0.127033 -0.006266 19 O -0.486086 0.048105 20 O -0.185829 0.261735 APT charges: 1 1 C -2.397755 2 H 0.731796 3 H 0.500579 4 H 0.749789 5 C 0.757039 6 H 0.463360 7 C -1.305638 8 H 0.634563 9 C 0.532198 10 H 0.651586 11 C -2.651069 12 H 0.643259 13 H 0.796939 14 H 0.627452 15 O -0.366502 16 O -0.685532 17 H 0.632380 18 H 0.618270 19 O -0.399576 20 O -0.533137 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.415591 5 C 0.757039 7 C -0.052805 9 C 1.183785 11 C -0.583419 15 O -0.366502 16 O -0.053153 19 O -0.399576 20 O -0.069777 Electronic spatial extent (au): = 1315.0288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3255 Y= -0.1435 Z= -2.1045 Tot= 2.1344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0702 YY= -52.6789 ZZ= -57.5103 XY= 4.3697 XZ= -5.6167 YZ= 4.9153 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0162 YY= 2.4076 ZZ= -2.4238 XY= 4.3697 XZ= -5.6167 YZ= 4.9153 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9985 YYY= 7.0223 ZZZ= -1.9923 XYY= -4.2478 XXY= -0.8507 XXZ= 2.8555 XZZ= -8.8211 YZZ= 8.3984 YYZ= 8.5000 XYZ= -3.5296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -946.6999 YYYY= -372.6276 ZZZZ= -341.1987 XXXY= 6.2216 XXXZ= -3.6528 YYYX= -14.7403 YYYZ= 17.6043 ZZZX= 0.0415 ZZZY= 2.6990 XXYY= -219.9507 XXZZ= -209.9279 YYZZ= -111.0787 XXYZ= 9.7924 YYXZ= -10.1421 ZZXY= -6.4734 N-N= 5.095581423688D+02 E-N=-2.185916368090D+03 KE= 4.946453219163D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.823 1.201 92.182 5.029 1.575 96.441 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00009 -0.09927 -0.03542 -0.03311 2 H(1) 0.01355 60.58176 21.61708 20.20790 3 H(1) 0.00215 9.62009 3.43269 3.20892 4 H(1) 0.00188 8.40829 3.00029 2.80471 5 C(13) 0.09582 107.71584 38.43569 35.93014 6 H(1) -0.01786 -79.84201 -28.48961 -26.63243 7 C(13) 0.02075 23.32739 8.32379 7.78118 8 H(1) 0.00991 44.29339 15.80498 14.77468 9 C(13) 0.00084 0.94756 0.33811 0.31607 10 H(1) 0.00058 2.57087 0.91735 0.85755 11 C(13) -0.00204 -2.29444 -0.81871 -0.76534 12 H(1) -0.00015 -0.68726 -0.24523 -0.22924 13 H(1) -0.00008 -0.35191 -0.12557 -0.11738 14 H(1) -0.00001 -0.03471 -0.01239 -0.01158 15 O(17) 0.01568 -9.50758 -3.39254 -3.17139 16 O(17) 0.02432 -14.74132 -5.26007 -4.91717 17 H(1) 0.00169 7.53510 2.68871 2.51344 18 H(1) 0.00109 4.89024 1.74496 1.63121 19 O(17) 0.01553 -9.41185 -3.35838 -3.13946 20 O(17) 0.04382 -26.56381 -9.47863 -8.86073 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001601 0.004666 -0.006267 2 Atom -0.001945 0.000463 0.001482 3 Atom -0.007233 0.013134 -0.005901 4 Atom 0.006064 0.000133 -0.006197 5 Atom -0.256598 -0.337407 0.594005 6 Atom 0.012592 -0.106984 0.094391 7 Atom -0.009847 -0.025929 0.035776 8 Atom -0.002485 -0.001481 0.003966 9 Atom 0.013332 -0.023353 0.010021 10 Atom -0.000322 0.002770 -0.002448 11 Atom 0.001635 -0.002304 0.000669 12 Atom 0.001518 -0.001668 0.000150 13 Atom 0.002759 -0.001803 -0.000956 14 Atom 0.002273 -0.002292 0.000019 15 Atom -0.263011 -0.181831 0.444843 16 Atom 0.001175 -0.013581 0.012406 17 Atom -0.003451 0.008072 -0.004621 18 Atom -0.000341 -0.003374 0.003715 19 Atom 0.100095 -0.078499 -0.021596 20 Atom 0.276046 -0.710471 0.434425 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.016833 0.012272 0.012331 2 Atom 0.004811 0.004392 0.003987 3 Atom 0.002282 0.001094 0.002846 4 Atom 0.009584 -0.000744 -0.001483 5 Atom -0.001245 0.276699 -0.016762 6 Atom 0.018162 0.150008 0.018514 7 Atom 0.004063 -0.019894 0.000610 8 Atom 0.000122 -0.005035 -0.005293 9 Atom 0.007713 0.020399 0.000914 10 Atom 0.005688 -0.001228 -0.003659 11 Atom 0.000662 -0.002014 -0.000438 12 Atom 0.001045 -0.002065 -0.000718 13 Atom 0.001072 -0.001772 -0.000586 14 Atom -0.000873 -0.002337 0.000550 15 Atom -0.018330 0.113674 -0.245406 16 Atom -0.003762 0.011897 0.021318 17 Atom -0.002198 0.001413 0.003392 18 Atom -0.004444 -0.007078 0.003785 19 Atom 0.167734 0.220282 0.075803 20 Atom 0.381767 1.190639 0.428083 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0152 -2.042 -0.729 -0.681 -0.5805 -0.0135 0.8141 1 C(13) Bbb -0.0135 -1.807 -0.645 -0.603 -0.5400 0.7548 -0.3725 Bcc 0.0287 3.849 1.373 1.284 0.6095 0.6559 0.4454 Baa -0.0060 -3.175 -1.133 -1.059 0.8422 -0.4838 -0.2381 2 H(1) Bbb -0.0029 -1.564 -0.558 -0.522 -0.1611 -0.6472 0.7451 Bcc 0.0089 4.738 1.691 1.581 0.5146 0.5892 0.6230 Baa -0.0079 -4.199 -1.498 -1.401 0.8953 -0.0371 -0.4439 3 H(1) Bbb -0.0060 -3.179 -1.134 -1.060 0.4306 -0.1832 0.8838 Bcc 0.0138 7.378 2.633 2.461 0.1141 0.9824 0.1480 Baa -0.0074 -3.967 -1.415 -1.323 -0.4616 0.6932 0.5535 4 H(1) Bbb -0.0058 -3.100 -1.106 -1.034 0.3815 -0.4082 0.8294 Bcc 0.0132 7.066 2.521 2.357 0.8009 0.5940 -0.0760 Baa -0.3418 -45.865 -16.366 -15.299 0.7209 -0.6555 -0.2249 5 C(13) Bbb -0.3346 -44.896 -16.020 -14.976 0.6320 0.7550 -0.1747 Bcc 0.6764 90.761 32.386 30.275 0.2843 -0.0162 0.9586 Baa -0.1103 -58.845 -20.997 -19.629 -0.3303 0.9306 0.1579 6 H(1) Bbb -0.1008 -53.766 -19.185 -17.934 0.7239 0.3571 -0.5903 Bcc 0.2111 112.611 40.182 37.563 0.6057 0.0807 0.7916 Baa -0.0275 -3.693 -1.318 -1.232 -0.3467 0.9305 -0.1179 7 C(13) Bbb -0.0157 -2.110 -0.753 -0.704 0.8696 0.3660 0.3316 Bcc 0.0432 5.803 2.071 1.936 -0.3517 -0.0124 0.9360 Baa -0.0068 -3.645 -1.301 -1.216 0.6317 0.5379 0.5582 8 H(1) Bbb -0.0021 -1.121 -0.400 -0.374 -0.6818 0.7283 0.0696 Bcc 0.0089 4.766 1.701 1.590 -0.3691 -0.4246 0.8268 Baa -0.0253 -3.395 -1.211 -1.132 -0.2565 0.9586 0.1233 9 C(13) Bbb -0.0076 -1.014 -0.362 -0.338 -0.6232 -0.2616 0.7370 Bcc 0.0329 4.409 1.573 1.471 0.7388 0.1122 0.6645 Baa -0.0055 -2.916 -1.040 -0.973 -0.5683 0.6285 0.5310 10 H(1) Bbb -0.0029 -1.548 -0.552 -0.516 0.6120 -0.1084 0.7834 Bcc 0.0084 4.464 1.593 1.489 0.5499 0.7702 -0.3231 Baa -0.0024 -0.324 -0.116 -0.108 -0.1360 0.9894 0.0518 11 C(13) Bbb -0.0009 -0.123 -0.044 -0.041 0.6122 0.0428 0.7896 Bcc 0.0033 0.447 0.160 0.149 0.7789 0.1391 -0.6115 Baa -0.0020 -1.062 -0.379 -0.354 -0.2251 0.9684 0.1076 12 H(1) Bbb -0.0013 -0.715 -0.255 -0.238 0.5747 0.0427 0.8172 Bcc 0.0033 1.777 0.634 0.593 0.7868 0.2458 -0.5661 Baa -0.0021 -1.128 -0.402 -0.376 -0.0754 0.9314 0.3560 13 H(1) Bbb -0.0016 -0.865 -0.309 -0.288 0.4194 -0.2943 0.8588 Bcc 0.0037 1.993 0.711 0.665 0.9046 0.2141 -0.3685 Baa -0.0025 -1.314 -0.469 -0.438 0.1384 0.9865 -0.0882 14 H(1) Bbb -0.0014 -0.773 -0.276 -0.258 0.5320 0.0011 0.8467 Bcc 0.0039 2.087 0.745 0.696 0.8353 -0.1641 -0.5247 Baa -0.2932 21.218 7.571 7.078 0.7995 -0.5222 -0.2968 15 O(17) Bbb -0.2522 18.249 6.512 6.087 0.5843 0.7906 0.1831 Bcc 0.5454 -39.467 -14.083 -13.165 0.1390 -0.3198 0.9372 Baa -0.0285 2.061 0.735 0.688 0.3061 0.8048 -0.5086 16 O(17) Bbb 0.0011 -0.083 -0.030 -0.028 0.8940 -0.4266 -0.1370 Bcc 0.0273 -1.978 -0.706 -0.660 0.3272 0.4128 0.8500 Baa -0.0067 -3.560 -1.270 -1.188 -0.5329 -0.2643 0.8039 17 H(1) Bbb -0.0025 -1.338 -0.477 -0.446 0.8341 -0.0036 0.5517 Bcc 0.0092 4.898 1.748 1.634 -0.1429 0.9644 0.2224 Baa -0.0068 -3.641 -1.299 -1.215 0.7168 0.6520 0.2472 18 H(1) Bbb -0.0045 -2.377 -0.848 -0.793 -0.3840 0.6649 -0.6406 Bcc 0.0113 6.018 2.147 2.007 -0.5821 0.3643 0.7270 Baa -0.2141 15.489 5.527 5.167 0.6598 -0.5054 -0.5561 19 O(17) Bbb -0.1304 9.434 3.366 3.147 0.0507 0.7683 -0.6381 Bcc 0.3444 -24.923 -8.893 -8.314 0.7497 0.3928 0.5325 Baa -0.8571 62.016 22.129 20.686 0.2897 0.7963 -0.5310 20 O(17) Bbb -0.8287 59.962 21.396 20.001 0.6898 -0.5583 -0.4610 Bcc 1.6857 -121.978 -43.525 -40.688 0.6636 0.2327 0.7110 --------------------------------------------------------------------------------- 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 0.000872169 0.000018498 0.000336598 2 1 0.001935594 0.000994837 0.003857475 3 1 -0.001804139 0.003509764 -0.000582468 4 1 0.003384970 0.000760456 -0.002165101 5 6 -0.005197786 0.005103003 -0.005718611 6 1 0.008769186 0.002271265 0.007713054 7 6 0.001087149 -0.000005319 0.001291965 8 1 0.000301992 -0.002465358 0.003216117 9 6 -0.000607130 -0.005011480 0.005219633 10 1 0.000173110 -0.002846007 -0.001209082 11 6 -0.001120079 0.000381003 -0.000001596 12 1 -0.000392341 -0.002064286 0.003431494 13 1 -0.003427355 -0.001223135 -0.001958276 14 1 -0.001297672 0.003435985 0.001056021 15 8 0.014194010 0.007330178 0.001964549 16 8 -0.007903088 -0.013661583 0.009713729 17 1 0.000713403 -0.002524938 -0.011655202 18 1 -0.000950928 0.003002313 0.001927979 19 8 -0.012512482 0.007780201 0.000681545 20 8 0.003781417 -0.004785396 -0.017119821 ------------------------------------------------------------------- Cartesian Forces: Max 0.017119821 RMS 0.005351193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017764431 RMS 0.004092344 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.16916 0.00198 0.00254 0.00283 0.00424 Eigenvalues --- 0.01029 0.02405 0.02859 0.03608 0.03921 Eigenvalues --- 0.04250 0.04376 0.04431 0.04543 0.05562 Eigenvalues --- 0.05661 0.05955 0.07058 0.07482 0.10929 Eigenvalues --- 0.11640 0.12106 0.12294 0.13103 0.14188 Eigenvalues --- 0.14631 0.15159 0.17012 0.17503 0.18744 Eigenvalues --- 0.19926 0.22084 0.23740 0.24393 0.26454 Eigenvalues --- 0.27427 0.28855 0.30347 0.30582 0.32019 Eigenvalues --- 0.32367 0.32718 0.33005 0.33038 0.33203 Eigenvalues --- 0.33429 0.33696 0.33799 0.33867 0.43640 Eigenvalues --- 0.47569 0.63605 0.75154 1.60472 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94774 -0.16254 -0.09280 0.08723 -0.08543 D14 D9 D10 D11 A7 1 -0.06485 -0.05632 0.05471 0.04802 -0.04752 RFO step: Lambda0=5.766011263D-04 Lambda=-4.39306477D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04471017 RMS(Int)= 0.00272965 Iteration 2 RMS(Cart)= 0.00254437 RMS(Int)= 0.00000880 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07838 -0.00434 0.00000 -0.01308 -0.01308 2.06530 R2 2.06828 -0.00393 0.00000 -0.01159 -0.01159 2.05669 R3 2.06806 -0.00403 0.00000 -0.01171 -0.01171 2.05635 R4 2.85835 -0.00694 0.00000 -0.01782 -0.01782 2.84053 R5 2.88300 -0.00765 0.00000 -0.01845 -0.01845 2.86455 R6 2.64771 -0.01128 0.00000 -0.02000 -0.02000 2.62771 R7 2.27138 -0.01190 0.00000 0.05072 0.05072 2.32210 R8 2.07399 -0.00403 0.00000 -0.01206 -0.01206 2.06192 R9 2.92862 -0.00701 0.00000 -0.02047 -0.02047 2.90815 R10 2.07197 -0.00367 0.00000 -0.01087 -0.01087 2.06109 R11 2.06976 -0.00306 0.00000 -0.00770 -0.00770 2.06206 R12 2.87645 -0.00670 0.00000 -0.02002 -0.02002 2.85643 R13 2.71587 -0.01015 0.00000 -0.03032 -0.03032 2.68555 R14 2.07088 -0.00400 0.00000 -0.01207 -0.01207 2.05881 R15 2.06839 -0.00410 0.00000 -0.01168 -0.01168 2.05671 R16 2.07110 -0.00376 0.00000 -0.01077 -0.01077 2.06033 R17 2.74358 -0.01776 0.00000 -0.06830 -0.06830 2.67528 R18 1.84717 -0.01189 0.00000 -0.02295 -0.02295 1.82422 R19 2.69010 -0.01587 0.00000 -0.07140 -0.07140 2.61870 A1 1.89131 0.00074 0.00000 0.00302 0.00301 1.89432 A2 1.89026 0.00090 0.00000 0.00489 0.00488 1.89514 A3 1.93498 -0.00101 0.00000 -0.00498 -0.00499 1.92999 A4 1.89555 0.00069 0.00000 0.00332 0.00331 1.89886 A5 1.91157 -0.00062 0.00000 -0.00239 -0.00240 1.90917 A6 1.93907 -0.00063 0.00000 -0.00347 -0.00348 1.93560 A7 2.06511 -0.00050 0.00000 -0.01135 -0.01135 2.05375 A8 1.86496 0.00102 0.00000 0.00954 0.00954 1.87450 A9 2.04049 -0.00010 0.00000 -0.00018 -0.00016 2.04033 A10 1.90995 0.00011 0.00000 0.00063 0.00062 1.91057 A11 1.98595 -0.00139 0.00000 -0.00571 -0.00571 1.98024 A12 1.88758 0.00034 0.00000 0.00161 0.00160 1.88918 A13 1.90392 0.00058 0.00000 0.00125 0.00125 1.90517 A14 1.89029 0.00006 0.00000 0.00300 0.00300 1.89329 A15 1.88381 0.00034 0.00000 -0.00039 -0.00039 1.88341 A16 1.91563 0.00033 0.00000 -0.00233 -0.00234 1.91329 A17 1.97282 -0.00156 0.00000 -0.00598 -0.00599 1.96683 A18 1.89253 0.00062 0.00000 -0.00277 -0.00275 1.88978 A19 1.93679 0.00049 0.00000 -0.00107 -0.00110 1.93569 A20 1.88653 -0.00011 0.00000 0.00329 0.00327 1.88980 A21 1.85623 0.00030 0.00000 0.00959 0.00958 1.86581 A22 1.91913 -0.00039 0.00000 -0.00259 -0.00259 1.91653 A23 1.92930 -0.00046 0.00000 0.00119 0.00119 1.93049 A24 1.93642 -0.00079 0.00000 -0.00537 -0.00538 1.93104 A25 1.89253 0.00051 0.00000 0.00268 0.00269 1.89522 A26 1.89183 0.00053 0.00000 0.00129 0.00128 1.89311 A27 1.89358 0.00067 0.00000 0.00304 0.00304 1.89662 A28 1.92778 -0.00387 0.00000 0.00194 0.00194 1.92972 A29 1.76328 -0.00113 0.00000 0.01899 0.01899 1.78226 A30 1.88644 -0.00173 0.00000 0.00511 0.00511 1.89155 A31 1.73312 -0.00011 0.00000 0.00447 0.00447 1.73759 D1 -1.07532 -0.00015 0.00000 0.00285 0.00286 -1.07245 D2 1.27159 0.00029 0.00000 0.00181 0.00180 1.27339 D3 1.01091 -0.00026 0.00000 0.00196 0.00198 1.01288 D4 -2.92537 0.00019 0.00000 0.00092 0.00091 -2.92446 D5 3.10497 -0.00020 0.00000 0.00234 0.00235 3.10732 D6 -0.83131 0.00025 0.00000 0.00130 0.00128 -0.83003 D7 1.81369 0.00059 0.00000 -0.00320 -0.00319 1.81050 D8 -2.33486 0.00047 0.00000 -0.00508 -0.00508 -2.33993 D9 -0.24204 0.00026 0.00000 -0.00806 -0.00806 -0.25010 D10 -0.45541 -0.00036 0.00000 -0.00553 -0.00553 -0.46095 D11 1.67923 -0.00049 0.00000 -0.00741 -0.00742 1.67181 D12 -2.51115 -0.00069 0.00000 -0.01039 -0.01040 -2.52154 D13 -3.08716 0.00023 0.00000 -0.00567 -0.00567 -3.09283 D14 -0.72730 0.00045 0.00000 -0.01268 -0.01267 -0.73997 D15 -1.23874 -0.00015 0.00000 -0.01126 -0.01125 -1.24999 D16 2.87209 0.00010 0.00000 -0.00374 -0.00374 2.86835 D17 0.81852 0.00026 0.00000 -0.01024 -0.01024 0.80829 D18 0.89922 -0.00053 0.00000 -0.01346 -0.01346 0.88576 D19 -1.27314 -0.00028 0.00000 -0.00594 -0.00594 -1.27908 D20 2.95648 -0.00012 0.00000 -0.01244 -0.01244 2.94404 D21 2.94950 0.00005 0.00000 -0.00943 -0.00943 2.94008 D22 0.77715 0.00030 0.00000 -0.00191 -0.00191 0.77524 D23 -1.27642 0.00046 0.00000 -0.00840 -0.00841 -1.28483 D24 1.04553 -0.00021 0.00000 -0.00583 -0.00581 1.03972 D25 3.13454 -0.00012 0.00000 -0.00340 -0.00339 3.13115 D26 -1.04712 -0.00011 0.00000 -0.00233 -0.00232 -1.04944 D27 -1.11524 0.00015 0.00000 0.00252 0.00253 -1.11271 D28 0.97377 0.00024 0.00000 0.00495 0.00495 0.97872 D29 3.07530 0.00025 0.00000 0.00602 0.00602 3.08132 D30 3.12025 -0.00015 0.00000 -0.00643 -0.00643 3.11382 D31 -1.07393 -0.00006 0.00000 -0.00400 -0.00401 -1.07793 D32 1.02760 -0.00005 0.00000 -0.00293 -0.00294 1.02466 D33 -1.18767 -0.00107 0.00000 -0.00186 -0.00186 -1.18953 D34 0.88804 -0.00040 0.00000 -0.00434 -0.00435 0.88369 D35 2.96889 0.00027 0.00000 0.00128 0.00130 2.97019 D36 -1.62864 0.00171 0.00000 0.17280 0.17280 -1.45584 D37 0.96479 -0.00024 0.00000 0.01464 0.01464 0.97943 Item Value Threshold Converged? Maximum Force 0.017764 0.000450 NO RMS Force 0.004092 0.000300 NO Maximum Displacement 0.266503 0.001800 NO RMS Displacement 0.044393 0.001200 NO Predicted change in Energy=-2.008223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.841351 -1.671354 -0.386991 2 1 0 -2.195091 -1.736355 -1.419024 3 1 0 -1.196639 -2.525273 -0.187783 4 1 0 -2.701378 -1.718658 0.278016 5 6 0 -1.067109 -0.400871 -0.172831 6 1 0 -0.529794 -0.437560 1.019130 7 6 0 0.192396 -0.197557 -0.991440 8 1 0 -0.006429 0.514582 -1.793858 9 6 0 1.389370 0.298460 -0.161066 10 1 0 1.228219 1.337829 0.129530 11 6 0 2.707011 0.138675 -0.884319 12 1 0 2.687322 0.702455 -1.816373 13 1 0 3.527329 0.508788 -0.272249 14 1 0 2.892035 -0.909895 -1.118797 15 8 0 -1.982237 0.645939 -0.155785 16 8 0 -1.315268 1.887387 -0.021022 17 1 0 -1.185575 1.945117 0.933817 18 1 0 0.467313 -1.153816 -1.438185 19 8 0 1.468505 -0.487494 1.020303 20 8 0 0.372971 -0.192060 1.815814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092908 0.000000 3 H 1.088354 1.770664 0.000000 4 H 1.088172 1.771041 1.769700 0.000000 5 C 1.503145 2.146825 2.128400 2.147245 0.000000 6 H 2.284646 3.225628 2.501973 2.627973 1.307985 7 C 2.583325 2.872425 2.827286 3.507022 1.515854 8 H 3.181907 3.161876 3.638241 4.067281 2.142621 9 C 3.790616 4.309442 3.829050 4.582115 2.554113 10 H 4.329462 4.854655 4.572109 4.980552 2.895346 11 C 4.920482 5.275628 4.777056 5.835356 3.878313 12 H 5.309142 5.472078 5.306193 6.267882 4.244327 13 H 5.795594 6.253147 5.615028 6.637853 4.684680 14 H 4.849774 5.162560 4.493717 5.821637 4.102290 15 O 2.333057 2.704885 3.267227 2.509316 1.390525 16 O 3.615983 3.982462 4.417403 3.874827 2.306675 17 H 3.905565 4.484218 4.608958 4.018828 2.596606 18 H 2.588974 2.725457 2.492617 3.647602 2.126617 19 O 3.786442 4.575139 3.565810 4.410746 2.803642 20 O 3.455993 4.409531 3.452819 3.761243 2.464172 6 7 8 9 10 6 H 0.000000 7 C 2.149780 0.000000 8 H 3.015524 1.091122 0.000000 9 C 2.370185 1.538928 2.158928 0.000000 10 H 2.652170 2.164928 2.429303 1.091194 0.000000 11 C 3.798957 2.539254 2.886403 1.511557 2.157009 12 H 4.437290 2.777623 2.700389 2.141946 2.513806 13 H 4.361591 3.483954 3.847437 2.151155 2.476821 14 H 4.062357 2.794941 3.299384 2.152992 3.062494 15 O 2.159626 2.477667 2.569893 3.389469 3.296535 16 O 2.665382 2.749864 2.596266 3.139963 2.606531 17 H 2.472746 3.193191 3.298033 3.246627 2.615736 18 H 2.746934 1.090684 1.770449 2.142505 3.040560 19 O 1.998923 2.399922 3.331529 1.421133 2.045244 20 O 1.228804 2.813062 3.697705 2.276343 2.432194 11 12 13 14 15 11 C 0.000000 12 H 1.089476 0.000000 13 H 1.088364 1.768456 0.000000 14 H 1.090282 1.768669 1.770002 0.000000 15 O 4.772538 4.956362 5.512502 5.206394 0.000000 16 O 4.470123 4.544015 5.041268 5.170231 1.415698 17 H 4.660587 4.909897 5.072385 5.384349 1.873437 18 H 2.644531 2.918425 3.672514 2.457800 3.299085 19 O 2.356602 3.308810 2.627170 2.603960 3.817783 20 O 3.584390 4.398769 3.847229 3.933563 3.183779 16 17 18 19 20 16 O 0.000000 17 H 0.965334 0.000000 18 H 3.799323 4.238138 0.000000 19 O 3.804446 3.601280 2.736884 0.000000 20 O 3.247801 2.788280 3.394465 1.385755 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 -1.846043 -1.687752 -0.273786 2 1 0 -2.200132 -1.820225 -1.299223 3 1 0 -1.206405 -2.530057 -0.017077 4 1 0 -2.706354 -1.684947 0.392529 5 6 0 -1.064297 -0.410299 -0.145600 6 1 0 -0.527243 -0.369563 1.046347 7 6 0 0.196414 -0.270188 -0.975533 8 1 0 0.001833 0.387285 -1.824306 9 6 0 1.396280 0.273707 -0.180047 10 1 0 1.241279 1.331266 0.039611 11 6 0 2.712973 0.057653 -0.890290 12 1 0 2.696650 0.557293 -1.858304 13 1 0 3.535450 0.463413 -0.304265 14 1 0 2.891791 -1.005435 -1.053326 15 8 0 -1.973209 0.640658 -0.199694 16 8 0 -1.298904 1.884412 -0.148808 17 1 0 -1.168899 2.005741 0.800006 18 1 0 0.465676 -1.256047 -1.356548 19 8 0 1.470725 -0.431107 1.051747 20 8 0 0.376937 -0.076146 1.825016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1685001 1.1335443 1.0855431 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 515.6076435341 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 = 515.5954475094 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999381 0.035124 0.000452 0.001790 Ang= 4.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -497.829571453 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 -0.000085755 -0.000077007 -0.000143340 2 1 -0.000020876 -0.000032921 -0.000029598 3 1 0.000004831 -0.000025417 0.000016746 4 1 -0.000013709 0.000010133 0.000018066 5 6 -0.000382450 -0.000363902 -0.000260577 6 1 -0.000019595 -0.000195540 0.000349769 7 6 0.000022793 0.000020228 -0.000233639 8 1 -0.000039846 0.000048076 0.000010245 9 6 0.000153824 0.000200979 -0.000372766 10 1 -0.000056622 0.000090232 -0.000067179 11 6 0.000121385 0.000011012 -0.000024187 12 1 -0.000016539 -0.000011799 -0.000021963 13 1 0.000023871 0.000014479 0.000004829 14 1 -0.000013746 -0.000003897 -0.000006721 15 8 -0.000967866 -0.001444323 -0.000754840 16 8 0.000608447 0.001777112 -0.000011635 17 1 0.000278053 0.000016437 0.000461941 18 1 0.000038652 0.000015414 -0.000018504 19 8 0.000868934 -0.000498519 -0.000457278 20 8 -0.000503787 0.000449224 0.001540631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777112 RMS 0.000452715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002880517 RMS 0.000642157 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.16700 -0.00071 0.00199 0.00282 0.00420 Eigenvalues --- 0.01009 0.02424 0.02863 0.03604 0.03918 Eigenvalues --- 0.04250 0.04377 0.04431 0.04542 0.05562 Eigenvalues --- 0.05661 0.05955 0.07058 0.07482 0.10930 Eigenvalues --- 0.11642 0.12106 0.12293 0.13102 0.14188 Eigenvalues --- 0.14631 0.15159 0.17081 0.17642 0.18748 Eigenvalues --- 0.19948 0.22126 0.23812 0.24420 0.26455 Eigenvalues --- 0.27541 0.29033 0.30491 0.30635 0.32012 Eigenvalues --- 0.32358 0.32724 0.32999 0.33036 0.33201 Eigenvalues --- 0.33434 0.33703 0.33807 0.33948 0.43752 Eigenvalues --- 0.47630 0.63612 0.75155 1.61280 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94864 -0.15619 -0.09099 0.08810 -0.08432 D14 D9 D10 D11 A7 1 -0.06599 -0.05614 0.05539 0.04856 -0.04711 RFO step: Lambda0=8.587086111D-06 Lambda=-1.00372384D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09445312 RMS(Int)= 0.05334783 Iteration 2 RMS(Cart)= 0.03756217 RMS(Int)= 0.03192831 Iteration 3 RMS(Cart)= 0.03760610 RMS(Int)= 0.01098392 Iteration 4 RMS(Cart)= 0.01831669 RMS(Int)= 0.00094144 Iteration 5 RMS(Cart)= 0.00092606 RMS(Int)= 0.00001902 Iteration 6 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001899 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06530 0.00004 0.00000 -0.00016 -0.00016 2.06514 R2 2.05669 0.00002 0.00000 -0.00016 -0.00016 2.05653 R3 2.05635 0.00002 0.00000 -0.00069 -0.00069 2.05566 R4 2.84053 0.00018 0.00000 0.00055 0.00055 2.84108 R5 2.86455 0.00013 0.00000 0.00369 0.00369 2.86824 R6 2.62771 0.00031 0.00000 -0.00286 -0.00286 2.62486 R7 2.32210 -0.00017 0.00000 0.02598 0.02598 2.34808 R8 2.06192 0.00003 0.00000 0.00118 0.00118 2.06310 R9 2.90815 0.00096 0.00000 0.00140 0.00140 2.90955 R10 2.06109 0.00000 0.00000 -0.00053 -0.00053 2.06057 R11 2.06206 0.00008 0.00000 -0.00002 -0.00002 2.06204 R12 2.85643 0.00013 0.00000 0.00125 0.00125 2.85767 R13 2.68555 0.00135 0.00000 0.00514 0.00514 2.69070 R14 2.05881 0.00001 0.00000 -0.00031 -0.00031 2.05850 R15 2.05671 0.00002 0.00000 -0.00035 -0.00035 2.05636 R16 2.06033 0.00001 0.00000 -0.00046 -0.00046 2.05987 R17 2.67528 0.00204 0.00000 0.01858 0.01858 2.69386 R18 1.82422 0.00050 0.00000 0.01180 0.01180 1.83602 R19 2.61870 0.00155 0.00000 0.01266 0.01266 2.63136 A1 1.89432 -0.00001 0.00000 -0.00156 -0.00156 1.89276 A2 1.89514 -0.00001 0.00000 -0.00005 -0.00006 1.89509 A3 1.92999 0.00005 0.00000 -0.00294 -0.00295 1.92705 A4 1.89886 0.00000 0.00000 0.00218 0.00218 1.90104 A5 1.90917 0.00001 0.00000 0.00502 0.00502 1.91419 A6 1.93560 -0.00004 0.00000 -0.00259 -0.00260 1.93300 A7 2.05375 -0.00001 0.00000 0.00035 0.00035 2.05410 A8 1.87450 0.00012 0.00000 0.00457 0.00457 1.87907 A9 2.04033 -0.00019 0.00000 -0.00293 -0.00293 2.03740 A10 1.91057 -0.00078 0.00000 -0.01359 -0.01356 1.89701 A11 1.98024 0.00217 0.00000 0.01702 0.01701 1.99726 A12 1.88918 -0.00051 0.00000 -0.00253 -0.00263 1.88655 A13 1.90517 -0.00067 0.00000 -0.00717 -0.00711 1.89806 A14 1.89329 0.00028 0.00000 0.00350 0.00348 1.89677 A15 1.88341 -0.00054 0.00000 0.00274 0.00270 1.88611 A16 1.91329 0.00006 0.00000 -0.00085 -0.00090 1.91238 A17 1.96683 -0.00113 0.00000 -0.00223 -0.00223 1.96460 A18 1.88978 0.00183 0.00000 0.01149 0.01148 1.90126 A19 1.93569 0.00037 0.00000 -0.00674 -0.00675 1.92894 A20 1.88980 -0.00027 0.00000 0.00408 0.00404 1.89385 A21 1.86581 -0.00081 0.00000 -0.00504 -0.00503 1.86078 A22 1.91653 -0.00001 0.00000 -0.00243 -0.00243 1.91410 A23 1.93049 0.00003 0.00000 0.00210 0.00210 1.93259 A24 1.93104 -0.00002 0.00000 -0.00183 -0.00183 1.92921 A25 1.89522 0.00000 0.00000 0.00086 0.00086 1.89608 A26 1.89311 0.00000 0.00000 -0.00033 -0.00034 1.89277 A27 1.89662 0.00001 0.00000 0.00167 0.00167 1.89829 A28 1.92972 0.00010 0.00000 0.00724 0.00724 1.93696 A29 1.78226 0.00016 0.00000 0.01895 0.01895 1.80121 A30 1.89155 0.00288 0.00000 0.00686 0.00686 1.89841 A31 1.73759 0.00048 0.00000 -0.01516 -0.01516 1.72243 D1 -1.07245 0.00009 0.00000 0.00753 0.00754 -1.06491 D2 1.27339 -0.00009 0.00000 0.00830 0.00831 1.28169 D3 1.01288 0.00011 0.00000 0.00696 0.00695 1.01984 D4 -2.92446 -0.00007 0.00000 0.00772 0.00773 -2.91674 D5 3.10732 0.00008 0.00000 0.01127 0.01126 3.11858 D6 -0.83003 -0.00009 0.00000 0.01203 0.01203 -0.81800 D7 1.81050 -0.00022 0.00000 -0.07266 -0.07262 1.73787 D8 -2.33993 -0.00016 0.00000 -0.08015 -0.08017 -2.42010 D9 -0.25010 0.00017 0.00000 -0.06776 -0.06777 -0.31787 D10 -0.46095 -0.00019 0.00000 -0.07700 -0.07697 -0.53792 D11 1.67181 -0.00013 0.00000 -0.08450 -0.08452 1.58729 D12 -2.52154 0.00021 0.00000 -0.07211 -0.07212 -2.59366 D13 -3.09283 -0.00015 0.00000 -0.07969 -0.07969 3.11066 D14 -0.73997 -0.00022 0.00000 -0.07726 -0.07726 -0.81724 D15 -1.24999 -0.00017 0.00000 -0.05464 -0.05462 -1.30461 D16 2.86835 0.00011 0.00000 -0.04368 -0.04365 2.82470 D17 0.80829 0.00059 0.00000 -0.04357 -0.04354 0.76474 D18 0.88576 -0.00018 0.00000 -0.06573 -0.06574 0.82002 D19 -1.27908 0.00010 0.00000 -0.05477 -0.05477 -1.33385 D20 2.94404 0.00058 0.00000 -0.05467 -0.05466 2.88938 D21 2.94008 -0.00051 0.00000 -0.06395 -0.06398 2.87610 D22 0.77524 -0.00024 0.00000 -0.05299 -0.05301 0.72222 D23 -1.28483 0.00025 0.00000 -0.05288 -0.05290 -1.33773 D24 1.03972 -0.00053 0.00000 -0.01798 -0.01797 1.02175 D25 3.13115 -0.00052 0.00000 -0.01714 -0.01713 3.11402 D26 -1.04944 -0.00050 0.00000 -0.01486 -0.01486 -1.06430 D27 -1.11271 -0.00006 0.00000 -0.01016 -0.01016 -1.12287 D28 0.97872 -0.00005 0.00000 -0.00933 -0.00933 0.96940 D29 3.08132 -0.00004 0.00000 -0.00705 -0.00705 3.07427 D30 3.11382 0.00054 0.00000 -0.00841 -0.00841 3.10541 D31 -1.07793 0.00055 0.00000 -0.00757 -0.00758 -1.08551 D32 1.02466 0.00057 0.00000 -0.00530 -0.00530 1.01936 D33 -1.18953 -0.00124 0.00000 0.03669 0.03667 -1.15286 D34 0.88369 -0.00030 0.00000 0.04437 0.04440 0.92809 D35 2.97019 -0.00045 0.00000 0.03581 0.03581 3.00600 D36 -1.45584 0.00035 0.00000 0.68928 0.68928 -0.76656 D37 0.97943 0.00068 0.00000 0.07009 0.07009 1.04952 Item Value Threshold Converged? Maximum Force 0.002881 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.903325 0.001800 NO RMS Displacement 0.144889 0.001200 NO Predicted change in Energy=-6.151098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874569 -1.679969 -0.433655 2 1 0 -2.214410 -1.712212 -1.471796 3 1 0 -1.245620 -2.548899 -0.250056 4 1 0 -2.744474 -1.730243 0.217547 5 6 0 -1.089430 -0.423635 -0.177730 6 1 0 -0.560477 -0.457238 1.043856 7 6 0 0.178856 -0.208105 -0.983166 8 1 0 -0.041328 0.474042 -1.806639 9 6 0 1.359172 0.358653 -0.173095 10 1 0 1.191140 1.418468 0.024993 11 6 0 2.688762 0.152706 -0.863439 12 1 0 2.670990 0.629004 -1.842940 13 1 0 3.497360 0.588041 -0.279672 14 1 0 2.887951 -0.910203 -1.000307 15 8 0 -1.988935 0.633866 -0.133651 16 8 0 -1.320427 1.861175 0.147328 17 1 0 -0.707556 1.621439 0.862086 18 1 0 0.483974 -1.169250 -1.398002 19 8 0 1.436490 -0.327253 1.072264 20 8 0 0.304130 -0.022049 1.822959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092826 0.000000 3 H 1.088267 1.769534 0.000000 4 H 1.087808 1.770642 1.770710 0.000000 5 C 1.503434 2.144905 2.132223 2.145376 0.000000 6 H 2.324854 3.261742 2.553170 2.659543 1.331613 7 C 2.585517 2.868592 2.836530 3.507774 1.517805 8 H 3.144140 3.100662 3.607137 4.032765 2.134874 9 C 3.831572 4.329618 3.904449 4.621255 2.570534 10 H 4.382835 4.862027 4.664060 5.043859 2.938612 11 C 4.936334 5.281014 4.811888 5.850989 3.882924 12 H 5.289569 5.430117 5.289252 6.256109 4.245201 13 H 5.833112 6.271893 5.686574 6.676987 4.698140 14 H 4.857492 5.186483 4.509391 5.820639 4.090592 15 O 2.336003 2.710268 3.270483 2.506629 1.389014 16 O 3.631021 4.023662 4.428573 3.864081 2.319349 17 H 3.733652 4.339452 4.349493 3.974699 2.325806 18 H 2.598754 2.753458 2.492530 3.653435 2.126172 19 O 3.880817 4.660410 3.725313 4.492146 2.819937 20 O 3.547920 4.478293 3.617194 3.845681 2.471040 6 7 8 9 10 6 H 0.000000 7 C 2.171981 0.000000 8 H 3.043373 1.091747 0.000000 9 C 2.414891 1.539667 2.154804 0.000000 10 H 2.761254 2.164912 2.401206 1.091184 0.000000 11 C 3.816721 2.538532 2.906247 1.512216 2.152751 12 H 4.467202 2.765989 2.716984 2.140640 2.510454 13 H 4.394357 3.484425 3.855766 2.153097 2.470036 14 H 4.034282 2.798648 3.338709 2.152078 3.058286 15 O 2.148842 2.475865 2.572470 3.359630 3.279275 16 O 2.599294 2.794241 2.716288 3.088769 2.553218 17 H 2.091787 2.745526 2.980348 2.633931 2.084939 18 H 2.749638 1.090406 1.772945 2.144960 3.036656 19 O 2.001394 2.412599 3.333781 1.423855 2.050492 20 O 1.242553 2.815076 3.679596 2.289603 2.468716 11 12 13 14 15 11 C 0.000000 12 H 1.089311 0.000000 13 H 1.088178 1.768721 0.000000 14 H 1.090038 1.768124 1.770714 0.000000 15 O 4.758671 4.963526 5.488429 5.188377 0.000000 16 O 4.473713 4.627183 5.001427 5.167983 1.425531 17 H 4.082841 4.440345 4.478039 4.775499 1.899664 18 H 2.625721 2.866134 3.663226 2.450382 3.311358 19 O 2.354887 3.307088 2.629197 2.596559 3.756529 20 O 3.596351 4.411883 3.871690 3.928840 3.084914 16 17 18 19 20 16 O 0.000000 17 H 0.971578 0.000000 18 H 3.850634 3.783608 0.000000 19 O 3.639411 2.904910 2.778211 0.000000 20 O 2.998909 2.155884 3.423887 1.392455 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 -1.938831 -1.635063 0.375415 2 1 0 -2.278439 -2.147385 -0.528168 3 1 0 -1.357448 -2.336244 0.970951 4 1 0 -2.811102 -1.325439 0.946908 5 6 0 -1.088079 -0.448434 0.017019 6 1 0 -0.563407 0.085844 1.118136 7 6 0 0.191048 -0.706042 -0.758355 8 1 0 0.008776 -0.495249 -1.813938 9 6 0 1.398799 0.125561 -0.288943 10 1 0 1.287329 1.156308 -0.629263 11 6 0 2.716469 -0.448376 -0.759198 12 1 0 2.725548 -0.502210 -1.847140 13 1 0 3.546335 0.176398 -0.434988 14 1 0 2.858800 -1.453795 -0.362893 15 8 0 -1.929883 0.539887 -0.476891 16 8 0 -1.197181 1.718552 -0.802520 17 1 0 -0.599001 1.824541 -0.044291 18 1 0 0.444986 -1.761094 -0.651744 19 8 0 1.437610 0.121172 1.134376 20 8 0 0.322104 0.801943 1.615135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1901213 1.1509574 1.0912055 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 517.3391612202 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 = 517.3269366132 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975611 0.218740 0.006253 0.017226 Ang= 25.36 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) = -497.827425249 A.U. after 17 cycles NFock= 17 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 0.000335358 0.000313950 0.000307338 2 1 0.000031771 -0.000016579 -0.000067944 3 1 0.000085302 -0.000018889 0.000025047 4 1 0.000048643 -0.000004662 0.000044959 5 6 -0.003531805 0.003040706 0.000697324 6 1 0.001829422 0.001944475 0.000868413 7 6 0.000733626 0.000125882 0.000443119 8 1 0.000024740 -0.000253517 -0.000461286 9 6 -0.000062749 -0.002405867 0.000713045 10 1 0.001338183 0.000695684 0.000015479 11 6 -0.000283898 0.000356720 -0.000039049 12 1 0.000134668 0.000113271 -0.000083380 13 1 -0.000033138 -0.000001452 0.000078132 14 1 -0.000056286 -0.000037602 0.000105703 15 8 0.004971882 -0.001999946 0.003213818 16 8 0.000652028 -0.001002359 -0.004229389 17 1 -0.003870649 -0.000141240 0.004321639 18 1 -0.000127429 0.000013028 0.000078549 19 8 0.000659202 0.000538566 -0.000418982 20 8 -0.002878870 -0.001260170 -0.005612536 ------------------------------------------------------------------- Cartesian Forces: Max 0.005612536 RMS 0.001706013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011866268 RMS 0.002430967 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.16700 0.00194 0.00282 0.00384 0.00629 Eigenvalues --- 0.01041 0.02788 0.03020 0.03622 0.03946 Eigenvalues --- 0.04259 0.04378 0.04432 0.04542 0.05561 Eigenvalues --- 0.05661 0.05974 0.07060 0.07481 0.10950 Eigenvalues --- 0.11644 0.12106 0.12293 0.13118 0.14189 Eigenvalues --- 0.14632 0.15173 0.17101 0.17658 0.18748 Eigenvalues --- 0.19949 0.22127 0.23815 0.24420 0.26508 Eigenvalues --- 0.27572 0.29037 0.30555 0.30640 0.32034 Eigenvalues --- 0.32358 0.32728 0.33000 0.33036 0.33201 Eigenvalues --- 0.33434 0.33707 0.33807 0.33956 0.43801 Eigenvalues --- 0.47635 0.63665 0.75227 1.61860 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94861 0.15622 0.09103 -0.08800 0.08426 D14 D9 D10 D11 A7 1 0.06628 0.05596 -0.05497 -0.04868 0.04714 RFO step: Lambda0=1.469845384D-09 Lambda=-4.72068807D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05339785 RMS(Int)= 0.02476742 Iteration 2 RMS(Cart)= 0.03812578 RMS(Int)= 0.00475215 Iteration 3 RMS(Cart)= 0.00592670 RMS(Int)= 0.00008091 Iteration 4 RMS(Cart)= 0.00010876 RMS(Int)= 0.00000866 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06514 0.00005 0.00000 0.00017 0.00017 2.06532 R2 2.05653 0.00007 0.00000 0.00028 0.00028 2.05680 R3 2.05566 -0.00001 0.00000 0.00025 0.00025 2.05591 R4 2.84108 -0.00054 0.00000 -0.00028 -0.00028 2.84080 R5 2.86824 0.00333 0.00000 0.00329 0.00329 2.87152 R6 2.62486 -0.00342 0.00000 -0.00484 -0.00484 2.62002 R7 2.34808 -0.00250 0.00000 -0.01759 -0.01759 2.33049 R8 2.06310 0.00018 0.00000 0.00009 0.00009 2.06319 R9 2.90955 -0.00182 0.00000 -0.00199 -0.00199 2.90756 R10 2.06057 -0.00008 0.00000 0.00040 0.00040 2.06097 R11 2.06204 0.00047 0.00000 0.00071 0.00071 2.06275 R12 2.85767 -0.00030 0.00000 -0.00021 -0.00021 2.85747 R13 2.69070 -0.00513 0.00000 -0.00296 -0.00296 2.68774 R14 2.05850 0.00012 0.00000 0.00034 0.00034 2.05884 R15 2.05636 0.00002 0.00000 0.00028 0.00028 2.05664 R16 2.05987 0.00001 0.00000 0.00033 0.00033 2.06021 R17 2.69386 -0.00248 0.00000 -0.00735 -0.00735 2.68651 R18 1.83602 0.00077 0.00000 -0.00619 -0.00619 1.82983 R19 2.63136 -0.00155 0.00000 -0.00814 -0.00814 2.62322 A1 1.89276 0.00002 0.00000 -0.00039 -0.00039 1.89237 A2 1.89509 0.00006 0.00000 0.00041 0.00040 1.89549 A3 1.92705 0.00002 0.00000 0.00210 0.00210 1.92915 A4 1.90104 0.00002 0.00000 -0.00060 -0.00060 1.90044 A5 1.91419 -0.00010 0.00000 -0.00296 -0.00296 1.91123 A6 1.93300 -0.00001 0.00000 0.00141 0.00141 1.93441 A7 2.05410 -0.00321 0.00000 -0.00599 -0.00602 2.04808 A8 1.87907 -0.00063 0.00000 -0.00384 -0.00388 1.87519 A9 2.03740 0.00315 0.00000 -0.00067 -0.00072 2.03668 A10 1.89701 0.00086 0.00000 0.00264 0.00263 1.89964 A11 1.99726 -0.00004 0.00000 -0.00279 -0.00280 1.99446 A12 1.88655 -0.00092 0.00000 0.00075 0.00073 1.88728 A13 1.89806 0.00032 0.00000 0.00800 0.00800 1.90606 A14 1.89677 -0.00014 0.00000 -0.00395 -0.00394 1.89283 A15 1.88611 -0.00011 0.00000 -0.00493 -0.00493 1.88118 A16 1.91238 0.00083 0.00000 0.00516 0.00516 1.91754 A17 1.96460 0.00281 0.00000 0.00055 0.00054 1.96514 A18 1.90126 -0.00552 0.00000 -0.00781 -0.00781 1.89345 A19 1.92894 -0.00178 0.00000 0.00066 0.00066 1.92960 A20 1.89385 0.00057 0.00000 0.00119 0.00120 1.89505 A21 1.86078 0.00298 0.00000 -0.00008 -0.00009 1.86069 A22 1.91410 0.00022 0.00000 0.00194 0.00194 1.91604 A23 1.93259 -0.00014 0.00000 -0.00138 -0.00138 1.93120 A24 1.92921 -0.00015 0.00000 0.00045 0.00045 1.92965 A25 1.89608 -0.00004 0.00000 -0.00073 -0.00072 1.89536 A26 1.89277 0.00004 0.00000 0.00048 0.00048 1.89325 A27 1.89829 0.00007 0.00000 -0.00076 -0.00076 1.89753 A28 1.93696 0.00599 0.00000 -0.00272 -0.00272 1.93424 A29 1.80121 -0.00238 0.00000 -0.01538 -0.01538 1.78583 A30 1.89841 -0.01187 0.00000 -0.00306 -0.00306 1.89535 A31 1.72243 -0.00051 0.00000 0.01190 0.01190 1.73433 D1 -1.06491 -0.00043 0.00000 0.00439 0.00438 -1.06054 D2 1.28169 0.00050 0.00000 -0.00640 -0.00639 1.27531 D3 1.01984 -0.00046 0.00000 0.00335 0.00333 1.02317 D4 -2.91674 0.00047 0.00000 -0.00744 -0.00743 -2.92417 D5 3.11858 -0.00051 0.00000 0.00158 0.00156 3.12014 D6 -0.81800 0.00042 0.00000 -0.00921 -0.00920 -0.82720 D7 1.73787 -0.00090 0.00000 0.02939 0.02939 1.76727 D8 -2.42010 0.00013 0.00000 0.03979 0.03979 -2.38031 D9 -0.31787 -0.00070 0.00000 0.03224 0.03224 -0.28564 D10 -0.53792 0.00013 0.00000 0.04287 0.04287 -0.49505 D11 1.58729 0.00116 0.00000 0.05326 0.05326 1.64056 D12 -2.59366 0.00033 0.00000 0.04571 0.04571 -2.54795 D13 3.11066 -0.00303 0.00000 -0.01510 -0.01509 3.09557 D14 -0.81724 -0.00540 0.00000 -0.02851 -0.02851 -0.84575 D15 -1.30461 -0.00068 0.00000 0.01016 0.01017 -1.29444 D16 2.82470 -0.00096 0.00000 0.00514 0.00515 2.82984 D17 0.76474 -0.00277 0.00000 0.01000 0.01000 0.77474 D18 0.82002 0.00064 0.00000 0.01763 0.01764 0.83766 D19 -1.33385 0.00037 0.00000 0.01261 0.01261 -1.32124 D20 2.88938 -0.00145 0.00000 0.01746 0.01746 2.90684 D21 2.87610 0.00059 0.00000 0.01456 0.01456 2.89066 D22 0.72222 0.00031 0.00000 0.00954 0.00953 0.73176 D23 -1.33773 -0.00150 0.00000 0.01440 0.01439 -1.32335 D24 1.02175 0.00171 0.00000 0.00586 0.00586 1.02761 D25 3.11402 0.00172 0.00000 0.00533 0.00533 3.11935 D26 -1.06430 0.00161 0.00000 0.00376 0.00376 -1.06054 D27 -1.12287 -0.00005 0.00000 -0.00172 -0.00172 -1.12459 D28 0.96940 -0.00005 0.00000 -0.00225 -0.00224 0.96715 D29 3.07427 -0.00015 0.00000 -0.00382 -0.00382 3.07045 D30 3.10541 -0.00152 0.00000 -0.00345 -0.00345 3.10195 D31 -1.08551 -0.00151 0.00000 -0.00398 -0.00398 -1.08949 D32 1.01936 -0.00162 0.00000 -0.00555 -0.00555 1.01380 D33 -1.15286 0.00259 0.00000 -0.00928 -0.00928 -1.16214 D34 0.92809 0.00074 0.00000 -0.00688 -0.00687 0.92121 D35 3.00600 0.00058 0.00000 -0.00551 -0.00551 3.00049 D36 -0.76656 -0.01002 0.00000 -0.41964 -0.41964 -1.18620 D37 1.04952 -0.00293 0.00000 -0.03336 -0.03336 1.01616 Item Value Threshold Converged? Maximum Force 0.011866 0.000450 NO RMS Force 0.002431 0.000300 NO Maximum Displacement 0.668804 0.001800 NO RMS Displacement 0.092084 0.001200 NO Predicted change in Energy=-2.812925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849361 -1.671722 -0.416035 2 1 0 -2.184326 -1.729152 -1.454770 3 1 0 -1.211877 -2.530040 -0.212199 4 1 0 -2.721301 -1.718631 0.232914 5 6 0 -1.075443 -0.404583 -0.180906 6 1 0 -0.546522 -0.420969 1.019470 7 6 0 0.192503 -0.200175 -0.993031 8 1 0 -0.021400 0.487456 -1.813655 9 6 0 1.384279 0.335970 -0.180902 10 1 0 1.234358 1.393605 0.043668 11 6 0 2.707239 0.124341 -0.881942 12 1 0 2.694842 0.622242 -1.850925 13 1 0 3.524386 0.534345 -0.291495 14 1 0 2.890077 -0.938459 -1.041935 15 8 0 -1.984698 0.642043 -0.171745 16 8 0 -1.333588 1.874741 0.106779 17 1 0 -1.061472 1.760911 1.029064 18 1 0 0.483534 -1.162407 -1.415943 19 8 0 1.454257 -0.382053 1.044846 20 8 0 0.336115 -0.069124 1.805627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092918 0.000000 3 H 1.088414 1.769480 0.000000 4 H 1.087940 1.771081 1.770557 0.000000 5 C 1.503288 2.146354 2.130061 2.146350 0.000000 6 H 2.307043 3.242778 2.531380 2.651842 1.311842 7 C 2.582166 2.863614 2.830238 3.506979 1.519545 8 H 3.155446 3.117756 3.617621 4.042862 2.138367 9 C 3.813468 4.315369 3.867172 4.609601 2.568784 10 H 4.372285 4.866655 4.630823 5.036772 2.935830 11 C 4.919910 5.262221 4.780561 5.840248 3.883284 12 H 5.288758 5.430679 5.280602 6.257530 4.249516 13 H 5.810284 6.250282 5.641713 6.660294 4.695982 14 H 4.836496 5.152202 4.477456 5.807019 4.092889 15 O 2.330559 2.703437 3.265119 2.505817 1.386455 16 O 3.621706 4.018736 4.417992 3.854086 2.311865 17 H 3.806843 4.428406 4.469409 3.936509 2.480643 18 H 2.588748 2.727670 2.488742 3.646791 2.128385 19 O 3.835532 4.615413 3.647229 4.458807 2.811113 20 O 3.504341 4.442804 3.538928 3.813410 2.459947 6 7 8 9 10 6 H 0.000000 7 C 2.155242 0.000000 8 H 3.021190 1.091795 0.000000 9 C 2.396214 1.538615 2.159807 0.000000 10 H 2.723307 2.168027 2.418198 1.091558 0.000000 11 C 3.807846 2.538021 2.906100 1.512107 2.153408 12 H 4.453527 2.770209 2.719839 2.142080 2.513463 13 H 4.382185 3.483263 3.858986 2.152125 2.468783 14 H 4.040717 2.797206 3.332489 2.152435 3.059160 15 O 2.148800 2.474681 2.564042 3.382864 3.312638 16 O 2.592829 2.800680 2.708222 3.136459 2.613392 17 H 2.241845 3.083372 3.283975 3.078339 2.525224 18 H 2.746267 1.090616 1.770645 2.140515 3.037664 19 O 2.001318 2.403757 3.332363 1.422291 2.050287 20 O 1.233242 2.805402 3.679239 2.282333 2.459861 11 12 13 14 15 11 C 0.000000 12 H 1.089490 0.000000 13 H 1.088329 1.768528 0.000000 14 H 1.090216 1.768720 1.770497 0.000000 15 O 4.773539 4.971734 5.511438 5.197947 0.000000 16 O 4.513286 4.650764 5.055214 5.203170 1.421641 17 H 4.531389 4.868347 4.927315 5.214439 1.883123 18 H 2.624070 2.874729 3.659253 2.445707 3.300946 19 O 2.353490 3.306532 2.628884 2.593419 3.788836 20 O 3.589245 4.405900 3.863569 3.922635 3.130804 16 17 18 19 20 16 O 0.000000 17 H 0.968304 0.000000 18 H 3.852906 4.112286 0.000000 19 O 3.707447 3.304759 2.758032 0.000000 20 O 3.074508 2.430088 3.405219 1.388147 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 -1.871696 -1.690566 0.269695 2 1 0 -2.200589 -2.157305 -0.662214 3 1 0 -1.255742 -2.404508 0.813324 4 1 0 -2.749032 -1.454804 0.868287 5 6 0 -1.070267 -0.451126 -0.015565 6 1 0 -0.550322 0.009981 1.097075 7 6 0 0.207759 -0.616205 -0.820807 8 1 0 0.015641 -0.315715 -1.852705 9 6 0 1.405910 0.180759 -0.276180 10 1 0 1.278987 1.241353 -0.500972 11 6 0 2.728503 -0.320740 -0.810704 12 1 0 2.734473 -0.257456 -1.898338 13 1 0 3.550768 0.278062 -0.423693 14 1 0 2.887760 -1.360525 -0.524252 15 8 0 -1.955042 0.526172 -0.444889 16 8 0 -1.277488 1.753942 -0.678480 17 1 0 -1.014578 2.018131 0.215219 18 1 0 0.479359 -1.672437 -0.813739 19 8 0 1.450592 0.019084 1.136186 20 8 0 0.334688 0.633613 1.687604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1867109 1.1379994 1.0879162 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 516.3116357971 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 = 516.2994006747 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998971 -0.043409 -0.003424 -0.012653 Ang= -5.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -497.829299530 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 0.000204201 -0.000221099 0.000336712 2 1 -0.000009399 0.000056429 0.000009864 3 1 0.000005365 -0.000028171 -0.000036487 4 1 -0.000009372 -0.000031146 0.000020078 5 6 0.001268350 0.000457909 -0.001523912 6 1 0.000006221 -0.000427955 -0.000250374 7 6 -0.000200944 -0.000013849 0.000101218 8 1 0.000291433 0.000001747 0.000097242 9 6 -0.000164863 0.000560407 -0.000312750 10 1 -0.000591459 -0.000246882 0.000364295 11 6 -0.000022565 -0.000023307 -0.000000447 12 1 0.000003164 0.000037124 0.000028742 13 1 0.000027173 -0.000014295 0.000011653 14 1 0.000052580 -0.000021461 -0.000047053 15 8 -0.001229954 0.000975497 0.001934407 16 8 0.000708901 -0.000876495 -0.001405221 17 1 0.000015463 0.000342429 -0.000287571 18 1 -0.000245110 -0.000114285 -0.000067284 19 8 -0.000564845 0.000231666 0.000390031 20 8 0.000455661 -0.000644261 0.000636858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934407 RMS 0.000532569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003157264 RMS 0.000782911 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.16707 0.00197 0.00282 0.00453 0.00485 Eigenvalues --- 0.01013 0.02796 0.03529 0.03709 0.04157 Eigenvalues --- 0.04363 0.04430 0.04507 0.04599 0.05561 Eigenvalues --- 0.05661 0.06072 0.07062 0.07482 0.11027 Eigenvalues --- 0.11651 0.12107 0.12295 0.13172 0.14190 Eigenvalues --- 0.14632 0.15218 0.17155 0.17700 0.18749 Eigenvalues --- 0.19949 0.22151 0.23817 0.24420 0.26543 Eigenvalues --- 0.27639 0.29045 0.30607 0.30702 0.32056 Eigenvalues --- 0.32358 0.32730 0.32998 0.33036 0.33201 Eigenvalues --- 0.33434 0.33709 0.33807 0.33996 0.43866 Eigenvalues --- 0.47631 0.64082 0.75641 1.61935 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94837 -0.15633 -0.09167 0.08852 -0.08391 D14 D10 D9 D11 A7 1 -0.06578 0.05584 -0.05520 0.04941 -0.04687 RFO step: Lambda0=1.061688091D-06 Lambda=-1.14779870D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08757175 RMS(Int)= 0.00910828 Iteration 2 RMS(Cart)= 0.01547159 RMS(Int)= 0.00047588 Iteration 3 RMS(Cart)= 0.00046022 RMS(Int)= 0.00002709 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00002708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06532 -0.00001 0.00000 -0.00017 -0.00017 2.06514 R2 2.05680 0.00002 0.00000 -0.00018 -0.00018 2.05662 R3 2.05591 0.00002 0.00000 0.00049 0.00049 2.05640 R4 2.84080 0.00004 0.00000 0.00025 0.00025 2.84105 R5 2.87152 -0.00139 0.00000 -0.01138 -0.01138 2.86014 R6 2.62002 0.00067 0.00000 0.01280 0.01280 2.63282 R7 2.33049 0.00028 0.00000 -0.00091 -0.00091 2.32958 R8 2.06319 -0.00013 0.00000 -0.00233 -0.00233 2.06086 R9 2.90756 -0.00038 0.00000 0.00210 0.00210 2.90966 R10 2.06097 0.00006 0.00000 -0.00001 -0.00001 2.06096 R11 2.06275 -0.00008 0.00000 -0.00084 -0.00084 2.06190 R12 2.85747 0.00006 0.00000 -0.00084 -0.00084 2.85663 R13 2.68774 0.00109 0.00000 -0.00056 -0.00056 2.68718 R14 2.05884 -0.00001 0.00000 -0.00012 -0.00012 2.05872 R15 2.05664 0.00002 0.00000 -0.00009 -0.00009 2.05655 R16 2.06021 0.00004 0.00000 0.00000 0.00000 2.06021 R17 2.68651 -0.00046 0.00000 -0.00873 -0.00873 2.67778 R18 1.82983 -0.00031 0.00000 -0.00517 -0.00517 1.82466 R19 2.62322 -0.00040 0.00000 -0.00199 -0.00199 2.62123 A1 1.89237 0.00001 0.00000 0.00295 0.00295 1.89532 A2 1.89549 0.00001 0.00000 -0.00007 -0.00007 1.89542 A3 1.92915 -0.00008 0.00000 0.00084 0.00084 1.92999 A4 1.90044 -0.00002 0.00000 -0.00192 -0.00192 1.89852 A5 1.91123 0.00004 0.00000 -0.00241 -0.00241 1.90882 A6 1.93441 0.00004 0.00000 0.00066 0.00066 1.93507 A7 2.04808 0.00155 0.00000 0.01170 0.01165 2.05973 A8 1.87519 0.00017 0.00000 0.00084 0.00076 1.87595 A9 2.03668 -0.00125 0.00000 0.00268 0.00260 2.03928 A10 1.89964 0.00058 0.00000 0.01249 0.01237 1.91202 A11 1.99446 -0.00316 0.00000 -0.02103 -0.02104 1.97342 A12 1.88728 0.00135 0.00000 0.00591 0.00590 1.89318 A13 1.90606 0.00098 0.00000 -0.00500 -0.00497 1.90110 A14 1.89283 -0.00040 0.00000 0.00154 0.00149 1.89432 A15 1.88118 0.00075 0.00000 0.00701 0.00704 1.88822 A16 1.91754 -0.00055 0.00000 -0.00792 -0.00794 1.90960 A17 1.96514 0.00052 0.00000 0.00121 0.00121 1.96636 A18 1.89345 0.00010 0.00000 0.00011 0.00009 1.89355 A19 1.92960 0.00024 0.00000 0.00876 0.00877 1.93837 A20 1.89505 0.00030 0.00000 -0.00526 -0.00529 1.88976 A21 1.86069 -0.00061 0.00000 0.00302 0.00302 1.86371 A22 1.91604 -0.00004 0.00000 0.00036 0.00036 1.91640 A23 1.93120 0.00000 0.00000 0.00059 0.00059 1.93180 A24 1.92965 0.00010 0.00000 0.00002 0.00002 1.92968 A25 1.89536 0.00000 0.00000 0.00025 0.00025 1.89561 A26 1.89325 -0.00002 0.00000 -0.00047 -0.00047 1.89278 A27 1.89753 -0.00004 0.00000 -0.00078 -0.00078 1.89675 A28 1.93424 -0.00185 0.00000 -0.00621 -0.00621 1.92803 A29 1.78583 0.00059 0.00000 -0.00117 -0.00117 1.78466 A30 1.89535 0.00258 0.00000 0.00088 0.00088 1.89622 A31 1.73433 -0.00067 0.00000 -0.00150 -0.00150 1.73283 D1 -1.06054 0.00007 0.00000 -0.01139 -0.01140 -1.07193 D2 1.27531 -0.00014 0.00000 0.00430 0.00431 1.27962 D3 1.02317 0.00005 0.00000 -0.00876 -0.00877 1.01441 D4 -2.92417 -0.00015 0.00000 0.00693 0.00694 -2.91723 D5 3.12014 0.00009 0.00000 -0.01228 -0.01229 3.10785 D6 -0.82720 -0.00011 0.00000 0.00340 0.00341 -0.82378 D7 1.76727 0.00108 0.00000 0.06104 0.06112 1.82839 D8 -2.38031 0.00060 0.00000 0.04942 0.04941 -2.33091 D9 -0.28564 0.00049 0.00000 0.04908 0.04906 -0.23658 D10 -0.49505 0.00049 0.00000 0.04416 0.04421 -0.45084 D11 1.64056 0.00001 0.00000 0.03254 0.03250 1.67305 D12 -2.54795 -0.00010 0.00000 0.03220 0.03215 -2.51580 D13 3.09557 0.00173 0.00000 0.14537 0.14539 -3.04222 D14 -0.84575 0.00300 0.00000 0.16570 0.16568 -0.68007 D15 -1.29444 0.00089 0.00000 0.04902 0.04897 -1.24547 D16 2.82984 0.00062 0.00000 0.04268 0.04264 2.87248 D17 0.77474 0.00099 0.00000 0.03815 0.03811 0.81286 D18 0.83766 0.00018 0.00000 0.04686 0.04689 0.88455 D19 -1.32124 -0.00010 0.00000 0.04052 0.04056 -1.28068 D20 2.90684 0.00028 0.00000 0.03599 0.03603 2.94288 D21 2.89066 0.00065 0.00000 0.04990 0.04989 2.94055 D22 0.73176 0.00038 0.00000 0.04356 0.04356 0.77532 D23 -1.32335 0.00075 0.00000 0.03903 0.03903 -1.28431 D24 1.02761 -0.00003 0.00000 -0.00877 -0.00876 1.01885 D25 3.11935 -0.00006 0.00000 -0.00785 -0.00785 3.11150 D26 -1.06054 -0.00005 0.00000 -0.00842 -0.00842 -1.06896 D27 -1.12459 0.00013 0.00000 -0.00584 -0.00584 -1.13043 D28 0.96715 0.00010 0.00000 -0.00493 -0.00492 0.96223 D29 3.07045 0.00011 0.00000 -0.00550 -0.00550 3.06495 D30 3.10195 0.00000 0.00000 -0.00601 -0.00602 3.09594 D31 -1.08949 -0.00003 0.00000 -0.00509 -0.00510 -1.09459 D32 1.01380 -0.00001 0.00000 -0.00567 -0.00567 1.00813 D33 -1.16214 0.00088 0.00000 -0.02958 -0.02958 -1.19172 D34 0.92121 0.00045 0.00000 -0.04204 -0.04203 0.87918 D35 3.00049 0.00055 0.00000 -0.03281 -0.03282 2.96767 D36 -1.18620 -0.00006 0.00000 -0.26915 -0.26915 -1.45534 D37 1.01616 0.00068 0.00000 -0.04649 -0.04649 0.96967 Item Value Threshold Converged? Maximum Force 0.003157 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.409259 0.001800 NO RMS Displacement 0.093133 0.001200 NO Predicted change in Energy=-6.643751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.842488 -1.674736 -0.380757 2 1 0 -2.201763 -1.739614 -1.410798 3 1 0 -1.196881 -2.528501 -0.183998 4 1 0 -2.698811 -1.721396 0.289100 5 6 0 -1.066732 -0.404172 -0.170678 6 1 0 -0.530169 -0.460422 1.021990 7 6 0 0.187399 -0.193057 -0.991248 8 1 0 -0.010307 0.534286 -1.779415 9 6 0 1.383033 0.293017 -0.151633 10 1 0 1.215165 1.326945 0.153884 11 6 0 2.701387 0.148124 -0.876942 12 1 0 2.672871 0.709582 -1.810112 13 1 0 3.519098 0.528316 -0.267717 14 1 0 2.897159 -0.898739 -1.110020 15 8 0 -1.982608 0.645267 -0.140131 16 8 0 -1.308182 1.889810 -0.075242 17 1 0 -1.130310 1.977481 0.869744 18 1 0 0.460462 -1.141506 -1.455267 19 8 0 1.468086 -0.509680 1.019058 20 8 0 0.375192 -0.232667 1.827068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092827 0.000000 3 H 1.088318 1.771206 0.000000 4 H 1.088198 1.771170 1.769473 0.000000 5 C 1.503418 2.146998 2.128354 2.147128 0.000000 6 H 2.272541 3.216989 2.485128 2.613464 1.309015 7 C 2.586216 2.876796 2.832346 3.507894 1.513522 8 H 3.192634 3.179462 3.651572 4.073685 2.141208 9 C 3.785305 4.309042 3.823344 4.573134 2.547112 10 H 4.318006 4.850506 4.560328 4.962850 2.882561 11 C 4.920957 5.281045 4.779224 5.832401 3.873314 12 H 5.302499 5.469924 5.301359 6.258699 4.232354 13 H 5.797657 6.259264 5.620640 6.635785 4.680682 14 H 4.857803 5.176538 4.502755 5.826593 4.103583 15 O 2.336654 2.711140 3.269877 2.509638 1.393228 16 O 3.617294 3.969246 4.421051 3.886825 2.308627 17 H 3.925512 4.490621 4.628032 4.059438 2.599768 18 H 2.596629 2.728947 2.507322 3.655147 2.127476 19 O 3.778457 4.569981 3.553171 4.400469 2.802125 20 O 3.445600 4.404016 3.433169 3.745818 2.469725 6 7 8 9 10 6 H 0.000000 7 C 2.153953 0.000000 8 H 3.017875 1.090561 0.000000 9 C 2.367573 1.539727 2.156219 0.000000 10 H 2.644708 2.162876 2.422341 1.091113 0.000000 11 C 3.797265 2.539607 2.883898 1.511663 2.158952 12 H 4.432739 2.768188 2.689074 2.141905 2.522562 13 H 4.363199 3.484837 3.839527 2.152119 2.474603 14 H 4.060069 2.802658 3.309836 2.152061 3.062715 15 O 2.163944 2.477118 2.567009 3.384043 3.282816 16 O 2.707917 2.722896 2.534981 3.130211 2.595496 17 H 2.515298 3.148156 3.217960 3.193357 2.537106 18 H 2.753548 1.090612 1.770586 2.146731 3.041742 19 O 1.998864 2.404524 3.332711 1.421996 2.045894 20 O 1.232761 2.824843 3.707229 2.281961 2.436696 11 12 13 14 15 11 C 0.000000 12 H 1.089428 0.000000 13 H 1.088280 1.768598 0.000000 14 H 1.090218 1.768370 1.769963 0.000000 15 O 4.767583 4.946357 5.504427 5.209296 0.000000 16 O 4.444416 4.500166 5.019297 5.150890 1.417021 17 H 4.591227 4.822176 5.001089 5.330349 1.876447 18 H 2.649405 2.906406 3.681553 2.472979 3.300111 19 O 2.355536 3.307916 2.634364 2.593567 3.819019 20 O 3.587179 4.404116 3.853747 3.928162 3.193722 16 17 18 19 20 16 O 0.000000 17 H 0.965569 0.000000 18 H 3.771134 4.202894 0.000000 19 O 3.829192 3.599990 2.745322 0.000000 20 O 3.310202 2.840380 3.406902 1.387096 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 -1.849878 -1.633836 -0.478727 2 1 0 -2.215350 -1.628162 -1.508616 3 1 0 -1.208755 -2.502698 -0.342801 4 1 0 -2.702710 -1.719495 0.191732 5 6 0 -1.064688 -0.384751 -0.189712 6 1 0 -0.521810 -0.523141 0.993356 7 6 0 0.186163 -0.127461 -1.002070 8 1 0 -0.011223 0.651673 -1.739167 9 6 0 1.389638 0.294609 -0.139363 10 1 0 1.230234 1.307048 0.234916 11 6 0 2.702924 0.189978 -0.880617 12 1 0 2.672826 0.812158 -1.774396 13 1 0 3.526506 0.523974 -0.252516 14 1 0 2.890555 -0.840336 -1.183642 15 8 0 -1.973516 0.665959 -0.084254 16 8 0 -1.290638 1.899314 0.058782 17 1 0 -1.106892 1.923128 1.006407 18 1 0 0.450425 -1.044761 -1.529479 19 8 0 1.476033 -0.584350 0.975105 20 8 0 0.389525 -0.354750 1.806261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1575583 1.1387857 1.0824494 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 515.3896343515 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 = 515.3774124541 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970400 -0.241395 -0.006354 -0.003404 Ang= -27.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -497.829392451 A.U. after 16 cycles NFock= 16 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 -0.000125577 0.000179876 -0.000574318 2 1 -0.000066697 -0.000078206 -0.000065055 3 1 0.000030685 -0.000031332 0.000029322 4 1 -0.000018222 0.000018690 0.000032363 5 6 -0.001872927 -0.000385942 0.001096503 6 1 0.000269781 0.000695457 0.000338295 7 6 0.000437835 -0.000138152 0.000262704 8 1 -0.000096991 -0.000043454 -0.000275557 9 6 0.000284636 -0.000687353 0.000141194 10 1 0.000430802 0.000232892 -0.000054070 11 6 0.000013592 0.000268027 -0.000059272 12 1 0.000050019 0.000058997 -0.000042220 13 1 0.000029276 -0.000037352 0.000051570 14 1 -0.000067321 -0.000022504 -0.000016207 15 8 0.001021322 -0.001288331 -0.001090543 16 8 -0.000217610 0.001207776 0.000708126 17 1 -0.000342862 -0.000240002 0.000516555 18 1 0.000156598 -0.000076710 0.000294440 19 8 0.000860081 -0.000484571 -0.000671126 20 8 -0.000776419 0.000852193 -0.000622703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872927 RMS 0.000529222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003811503 RMS 0.000922456 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.16657 0.00181 0.00278 0.00416 0.00585 Eigenvalues --- 0.01004 0.02475 0.02933 0.03603 0.03954 Eigenvalues --- 0.04265 0.04383 0.04432 0.04545 0.05562 Eigenvalues --- 0.05661 0.05971 0.07060 0.07482 0.10957 Eigenvalues --- 0.11652 0.12107 0.12295 0.13137 0.14189 Eigenvalues --- 0.14631 0.15195 0.17082 0.17767 0.18751 Eigenvalues --- 0.19955 0.22125 0.23828 0.24413 0.26479 Eigenvalues --- 0.27713 0.29069 0.30584 0.30829 0.32039 Eigenvalues --- 0.32367 0.32732 0.32999 0.33041 0.33202 Eigenvalues --- 0.33435 0.33707 0.33807 0.34102 0.43808 Eigenvalues --- 0.47611 0.64134 0.75807 1.61942 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94863 0.15500 0.09238 -0.09035 0.08361 D14 D9 D10 D11 D6 1 0.06606 0.05787 -0.05412 -0.04706 0.04593 RFO step: Lambda0=3.221239156D-06 Lambda=-3.75197669D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03087015 RMS(Int)= 0.00064427 Iteration 2 RMS(Cart)= 0.00088081 RMS(Int)= 0.00000690 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06514 0.00009 0.00000 0.00013 0.00013 2.06528 R2 2.05662 0.00005 0.00000 0.00012 0.00012 2.05674 R3 2.05640 0.00003 0.00000 -0.00007 -0.00007 2.05633 R4 2.84105 0.00010 0.00000 0.00016 0.00016 2.84121 R5 2.86014 0.00177 0.00000 0.00544 0.00544 2.86559 R6 2.63282 -0.00054 0.00000 -0.00526 -0.00526 2.62756 R7 2.32958 -0.00055 0.00000 0.00016 0.00016 2.32974 R8 2.06086 0.00019 0.00000 0.00114 0.00114 2.06201 R9 2.90966 0.00061 0.00000 -0.00134 -0.00134 2.90832 R10 2.06096 -0.00002 0.00000 0.00008 0.00008 2.06104 R11 2.06190 0.00014 0.00000 0.00028 0.00028 2.06219 R12 2.85663 0.00003 0.00000 0.00016 0.00016 2.85679 R13 2.68718 -0.00137 0.00000 -0.00002 -0.00002 2.68717 R14 2.05872 0.00007 0.00000 0.00011 0.00011 2.05883 R15 2.05655 0.00004 0.00000 0.00015 0.00015 2.05670 R16 2.06021 0.00001 0.00000 0.00010 0.00010 2.06032 R17 2.67778 0.00064 0.00000 0.00450 0.00450 2.68229 R18 1.82466 0.00042 0.00000 0.00124 0.00124 1.82590 R19 2.62123 0.00054 0.00000 0.00114 0.00114 2.62237 A1 1.89532 -0.00003 0.00000 -0.00098 -0.00098 1.89434 A2 1.89542 -0.00003 0.00000 -0.00007 -0.00007 1.89534 A3 1.92999 0.00015 0.00000 -0.00007 -0.00007 1.92992 A4 1.89852 0.00001 0.00000 0.00049 0.00049 1.89900 A5 1.90882 -0.00003 0.00000 0.00054 0.00054 1.90936 A6 1.93507 -0.00006 0.00000 0.00007 0.00007 1.93513 A7 2.05973 -0.00183 0.00000 -0.00646 -0.00647 2.05326 A8 1.87595 -0.00027 0.00000 -0.00151 -0.00153 1.87441 A9 2.03928 0.00165 0.00000 -0.00019 -0.00022 2.03906 A10 1.91202 -0.00062 0.00000 -0.00309 -0.00313 1.90889 A11 1.97342 0.00381 0.00000 0.00815 0.00814 1.98156 A12 1.89318 -0.00166 0.00000 -0.00368 -0.00368 1.88951 A13 1.90110 -0.00124 0.00000 0.00336 0.00335 1.90445 A14 1.89432 0.00052 0.00000 -0.00071 -0.00071 1.89360 A15 1.88822 -0.00090 0.00000 -0.00436 -0.00434 1.88388 A16 1.90960 0.00069 0.00000 0.00346 0.00346 1.91306 A17 1.96636 -0.00057 0.00000 0.00036 0.00036 1.96671 A18 1.89355 -0.00022 0.00000 -0.00289 -0.00288 1.89066 A19 1.93837 -0.00029 0.00000 -0.00303 -0.00303 1.93534 A20 1.88976 -0.00042 0.00000 0.00072 0.00072 1.89048 A21 1.86371 0.00080 0.00000 0.00129 0.00129 1.86500 A22 1.91640 0.00007 0.00000 -0.00018 -0.00018 1.91621 A23 1.93180 -0.00001 0.00000 -0.00090 -0.00090 1.93089 A24 1.92968 -0.00009 0.00000 0.00097 0.00097 1.93064 A25 1.89561 -0.00001 0.00000 -0.00019 -0.00019 1.89542 A26 1.89278 0.00001 0.00000 0.00017 0.00017 1.89295 A27 1.89675 0.00003 0.00000 0.00014 0.00014 1.89689 A28 1.92803 0.00257 0.00000 0.00217 0.00217 1.93020 A29 1.78466 -0.00082 0.00000 -0.00236 -0.00236 1.78231 A30 1.89622 -0.00352 0.00000 -0.00329 -0.00329 1.89293 A31 1.73283 0.00050 0.00000 0.00241 0.00241 1.73524 D1 -1.07193 -0.00020 0.00000 0.00204 0.00203 -1.06990 D2 1.27962 0.00020 0.00000 -0.00612 -0.00611 1.27350 D3 1.01441 -0.00017 0.00000 0.00113 0.00113 1.01553 D4 -2.91723 0.00023 0.00000 -0.00702 -0.00702 -2.92425 D5 3.10785 -0.00022 0.00000 0.00213 0.00212 3.10997 D6 -0.82378 0.00018 0.00000 -0.00603 -0.00602 -0.82981 D7 1.82839 -0.00117 0.00000 -0.02462 -0.02461 1.80378 D8 -2.33091 -0.00062 0.00000 -0.01700 -0.01700 -2.34790 D9 -0.23658 -0.00047 0.00000 -0.01985 -0.01985 -0.25643 D10 -0.45084 -0.00056 0.00000 -0.01474 -0.01473 -0.46557 D11 1.67305 -0.00001 0.00000 -0.00712 -0.00712 1.66593 D12 -2.51580 0.00013 0.00000 -0.00997 -0.00998 -2.52579 D13 -3.04222 -0.00127 0.00000 -0.05743 -0.05742 -3.09964 D14 -0.68007 -0.00266 0.00000 -0.06871 -0.06872 -0.74879 D15 -1.24547 -0.00082 0.00000 -0.00741 -0.00742 -1.25288 D16 2.87248 -0.00055 0.00000 -0.00631 -0.00632 2.86617 D17 0.81286 -0.00106 0.00000 -0.00624 -0.00626 0.80660 D18 0.88455 0.00005 0.00000 -0.00349 -0.00347 0.88108 D19 -1.28068 0.00032 0.00000 -0.00238 -0.00237 -1.28306 D20 2.94288 -0.00018 0.00000 -0.00232 -0.00231 2.94056 D21 2.94055 -0.00052 0.00000 -0.00492 -0.00492 2.93563 D22 0.77532 -0.00025 0.00000 -0.00382 -0.00382 0.77150 D23 -1.28431 -0.00075 0.00000 -0.00376 -0.00376 -1.28807 D24 1.01885 0.00014 0.00000 0.01706 0.01706 1.03591 D25 3.11150 0.00017 0.00000 0.01614 0.01614 3.12764 D26 -1.06896 0.00014 0.00000 0.01635 0.01635 -1.05261 D27 -1.13043 -0.00013 0.00000 0.01455 0.01455 -1.11588 D28 0.96223 -0.00011 0.00000 0.01362 0.01362 0.97585 D29 3.06495 -0.00013 0.00000 0.01384 0.01384 3.07879 D30 3.09594 0.00006 0.00000 0.01456 0.01456 3.11050 D31 -1.09459 0.00008 0.00000 0.01364 0.01364 -1.08095 D32 1.00813 0.00006 0.00000 0.01385 0.01385 1.02198 D33 -1.19172 -0.00118 0.00000 0.00408 0.00408 -1.18764 D34 0.87918 -0.00071 0.00000 0.00700 0.00700 0.88618 D35 2.96767 -0.00084 0.00000 0.00452 0.00452 2.97219 D36 -1.45534 -0.00044 0.00000 0.04510 0.04510 -1.41024 D37 0.96967 -0.00131 0.00000 0.01428 0.01428 0.98395 Item Value Threshold Converged? Maximum Force 0.003812 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.131862 0.001800 NO RMS Displacement 0.030946 0.001200 NO Predicted change in Energy=-1.887320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844766 -1.672061 -0.391415 2 1 0 -2.194888 -1.736041 -1.424733 3 1 0 -1.202410 -2.527302 -0.190129 4 1 0 -2.707170 -1.717600 0.270616 5 6 0 -1.068919 -0.402682 -0.174018 6 1 0 -0.534266 -0.438776 1.020456 7 6 0 0.192372 -0.200328 -0.991134 8 1 0 -0.007867 0.508241 -1.796416 9 6 0 1.387397 0.303175 -0.162296 10 1 0 1.224642 1.344729 0.119716 11 6 0 2.706556 0.139572 -0.882322 12 1 0 2.686031 0.693450 -1.820286 13 1 0 3.525346 0.518207 -0.273436 14 1 0 2.894267 -0.910913 -1.105792 15 8 0 -1.982345 0.645545 -0.159759 16 8 0 -1.313329 1.888745 -0.012856 17 1 0 -1.153768 1.921935 0.939523 18 1 0 0.470101 -1.157667 -1.433738 19 8 0 1.466850 -0.474284 1.025682 20 8 0 0.367768 -0.177604 1.819224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092897 0.000000 3 H 1.088382 1.770693 0.000000 4 H 1.088163 1.771153 1.769805 0.000000 5 C 1.503504 2.147077 2.128870 2.147225 0.000000 6 H 2.287309 3.227927 2.504770 2.630430 1.309170 7 C 2.583717 2.871486 2.828751 3.507345 1.516403 8 H 3.178356 3.155631 3.636153 4.063647 2.141912 9 C 3.794856 4.311022 3.836597 4.586548 2.555750 10 H 4.333999 4.854859 4.580307 4.985958 2.898301 11 C 4.923164 5.276010 4.782401 5.838389 3.879426 12 H 5.307112 5.466466 5.305716 6.266710 4.243978 13 H 5.800802 6.255253 5.624388 6.643725 4.686704 14 H 4.852640 5.165468 4.498212 5.824203 4.102846 15 O 2.333215 2.705048 3.267442 2.508993 1.390443 16 O 3.620093 3.988686 4.420995 3.876709 2.310054 17 H 3.894314 4.478216 4.590663 4.013316 2.578957 18 H 2.590299 2.727042 2.493943 3.648753 2.127317 19 O 3.796003 4.583109 3.580227 4.420227 2.806160 20 O 3.466357 4.418052 3.467569 3.771606 2.467335 6 7 8 9 10 6 H 0.000000 7 C 2.152058 0.000000 8 H 3.018063 1.091167 0.000000 9 C 2.375328 1.539016 2.158508 0.000000 10 H 2.661951 2.164895 2.427004 1.091263 0.000000 11 C 3.802365 2.539389 2.887833 1.511749 2.156978 12 H 4.440954 2.775728 2.700362 2.141891 2.514644 13 H 4.366970 3.484265 3.847488 2.151609 2.476075 14 H 4.061858 2.796125 3.303535 2.152871 3.062261 15 O 2.159998 2.477111 2.568280 3.387091 3.294197 16 O 2.663086 2.754703 2.605975 3.135328 2.599005 17 H 2.441984 3.169152 3.285876 3.208100 2.581101 18 H 2.747476 1.090656 1.770661 2.142909 3.040484 19 O 2.001438 2.401436 3.332324 1.421988 2.046522 20 O 1.232844 2.815917 3.699234 2.279739 2.437224 11 12 13 14 15 11 C 0.000000 12 H 1.089486 0.000000 13 H 1.088358 1.768589 0.000000 14 H 1.090272 1.768572 1.770159 0.000000 15 O 4.771153 4.955137 5.510336 5.205660 0.000000 16 O 4.469346 4.548672 5.035778 5.170731 1.419405 17 H 4.625801 4.885671 5.033471 5.347423 1.877267 18 H 2.643600 2.913143 3.672789 2.458662 3.299862 19 O 2.356729 3.309009 2.628717 2.602181 3.815264 20 O 3.587322 4.402171 3.851452 3.934038 3.180720 16 17 18 19 20 16 O 0.000000 17 H 0.966223 0.000000 18 H 3.805280 4.213462 0.000000 19 O 3.793661 3.552032 2.740305 0.000000 20 O 3.233017 2.738067 3.398934 1.387699 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 -1.855282 -1.693362 -0.215581 2 1 0 -2.206987 -1.861137 -1.236649 3 1 0 -1.221135 -2.529269 0.073713 4 1 0 -2.717466 -1.661244 0.447523 5 6 0 -1.066848 -0.415935 -0.131475 6 1 0 -0.531448 -0.332718 1.060308 7 6 0 0.195591 -0.312164 -0.965117 8 1 0 0.001535 0.310643 -1.839816 9 6 0 1.396266 0.263130 -0.193114 10 1 0 1.243975 1.329935 -0.021098 11 6 0 2.713082 0.012490 -0.892085 12 1 0 2.697092 0.465873 -1.882624 13 1 0 3.536111 0.444397 -0.325867 14 1 0 2.890295 -1.057347 -1.004946 15 8 0 -1.969961 0.637007 -0.226512 16 8 0 -1.288675 1.882110 -0.209798 17 1 0 -1.127899 2.012710 0.733961 18 1 0 0.463522 -1.313067 -1.305612 19 8 0 1.469230 -0.387156 1.069365 20 8 0 0.373851 0.001322 1.827613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1663048 1.1327501 1.0867569 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 515.4624263834 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 = 515.4502079107 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.74D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996295 0.085972 0.002079 0.000735 Ang= 9.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -497.829601751 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 -0.000027945 0.000047821 -0.000043638 2 1 -0.000010061 -0.000010390 -0.000010204 3 1 0.000002388 -0.000003032 0.000001012 4 1 -0.000011440 -0.000011940 0.000000742 5 6 0.000079514 -0.000101023 0.000123369 6 1 -0.000105922 0.000008137 -0.000064864 7 6 -0.000022488 0.000019027 0.000003269 8 1 -0.000010379 0.000007928 -0.000024974 9 6 0.000012296 0.000027906 -0.000004178 10 1 -0.000001675 -0.000000996 -0.000020069 11 6 0.000006941 -0.000010451 0.000012801 12 1 -0.000000037 0.000002188 -0.000003309 13 1 0.000008056 0.000006862 0.000006658 14 1 0.000002997 -0.000005782 -0.000004642 15 8 -0.000019283 0.000190669 -0.000174657 16 8 -0.000095307 -0.000171672 0.000138616 17 1 0.000032544 -0.000071845 -0.000030531 18 1 0.000021971 -0.000007595 0.000008837 19 8 -0.000102630 -0.000022294 0.000062661 20 8 0.000240463 0.000106481 0.000023099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240463 RMS 0.000067555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335890 RMS 0.000082935 Search for a saddle point. Step number 6 out of a maximum of 97 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 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16721 0.00217 0.00279 0.00355 0.00606 Eigenvalues --- 0.01015 0.02498 0.02892 0.03615 0.03937 Eigenvalues --- 0.04261 0.04382 0.04432 0.04544 0.05562 Eigenvalues --- 0.05661 0.05965 0.07059 0.07482 0.10945 Eigenvalues --- 0.11652 0.12109 0.12296 0.13131 0.14188 Eigenvalues --- 0.14631 0.15194 0.17096 0.17776 0.18751 Eigenvalues --- 0.19960 0.22143 0.23846 0.24422 0.26477 Eigenvalues --- 0.27725 0.29147 0.30583 0.30877 0.32062 Eigenvalues --- 0.32373 0.32740 0.33002 0.33041 0.33203 Eigenvalues --- 0.33436 0.33717 0.33808 0.34098 0.43846 Eigenvalues --- 0.47609 0.64039 0.75711 1.62065 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94863 -0.15502 -0.09190 0.09037 -0.08341 D14 D9 D10 D11 D6 1 -0.06808 -0.05884 0.05320 0.04612 -0.04603 RFO step: Lambda0=5.074084418D-08 Lambda=-1.61966799D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01544454 RMS(Int)= 0.00027058 Iteration 2 RMS(Cart)= 0.00024333 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06528 0.00001 0.00000 0.00009 0.00009 2.06536 R2 2.05674 0.00000 0.00000 0.00002 0.00002 2.05676 R3 2.05633 0.00001 0.00000 -0.00002 -0.00002 2.05632 R4 2.84121 0.00001 0.00000 -0.00023 -0.00023 2.84098 R5 2.86559 0.00007 0.00000 0.00050 0.00050 2.86609 R6 2.62756 0.00001 0.00000 -0.00062 -0.00062 2.62694 R7 2.32974 0.00012 0.00000 -0.00019 -0.00019 2.32955 R8 2.06201 0.00003 0.00000 0.00029 0.00029 2.06230 R9 2.90832 0.00008 0.00000 0.00002 0.00002 2.90834 R10 2.06104 0.00001 0.00000 0.00004 0.00004 2.06108 R11 2.06219 -0.00001 0.00000 -0.00003 -0.00003 2.06216 R12 2.85679 0.00001 0.00000 0.00016 0.00016 2.85695 R13 2.68717 -0.00003 0.00000 0.00023 0.00023 2.68740 R14 2.05883 0.00000 0.00000 0.00002 0.00002 2.05885 R15 2.05670 0.00001 0.00000 0.00003 0.00003 2.05673 R16 2.06032 0.00001 0.00000 0.00003 0.00003 2.06034 R17 2.68229 -0.00023 0.00000 -0.00109 -0.00109 2.68120 R18 1.82590 -0.00003 0.00000 0.00079 0.00079 1.82669 R19 2.62237 -0.00011 0.00000 -0.00037 -0.00037 2.62201 A1 1.89434 0.00000 0.00000 -0.00037 -0.00037 1.89398 A2 1.89534 -0.00001 0.00000 -0.00019 -0.00019 1.89516 A3 1.92992 0.00001 0.00000 -0.00025 -0.00025 1.92966 A4 1.89900 -0.00001 0.00000 0.00017 0.00017 1.89917 A5 1.90936 0.00000 0.00000 0.00068 0.00068 1.91004 A6 1.93513 0.00001 0.00000 -0.00005 -0.00005 1.93509 A7 2.05326 -0.00009 0.00000 -0.00025 -0.00025 2.05301 A8 1.87441 -0.00001 0.00000 0.00030 0.00030 1.87472 A9 2.03906 0.00007 0.00000 0.00008 0.00008 2.03914 A10 1.90889 -0.00004 0.00000 -0.00115 -0.00115 1.90774 A11 1.98156 0.00034 0.00000 0.00239 0.00239 1.98395 A12 1.88951 -0.00015 0.00000 -0.00078 -0.00078 1.88873 A13 1.90445 -0.00014 0.00000 -0.00018 -0.00018 1.90427 A14 1.89360 0.00004 0.00000 -0.00009 -0.00009 1.89351 A15 1.88388 -0.00005 0.00000 -0.00026 -0.00026 1.88362 A16 1.91306 0.00004 0.00000 0.00056 0.00056 1.91363 A17 1.96671 -0.00012 0.00000 -0.00020 -0.00019 1.96652 A18 1.89066 0.00011 0.00000 0.00081 0.00081 1.89147 A19 1.93534 0.00003 0.00000 -0.00070 -0.00070 1.93464 A20 1.89048 -0.00006 0.00000 0.00049 0.00049 1.89098 A21 1.86500 0.00001 0.00000 -0.00094 -0.00094 1.86406 A22 1.91621 0.00000 0.00000 0.00002 0.00002 1.91623 A23 1.93089 0.00000 0.00000 0.00014 0.00014 1.93103 A24 1.93064 0.00000 0.00000 -0.00023 -0.00023 1.93041 A25 1.89542 0.00000 0.00000 -0.00002 -0.00002 1.89541 A26 1.89295 0.00000 0.00000 -0.00001 -0.00001 1.89294 A27 1.89689 0.00000 0.00000 0.00011 0.00011 1.89700 A28 1.93020 -0.00022 0.00000 0.00033 0.00033 1.93054 A29 1.78231 -0.00008 0.00000 0.00139 0.00139 1.78369 A30 1.89293 -0.00012 0.00000 0.00058 0.00058 1.89351 A31 1.73524 0.00007 0.00000 -0.00085 -0.00085 1.73439 D1 -1.06990 0.00000 0.00000 0.00023 0.00023 -1.06967 D2 1.27350 0.00000 0.00000 0.00043 0.00043 1.27393 D3 1.01553 0.00000 0.00000 0.00005 0.00004 1.01558 D4 -2.92425 0.00000 0.00000 0.00024 0.00024 -2.92400 D5 3.10997 0.00000 0.00000 0.00066 0.00066 3.11063 D6 -0.82981 0.00000 0.00000 0.00086 0.00086 -0.82895 D7 1.80378 -0.00011 0.00000 -0.01029 -0.01029 1.79350 D8 -2.34790 -0.00010 0.00000 -0.00971 -0.00972 -2.35762 D9 -0.25643 -0.00006 0.00000 -0.00908 -0.00908 -0.26551 D10 -0.46557 -0.00007 0.00000 -0.01058 -0.01058 -0.47615 D11 1.66593 -0.00006 0.00000 -0.01001 -0.01001 1.65592 D12 -2.52579 -0.00001 0.00000 -0.00937 -0.00937 -2.53516 D13 -3.09964 -0.00014 0.00000 -0.01129 -0.01129 -3.11093 D14 -0.74879 -0.00022 0.00000 -0.01126 -0.01126 -0.76006 D15 -1.25288 -0.00009 0.00000 -0.00680 -0.00680 -1.25968 D16 2.86617 -0.00007 0.00000 -0.00617 -0.00617 2.85999 D17 0.80660 -0.00008 0.00000 -0.00542 -0.00542 0.80118 D18 0.88108 -0.00002 0.00000 -0.00677 -0.00677 0.87430 D19 -1.28306 0.00000 0.00000 -0.00615 -0.00615 -1.28921 D20 2.94056 -0.00001 0.00000 -0.00539 -0.00539 2.93517 D21 2.93563 -0.00007 0.00000 -0.00713 -0.00713 2.92851 D22 0.77150 -0.00005 0.00000 -0.00651 -0.00651 0.76499 D23 -1.28807 -0.00006 0.00000 -0.00575 -0.00575 -1.29382 D24 1.03591 -0.00003 0.00000 -0.00387 -0.00387 1.03203 D25 3.12764 -0.00003 0.00000 -0.00380 -0.00380 3.12384 D26 -1.05261 -0.00003 0.00000 -0.00372 -0.00372 -1.05633 D27 -1.11588 -0.00001 0.00000 -0.00395 -0.00395 -1.11983 D28 0.97585 -0.00001 0.00000 -0.00387 -0.00387 0.97198 D29 3.07879 -0.00001 0.00000 -0.00379 -0.00379 3.07499 D30 3.11050 0.00004 0.00000 -0.00360 -0.00360 3.10690 D31 -1.08095 0.00004 0.00000 -0.00352 -0.00352 -1.08448 D32 1.02198 0.00004 0.00000 -0.00345 -0.00345 1.01853 D33 -1.18764 -0.00019 0.00000 0.00477 0.00477 -1.18287 D34 0.88618 -0.00012 0.00000 0.00617 0.00617 0.89236 D35 2.97219 -0.00011 0.00000 0.00509 0.00509 2.97728 D36 -1.41024 0.00012 0.00000 0.05499 0.05499 -1.35525 D37 0.98395 -0.00006 0.00000 0.00759 0.00759 0.99154 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.070251 0.001800 NO RMS Displacement 0.015380 0.001200 NO Predicted change in Energy=-8.109596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847988 -1.672288 -0.397547 2 1 0 -2.196791 -1.732680 -1.431575 3 1 0 -1.207494 -2.529389 -0.198195 4 1 0 -2.711505 -1.718306 0.262986 5 6 0 -1.070827 -0.404636 -0.175644 6 1 0 -0.536714 -0.437823 1.021085 7 6 0 0.191751 -0.201797 -0.991142 8 1 0 -0.010721 0.501494 -1.800691 9 6 0 1.385099 0.310619 -0.165333 10 1 0 1.222599 1.355314 0.104898 11 6 0 2.705651 0.139199 -0.881154 12 1 0 2.685509 0.679717 -1.826899 13 1 0 3.523013 0.527769 -0.276598 14 1 0 2.895249 -0.914064 -1.089506 15 8 0 -1.982437 0.644702 -0.158972 16 8 0 -1.313509 1.884872 0.007115 17 1 0 -1.116593 1.885584 0.953487 18 1 0 0.473055 -1.160658 -1.428209 19 8 0 1.463691 -0.454162 1.031052 20 8 0 0.360562 -0.155127 1.817726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092943 0.000000 3 H 1.088391 1.770503 0.000000 4 H 1.088155 1.771065 1.769913 0.000000 5 C 1.503384 2.146825 2.129263 2.147079 0.000000 6 H 2.292567 3.232345 2.512218 2.635160 1.310930 7 C 2.583648 2.871013 2.829193 3.507353 1.516668 8 H 3.173278 3.147488 3.631323 4.059619 2.141419 9 C 3.799828 4.313743 3.845551 4.591531 2.557981 10 H 4.341351 4.856818 4.592182 4.994928 2.904467 11 C 4.924529 5.276441 4.785446 5.839945 3.880114 12 H 5.303543 5.460109 5.301557 6.264654 4.244116 13 H 5.805389 6.257776 5.632944 6.648700 4.688597 14 H 4.853042 5.168754 4.498468 5.823378 4.101759 15 O 2.333118 2.705071 3.267557 2.508664 1.390116 16 O 3.619780 3.992079 4.420304 3.873339 2.309577 17 H 3.875395 4.466226 4.563619 4.001069 2.553847 18 H 2.590612 2.730440 2.492109 3.648634 2.126984 19 O 3.806829 4.593285 3.599006 4.429475 2.807552 20 O 3.476623 4.425684 3.487098 3.781314 2.466709 6 7 8 9 10 6 H 0.000000 7 C 2.153004 0.000000 8 H 3.020166 1.091322 0.000000 9 C 2.379310 1.539029 2.158505 0.000000 10 H 2.673933 2.165305 2.425151 1.091247 0.000000 11 C 3.803208 2.539305 2.890585 1.511834 2.156543 12 H 4.443267 2.773876 2.702241 2.141986 2.515626 13 H 4.370095 3.484271 3.848483 2.151793 2.474323 14 H 4.057064 2.797482 3.309721 2.152789 3.061771 15 O 2.157431 2.477128 2.569711 3.384073 3.293456 16 O 2.650747 2.759803 2.622814 3.128977 2.592651 17 H 2.395631 3.138551 3.274775 3.160812 2.544230 18 H 2.746118 1.090675 1.770743 2.142740 3.040122 19 O 2.000496 2.402246 3.332556 1.422112 2.046971 20 O 1.232744 2.814323 3.696206 2.280157 2.440967 11 12 13 14 15 11 C 0.000000 12 H 1.089495 0.000000 13 H 1.088373 1.768596 0.000000 14 H 1.090285 1.768581 1.770251 0.000000 15 O 4.770246 4.957109 5.507948 5.204563 0.000000 16 O 4.471022 4.561595 5.031319 5.172066 1.418828 17 H 4.585337 4.862164 4.988258 5.301578 1.878041 18 H 2.640716 2.905320 3.671407 2.458160 3.301474 19 O 2.356071 3.308535 2.629628 2.599545 3.807815 20 O 3.587481 4.402912 3.854042 3.930983 3.168076 16 17 18 19 20 16 O 0.000000 17 H 0.966642 0.000000 18 H 3.811458 4.180794 0.000000 19 O 3.772581 3.484005 2.743803 0.000000 20 O 3.200379 2.663343 3.399976 1.387506 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 -1.864981 -1.700606 -0.107847 2 1 0 -2.214726 -1.933696 -1.116744 3 1 0 -1.237265 -2.519633 0.238221 4 1 0 -2.729032 -1.619124 0.548551 5 6 0 -1.069070 -0.425191 -0.106427 6 1 0 -0.535411 -0.258851 1.079355 7 6 0 0.196314 -0.384853 -0.941567 8 1 0 0.004239 0.170820 -1.860979 9 6 0 1.397204 0.245061 -0.213775 10 1 0 1.250252 1.323005 -0.128559 11 6 0 2.715008 -0.066807 -0.885916 12 1 0 2.702815 0.302352 -1.910890 13 1 0 3.538097 0.408400 -0.355580 14 1 0 2.888933 -1.142891 -0.908637 15 8 0 -1.965001 0.624464 -0.273618 16 8 0 -1.277723 1.864752 -0.322694 17 1 0 -1.080742 2.026139 0.609802 18 1 0 0.463318 -1.408837 -1.205647 19 8 0 1.464531 -0.302496 1.096968 20 8 0 0.366027 0.144116 1.817382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1707151 1.1329448 1.0893381 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 515.7272806457 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 = 515.7150390751 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.71D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999378 0.035198 0.000714 0.001834 Ang= 4.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -497.829606256 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 -0.000001634 -0.000019466 0.000040780 2 1 0.000014181 0.000006450 0.000008274 3 1 0.000000742 0.000007717 -0.000001818 4 1 0.000007328 -0.000001557 0.000001590 5 6 0.000026928 0.000098671 -0.000015332 6 1 0.000028460 -0.000016122 0.000007584 7 6 -0.000015338 -0.000006553 0.000007848 8 1 0.000008351 0.000001585 0.000004982 9 6 0.000021934 -0.000013200 0.000010652 10 1 0.000002850 -0.000009399 -0.000003418 11 6 -0.000010446 -0.000000759 -0.000013676 12 1 0.000005822 0.000014598 0.000006768 13 1 -0.000005447 -0.000008463 0.000005213 14 1 -0.000001161 0.000010504 -0.000003135 15 8 -0.000099431 -0.000231590 0.000027378 16 8 0.000170603 0.000130532 -0.000024507 17 1 -0.000074464 0.000047159 0.000013560 18 1 -0.000014507 0.000005451 0.000004840 19 8 0.000115348 -0.000008162 -0.000081946 20 8 -0.000180119 -0.000007397 0.000004363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231590 RMS 0.000056019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202775 RMS 0.000052151 Search for a saddle point. Step number 7 out of a maximum of 97 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 --- -0.16727 0.00264 0.00279 0.00494 0.00661 Eigenvalues --- 0.01029 0.02491 0.02876 0.03612 0.03931 Eigenvalues --- 0.04259 0.04382 0.04431 0.04545 0.05562 Eigenvalues --- 0.05661 0.05958 0.07059 0.07482 0.10937 Eigenvalues --- 0.11652 0.12109 0.12295 0.13129 0.14188 Eigenvalues --- 0.14631 0.15193 0.17100 0.17789 0.18750 Eigenvalues --- 0.19961 0.22148 0.23851 0.24429 0.26474 Eigenvalues --- 0.27728 0.29187 0.30583 0.30907 0.32066 Eigenvalues --- 0.32371 0.32745 0.33000 0.33041 0.33203 Eigenvalues --- 0.33436 0.33716 0.33809 0.34098 0.43847 Eigenvalues --- 0.47607 0.64017 0.75718 1.62256 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94873 -0.15464 -0.09171 0.09029 -0.08344 D14 D9 D10 D6 D11 1 -0.06824 -0.05949 0.05256 -0.04620 0.04566 RFO step: Lambda0=7.936755836D-10 Lambda=-5.79013165D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00731050 RMS(Int)= 0.00006772 Iteration 2 RMS(Cart)= 0.00006168 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06536 -0.00001 0.00000 -0.00003 -0.00003 2.06533 R2 2.05676 -0.00001 0.00000 -0.00002 -0.00002 2.05674 R3 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R4 2.84098 -0.00002 0.00000 0.00006 0.00006 2.84105 R5 2.86609 -0.00002 0.00000 -0.00019 -0.00019 2.86590 R6 2.62694 -0.00004 0.00000 0.00017 0.00017 2.62710 R7 2.32955 -0.00002 0.00000 -0.00054 -0.00054 2.32901 R8 2.06230 0.00000 0.00000 -0.00011 -0.00011 2.06219 R9 2.90834 -0.00007 0.00000 0.00001 0.00001 2.90835 R10 2.06108 -0.00001 0.00000 -0.00002 -0.00002 2.06106 R11 2.06216 -0.00001 0.00000 -0.00003 -0.00003 2.06213 R12 2.85695 -0.00001 0.00000 -0.00009 -0.00009 2.85686 R13 2.68740 -0.00004 0.00000 -0.00009 -0.00009 2.68731 R14 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05884 R15 2.05673 0.00000 0.00000 0.00000 0.00000 2.05672 R16 2.06034 -0.00001 0.00000 -0.00002 -0.00002 2.06032 R17 2.68120 0.00020 0.00000 0.00070 0.00070 2.68190 R18 1.82669 0.00000 0.00000 -0.00043 -0.00043 1.82626 R19 2.62201 0.00012 0.00000 0.00025 0.00025 2.62226 A1 1.89398 0.00001 0.00000 0.00009 0.00009 1.89407 A2 1.89516 0.00001 0.00000 0.00009 0.00009 1.89525 A3 1.92966 -0.00002 0.00000 0.00009 0.00009 1.92976 A4 1.89917 0.00000 0.00000 -0.00005 -0.00005 1.89912 A5 1.91004 0.00000 0.00000 -0.00032 -0.00032 1.90971 A6 1.93509 0.00000 0.00000 0.00010 0.00010 1.93519 A7 2.05301 0.00004 0.00000 0.00014 0.00014 2.05315 A8 1.87472 -0.00002 0.00000 -0.00018 -0.00018 1.87454 A9 2.03914 -0.00001 0.00000 -0.00027 -0.00027 2.03887 A10 1.90774 0.00004 0.00000 0.00043 0.00043 1.90817 A11 1.98395 -0.00017 0.00000 -0.00094 -0.00094 1.98301 A12 1.88873 0.00006 0.00000 0.00032 0.00032 1.88904 A13 1.90427 0.00008 0.00000 0.00011 0.00011 1.90438 A14 1.89351 -0.00002 0.00000 0.00004 0.00004 1.89355 A15 1.88362 0.00002 0.00000 0.00007 0.00007 1.88369 A16 1.91363 -0.00002 0.00000 -0.00038 -0.00038 1.91325 A17 1.96652 0.00011 0.00000 0.00015 0.00015 1.96667 A18 1.89147 -0.00013 0.00000 -0.00042 -0.00042 1.89106 A19 1.93464 -0.00003 0.00000 0.00035 0.00035 1.93499 A20 1.89098 0.00004 0.00000 -0.00019 -0.00019 1.89078 A21 1.86406 0.00004 0.00000 0.00048 0.00048 1.86454 A22 1.91623 0.00000 0.00000 -0.00004 -0.00004 1.91619 A23 1.93103 -0.00001 0.00000 -0.00020 -0.00020 1.93084 A24 1.93041 0.00000 0.00000 0.00028 0.00028 1.93069 A25 1.89541 0.00000 0.00000 -0.00002 -0.00002 1.89538 A26 1.89294 0.00000 0.00000 0.00003 0.00003 1.89297 A27 1.89700 0.00000 0.00000 -0.00005 -0.00005 1.89695 A28 1.93054 0.00003 0.00000 -0.00084 -0.00084 1.92970 A29 1.78369 0.00002 0.00000 -0.00073 -0.00073 1.78296 A30 1.89351 -0.00008 0.00000 -0.00037 -0.00037 1.89313 A31 1.73439 -0.00004 0.00000 0.00037 0.00037 1.73476 D1 -1.06967 0.00000 0.00000 -0.00069 -0.00069 -1.07036 D2 1.27393 0.00000 0.00000 -0.00115 -0.00115 1.27278 D3 1.01558 0.00000 0.00000 -0.00072 -0.00072 1.01486 D4 -2.92400 -0.00001 0.00000 -0.00118 -0.00118 -2.92518 D5 3.11063 0.00000 0.00000 -0.00093 -0.00093 3.10971 D6 -0.82895 0.00000 0.00000 -0.00139 -0.00139 -0.83033 D7 1.79350 0.00005 0.00000 0.00557 0.00557 1.79906 D8 -2.35762 0.00005 0.00000 0.00538 0.00538 -2.35224 D9 -0.26551 0.00001 0.00000 0.00510 0.00510 -0.26041 D10 -0.47615 0.00005 0.00000 0.00601 0.00601 -0.47015 D11 1.65592 0.00006 0.00000 0.00582 0.00582 1.66173 D12 -2.53516 0.00002 0.00000 0.00554 0.00554 -2.52962 D13 -3.11093 0.00001 0.00000 0.00185 0.00185 -3.10908 D14 -0.76006 0.00003 0.00000 0.00160 0.00160 -0.75845 D15 -1.25968 0.00004 0.00000 0.00245 0.00245 -1.25723 D16 2.85999 0.00002 0.00000 0.00217 0.00217 2.86217 D17 0.80118 0.00000 0.00000 0.00176 0.00176 0.80294 D18 0.87430 0.00002 0.00000 0.00244 0.00244 0.87675 D19 -1.28921 0.00001 0.00000 0.00216 0.00216 -1.28704 D20 2.93517 -0.00002 0.00000 0.00175 0.00175 2.93692 D21 2.92851 0.00005 0.00000 0.00259 0.00259 2.93110 D22 0.76499 0.00003 0.00000 0.00231 0.00231 0.76731 D23 -1.29382 0.00001 0.00000 0.00190 0.00190 -1.29192 D24 1.03203 0.00005 0.00000 0.00428 0.00428 1.03631 D25 3.12384 0.00004 0.00000 0.00410 0.00410 3.12794 D26 -1.05633 0.00004 0.00000 0.00409 0.00409 -1.05224 D27 -1.11983 0.00002 0.00000 0.00440 0.00440 -1.11542 D28 0.97198 0.00002 0.00000 0.00422 0.00422 0.97621 D29 3.07499 0.00001 0.00000 0.00421 0.00421 3.07921 D30 3.10690 -0.00003 0.00000 0.00417 0.00417 3.11106 D31 -1.08448 -0.00004 0.00000 0.00399 0.00399 -1.08049 D32 1.01853 -0.00004 0.00000 0.00398 0.00398 1.02251 D33 -1.18287 0.00014 0.00000 -0.00240 -0.00240 -1.18527 D34 0.89236 0.00007 0.00000 -0.00320 -0.00320 0.88916 D35 2.97728 0.00007 0.00000 -0.00263 -0.00263 2.97465 D36 -1.35525 -0.00016 0.00000 -0.02591 -0.02591 -1.38116 D37 0.99154 0.00004 0.00000 -0.00277 -0.00277 0.98878 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.039110 0.001800 NO RMS Displacement 0.007325 0.001200 NO Predicted change in Energy=-2.894665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845992 -1.672197 -0.394428 2 1 0 -2.195685 -1.734819 -1.428004 3 1 0 -1.204163 -2.528061 -0.194126 4 1 0 -2.708770 -1.718186 0.267074 5 6 0 -1.069937 -0.403328 -0.175394 6 1 0 -0.535758 -0.436726 1.020898 7 6 0 0.192150 -0.200829 -0.991554 8 1 0 -0.009287 0.504906 -1.799154 9 6 0 1.386421 0.307331 -0.164442 10 1 0 1.224179 1.350804 0.110564 11 6 0 2.706383 0.138500 -0.881862 12 1 0 2.687380 0.686784 -1.823146 13 1 0 3.524647 0.520313 -0.274231 14 1 0 2.893692 -0.913428 -1.098806 15 8 0 -1.982711 0.645152 -0.161264 16 8 0 -1.313679 1.886374 -0.000361 17 1 0 -1.137289 1.900823 0.949712 18 1 0 0.471687 -1.159029 -1.431171 19 8 0 1.464765 -0.462683 1.028538 20 8 0 0.363568 -0.163363 1.818043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092925 0.000000 3 H 1.088379 1.770538 0.000000 4 H 1.088157 1.771108 1.769871 0.000000 5 C 1.503418 2.146907 2.129051 2.147185 0.000000 6 H 2.290470 3.230717 2.509329 2.632940 1.310564 7 C 2.583700 2.871476 2.828708 3.507400 1.516571 8 H 3.175928 3.151898 3.633557 4.061852 2.141604 9 C 3.797357 4.312592 3.840763 4.589065 2.557118 10 H 4.338145 4.856308 4.586423 4.991120 2.902020 11 C 4.923447 5.276160 4.782876 5.838768 3.879854 12 H 5.306363 5.464854 5.304059 6.266685 4.245099 13 H 5.802182 6.256118 5.626780 6.645252 4.687545 14 H 4.851442 5.165735 4.496433 5.822444 4.101615 15 O 2.333059 2.704487 3.267491 2.509183 1.390204 16 O 3.619679 3.991133 4.420043 3.874358 2.309282 17 H 3.882710 4.471200 4.574697 4.004094 2.565056 18 H 2.590331 2.728813 2.492590 3.648562 2.127126 19 O 3.801167 4.588227 3.589411 4.424309 2.806722 20 O 3.471853 4.422225 3.478276 3.776538 2.467045 6 7 8 9 10 6 H 0.000000 7 C 2.153012 0.000000 8 H 3.019361 1.091264 0.000000 9 C 2.377693 1.539033 2.158546 0.000000 10 H 2.668586 2.165020 2.425697 1.091232 0.000000 11 C 3.803007 2.539398 2.889730 1.511785 2.156739 12 H 4.442913 2.775892 2.702900 2.141910 2.514182 13 H 4.368085 3.484269 3.848937 2.151610 2.475871 14 H 4.059744 2.796003 3.305971 2.152941 3.062123 15 O 2.159084 2.476910 2.568415 3.386028 3.294841 16 O 2.654228 2.757970 2.616400 3.132227 2.596124 17 H 2.414755 3.154815 3.282870 3.185854 2.565778 18 H 2.747601 1.090666 1.770714 2.142791 3.040140 19 O 2.000706 2.401851 3.332402 1.422062 2.046777 20 O 1.232458 2.815070 3.697258 2.279918 2.439024 11 12 13 14 15 11 C 0.000000 12 H 1.089491 0.000000 13 H 1.088372 1.768577 0.000000 14 H 1.090275 1.768590 1.770209 0.000000 15 O 4.771117 4.957150 5.509931 5.204562 0.000000 16 O 4.471354 4.557415 5.034931 5.171794 1.419199 17 H 4.608065 4.877573 5.013730 5.325903 1.877689 18 H 2.641815 2.910320 3.671412 2.457010 3.300273 19 O 2.356409 3.308801 2.628041 2.602037 3.811564 20 O 3.587394 4.402398 3.851940 3.933463 3.174331 16 17 18 19 20 16 O 0.000000 17 H 0.966416 0.000000 18 H 3.809099 4.197630 0.000000 19 O 3.781065 3.516114 2.742494 0.000000 20 O 3.212659 2.695818 3.400064 1.387640 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 -1.859598 -1.699415 -0.149437 2 1 0 -2.210354 -1.907818 -1.163353 3 1 0 -1.228309 -2.524710 0.174495 4 1 0 -2.722674 -1.637873 0.510410 5 6 0 -1.067889 -0.421766 -0.116627 6 1 0 -0.533794 -0.286878 1.072544 7 6 0 0.196348 -0.355927 -0.951705 8 1 0 0.003380 0.226895 -1.853891 9 6 0 1.397048 0.252765 -0.205758 10 1 0 1.247769 1.327096 -0.086107 11 6 0 2.714608 -0.035037 -0.888915 12 1 0 2.702077 0.370300 -1.900120 13 1 0 3.537704 0.421264 -0.342238 14 1 0 2.888866 -1.109570 -0.949854 15 8 0 -1.967661 0.628660 -0.256915 16 8 0 -1.283327 1.871793 -0.277742 17 1 0 -1.106480 2.022484 0.660330 18 1 0 0.463914 -1.371346 -1.246469 19 8 0 1.466258 -0.335934 1.086876 20 8 0 0.369078 0.088786 1.822644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1691057 1.1326672 1.0883270 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 515.6102711668 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 = 515.5980413102 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.013826 -0.000255 -0.000963 Ang= -1.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -497.829607866 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 0.000000190 -0.000003456 -0.000008240 2 1 0.000001240 -0.000004818 -0.000002099 3 1 0.000003447 -0.000004404 0.000000780 4 1 -0.000000161 -0.000001789 0.000000844 5 6 -0.000007952 -0.000015449 0.000014923 6 1 0.000012166 0.000012313 -0.000025753 7 6 0.000002104 -0.000010080 0.000013077 8 1 0.000001082 -0.000005347 -0.000003115 9 6 -0.000009240 0.000004433 -0.000002765 10 1 0.000003296 0.000005045 0.000007691 11 6 -0.000001139 0.000000923 -0.000000067 12 1 0.000000574 0.000000379 -0.000000452 13 1 0.000000878 0.000007243 0.000000102 14 1 0.000003296 -0.000002104 0.000004143 15 8 0.000016369 0.000009400 0.000021672 16 8 -0.000027811 0.000018812 -0.000014796 17 1 0.000007724 -0.000008126 -0.000001762 18 1 0.000001771 -0.000001378 0.000002506 19 8 0.000005400 0.000006715 -0.000003476 20 8 -0.000013236 -0.000008313 -0.000003213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027811 RMS 0.000009036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092198 RMS 0.000017776 Search for a saddle point. Step number 8 out of a maximum of 97 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 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16715 0.00278 0.00301 0.00508 0.00683 Eigenvalues --- 0.01040 0.02508 0.02888 0.03612 0.03935 Eigenvalues --- 0.04259 0.04382 0.04431 0.04545 0.05562 Eigenvalues --- 0.05661 0.05959 0.07057 0.07482 0.10937 Eigenvalues --- 0.11653 0.12110 0.12296 0.13128 0.14188 Eigenvalues --- 0.14631 0.15194 0.17094 0.17770 0.18750 Eigenvalues --- 0.19963 0.22153 0.23852 0.24426 0.26465 Eigenvalues --- 0.27729 0.29190 0.30581 0.30899 0.32070 Eigenvalues --- 0.32375 0.32746 0.33002 0.33042 0.33203 Eigenvalues --- 0.33436 0.33718 0.33809 0.34094 0.43851 Eigenvalues --- 0.47607 0.63984 0.75673 1.62457 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94859 -0.15481 -0.09148 0.09061 -0.08325 D14 D9 D10 D6 D11 1 -0.06916 -0.05917 0.05305 -0.04693 0.04596 RFO step: Lambda0=4.537583961D-09 Lambda=-1.58280257D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089237 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06533 0.00000 0.00000 0.00001 0.00001 2.06533 R2 2.05674 0.00000 0.00000 0.00001 0.00001 2.05675 R3 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R4 2.84105 0.00001 0.00000 0.00002 0.00002 2.84107 R5 2.86590 0.00001 0.00000 0.00000 0.00000 2.86590 R6 2.62710 0.00002 0.00000 0.00000 0.00000 2.62711 R7 2.32901 0.00001 0.00000 0.00000 0.00000 2.32901 R8 2.06219 0.00000 0.00000 0.00001 0.00001 2.06220 R9 2.90835 -0.00001 0.00000 0.00000 0.00000 2.90835 R10 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R11 2.06213 0.00000 0.00000 0.00002 0.00002 2.06215 R12 2.85686 0.00000 0.00000 0.00003 0.00003 2.85689 R13 2.68731 -0.00003 0.00000 -0.00002 -0.00002 2.68729 R14 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R15 2.05672 0.00000 0.00000 0.00001 0.00001 2.05673 R16 2.06032 0.00000 0.00000 0.00001 0.00001 2.06033 R17 2.68190 0.00000 0.00000 -0.00003 -0.00003 2.68187 R18 1.82626 0.00000 0.00000 0.00005 0.00005 1.82631 R19 2.62226 -0.00002 0.00000 0.00005 0.00005 2.62231 A1 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A2 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A3 1.92976 0.00000 0.00000 -0.00003 -0.00003 1.92973 A4 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A5 1.90971 0.00000 0.00000 0.00004 0.00004 1.90975 A6 1.93519 0.00000 0.00000 -0.00002 -0.00002 1.93517 A7 2.05315 -0.00001 0.00000 -0.00006 -0.00006 2.05309 A8 1.87454 0.00000 0.00000 -0.00003 -0.00003 1.87451 A9 2.03887 0.00002 0.00000 0.00018 0.00018 2.03905 A10 1.90817 0.00001 0.00000 0.00003 0.00003 1.90820 A11 1.98301 -0.00003 0.00000 0.00010 0.00010 1.98312 A12 1.88904 0.00001 0.00000 -0.00008 -0.00008 1.88897 A13 1.90438 0.00001 0.00000 0.00001 0.00001 1.90439 A14 1.89355 0.00000 0.00000 -0.00002 -0.00002 1.89353 A15 1.88369 0.00001 0.00000 -0.00004 -0.00004 1.88365 A16 1.91325 0.00000 0.00000 0.00014 0.00014 1.91339 A17 1.96667 0.00003 0.00000 -0.00002 -0.00002 1.96665 A18 1.89106 -0.00005 0.00000 0.00002 0.00002 1.89108 A19 1.93499 -0.00001 0.00000 -0.00005 -0.00005 1.93494 A20 1.89078 0.00001 0.00000 0.00001 0.00001 1.89079 A21 1.86454 0.00002 0.00000 -0.00010 -0.00010 1.86443 A22 1.91619 0.00000 0.00000 0.00004 0.00004 1.91623 A23 1.93084 0.00000 0.00000 0.00002 0.00002 1.93085 A24 1.93069 0.00000 0.00000 -0.00006 -0.00006 1.93063 A25 1.89538 0.00000 0.00000 -0.00001 -0.00001 1.89537 A26 1.89297 0.00000 0.00000 0.00002 0.00002 1.89299 A27 1.89695 0.00000 0.00000 -0.00001 -0.00001 1.89694 A28 1.92970 0.00005 0.00000 0.00030 0.00030 1.93000 A29 1.78296 0.00000 0.00000 0.00001 0.00001 1.78297 A30 1.89313 -0.00009 0.00000 0.00004 0.00004 1.89317 A31 1.73476 -0.00005 0.00000 -0.00004 -0.00004 1.73473 D1 -1.07036 0.00000 0.00000 0.00027 0.00027 -1.07009 D2 1.27278 0.00000 0.00000 0.00046 0.00046 1.27325 D3 1.01486 0.00000 0.00000 0.00028 0.00028 1.01513 D4 -2.92518 0.00000 0.00000 0.00047 0.00047 -2.92471 D5 3.10971 0.00000 0.00000 0.00030 0.00030 3.11001 D6 -0.83033 0.00000 0.00000 0.00049 0.00049 -0.82984 D7 1.79906 0.00000 0.00000 -0.00101 -0.00101 1.79806 D8 -2.35224 0.00000 0.00000 -0.00091 -0.00091 -2.35315 D9 -0.26041 -0.00001 0.00000 -0.00095 -0.00095 -0.26136 D10 -0.47015 0.00000 0.00000 -0.00111 -0.00111 -0.47125 D11 1.66173 0.00000 0.00000 -0.00101 -0.00101 1.66073 D12 -2.52962 -0.00001 0.00000 -0.00105 -0.00105 -2.53067 D13 -3.10908 0.00002 0.00000 0.00080 0.00080 -3.10828 D14 -0.75845 0.00002 0.00000 0.00087 0.00087 -0.75759 D15 -1.25723 0.00001 0.00000 0.00002 0.00002 -1.25720 D16 2.86217 0.00000 0.00000 0.00000 0.00000 2.86217 D17 0.80294 -0.00001 0.00000 0.00013 0.00013 0.80307 D18 0.87675 0.00001 0.00000 0.00014 0.00014 0.87688 D19 -1.28704 0.00000 0.00000 0.00012 0.00012 -1.28693 D20 2.93692 -0.00001 0.00000 0.00024 0.00024 2.93716 D21 2.93110 0.00001 0.00000 0.00009 0.00009 2.93118 D22 0.76731 0.00000 0.00000 0.00007 0.00007 0.76737 D23 -1.29192 -0.00001 0.00000 0.00019 0.00019 -1.29173 D24 1.03631 0.00001 0.00000 -0.00098 -0.00098 1.03533 D25 3.12794 0.00001 0.00000 -0.00096 -0.00096 3.12698 D26 -1.05224 0.00001 0.00000 -0.00099 -0.00099 -1.05324 D27 -1.11542 0.00000 0.00000 -0.00111 -0.00111 -1.11653 D28 0.97621 0.00000 0.00000 -0.00109 -0.00109 0.97512 D29 3.07921 0.00000 0.00000 -0.00112 -0.00112 3.07809 D30 3.11106 -0.00001 0.00000 -0.00103 -0.00103 3.11004 D31 -1.08049 -0.00002 0.00000 -0.00101 -0.00101 -1.08150 D32 1.02251 -0.00002 0.00000 -0.00104 -0.00104 1.02147 D33 -1.18527 0.00003 0.00000 0.00040 0.00040 -1.18487 D34 0.88916 0.00001 0.00000 0.00059 0.00059 0.88975 D35 2.97465 0.00001 0.00000 0.00047 0.00047 2.97512 D36 -1.38116 0.00002 0.00000 0.00217 0.00217 -1.37899 D37 0.98878 -0.00005 0.00000 -0.00011 -0.00011 0.98866 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004797 0.001800 NO RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-7.687134D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846369 -1.672176 -0.394849 2 1 0 -2.195823 -1.734368 -1.428534 3 1 0 -1.204847 -2.528301 -0.194656 4 1 0 -2.709328 -1.718107 0.266425 5 6 0 -1.070023 -0.403570 -0.175249 6 1 0 -0.535640 -0.437198 1.020782 7 6 0 0.192101 -0.201071 -0.991349 8 1 0 -0.009410 0.504267 -1.799289 9 6 0 1.386265 0.307637 -0.164419 10 1 0 1.223931 1.351182 0.110295 11 6 0 2.706263 0.138800 -0.881801 12 1 0 2.686827 0.685904 -1.823763 13 1 0 3.524365 0.521876 -0.274740 14 1 0 2.894195 -0.913291 -1.097439 15 8 0 -1.982616 0.645061 -0.160417 16 8 0 -1.313644 1.886363 -0.000024 17 1 0 -1.134751 1.899931 0.949619 18 1 0 0.471853 -1.159405 -1.430538 19 8 0 1.464886 -0.462007 1.028770 20 8 0 0.363366 -0.163186 1.818062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092928 0.000000 3 H 1.088384 1.770543 0.000000 4 H 1.088159 1.771112 1.769880 0.000000 5 C 1.503428 2.146898 2.129093 2.147184 0.000000 6 H 2.290675 3.230791 2.509549 2.633382 1.310415 7 C 2.583665 2.871291 2.828814 3.507375 1.516569 8 H 3.175496 3.151087 3.633234 4.061487 2.141629 9 C 3.797721 4.312671 3.841526 4.589460 2.557203 10 H 4.338503 4.856268 4.587194 4.991536 2.902226 11 C 4.923740 5.276185 4.783553 5.839105 3.879913 12 H 5.305865 5.463900 5.303794 6.266310 4.244817 13 H 5.802850 6.256391 5.628093 6.645999 4.687723 14 H 4.852060 5.166437 4.497268 5.822999 4.101862 15 O 2.333047 2.704674 3.267465 2.508957 1.390206 16 O 3.619790 3.991062 4.420292 3.874420 2.309513 17 H 3.882517 4.470975 4.574223 4.004528 2.564300 18 H 2.590317 2.728935 2.492510 3.648526 2.127068 19 O 3.802054 4.588904 3.590796 4.425271 2.806928 20 O 3.472312 4.422494 3.479094 3.777142 2.466917 6 7 8 9 10 6 H 0.000000 7 C 2.152681 0.000000 8 H 3.019285 1.091272 0.000000 9 C 2.377647 1.539034 2.158558 0.000000 10 H 2.668967 2.165129 2.425883 1.091241 0.000000 11 C 3.802833 2.539395 2.889677 1.511800 2.156719 12 H 4.442645 2.775481 2.702459 2.141954 2.514605 13 H 4.368277 3.484274 3.848652 2.151636 2.475479 14 H 4.059223 2.796395 3.306506 2.152915 3.062065 15 O 2.158762 2.477050 2.568904 3.385739 3.294515 16 O 2.654481 2.758146 2.616978 3.131918 2.595741 17 H 2.413746 3.153110 3.281885 3.183080 2.563000 18 H 2.746925 1.090666 1.770704 2.142760 3.040203 19 O 2.000697 2.401864 3.332439 1.422052 2.046781 20 O 1.232457 2.814882 3.697254 2.279962 2.439334 11 12 13 14 15 11 C 0.000000 12 H 1.089492 0.000000 13 H 1.088375 1.768572 0.000000 14 H 1.090281 1.768607 1.770212 0.000000 15 O 4.770983 4.957023 5.509544 5.204781 0.000000 16 O 4.471148 4.557509 5.034245 5.171874 1.419183 17 H 4.605331 4.875445 5.010534 5.323256 1.877699 18 H 2.641787 2.909622 3.671567 2.457492 3.300563 19 O 2.356325 3.308743 2.628424 2.601411 3.811172 20 O 3.587426 4.402535 3.852407 3.932924 3.173527 16 17 18 19 20 16 O 0.000000 17 H 0.966441 0.000000 18 H 3.809340 4.195933 0.000000 19 O 3.780673 3.513279 2.742385 0.000000 20 O 3.212234 2.693510 3.399650 1.387669 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 -1.860392 -1.699275 -0.147321 2 1 0 -2.210915 -1.908814 -1.161086 3 1 0 -1.229659 -2.524491 0.177906 4 1 0 -2.723662 -1.636399 0.512150 5 6 0 -1.068042 -0.421976 -0.115941 6 1 0 -0.533765 -0.285582 1.072811 7 6 0 0.196290 -0.357831 -0.951006 8 1 0 0.003448 0.223142 -1.854420 9 6 0 1.397024 0.252249 -0.206248 10 1 0 1.247947 1.326843 -0.088641 11 6 0 2.714572 -0.037025 -0.888837 12 1 0 2.701753 0.365418 -1.901195 13 1 0 3.537623 0.421097 -0.343610 14 1 0 2.889154 -1.111680 -0.946713 15 8 0 -1.967331 0.628723 -0.257298 16 8 0 -1.282709 1.871634 -0.280620 17 1 0 -1.103373 2.022828 0.656924 18 1 0 0.463800 -1.373872 -1.243670 19 8 0 1.466292 -0.333984 1.087493 20 8 0 0.368866 0.091710 1.822383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1691669 1.1326833 1.0883627 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 515.6158230185 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 = 515.6035918524 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000795 0.000005 0.000119 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -497.829607963 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 0.000001670 -0.000000579 0.000002813 2 1 0.000001981 -0.000002527 0.000001197 3 1 0.000001933 -0.000000681 0.000001025 4 1 0.000001551 -0.000002796 0.000000258 5 6 0.000005251 0.000001852 -0.000007725 6 1 -0.000000299 -0.000004319 0.000011569 7 6 -0.000002467 0.000002711 -0.000003632 8 1 0.000000846 -0.000002358 -0.000001299 9 6 0.000000834 0.000002290 -0.000000062 10 1 -0.000003165 0.000000894 -0.000002206 11 6 -0.000000508 0.000002233 -0.000000139 12 1 -0.000000221 0.000001823 0.000001241 13 1 -0.000001022 0.000002262 0.000000520 14 1 0.000000300 0.000002293 0.000000562 15 8 -0.000004765 0.000000712 -0.000005805 16 8 0.000000258 -0.000008927 0.000002426 17 1 -0.000002812 0.000000581 -0.000003061 18 1 0.000000754 -0.000000809 0.000001710 19 8 -0.000003240 0.000000556 0.000004270 20 8 0.000003120 0.000004791 -0.000003665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011569 RMS 0.000003161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031352 RMS 0.000005954 Search for a saddle point. Step number 9 out of a maximum of 97 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 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16733 0.00273 0.00279 0.00507 0.00658 Eigenvalues --- 0.01055 0.02518 0.02929 0.03614 0.03952 Eigenvalues --- 0.04261 0.04383 0.04431 0.04545 0.05562 Eigenvalues --- 0.05661 0.05963 0.07057 0.07482 0.10941 Eigenvalues --- 0.11653 0.12110 0.12296 0.13128 0.14188 Eigenvalues --- 0.14631 0.15195 0.17093 0.17762 0.18750 Eigenvalues --- 0.19965 0.22155 0.23856 0.24423 0.26461 Eigenvalues --- 0.27730 0.29192 0.30581 0.30892 0.32076 Eigenvalues --- 0.32379 0.32748 0.33003 0.33043 0.33204 Eigenvalues --- 0.33436 0.33721 0.33809 0.34095 0.43881 Eigenvalues --- 0.47608 0.63956 0.75624 1.62753 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94798 -0.15503 -0.09171 0.09088 -0.08324 D14 D10 D9 D11 D6 1 -0.07130 0.05661 -0.05594 0.04889 -0.04878 RFO step: Lambda0=1.086339130D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010342 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R2 2.05675 0.00000 0.00000 0.00000 0.00000 2.05674 R3 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R4 2.84107 0.00000 0.00000 0.00000 0.00000 2.84106 R5 2.86590 -0.00001 0.00000 -0.00001 -0.00001 2.86589 R6 2.62711 0.00000 0.00000 0.00000 0.00000 2.62711 R7 2.32901 -0.00001 0.00000 0.00005 0.00005 2.32906 R8 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R9 2.90835 0.00000 0.00000 0.00000 0.00000 2.90835 R10 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R11 2.06215 0.00000 0.00000 -0.00001 -0.00001 2.06214 R12 2.85689 0.00000 0.00000 -0.00001 -0.00001 2.85688 R13 2.68729 0.00001 0.00000 0.00001 0.00001 2.68730 R14 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R15 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R16 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 R17 2.68187 0.00000 0.00000 -0.00001 -0.00001 2.68186 R18 1.82631 0.00000 0.00000 0.00000 0.00000 1.82631 R19 2.62231 0.00000 0.00000 -0.00003 -0.00003 2.62228 A1 1.89407 0.00000 0.00000 0.00000 0.00000 1.89406 A2 1.89525 0.00000 0.00000 0.00000 0.00000 1.89524 A3 1.92973 0.00000 0.00000 0.00000 0.00000 1.92972 A4 1.89912 0.00000 0.00000 0.00000 0.00000 1.89913 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90976 A6 1.93517 0.00000 0.00000 0.00001 0.00001 1.93518 A7 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 A8 1.87451 0.00000 0.00000 -0.00001 -0.00001 1.87450 A9 2.03905 0.00000 0.00000 -0.00002 -0.00002 2.03904 A10 1.90820 0.00000 0.00000 0.00002 0.00002 1.90821 A11 1.98312 0.00001 0.00000 0.00000 0.00000 1.98311 A12 1.88897 0.00000 0.00000 -0.00002 -0.00002 1.88895 A13 1.90439 0.00000 0.00000 0.00001 0.00001 1.90440 A14 1.89353 0.00000 0.00000 0.00000 0.00000 1.89352 A15 1.88365 0.00000 0.00000 -0.00001 -0.00001 1.88364 A16 1.91339 0.00000 0.00000 -0.00001 -0.00001 1.91338 A17 1.96665 -0.00001 0.00000 0.00000 0.00000 1.96666 A18 1.89108 0.00002 0.00000 -0.00001 -0.00001 1.89107 A19 1.93494 0.00000 0.00000 0.00001 0.00001 1.93494 A20 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A21 1.86443 -0.00001 0.00000 0.00001 0.00001 1.86444 A22 1.91623 0.00000 0.00000 -0.00001 -0.00001 1.91623 A23 1.93085 0.00000 0.00000 0.00000 0.00000 1.93085 A24 1.93063 0.00000 0.00000 0.00001 0.00001 1.93064 A25 1.89537 0.00000 0.00000 0.00000 0.00000 1.89537 A26 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A27 1.89694 0.00000 0.00000 0.00000 0.00000 1.89694 A28 1.93000 -0.00001 0.00000 -0.00005 -0.00005 1.92995 A29 1.78297 0.00000 0.00000 0.00002 0.00002 1.78299 A30 1.89317 0.00003 0.00000 0.00000 0.00000 1.89316 A31 1.73473 0.00002 0.00000 0.00001 0.00001 1.73473 D1 -1.07009 0.00000 0.00000 -0.00006 -0.00006 -1.07015 D2 1.27325 0.00000 0.00000 -0.00010 -0.00010 1.27315 D3 1.01513 0.00000 0.00000 -0.00007 -0.00007 1.01507 D4 -2.92471 0.00000 0.00000 -0.00010 -0.00010 -2.92482 D5 3.11001 0.00000 0.00000 -0.00006 -0.00006 3.10995 D6 -0.82984 0.00000 0.00000 -0.00010 -0.00010 -0.82994 D7 1.79806 0.00000 0.00000 -0.00009 -0.00009 1.79796 D8 -2.35315 0.00000 0.00000 -0.00007 -0.00007 -2.35321 D9 -0.26136 0.00000 0.00000 -0.00009 -0.00009 -0.26145 D10 -0.47125 0.00000 0.00000 -0.00006 -0.00006 -0.47131 D11 1.66073 0.00000 0.00000 -0.00003 -0.00003 1.66070 D12 -2.53067 0.00000 0.00000 -0.00006 -0.00006 -2.53073 D13 -3.10828 0.00000 0.00000 -0.00019 -0.00019 -3.10847 D14 -0.75759 0.00000 0.00000 -0.00022 -0.00022 -0.75780 D15 -1.25720 0.00000 0.00000 -0.00001 -0.00001 -1.25721 D16 2.86217 0.00000 0.00000 -0.00002 -0.00002 2.86215 D17 0.80307 0.00000 0.00000 -0.00002 -0.00002 0.80305 D18 0.87688 0.00000 0.00000 0.00002 0.00002 0.87690 D19 -1.28693 0.00000 0.00000 0.00002 0.00002 -1.28691 D20 2.93716 0.00001 0.00000 0.00001 0.00001 2.93717 D21 2.93118 0.00000 0.00000 0.00002 0.00002 2.93120 D22 0.76737 0.00000 0.00000 0.00001 0.00001 0.76738 D23 -1.29173 0.00000 0.00000 0.00001 0.00001 -1.29172 D24 1.03533 0.00000 0.00000 0.00014 0.00014 1.03547 D25 3.12698 0.00000 0.00000 0.00014 0.00014 3.12712 D26 -1.05324 0.00000 0.00000 0.00014 0.00014 -1.05310 D27 -1.11653 0.00000 0.00000 0.00015 0.00015 -1.11639 D28 0.97512 0.00000 0.00000 0.00014 0.00014 0.97526 D29 3.07809 0.00000 0.00000 0.00014 0.00014 3.07823 D30 3.11004 0.00001 0.00000 0.00014 0.00014 3.11017 D31 -1.08150 0.00001 0.00000 0.00013 0.00013 -1.08137 D32 1.02147 0.00001 0.00000 0.00013 0.00013 1.02160 D33 -1.18487 -0.00001 0.00000 -0.00003 -0.00003 -1.18490 D34 0.88975 0.00000 0.00000 -0.00005 -0.00005 0.88970 D35 2.97512 0.00000 0.00000 -0.00003 -0.00003 2.97509 D36 -1.37899 0.00000 0.00000 0.00011 0.00011 -1.37888 D37 0.98866 0.00002 0.00000 0.00015 0.00015 0.98881 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-3.014012D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5034 -DE/DX = 0.0 ! ! R5 R(5,7) 1.5166 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3902 -DE/DX = 0.0 ! ! R7 R(6,20) 1.2325 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R9 R(7,9) 1.539 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0907 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5118 -DE/DX = 0.0 ! ! R13 R(9,19) 1.4221 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0884 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0903 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4192 -DE/DX = 0.0 ! ! R18 R(16,17) 0.9664 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.522 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5896 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5653 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8118 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4209 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8773 -DE/DX = 0.0 ! ! A7 A(1,5,7) 117.6335 -DE/DX = 0.0 ! ! A8 A(1,5,15) 107.4015 -DE/DX = 0.0 ! ! A9 A(7,5,15) 116.8291 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.3316 -DE/DX = 0.0 ! ! A11 A(5,7,9) 113.6242 -DE/DX = 0.0 ! ! A12 A(5,7,18) 108.2298 -DE/DX = 0.0 ! ! A13 A(8,7,9) 109.1134 -DE/DX = 0.0 ! ! A14 A(8,7,18) 108.491 -DE/DX = 0.0 ! ! A15 A(9,7,18) 107.9251 -DE/DX = 0.0 ! ! A16 A(7,9,10) 109.6289 -DE/DX = 0.0 ! ! A17 A(7,9,11) 112.681 -DE/DX = 0.0 ! ! A18 A(7,9,19) 108.3509 -DE/DX = 0.0 ! ! A19 A(10,9,11) 110.8636 -DE/DX = 0.0 ! ! A20 A(10,9,19) 108.3343 -DE/DX = 0.0 ! ! A21 A(11,9,19) 106.8242 -DE/DX = 0.0 ! ! A22 A(9,11,12) 109.7921 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.6297 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.6171 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.5966 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.4605 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6867 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.5808 -DE/DX = 0.0 ! ! A29 A(15,16,17) 102.1568 -DE/DX = 0.0 ! ! A30 A(9,19,20) 108.4705 -DE/DX = 0.0 ! ! A31 A(6,20,19) 99.3925 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -61.3116 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 72.9516 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 58.1629 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -167.5738 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 178.1903 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -47.5465 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 103.0212 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -134.8254 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) -14.9749 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) -27.0008 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 95.1527 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -144.9969 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) -178.0914 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -43.4065 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) -72.0325 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) 163.9903 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) 46.0125 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) 50.2417 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -73.7355 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 168.2867 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) 167.9444 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 43.9672 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -74.0106 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 59.32 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) 179.1629 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -60.3461 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -63.9726 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 55.8703 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 176.3613 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) 178.192 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) -61.9652 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) 58.5258 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) -67.888 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) 50.9787 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) 170.4621 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) -79.0102 -DE/DX = 0.0 ! ! D37 D(9,19,20,6) 56.6462 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846369 -1.672176 -0.394849 2 1 0 -2.195823 -1.734368 -1.428534 3 1 0 -1.204847 -2.528301 -0.194656 4 1 0 -2.709328 -1.718107 0.266425 5 6 0 -1.070023 -0.403570 -0.175249 6 1 0 -0.535640 -0.437198 1.020782 7 6 0 0.192101 -0.201071 -0.991349 8 1 0 -0.009410 0.504267 -1.799289 9 6 0 1.386265 0.307637 -0.164419 10 1 0 1.223931 1.351182 0.110295 11 6 0 2.706263 0.138800 -0.881801 12 1 0 2.686827 0.685904 -1.823763 13 1 0 3.524365 0.521876 -0.274740 14 1 0 2.894195 -0.913291 -1.097439 15 8 0 -1.982616 0.645061 -0.160417 16 8 0 -1.313644 1.886363 -0.000024 17 1 0 -1.134751 1.899931 0.949619 18 1 0 0.471853 -1.159405 -1.430538 19 8 0 1.464886 -0.462007 1.028770 20 8 0 0.363366 -0.163186 1.818062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092928 0.000000 3 H 1.088384 1.770543 0.000000 4 H 1.088159 1.771112 1.769880 0.000000 5 C 1.503428 2.146898 2.129093 2.147184 0.000000 6 H 2.290675 3.230791 2.509549 2.633382 1.310415 7 C 2.583665 2.871291 2.828814 3.507375 1.516569 8 H 3.175496 3.151087 3.633234 4.061487 2.141629 9 C 3.797721 4.312671 3.841526 4.589460 2.557203 10 H 4.338503 4.856268 4.587194 4.991536 2.902226 11 C 4.923740 5.276185 4.783553 5.839105 3.879913 12 H 5.305865 5.463900 5.303794 6.266310 4.244817 13 H 5.802850 6.256391 5.628093 6.645999 4.687723 14 H 4.852060 5.166437 4.497268 5.822999 4.101862 15 O 2.333047 2.704674 3.267465 2.508957 1.390206 16 O 3.619790 3.991062 4.420292 3.874420 2.309513 17 H 3.882517 4.470975 4.574223 4.004528 2.564300 18 H 2.590317 2.728935 2.492510 3.648526 2.127068 19 O 3.802054 4.588904 3.590796 4.425271 2.806928 20 O 3.472312 4.422494 3.479094 3.777142 2.466917 6 7 8 9 10 6 H 0.000000 7 C 2.152681 0.000000 8 H 3.019285 1.091272 0.000000 9 C 2.377647 1.539034 2.158558 0.000000 10 H 2.668967 2.165129 2.425883 1.091241 0.000000 11 C 3.802833 2.539395 2.889677 1.511800 2.156719 12 H 4.442645 2.775481 2.702459 2.141954 2.514605 13 H 4.368277 3.484274 3.848652 2.151636 2.475479 14 H 4.059223 2.796395 3.306506 2.152915 3.062065 15 O 2.158762 2.477050 2.568904 3.385739 3.294515 16 O 2.654481 2.758146 2.616978 3.131918 2.595741 17 H 2.413746 3.153110 3.281885 3.183080 2.563000 18 H 2.746925 1.090666 1.770704 2.142760 3.040203 19 O 2.000697 2.401864 3.332439 1.422052 2.046781 20 O 1.232457 2.814882 3.697254 2.279962 2.439334 11 12 13 14 15 11 C 0.000000 12 H 1.089492 0.000000 13 H 1.088375 1.768572 0.000000 14 H 1.090281 1.768607 1.770212 0.000000 15 O 4.770983 4.957023 5.509544 5.204781 0.000000 16 O 4.471148 4.557509 5.034245 5.171874 1.419183 17 H 4.605331 4.875445 5.010534 5.323256 1.877699 18 H 2.641787 2.909622 3.671567 2.457492 3.300563 19 O 2.356325 3.308743 2.628424 2.601411 3.811172 20 O 3.587426 4.402535 3.852407 3.932924 3.173527 16 17 18 19 20 16 O 0.000000 17 H 0.966441 0.000000 18 H 3.809340 4.195933 0.000000 19 O 3.780673 3.513279 2.742385 0.000000 20 O 3.212234 2.693510 3.399650 1.387669 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 -1.860392 -1.699275 -0.147321 2 1 0 -2.210915 -1.908814 -1.161086 3 1 0 -1.229659 -2.524491 0.177906 4 1 0 -2.723662 -1.636399 0.512150 5 6 0 -1.068042 -0.421976 -0.115941 6 1 0 -0.533765 -0.285582 1.072811 7 6 0 0.196290 -0.357831 -0.951006 8 1 0 0.003448 0.223142 -1.854420 9 6 0 1.397024 0.252249 -0.206248 10 1 0 1.247947 1.326843 -0.088641 11 6 0 2.714572 -0.037025 -0.888837 12 1 0 2.701753 0.365418 -1.901195 13 1 0 3.537623 0.421097 -0.343610 14 1 0 2.889154 -1.111680 -0.946713 15 8 0 -1.967331 0.628723 -0.257298 16 8 0 -1.282709 1.871634 -0.280620 17 1 0 -1.103373 2.022828 0.656924 18 1 0 0.463800 -1.373872 -1.243670 19 8 0 1.466292 -0.333984 1.087493 20 8 0 0.368866 0.091710 1.822383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1691669 1.1326833 1.0883627 ********************************************************************** 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 -- -19.34375 -19.32607 -19.32022 -19.30696 -10.36987 Alpha occ. eigenvalues -- -10.35149 -10.30492 -10.29825 -10.28825 -1.26578 Alpha occ. eigenvalues -- -1.24550 -1.04665 -0.99509 -0.90593 -0.85270 Alpha occ. eigenvalues -- -0.81075 -0.71720 -0.70573 -0.65753 -0.62485 Alpha occ. eigenvalues -- -0.59020 -0.57112 -0.56488 -0.54780 -0.52748 Alpha occ. eigenvalues -- -0.51777 -0.49548 -0.49083 -0.48744 -0.47499 Alpha occ. eigenvalues -- -0.45558 -0.44556 -0.43941 -0.40577 -0.38907 Alpha occ. eigenvalues -- -0.35095 -0.29691 Alpha virt. eigenvalues -- 0.02859 0.03276 0.03735 0.04196 0.05141 Alpha virt. eigenvalues -- 0.05427 0.05753 0.06643 0.06926 0.07656 Alpha virt. eigenvalues -- 0.08145 0.08833 0.09987 0.10460 0.10890 Alpha virt. eigenvalues -- 0.11535 0.11891 0.12166 0.12706 0.13242 Alpha virt. eigenvalues -- 0.13800 0.14057 0.14182 0.14611 0.14887 Alpha virt. eigenvalues -- 0.15594 0.15764 0.16064 0.16775 0.17120 Alpha virt. eigenvalues -- 0.18251 0.19232 0.19887 0.20112 0.20657 Alpha virt. eigenvalues -- 0.21342 0.22236 0.22394 0.22622 0.23227 Alpha virt. eigenvalues -- 0.23546 0.23878 0.24166 0.24759 0.25293 Alpha virt. eigenvalues -- 0.25691 0.26471 0.27088 0.27474 0.27854 Alpha virt. eigenvalues -- 0.28723 0.28818 0.29691 0.30114 0.30554 Alpha virt. eigenvalues -- 0.31718 0.32007 0.32396 0.32560 0.32918 Alpha virt. eigenvalues -- 0.33590 0.34234 0.34860 0.35073 0.35984 Alpha virt. eigenvalues -- 0.36069 0.36600 0.37181 0.37554 0.38317 Alpha virt. eigenvalues -- 0.38868 0.39233 0.39814 0.39964 0.40423 Alpha virt. eigenvalues -- 0.40737 0.41568 0.41911 0.42128 0.42570 Alpha virt. eigenvalues -- 0.42789 0.43334 0.43520 0.43743 0.44982 Alpha virt. eigenvalues -- 0.45471 0.45923 0.46350 0.46585 0.47060 Alpha virt. eigenvalues -- 0.47447 0.49030 0.49081 0.49549 0.49886 Alpha virt. eigenvalues -- 0.50161 0.51249 0.51489 0.52060 0.52322 Alpha virt. eigenvalues -- 0.53194 0.53536 0.54393 0.54754 0.55281 Alpha virt. eigenvalues -- 0.55647 0.56042 0.57460 0.57895 0.58289 Alpha virt. eigenvalues -- 0.59416 0.59707 0.60218 0.60862 0.61359 Alpha virt. eigenvalues -- 0.62417 0.62830 0.63839 0.64401 0.64775 Alpha virt. eigenvalues -- 0.65437 0.66790 0.67460 0.68031 0.68773 Alpha virt. eigenvalues -- 0.69521 0.70692 0.71247 0.72677 0.73903 Alpha virt. eigenvalues -- 0.74080 0.74658 0.75766 0.76459 0.76577 Alpha virt. eigenvalues -- 0.78145 0.78567 0.79274 0.80273 0.80680 Alpha virt. eigenvalues -- 0.81115 0.81889 0.82400 0.82867 0.83322 Alpha virt. eigenvalues -- 0.84087 0.84587 0.85399 0.85702 0.86143 Alpha virt. eigenvalues -- 0.87812 0.87942 0.88779 0.89341 0.89754 Alpha virt. eigenvalues -- 0.90485 0.91286 0.91994 0.92470 0.92576 Alpha virt. eigenvalues -- 0.92825 0.93421 0.94543 0.95586 0.96312 Alpha virt. eigenvalues -- 0.96468 0.96786 0.97628 0.98402 0.98690 Alpha virt. eigenvalues -- 1.00384 1.00594 1.01182 1.02155 1.02567 Alpha virt. eigenvalues -- 1.03258 1.04145 1.04653 1.04975 1.05809 Alpha virt. eigenvalues -- 1.06311 1.06795 1.07469 1.07807 1.08739 Alpha virt. eigenvalues -- 1.09468 1.09892 1.10633 1.11298 1.11573 Alpha virt. eigenvalues -- 1.13078 1.13473 1.14026 1.15617 1.15765 Alpha virt. eigenvalues -- 1.16594 1.17398 1.17856 1.18678 1.19841 Alpha virt. eigenvalues -- 1.20283 1.20549 1.21503 1.21652 1.22480 Alpha virt. eigenvalues -- 1.23204 1.24321 1.24514 1.25743 1.26293 Alpha virt. eigenvalues -- 1.27370 1.28169 1.28869 1.29647 1.30420 Alpha virt. eigenvalues -- 1.31766 1.32191 1.33214 1.33513 1.34481 Alpha virt. eigenvalues -- 1.34765 1.36052 1.37963 1.38779 1.39498 Alpha virt. eigenvalues -- 1.41039 1.41453 1.42104 1.43054 1.44066 Alpha virt. eigenvalues -- 1.44645 1.45588 1.46061 1.46913 1.47878 Alpha virt. eigenvalues -- 1.48583 1.49418 1.50106 1.51397 1.52513 Alpha virt. eigenvalues -- 1.53193 1.53360 1.53937 1.54525 1.55220 Alpha virt. eigenvalues -- 1.55510 1.55943 1.56891 1.57513 1.57783 Alpha virt. eigenvalues -- 1.58079 1.58471 1.59814 1.60153 1.61526 Alpha virt. eigenvalues -- 1.61969 1.62408 1.62712 1.63693 1.65091 Alpha virt. eigenvalues -- 1.65681 1.67133 1.67246 1.67815 1.68404 Alpha virt. eigenvalues -- 1.69951 1.70614 1.71825 1.72002 1.73074 Alpha virt. eigenvalues -- 1.73209 1.74447 1.74860 1.75255 1.77621 Alpha virt. eigenvalues -- 1.78442 1.78672 1.79463 1.79676 1.80955 Alpha virt. eigenvalues -- 1.82440 1.82740 1.83863 1.84433 1.86074 Alpha virt. eigenvalues -- 1.86766 1.87299 1.88341 1.88932 1.90186 Alpha virt. eigenvalues -- 1.91395 1.91880 1.92914 1.94177 1.94752 Alpha virt. eigenvalues -- 1.96405 1.98404 1.98840 2.00344 2.02073 Alpha virt. eigenvalues -- 2.02389 2.03811 2.04437 2.05804 2.07064 Alpha virt. eigenvalues -- 2.08291 2.08701 2.09522 2.09857 2.11096 Alpha virt. eigenvalues -- 2.11418 2.12908 2.13126 2.13460 2.15461 Alpha virt. eigenvalues -- 2.16707 2.18259 2.19277 2.21199 2.22150 Alpha virt. eigenvalues -- 2.23099 2.23413 2.24926 2.25867 2.28188 Alpha virt. eigenvalues -- 2.28214 2.29333 2.32250 2.33303 2.34337 Alpha virt. eigenvalues -- 2.35405 2.36633 2.37380 2.39212 2.40167 Alpha virt. eigenvalues -- 2.42874 2.44682 2.44817 2.47116 2.48307 Alpha virt. eigenvalues -- 2.50516 2.50822 2.51632 2.52872 2.54069 Alpha virt. eigenvalues -- 2.56129 2.56846 2.57717 2.59943 2.63380 Alpha virt. eigenvalues -- 2.64367 2.65907 2.68250 2.69807 2.70778 Alpha virt. eigenvalues -- 2.71162 2.73136 2.74246 2.76310 2.76779 Alpha virt. eigenvalues -- 2.79160 2.79330 2.81314 2.82612 2.85402 Alpha virt. eigenvalues -- 2.86954 2.89114 2.90130 2.92780 2.95918 Alpha virt. eigenvalues -- 2.97837 2.99202 3.00709 3.01175 3.01985 Alpha virt. eigenvalues -- 3.05992 3.06737 3.10251 3.11883 3.15482 Alpha virt. eigenvalues -- 3.17104 3.18530 3.20007 3.20856 3.22878 Alpha virt. eigenvalues -- 3.24776 3.25942 3.26779 3.28342 3.30778 Alpha virt. eigenvalues -- 3.32157 3.33012 3.34638 3.36329 3.37679 Alpha virt. eigenvalues -- 3.38433 3.39040 3.40862 3.42597 3.43705 Alpha virt. eigenvalues -- 3.44842 3.46460 3.48016 3.48527 3.49427 Alpha virt. eigenvalues -- 3.50317 3.51182 3.51700 3.53617 3.55566 Alpha virt. eigenvalues -- 3.57858 3.58783 3.59613 3.60374 3.61559 Alpha virt. eigenvalues -- 3.63175 3.64078 3.64986 3.65961 3.68848 Alpha virt. eigenvalues -- 3.69389 3.70761 3.71528 3.71822 3.73330 Alpha virt. eigenvalues -- 3.75993 3.77079 3.78038 3.78949 3.80456 Alpha virt. eigenvalues -- 3.82740 3.84352 3.85079 3.86816 3.88640 Alpha virt. eigenvalues -- 3.88991 3.91663 3.92582 3.92793 3.94460 Alpha virt. eigenvalues -- 3.96111 3.97047 3.97451 4.01036 4.01518 Alpha virt. eigenvalues -- 4.02664 4.03994 4.05727 4.05969 4.07355 Alpha virt. eigenvalues -- 4.08915 4.09663 4.10813 4.12651 4.13982 Alpha virt. eigenvalues -- 4.14815 4.16551 4.18945 4.19586 4.21140 Alpha virt. eigenvalues -- 4.22198 4.23454 4.24442 4.26419 4.27325 Alpha virt. eigenvalues -- 4.28984 4.30076 4.32089 4.33629 4.35325 Alpha virt. eigenvalues -- 4.37329 4.38443 4.40326 4.42130 4.44680 Alpha virt. eigenvalues -- 4.46292 4.47557 4.48304 4.48716 4.50340 Alpha virt. eigenvalues -- 4.53141 4.54257 4.54930 4.56272 4.58253 Alpha virt. eigenvalues -- 4.59076 4.59620 4.61241 4.62800 4.64651 Alpha virt. eigenvalues -- 4.66002 4.66761 4.67537 4.71459 4.73407 Alpha virt. eigenvalues -- 4.74287 4.76380 4.76728 4.77495 4.79356 Alpha virt. eigenvalues -- 4.81015 4.83933 4.85416 4.86260 4.90058 Alpha virt. eigenvalues -- 4.90917 4.92541 4.94435 4.96894 4.99361 Alpha virt. eigenvalues -- 5.00755 5.01035 5.02225 5.04137 5.04573 Alpha virt. eigenvalues -- 5.06128 5.06395 5.08621 5.10787 5.11844 Alpha virt. eigenvalues -- 5.13336 5.15803 5.17097 5.18758 5.19206 Alpha virt. eigenvalues -- 5.21625 5.22241 5.22844 5.25261 5.26651 Alpha virt. eigenvalues -- 5.28212 5.30239 5.31690 5.34894 5.35393 Alpha virt. eigenvalues -- 5.39948 5.40741 5.43299 5.44545 5.47376 Alpha virt. eigenvalues -- 5.49061 5.50465 5.53223 5.56869 5.58174 Alpha virt. eigenvalues -- 5.62507 5.64802 5.68888 5.71124 5.71575 Alpha virt. eigenvalues -- 5.76589 5.80112 5.80926 5.86060 5.87686 Alpha virt. eigenvalues -- 5.90133 5.91500 5.93340 5.94668 5.96783 Alpha virt. eigenvalues -- 6.02867 6.05283 6.06656 6.14078 6.17520 Alpha virt. eigenvalues -- 6.21311 6.26425 6.31257 6.32854 6.39101 Alpha virt. eigenvalues -- 6.39820 6.42285 6.45742 6.50955 6.52008 Alpha virt. eigenvalues -- 6.54391 6.56196 6.57037 6.58741 6.60028 Alpha virt. eigenvalues -- 6.64620 6.65874 6.67940 6.69986 6.71572 Alpha virt. eigenvalues -- 6.74026 6.76935 6.78900 6.81211 6.86984 Alpha virt. eigenvalues -- 6.93714 6.94692 6.95638 7.00093 7.00273 Alpha virt. eigenvalues -- 7.02318 7.03812 7.04777 7.06072 7.09170 Alpha virt. eigenvalues -- 7.12415 7.13141 7.15208 7.16916 7.24857 Alpha virt. eigenvalues -- 7.31182 7.33928 7.35959 7.41531 7.45282 Alpha virt. eigenvalues -- 7.51657 7.56635 7.68657 7.72459 7.80089 Alpha virt. eigenvalues -- 7.81342 7.96491 8.06250 8.23516 8.43137 Alpha virt. eigenvalues -- 8.47291 14.34496 15.14874 15.37228 15.72961 Alpha virt. eigenvalues -- 17.44989 17.73398 18.13193 19.02295 19.17876 Beta occ. eigenvalues -- -19.34129 -19.32603 -19.31818 -19.29571 -10.36329 Beta occ. eigenvalues -- -10.35125 -10.30464 -10.29832 -10.28829 -1.26169 Beta occ. eigenvalues -- -1.23226 -1.04192 -0.97758 -0.89762 -0.84731 Beta occ. eigenvalues -- -0.80900 -0.70559 -0.70134 -0.64250 -0.62056 Beta occ. eigenvalues -- -0.58014 -0.56592 -0.55920 -0.53995 -0.52012 Beta occ. eigenvalues -- -0.50628 -0.49307 -0.48714 -0.48323 -0.46250 Beta occ. eigenvalues -- -0.44607 -0.43536 -0.42931 -0.39816 -0.37283 Beta occ. eigenvalues -- -0.33282 Beta virt. eigenvalues -- -0.04189 0.03094 0.03403 0.03888 0.04450 Beta virt. eigenvalues -- 0.05265 0.05593 0.05881 0.06888 0.07106 Beta virt. eigenvalues -- 0.07761 0.08335 0.09051 0.10172 0.10662 Beta virt. eigenvalues -- 0.11016 0.11705 0.12090 0.12349 0.12871 Beta virt. eigenvalues -- 0.13353 0.13983 0.14283 0.14311 0.14708 Beta virt. eigenvalues -- 0.15052 0.15761 0.16128 0.16238 0.16958 Beta virt. eigenvalues -- 0.17309 0.18420 0.19448 0.20042 0.20381 Beta virt. eigenvalues -- 0.20814 0.21569 0.22420 0.22649 0.22894 Beta virt. eigenvalues -- 0.23541 0.23694 0.24098 0.24423 0.24892 Beta virt. eigenvalues -- 0.25502 0.25860 0.26629 0.27335 0.27703 Beta virt. eigenvalues -- 0.27985 0.28870 0.28972 0.29821 0.30318 Beta virt. eigenvalues -- 0.30796 0.31851 0.32164 0.32586 0.32768 Beta virt. eigenvalues -- 0.33157 0.33849 0.34363 0.34971 0.35277 Beta virt. eigenvalues -- 0.36173 0.36201 0.36943 0.37328 0.37649 Beta virt. eigenvalues -- 0.38452 0.39060 0.39364 0.39960 0.40084 Beta virt. eigenvalues -- 0.40636 0.40902 0.41677 0.42002 0.42230 Beta virt. eigenvalues -- 0.42744 0.42960 0.43473 0.43815 0.44234 Beta virt. eigenvalues -- 0.45178 0.45793 0.46037 0.46438 0.46771 Beta virt. eigenvalues -- 0.47206 0.47570 0.49154 0.49225 0.49756 Beta virt. eigenvalues -- 0.50016 0.50225 0.51447 0.51771 0.52242 Beta virt. eigenvalues -- 0.52374 0.53419 0.53621 0.54573 0.55032 Beta virt. eigenvalues -- 0.55488 0.55765 0.56205 0.57547 0.58019 Beta virt. eigenvalues -- 0.58463 0.59529 0.59823 0.60317 0.61199 Beta virt. eigenvalues -- 0.61451 0.62461 0.62995 0.64015 0.64568 Beta virt. eigenvalues -- 0.64882 0.65554 0.66940 0.67594 0.68142 Beta virt. eigenvalues -- 0.68880 0.69573 0.70759 0.71351 0.72846 Beta virt. eigenvalues -- 0.73962 0.74234 0.74792 0.75892 0.76565 Beta virt. eigenvalues -- 0.76733 0.78290 0.78668 0.79366 0.80411 Beta virt. eigenvalues -- 0.80783 0.81211 0.81954 0.82490 0.82927 Beta virt. eigenvalues -- 0.83417 0.84218 0.84675 0.85453 0.85743 Beta virt. eigenvalues -- 0.86260 0.87891 0.88015 0.88858 0.89392 Beta virt. eigenvalues -- 0.89797 0.90619 0.91370 0.92251 0.92541 Beta virt. eigenvalues -- 0.92672 0.92891 0.93532 0.94619 0.95671 Beta virt. eigenvalues -- 0.96391 0.96574 0.97001 0.97787 0.98498 Beta virt. eigenvalues -- 0.98775 1.00491 1.00672 1.01254 1.02423 Beta virt. eigenvalues -- 1.02662 1.03351 1.04198 1.04755 1.05058 Beta virt. eigenvalues -- 1.05888 1.06474 1.06911 1.07554 1.07900 Beta virt. eigenvalues -- 1.08811 1.09550 1.09995 1.10729 1.11373 Beta virt. eigenvalues -- 1.11623 1.13156 1.13579 1.14125 1.15697 Beta virt. eigenvalues -- 1.15906 1.16665 1.17475 1.17932 1.18741 Beta virt. eigenvalues -- 1.19896 1.20337 1.20658 1.21565 1.21802 Beta virt. eigenvalues -- 1.22567 1.23257 1.24434 1.24615 1.25824 Beta virt. eigenvalues -- 1.26360 1.27581 1.28202 1.28924 1.29757 Beta virt. eigenvalues -- 1.30520 1.31852 1.32291 1.33282 1.33552 Beta virt. eigenvalues -- 1.34574 1.34892 1.36160 1.38037 1.38914 Beta virt. eigenvalues -- 1.39592 1.41161 1.41615 1.42219 1.43116 Beta virt. eigenvalues -- 1.44245 1.44818 1.45685 1.46131 1.47006 Beta virt. eigenvalues -- 1.47961 1.48703 1.49496 1.50198 1.51458 Beta virt. eigenvalues -- 1.52593 1.53279 1.53557 1.54000 1.54639 Beta virt. eigenvalues -- 1.55274 1.55591 1.56039 1.56955 1.57600 Beta virt. eigenvalues -- 1.57883 1.58147 1.58578 1.59905 1.60299 Beta virt. eigenvalues -- 1.61597 1.62085 1.62520 1.62844 1.63807 Beta virt. eigenvalues -- 1.65191 1.65754 1.67231 1.67561 1.67966 Beta virt. eigenvalues -- 1.68767 1.70044 1.70739 1.71952 1.72173 Beta virt. eigenvalues -- 1.73193 1.73443 1.74563 1.75058 1.75390 Beta virt. eigenvalues -- 1.77763 1.78585 1.78916 1.79542 1.79821 Beta virt. eigenvalues -- 1.81063 1.82657 1.82842 1.83962 1.84569 Beta virt. eigenvalues -- 1.86235 1.86926 1.87389 1.88452 1.89038 Beta virt. eigenvalues -- 1.90334 1.91512 1.91943 1.93107 1.94242 Beta virt. eigenvalues -- 1.95024 1.96537 1.98572 1.99156 2.00559 Beta virt. eigenvalues -- 2.02221 2.02515 2.03952 2.04688 2.05968 Beta virt. eigenvalues -- 2.07208 2.08504 2.08879 2.09591 2.10009 Beta virt. eigenvalues -- 2.11238 2.11525 2.13116 2.13230 2.13594 Beta virt. eigenvalues -- 2.15743 2.16847 2.18486 2.19401 2.21404 Beta virt. eigenvalues -- 2.22508 2.23295 2.23532 2.25048 2.26058 Beta virt. eigenvalues -- 2.28371 2.28452 2.29555 2.32432 2.33659 Beta virt. eigenvalues -- 2.34568 2.35567 2.36736 2.37530 2.39433 Beta virt. eigenvalues -- 2.40463 2.43107 2.44908 2.45027 2.47301 Beta virt. eigenvalues -- 2.48583 2.50885 2.51039 2.51901 2.53143 Beta virt. eigenvalues -- 2.54401 2.56377 2.57325 2.57994 2.60260 Beta virt. eigenvalues -- 2.63649 2.64635 2.66188 2.68499 2.70021 Beta virt. eigenvalues -- 2.70991 2.71596 2.73386 2.74501 2.76553 Beta virt. eigenvalues -- 2.77118 2.79461 2.79590 2.81592 2.82892 Beta virt. eigenvalues -- 2.85590 2.87198 2.89354 2.90513 2.93019 Beta virt. eigenvalues -- 2.96167 2.98075 2.99472 3.01128 3.01471 Beta virt. eigenvalues -- 3.02326 3.06338 3.07152 3.10637 3.12243 Beta virt. eigenvalues -- 3.15680 3.17336 3.18797 3.20248 3.21068 Beta virt. eigenvalues -- 3.23042 3.24953 3.26258 3.26936 3.28664 Beta virt. eigenvalues -- 3.31061 3.32371 3.33382 3.35072 3.36770 Beta virt. eigenvalues -- 3.38004 3.38712 3.39405 3.41203 3.42768 Beta virt. eigenvalues -- 3.44001 3.44933 3.46695 3.48281 3.48730 Beta virt. eigenvalues -- 3.49666 3.50554 3.51485 3.51938 3.53796 Beta virt. eigenvalues -- 3.55819 3.58210 3.59056 3.59903 3.60597 Beta virt. eigenvalues -- 3.61800 3.63441 3.64494 3.65245 3.66212 Beta virt. eigenvalues -- 3.69146 3.69613 3.71141 3.71774 3.72063 Beta virt. eigenvalues -- 3.73553 3.76247 3.77220 3.78216 3.79167 Beta virt. eigenvalues -- 3.80636 3.83012 3.84638 3.85236 3.86990 Beta virt. eigenvalues -- 3.88858 3.89562 3.91920 3.92797 3.93026 Beta virt. eigenvalues -- 3.94570 3.96494 3.97423 3.97924 4.01288 Beta virt. eigenvalues -- 4.02090 4.02866 4.04140 4.05879 4.06383 Beta virt. eigenvalues -- 4.07660 4.09427 4.09954 4.11085 4.12928 Beta virt. eigenvalues -- 4.14438 4.14989 4.16815 4.19333 4.19903 Beta virt. eigenvalues -- 4.21443 4.22411 4.23809 4.24707 4.26583 Beta virt. eigenvalues -- 4.27494 4.29371 4.30419 4.32343 4.33936 Beta virt. eigenvalues -- 4.35558 4.37676 4.38819 4.40510 4.42289 Beta virt. eigenvalues -- 4.44916 4.46519 4.47685 4.48562 4.48965 Beta virt. eigenvalues -- 4.50600 4.53364 4.54429 4.55118 4.56585 Beta virt. eigenvalues -- 4.58432 4.59221 4.59854 4.61374 4.63008 Beta virt. eigenvalues -- 4.64791 4.66211 4.67061 4.67800 4.71553 Beta virt. eigenvalues -- 4.73673 4.74535 4.76682 4.77059 4.77728 Beta virt. eigenvalues -- 4.79615 4.81194 4.84231 4.85573 4.86541 Beta virt. eigenvalues -- 4.90312 4.91401 4.92813 4.94547 4.97151 Beta virt. eigenvalues -- 4.99598 5.00979 5.01203 5.02463 5.04273 Beta virt. eigenvalues -- 5.04826 5.06293 5.06733 5.08797 5.11340 Beta virt. eigenvalues -- 5.11998 5.13459 5.16071 5.17271 5.18924 Beta virt. eigenvalues -- 5.19489 5.21794 5.22333 5.22956 5.25440 Beta virt. eigenvalues -- 5.26912 5.28401 5.30383 5.31826 5.35032 Beta virt. eigenvalues -- 5.35637 5.40048 5.41016 5.43554 5.44647 Beta virt. eigenvalues -- 5.47552 5.49249 5.50645 5.53465 5.57109 Beta virt. eigenvalues -- 5.58411 5.62824 5.64958 5.69145 5.71410 Beta virt. eigenvalues -- 5.72008 5.76821 5.80899 5.81693 5.86380 Beta virt. eigenvalues -- 5.87870 5.90251 5.91660 5.93470 5.94901 Beta virt. eigenvalues -- 5.96976 6.03152 6.05676 6.06772 6.14261 Beta virt. eigenvalues -- 6.17871 6.21867 6.26820 6.32109 6.33292 Beta virt. eigenvalues -- 6.39417 6.40401 6.42537 6.46598 6.51039 Beta virt. eigenvalues -- 6.52182 6.54823 6.56440 6.57197 6.58892 Beta virt. eigenvalues -- 6.60774 6.65407 6.66648 6.68832 6.70717 Beta virt. eigenvalues -- 6.72041 6.74540 6.77401 6.79313 6.81755 Beta virt. eigenvalues -- 6.88622 6.94020 6.95219 6.96053 7.00533 Beta virt. eigenvalues -- 7.00648 7.02954 7.04340 7.05722 7.07180 Beta virt. eigenvalues -- 7.09984 7.13324 7.13908 7.15838 7.18060 Beta virt. eigenvalues -- 7.26395 7.31669 7.35403 7.37245 7.42859 Beta virt. eigenvalues -- 7.45942 7.53419 7.58608 7.68880 7.72726 Beta virt. eigenvalues -- 7.80969 7.81861 7.98235 8.08353 8.23631 Beta virt. eigenvalues -- 8.43327 8.47779 14.35889 15.15172 15.37509 Beta virt. eigenvalues -- 15.73104 17.45404 17.73455 18.13246 19.02532 Beta virt. eigenvalues -- 19.18223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.660684 0.428065 0.403898 0.437934 -0.528061 -0.119834 2 H 0.428065 0.413236 -0.026870 -0.003888 -0.005360 -0.002381 3 H 0.403898 -0.026870 0.376692 0.007117 -0.040193 -0.004693 4 H 0.437934 -0.003888 0.007117 0.411942 -0.084101 -0.047513 5 C -0.528061 -0.005360 -0.040193 -0.084101 6.674891 0.221129 6 H -0.119834 -0.002381 -0.004693 -0.047513 0.221129 0.611070 7 C -0.103389 -0.056395 0.014912 0.028142 -0.450763 -0.068392 8 H -0.036138 -0.005756 -0.000055 -0.002511 0.024937 0.000455 9 C -0.046672 0.007162 -0.010749 -0.006601 0.067280 -0.044969 10 H -0.009655 -0.000726 -0.001664 0.000621 -0.019258 -0.006926 11 C 0.004068 0.001277 0.002516 -0.001561 0.001495 0.009111 12 H 0.001089 0.000079 -0.000045 0.000001 0.016957 0.003022 13 H 0.000087 0.000049 0.000380 -0.000080 -0.003992 -0.002833 14 H -0.002158 0.000142 -0.000125 -0.000441 0.001814 -0.000336 15 O -0.003840 -0.008812 -0.004023 0.015837 -0.497258 0.047941 16 O 0.019556 -0.004629 0.004769 -0.006521 -0.105552 0.014824 17 H 0.003010 0.000225 0.000692 -0.000691 0.041080 -0.008703 18 H -0.003026 -0.009518 -0.002019 0.005169 -0.171107 0.002494 19 O -0.002738 0.000341 0.002980 0.001840 0.062243 0.040095 20 O -0.013978 -0.001394 0.000506 -0.003414 -0.237476 -0.002980 7 8 9 10 11 12 1 C -0.103389 -0.036138 -0.046672 -0.009655 0.004068 0.001089 2 H -0.056395 -0.005756 0.007162 -0.000726 0.001277 0.000079 3 H 0.014912 -0.000055 -0.010749 -0.001664 0.002516 -0.000045 4 H 0.028142 -0.002511 -0.006601 0.000621 -0.001561 0.000001 5 C -0.450763 0.024937 0.067280 -0.019258 0.001495 0.016957 6 H -0.068392 0.000455 -0.044969 -0.006926 0.009111 0.003022 7 C 6.473691 0.218184 -0.200541 0.011828 0.040892 -0.001567 8 H 0.218184 0.530397 0.079731 -0.013516 0.018223 -0.011971 9 C -0.200541 0.079731 5.797359 0.440535 -0.464806 -0.024841 10 H 0.011828 -0.013516 0.440535 0.551787 -0.178121 -0.004698 11 C 0.040892 0.018223 -0.464806 -0.178121 6.443802 0.418870 12 H -0.001567 -0.011971 -0.024841 -0.004698 0.418870 0.368319 13 H -0.003293 0.002408 -0.048151 -0.018959 0.441862 -0.011286 14 H -0.020431 0.009189 -0.027631 -0.011540 0.419701 -0.006811 15 O 0.231507 -0.016847 -0.001193 0.004542 -0.007550 -0.001765 16 O -0.015834 -0.007112 -0.017725 -0.030398 0.000110 0.000561 17 H -0.015892 0.008904 0.003867 -0.010499 -0.001237 -0.000451 18 H 0.474758 -0.079862 -0.039976 0.015342 -0.064186 0.000392 19 O 0.072407 -0.009230 -0.204451 -0.089714 0.088959 -0.003996 20 O 0.089175 -0.005693 -0.046041 0.007551 -0.010307 0.002201 13 14 15 16 17 18 1 C 0.000087 -0.002158 -0.003840 0.019556 0.003010 -0.003026 2 H 0.000049 0.000142 -0.008812 -0.004629 0.000225 -0.009518 3 H 0.000380 -0.000125 -0.004023 0.004769 0.000692 -0.002019 4 H -0.000080 -0.000441 0.015837 -0.006521 -0.000691 0.005169 5 C -0.003992 0.001814 -0.497258 -0.105552 0.041080 -0.171107 6 H -0.002833 -0.000336 0.047941 0.014824 -0.008703 0.002494 7 C -0.003293 -0.020431 0.231507 -0.015834 -0.015892 0.474758 8 H 0.002408 0.009189 -0.016847 -0.007112 0.008904 -0.079862 9 C -0.048151 -0.027631 -0.001193 -0.017725 0.003867 -0.039976 10 H -0.018959 -0.011540 0.004542 -0.030398 -0.010499 0.015342 11 C 0.441862 0.419701 -0.007550 0.000110 -0.001237 -0.064186 12 H -0.011286 -0.006811 -0.001765 0.000561 -0.000451 0.000392 13 H 0.393712 -0.000449 -0.000317 0.000131 0.000397 -0.003051 14 H -0.000449 0.403071 -0.000608 -0.000181 -0.000113 -0.030739 15 O -0.000317 -0.000608 8.927838 -0.212418 0.028959 0.027544 16 O 0.000131 -0.000181 -0.212418 8.527102 0.175782 0.010730 17 H 0.000397 -0.000113 0.028959 0.175782 0.550974 -0.001827 18 H -0.003051 -0.030739 0.027544 0.010730 -0.001827 0.559399 19 O 0.016721 0.012784 0.003289 0.000102 -0.003176 0.004800 20 O -0.002145 -0.003763 0.008521 0.003987 0.018412 0.002278 19 20 1 C -0.002738 -0.013978 2 H 0.000341 -0.001394 3 H 0.002980 0.000506 4 H 0.001840 -0.003414 5 C 0.062243 -0.237476 6 H 0.040095 -0.002980 7 C 0.072407 0.089175 8 H -0.009230 -0.005693 9 C -0.204451 -0.046041 10 H -0.089714 0.007551 11 C 0.088959 -0.010307 12 H -0.003996 0.002201 13 H 0.016721 -0.002145 14 H 0.012784 -0.003763 15 O 0.003289 0.008521 16 O 0.000102 0.003987 17 H -0.003176 0.018412 18 H 0.004800 0.002278 19 O 8.724937 -0.237161 20 O -0.237161 8.985808 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.008405 0.007229 -0.002139 -0.002712 -0.014703 0.013550 2 H 0.007229 0.006964 0.000918 0.000574 -0.005303 -0.001426 3 H -0.002139 0.000918 0.002097 0.000504 -0.001807 0.001192 4 H -0.002712 0.000574 0.000504 0.000479 0.002655 0.003546 5 C -0.014703 -0.005303 -0.001807 0.002655 0.790717 -0.042417 6 H 0.013550 -0.001426 0.001192 0.003546 -0.042417 -0.089769 7 C 0.003392 0.001840 0.000790 -0.002054 -0.089744 0.026778 8 H 0.002839 0.000152 -0.000063 0.000022 0.000707 -0.003910 9 C 0.000407 0.000229 0.000112 0.000559 0.060326 -0.015123 10 H -0.000393 0.000026 -0.000165 -0.000033 -0.004428 -0.000332 11 C 0.000557 -0.000139 -0.000105 0.000141 -0.012390 0.001863 12 H -0.000083 -0.000011 0.000047 0.000000 -0.000167 -0.000202 13 H 0.000027 -0.000005 -0.000026 0.000010 -0.000381 0.000159 14 H 0.000237 -0.000021 -0.000043 0.000027 -0.001453 -0.000043 15 O 0.003260 0.001885 0.000600 -0.000861 -0.058158 0.004451 16 O 0.000370 0.000018 -0.000210 0.000091 -0.020814 0.007486 17 H -0.000250 -0.000009 0.000070 -0.000021 0.013072 -0.003029 18 H -0.002100 0.000803 -0.000049 -0.000531 0.002065 0.001256 19 O -0.002324 0.000109 -0.000578 -0.000207 0.043949 -0.007065 20 O 0.003683 0.000025 0.001103 -0.000260 -0.163866 -0.016713 7 8 9 10 11 12 1 C 0.003392 0.002839 0.000407 -0.000393 0.000557 -0.000083 2 H 0.001840 0.000152 0.000229 0.000026 -0.000139 -0.000011 3 H 0.000790 -0.000063 0.000112 -0.000165 -0.000105 0.000047 4 H -0.002054 0.000022 0.000559 -0.000033 0.000141 0.000000 5 C -0.089744 0.000707 0.060326 -0.004428 -0.012390 -0.000167 6 H 0.026778 -0.003910 -0.015123 -0.000332 0.001863 -0.000202 7 C 0.047047 -0.001454 -0.044573 0.008712 0.011144 -0.000828 8 H -0.001454 0.011853 0.006541 -0.000800 -0.003434 0.000515 9 C -0.044573 0.006541 0.093293 -0.006696 -0.021694 0.003773 10 H 0.008712 -0.000800 -0.006696 -0.000153 -0.001534 0.000286 11 C 0.011144 -0.003434 -0.021694 -0.001534 0.013873 -0.002263 12 H -0.000828 0.000515 0.003773 0.000286 -0.002263 -0.000409 13 H 0.001084 -0.000263 -0.004374 -0.000618 0.003242 0.000364 14 H 0.001502 -0.000471 -0.002300 0.000202 0.000118 -0.000076 15 O 0.004122 0.001279 -0.000113 0.000575 -0.000473 -0.000031 16 O 0.006860 -0.003044 -0.007108 0.000483 0.001695 0.000047 17 H -0.004139 -0.000022 0.003340 -0.000436 -0.000425 0.000019 18 H -0.003037 0.003599 0.000452 0.000658 -0.001598 -0.000743 19 O -0.011550 0.001399 -0.009781 -0.003242 0.003529 -0.000300 20 O 0.039326 -0.001409 -0.020862 0.006551 0.005052 -0.000178 13 14 15 16 17 18 1 C 0.000027 0.000237 0.003260 0.000370 -0.000250 -0.002100 2 H -0.000005 -0.000021 0.001885 0.000018 -0.000009 0.000803 3 H -0.000026 -0.000043 0.000600 -0.000210 0.000070 -0.000049 4 H 0.000010 0.000027 -0.000861 0.000091 -0.000021 -0.000531 5 C -0.000381 -0.001453 -0.058158 -0.020814 0.013072 0.002065 6 H 0.000159 -0.000043 0.004451 0.007486 -0.003029 0.001256 7 C 0.001084 0.001502 0.004122 0.006860 -0.004139 -0.003037 8 H -0.000263 -0.000471 0.001279 -0.003044 -0.000022 0.003599 9 C -0.004374 -0.002300 -0.000113 -0.007108 0.003340 0.000452 10 H -0.000618 0.000202 0.000575 0.000483 -0.000436 0.000658 11 C 0.003242 0.000118 -0.000473 0.001695 -0.000425 -0.001598 12 H 0.000364 -0.000076 -0.000031 0.000047 0.000019 -0.000743 13 H -0.000441 -0.000588 0.000011 0.000065 -0.000045 0.000214 14 H -0.000588 0.000478 0.000035 0.000078 -0.000035 0.000396 15 O 0.000011 0.000035 0.125900 -0.009247 -0.001078 0.000109 16 O 0.000065 0.000078 -0.009247 0.012753 -0.003051 -0.000236 17 H -0.000045 -0.000035 -0.001078 -0.003051 0.004312 -0.000017 18 H 0.000214 0.000396 0.000109 -0.000236 -0.000017 -0.002465 19 O 0.000665 -0.000076 -0.002030 -0.001553 0.000851 -0.000035 20 O 0.000266 0.000685 0.010473 0.005211 -0.003975 0.000260 19 20 1 C -0.002324 0.003683 2 H 0.000109 0.000025 3 H -0.000578 0.001103 4 H -0.000207 -0.000260 5 C 0.043949 -0.163866 6 H -0.007065 -0.016713 7 C -0.011550 0.039326 8 H 0.001399 -0.001409 9 C -0.009781 -0.020862 10 H -0.003242 0.006551 11 C 0.003529 0.005052 12 H -0.000300 -0.000178 13 H 0.000665 0.000266 14 H -0.000076 0.000685 15 O -0.002030 0.010473 16 O -0.001553 0.005211 17 H 0.000851 -0.003975 18 H -0.000035 0.000260 19 O 0.109393 -0.049134 20 O -0.049134 0.599157 Mulliken charges and spin densities: 1 2 1 C -1.088901 0.002443 2 H 0.275154 0.013859 3 H 0.275972 0.002248 4 H 0.248719 0.001930 5 C 1.031294 0.497861 6 H 0.359422 -0.119749 7 C -0.718998 -0.004783 8 H 0.296262 0.014036 9 C 0.788413 0.036408 10 H 0.363466 -0.001337 11 C -1.163119 -0.002842 12 H 0.255939 -0.000241 13 H 0.238808 -0.000635 14 H 0.258626 -0.001349 15 O -0.541345 0.080708 16 O -0.357282 -0.010107 17 H 0.210288 0.005133 18 H 0.302405 -0.001000 19 O -0.481034 0.072021 20 O -0.554090 0.415396 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.289055 0.020479 5 C 1.031294 0.497861 7 C -0.120331 0.008253 9 C 1.151879 0.035072 11 C -0.409746 -0.005066 15 O -0.541345 0.080708 16 O -0.146994 -0.004974 19 O -0.481034 0.072021 20 O -0.194668 0.295647 Electronic spatial extent (au): = 1287.4343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2259 Y= -0.7717 Z= -1.9312 Tot= 2.0919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5254 YY= -52.4376 ZZ= -58.2493 XY= 4.2354 XZ= -5.5086 YZ= 3.6210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1213 YY= 2.9665 ZZ= -2.8452 XY= 4.2354 XZ= -5.5086 YZ= 3.6210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8506 YYY= 7.8498 ZZZ= -4.1427 XYY= -1.9442 XXY= -2.2542 XXZ= 2.3477 XZZ= -6.9928 YZZ= 5.1548 YYZ= 8.4614 XYZ= -3.0849 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.8520 YYYY= -363.5724 ZZZZ= -331.6545 XXXY= 8.5477 XXXZ= -2.0964 YYYX= -11.3331 YYYZ= 13.7595 ZZZX= 2.9514 ZZZY= -2.3722 XXYY= -217.9214 XXZZ= -207.8627 YYZZ= -113.5000 XXYZ= 6.5578 YYXZ= -5.9904 ZZXY= -3.1333 N-N= 5.156035918524D+02 E-N=-2.198095009782D+03 KE= 4.949960699997D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00075 0.84212 0.30049 0.28090 2 H(1) 0.01216 54.33311 19.38740 18.12357 3 H(1) 0.00201 8.97316 3.20185 2.99312 4 H(1) 0.00156 6.99440 2.49578 2.33308 5 C(13) 0.08569 96.32968 34.37282 32.13212 6 H(1) -0.01476 -65.97128 -23.54019 -22.00565 7 C(13) 0.02304 25.89949 9.24158 8.63914 8 H(1) 0.00988 44.15849 15.75685 14.72969 9 C(13) -0.00148 -1.66418 -0.59382 -0.55511 10 H(1) 0.00099 4.44003 1.58431 1.48103 11 C(13) -0.00199 -2.24147 -0.79981 -0.74767 12 H(1) -0.00017 -0.76759 -0.27389 -0.25604 13 H(1) -0.00008 -0.36700 -0.13095 -0.12242 14 H(1) -0.00002 -0.07903 -0.02820 -0.02636 15 O(17) 0.01395 -8.45386 -3.01655 -2.81990 16 O(17) 0.02456 -14.88911 -5.31280 -4.96647 17 H(1) 0.00193 8.63398 3.08082 2.87999 18 H(1) 0.00074 3.31044 1.18125 1.10424 19 O(17) 0.01918 -11.62734 -4.14892 -3.87846 20 O(17) 0.05152 -31.23408 -11.14510 -10.41857 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001945 0.007131 -0.009076 2 Atom -0.001786 0.001211 0.000576 3 Atom -0.006567 0.012511 -0.005944 4 Atom 0.005949 -0.000658 -0.005290 5 Atom -0.229085 -0.287427 0.516512 6 Atom 0.012091 -0.094052 0.081962 7 Atom -0.012784 -0.023012 0.035796 8 Atom -0.002791 -0.002755 0.005545 9 Atom 0.010471 -0.023106 0.012634 10 Atom -0.001139 0.001455 -0.000316 11 Atom 0.001481 -0.002715 0.001234 12 Atom 0.001348 -0.001972 0.000624 13 Atom 0.002948 -0.002223 -0.000724 14 Atom 0.002110 -0.002169 0.000060 15 Atom -0.238211 -0.211654 0.449865 16 Atom -0.005817 0.001423 0.004393 17 Atom -0.003794 0.009435 -0.005640 18 Atom -0.001008 -0.001864 0.002872 19 Atom 0.120960 -0.052534 -0.068427 20 Atom 0.302098 -0.545681 0.243584 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.017796 0.009677 0.009812 2 Atom 0.005004 0.003474 0.003704 3 Atom 0.002614 0.000884 0.000250 4 Atom 0.008715 -0.001716 -0.001873 5 Atom 0.034547 0.242115 0.105422 6 Atom 0.042736 0.142102 0.049615 7 Atom 0.000970 -0.014409 0.011412 8 Atom -0.000747 -0.004181 -0.003801 9 Atom 0.009943 0.018441 0.005365 10 Atom 0.005031 -0.002468 -0.005472 11 Atom 0.000296 -0.002579 0.000072 12 Atom 0.000626 -0.002352 -0.000395 13 Atom 0.000833 -0.002377 -0.000507 14 Atom -0.001447 -0.002525 0.001157 15 Atom -0.000112 0.082828 -0.137850 16 Atom -0.008393 0.006475 0.020640 17 Atom -0.002527 0.002654 0.000605 18 Atom -0.004986 -0.005303 0.004993 19 Atom 0.270527 0.240445 0.131701 20 Atom 0.709904 1.234735 0.705126 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0148 -1.981 -0.707 -0.661 -0.5990 0.1330 0.7896 1 C(13) Bbb -0.0129 -1.732 -0.618 -0.578 -0.5087 0.6983 -0.5035 Bcc 0.0277 3.713 1.325 1.239 0.6184 0.7033 0.3506 Baa -0.0056 -2.988 -1.066 -0.997 0.8340 -0.5308 -0.1508 2 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 -0.1930 -0.5366 0.8215 Bcc 0.0083 4.407 1.573 1.470 0.5170 0.6560 0.5500 Baa -0.0074 -3.952 -1.410 -1.318 0.8588 -0.1064 -0.5011 3 H(1) Bbb -0.0055 -2.915 -1.040 -0.972 0.4944 -0.0839 0.8652 Bcc 0.0129 6.867 2.450 2.290 0.1342 0.9908 0.0195 Baa -0.0069 -3.693 -1.318 -1.232 -0.4777 0.7836 0.3973 4 H(1) Bbb -0.0054 -2.878 -1.027 -0.960 0.3341 -0.2562 0.9071 Bcc 0.0123 6.570 2.344 2.192 0.8125 0.5660 -0.1394 Baa -0.3042 -40.820 -14.566 -13.616 -0.6793 0.7260 0.1072 5 C(13) Bbb -0.2979 -39.971 -14.263 -13.333 0.6774 0.6765 -0.2890 Bcc 0.6021 80.791 28.828 26.949 0.2823 0.1237 0.9513 Baa -0.1091 -58.226 -20.776 -19.422 -0.3516 0.9360 0.0185 6 H(1) Bbb -0.0984 -52.512 -18.738 -17.516 0.7147 0.2811 -0.6404 Bcc 0.2075 110.738 39.514 36.938 0.6046 0.2120 0.7678 Baa -0.0264 -3.540 -1.263 -1.181 -0.3225 0.9150 -0.2427 7 C(13) Bbb -0.0152 -2.035 -0.726 -0.679 0.9129 0.3683 0.1756 Bcc 0.0415 5.575 1.989 1.860 -0.2501 0.1649 0.9541 Baa -0.0062 -3.324 -1.186 -1.109 0.6594 0.6148 0.4326 8 H(1) Bbb -0.0020 -1.081 -0.386 -0.361 -0.6795 0.7337 -0.0069 Bcc 0.0083 4.406 1.572 1.470 -0.3216 -0.2894 0.9016 Baa -0.0258 -3.466 -1.237 -1.156 -0.2592 0.9658 -0.0104 9 C(13) Bbb -0.0063 -0.844 -0.301 -0.281 -0.6799 -0.1748 0.7122 Bcc 0.0321 4.310 1.538 1.438 0.6860 0.1917 0.7019 Baa -0.0058 -3.112 -1.110 -1.038 -0.5131 0.7130 0.4778 10 H(1) Bbb -0.0032 -1.716 -0.612 -0.572 0.7150 0.0472 0.6976 Bcc 0.0090 4.827 1.723 1.610 0.4749 0.6995 -0.5340 Baa -0.0028 -0.371 -0.132 -0.124 -0.1309 0.9861 -0.1022 11 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 0.6768 0.1642 0.7176 Bcc 0.0039 0.529 0.189 0.177 0.7245 0.0247 -0.6889 Baa -0.0021 -1.113 -0.397 -0.371 -0.1992 0.9795 -0.0302 12 H(1) Bbb -0.0014 -0.735 -0.262 -0.245 0.6258 0.1509 0.7652 Bcc 0.0035 1.848 0.660 0.617 0.7541 0.1336 -0.6430 Baa -0.0024 -1.272 -0.454 -0.424 -0.0542 0.9741 0.2197 13 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 0.4591 -0.1711 0.8718 Bcc 0.0043 2.273 0.811 0.758 0.8867 0.1481 -0.4379 Baa -0.0027 -1.448 -0.517 -0.483 0.1488 0.9535 -0.2622 14 H(1) Bbb -0.0016 -0.865 -0.309 -0.289 0.5894 0.1274 0.7977 Bcc 0.0043 2.313 0.825 0.771 0.7940 -0.2732 -0.5430 Baa -0.2598 18.800 6.708 6.271 0.7840 -0.5858 -0.2053 15 O(17) Bbb -0.2267 16.407 5.854 5.473 0.6106 0.7873 0.0856 Bcc 0.4866 -35.207 -12.563 -11.744 0.1114 -0.1925 0.9749 Baa -0.0239 1.732 0.618 0.578 0.5037 0.6394 -0.5809 16 O(17) Bbb 0.0003 -0.022 -0.008 -0.007 0.8631 -0.3441 0.3697 Bcc 0.0236 -1.710 -0.610 -0.571 -0.0365 0.6876 0.7252 Baa -0.0078 -4.139 -1.477 -1.381 -0.6029 -0.1164 0.7893 17 H(1) Bbb -0.0021 -1.144 -0.408 -0.382 0.7772 0.1375 0.6140 Bcc 0.0099 5.283 1.885 1.762 -0.1800 0.9836 0.0076 Baa -0.0064 -3.437 -1.227 -1.147 0.6637 0.7476 -0.0229 18 H(1) Bbb -0.0041 -2.171 -0.775 -0.724 0.5271 -0.4458 0.7234 Bcc 0.0105 5.609 2.001 1.871 -0.5307 0.4922 0.6900 Baa -0.2671 19.327 6.896 6.447 0.6802 -0.5940 -0.4295 19 O(17) Bbb -0.1918 13.881 4.953 4.630 -0.0560 -0.6263 0.7776 Bcc 0.4589 -33.208 -11.849 -11.077 0.7309 0.5048 0.4593 Baa -0.9666 69.944 24.958 23.331 -0.4795 -0.4516 0.7524 20 O(17) Bbb -0.9482 68.609 24.481 22.886 -0.5761 0.8088 0.1183 Bcc 1.9148 -138.553 -49.439 -46.216 0.6620 0.3767 0.6480 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.8463692961,-1.6721757637,-0.394848879\H,-2.1958233081 ,-1.7343683357,-1.428534331\H,-1.2048468516,-2.5283014387,-0.194655534 2\H,-2.7093278703,-1.7181065174,0.2664247586\C,-1.0700233749,-0.403570 4749,-0.1752492305\H,-0.5356403923,-0.4371984375,1.0207823502\C,0.1921 005952,-0.2010707299,-0.9913493918\H,-0.0094097858,0.5042665183,-1.799 2894511\C,1.3862652083,0.3076371237,-0.1644190302\H,1.2239306372,1.351 1822704,0.1102952859\C,2.7062634067,0.1387996704,-0.8818010226\H,2.686 8268909,0.6859042946,-1.8237625696\H,3.5243647621,0.5218755067,-0.2747 396027\H,2.894194504,-0.9132906286,-1.0974386063\O,-1.982615572,0.6450 60858,-0.1604173626\O,-1.3136438249,1.8863627296,-0.0000239756\H,-1.13 47508055,1.8999306622,0.9496191231\H,0.4718528814,-1.1594046109,-1.430 5381965\O,1.4648864179,-0.4620072687,1.0287697012\O,0.3633657777,-0.16 31864279,1.8180619647\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8296 08\S2=0.75788\S2-1=0.\S2A=0.750034\RMSD=6.642e-09\RMSF=3.161e-06\Dipol e=0.0914988,-0.1871378,-0.7962107\Quadrupole=-0.1815494,1.4199242,-1.2 383747,3.6983589,-3.6262876,3.1608226\PG=C01 [X(C5H11O4)]\\@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 5 days 8 hours 43 minutes 27.3 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 06:34:09 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: "24-hp-ss-15-ts52.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.8463692961,-1.6721757637,-0.394848879 H,0,-2.1958233081,-1.7343683357,-1.428534331 H,0,-1.2048468516,-2.5283014387,-0.1946555342 H,0,-2.7093278703,-1.7181065174,0.2664247586 C,0,-1.0700233749,-0.4035704749,-0.1752492305 H,0,-0.5356403923,-0.4371984375,1.0207823502 C,0,0.1921005952,-0.2010707299,-0.9913493918 H,0,-0.0094097858,0.5042665183,-1.7992894511 C,0,1.3862652083,0.3076371237,-0.1644190302 H,0,1.2239306372,1.3511822704,0.1102952859 C,0,2.7062634067,0.1387996704,-0.8818010226 H,0,2.6868268909,0.6859042946,-1.8237625696 H,0,3.5243647621,0.5218755067,-0.2747396027 H,0,2.894194504,-0.9132906286,-1.0974386063 O,0,-1.982615572,0.645060858,-0.1604173626 O,0,-1.3136438249,1.8863627296,-0.0000239756 H,0,-1.1347508055,1.8999306622,0.9496191231 H,0,0.4718528814,-1.1594046109,-1.4305381965 O,0,1.4648864179,-0.4620072687,1.0287697012 O,0,0.3633657777,-0.1631864279,1.8180619647 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5034 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.5166 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.3902 calculate D2E/DX2 analytically ! ! R7 R(6,20) 1.2325 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.539 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0907 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5118 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.4221 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0903 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4192 calculate D2E/DX2 analytically ! ! R18 R(16,17) 0.9664 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3877 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.522 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5896 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5653 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8118 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4209 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.8773 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 117.6335 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 107.4015 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 116.8291 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.3316 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 113.6242 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 108.2298 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 109.1134 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 108.491 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 107.9251 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 109.6289 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 112.681 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 108.3509 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 110.8636 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 108.3343 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 106.8242 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 109.7921 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.6297 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.6171 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.5966 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.4605 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.6867 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.5808 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 102.1568 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 108.4705 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 99.3925 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -61.3116 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 72.9516 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 58.1629 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) -167.5738 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 178.1903 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -47.5465 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 103.0212 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -134.8254 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) -14.9749 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) -27.0008 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) 95.1527 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -144.9969 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) -178.0914 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -43.4065 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) -72.0325 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) 163.9903 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) 46.0125 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) 50.2417 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -73.7355 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 168.2867 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) 167.9444 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 43.9672 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -74.0106 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 59.32 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) 179.1629 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -60.3461 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -63.9726 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 55.8703 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 176.3613 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) 178.192 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) -61.9652 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) 58.5258 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) -67.888 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) 50.9787 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) 170.4621 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) -79.0102 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) 56.6462 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 -1.846369 -1.672176 -0.394849 2 1 0 -2.195823 -1.734368 -1.428534 3 1 0 -1.204847 -2.528301 -0.194656 4 1 0 -2.709328 -1.718107 0.266425 5 6 0 -1.070023 -0.403570 -0.175249 6 1 0 -0.535640 -0.437198 1.020782 7 6 0 0.192101 -0.201071 -0.991349 8 1 0 -0.009410 0.504267 -1.799289 9 6 0 1.386265 0.307637 -0.164419 10 1 0 1.223931 1.351182 0.110295 11 6 0 2.706263 0.138800 -0.881801 12 1 0 2.686827 0.685904 -1.823763 13 1 0 3.524365 0.521876 -0.274740 14 1 0 2.894195 -0.913291 -1.097439 15 8 0 -1.982616 0.645061 -0.160417 16 8 0 -1.313644 1.886363 -0.000024 17 1 0 -1.134751 1.899931 0.949619 18 1 0 0.471853 -1.159405 -1.430538 19 8 0 1.464886 -0.462007 1.028770 20 8 0 0.363366 -0.163186 1.818062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092928 0.000000 3 H 1.088384 1.770543 0.000000 4 H 1.088159 1.771112 1.769880 0.000000 5 C 1.503428 2.146898 2.129093 2.147184 0.000000 6 H 2.290675 3.230791 2.509549 2.633382 1.310415 7 C 2.583665 2.871291 2.828814 3.507375 1.516569 8 H 3.175496 3.151087 3.633234 4.061487 2.141629 9 C 3.797721 4.312671 3.841526 4.589460 2.557203 10 H 4.338503 4.856268 4.587194 4.991536 2.902226 11 C 4.923740 5.276185 4.783553 5.839105 3.879913 12 H 5.305865 5.463900 5.303794 6.266310 4.244817 13 H 5.802850 6.256391 5.628093 6.645999 4.687723 14 H 4.852060 5.166437 4.497268 5.822999 4.101862 15 O 2.333047 2.704674 3.267465 2.508957 1.390206 16 O 3.619790 3.991062 4.420292 3.874420 2.309513 17 H 3.882517 4.470975 4.574223 4.004528 2.564300 18 H 2.590317 2.728935 2.492510 3.648526 2.127068 19 O 3.802054 4.588904 3.590796 4.425271 2.806928 20 O 3.472312 4.422494 3.479094 3.777142 2.466917 6 7 8 9 10 6 H 0.000000 7 C 2.152681 0.000000 8 H 3.019285 1.091272 0.000000 9 C 2.377647 1.539034 2.158558 0.000000 10 H 2.668967 2.165129 2.425883 1.091241 0.000000 11 C 3.802833 2.539395 2.889677 1.511800 2.156719 12 H 4.442645 2.775481 2.702459 2.141954 2.514605 13 H 4.368277 3.484274 3.848652 2.151636 2.475479 14 H 4.059223 2.796395 3.306506 2.152915 3.062065 15 O 2.158762 2.477050 2.568904 3.385739 3.294515 16 O 2.654481 2.758146 2.616978 3.131918 2.595741 17 H 2.413746 3.153110 3.281885 3.183080 2.563000 18 H 2.746925 1.090666 1.770704 2.142760 3.040203 19 O 2.000697 2.401864 3.332439 1.422052 2.046781 20 O 1.232457 2.814882 3.697254 2.279962 2.439334 11 12 13 14 15 11 C 0.000000 12 H 1.089492 0.000000 13 H 1.088375 1.768572 0.000000 14 H 1.090281 1.768607 1.770212 0.000000 15 O 4.770983 4.957023 5.509544 5.204781 0.000000 16 O 4.471148 4.557509 5.034245 5.171874 1.419183 17 H 4.605331 4.875445 5.010534 5.323256 1.877699 18 H 2.641787 2.909622 3.671567 2.457492 3.300563 19 O 2.356325 3.308743 2.628424 2.601411 3.811172 20 O 3.587426 4.402535 3.852407 3.932924 3.173527 16 17 18 19 20 16 O 0.000000 17 H 0.966441 0.000000 18 H 3.809340 4.195933 0.000000 19 O 3.780673 3.513279 2.742385 0.000000 20 O 3.212234 2.693510 3.399650 1.387669 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 -1.860392 -1.699275 -0.147321 2 1 0 -2.210915 -1.908814 -1.161086 3 1 0 -1.229659 -2.524491 0.177906 4 1 0 -2.723662 -1.636399 0.512150 5 6 0 -1.068042 -0.421976 -0.115941 6 1 0 -0.533765 -0.285582 1.072811 7 6 0 0.196290 -0.357831 -0.951006 8 1 0 0.003448 0.223142 -1.854420 9 6 0 1.397024 0.252249 -0.206248 10 1 0 1.247947 1.326843 -0.088641 11 6 0 2.714572 -0.037025 -0.888837 12 1 0 2.701753 0.365418 -1.901195 13 1 0 3.537623 0.421097 -0.343610 14 1 0 2.889154 -1.111680 -0.946713 15 8 0 -1.967331 0.628723 -0.257298 16 8 0 -1.282709 1.871634 -0.280620 17 1 0 -1.103373 2.022828 0.656924 18 1 0 0.463800 -1.373872 -1.243670 19 8 0 1.466292 -0.333984 1.087493 20 8 0 0.368866 0.091710 1.822383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1691669 1.1326833 1.0883627 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 515.6158230185 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 = 515.6035918524 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts52.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 = 0.7579 S= 0.5039 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) = -497.829607963 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 0.89146901D+02 **** Warning!!: The largest beta MO coefficient is 0.89222148D+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= 8.24D+01 3.56D+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= 1.41D+01 3.71D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.69D-01 1.09D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-02 1.27D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.19D-04 1.12D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.98D-06 1.73D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.89D-08 1.89D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.11D-10 1.13D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.67D-12 1.50D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.23D-14 2.19D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 8.33D-15 4.79D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.20D-15 4.05D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 8.50D-15 7.76D-09. 1 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.60D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 486 with 63 vectors. Isotropic polarizability for W= 0.000000 90.02 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 -- -19.34375 -19.32607 -19.32022 -19.30696 -10.36987 Alpha occ. eigenvalues -- -10.35149 -10.30492 -10.29825 -10.28825 -1.26578 Alpha occ. eigenvalues -- -1.24550 -1.04665 -0.99509 -0.90593 -0.85270 Alpha occ. eigenvalues -- -0.81075 -0.71720 -0.70573 -0.65753 -0.62485 Alpha occ. eigenvalues -- -0.59020 -0.57112 -0.56488 -0.54780 -0.52748 Alpha occ. eigenvalues -- -0.51777 -0.49548 -0.49083 -0.48744 -0.47499 Alpha occ. eigenvalues -- -0.45558 -0.44556 -0.43941 -0.40577 -0.38907 Alpha occ. eigenvalues -- -0.35095 -0.29691 Alpha virt. eigenvalues -- 0.02859 0.03276 0.03735 0.04196 0.05141 Alpha virt. eigenvalues -- 0.05427 0.05753 0.06643 0.06926 0.07656 Alpha virt. eigenvalues -- 0.08145 0.08833 0.09987 0.10460 0.10890 Alpha virt. eigenvalues -- 0.11535 0.11891 0.12166 0.12706 0.13242 Alpha virt. eigenvalues -- 0.13800 0.14057 0.14182 0.14611 0.14887 Alpha virt. eigenvalues -- 0.15594 0.15764 0.16064 0.16775 0.17120 Alpha virt. eigenvalues -- 0.18251 0.19232 0.19887 0.20112 0.20657 Alpha virt. eigenvalues -- 0.21342 0.22236 0.22394 0.22622 0.23227 Alpha virt. eigenvalues -- 0.23546 0.23878 0.24166 0.24759 0.25293 Alpha virt. eigenvalues -- 0.25691 0.26471 0.27088 0.27474 0.27854 Alpha virt. eigenvalues -- 0.28723 0.28818 0.29691 0.30114 0.30554 Alpha virt. eigenvalues -- 0.31718 0.32007 0.32396 0.32560 0.32918 Alpha virt. eigenvalues -- 0.33590 0.34234 0.34860 0.35073 0.35984 Alpha virt. eigenvalues -- 0.36069 0.36600 0.37181 0.37554 0.38317 Alpha virt. eigenvalues -- 0.38868 0.39233 0.39814 0.39964 0.40423 Alpha virt. eigenvalues -- 0.40737 0.41568 0.41911 0.42128 0.42570 Alpha virt. eigenvalues -- 0.42789 0.43334 0.43520 0.43743 0.44982 Alpha virt. eigenvalues -- 0.45471 0.45923 0.46350 0.46585 0.47060 Alpha virt. eigenvalues -- 0.47447 0.49030 0.49081 0.49549 0.49886 Alpha virt. eigenvalues -- 0.50161 0.51249 0.51489 0.52060 0.52322 Alpha virt. eigenvalues -- 0.53194 0.53536 0.54393 0.54754 0.55281 Alpha virt. eigenvalues -- 0.55647 0.56042 0.57460 0.57895 0.58289 Alpha virt. eigenvalues -- 0.59416 0.59707 0.60218 0.60862 0.61359 Alpha virt. eigenvalues -- 0.62417 0.62830 0.63839 0.64401 0.64775 Alpha virt. eigenvalues -- 0.65437 0.66790 0.67460 0.68031 0.68773 Alpha virt. eigenvalues -- 0.69521 0.70692 0.71247 0.72677 0.73903 Alpha virt. eigenvalues -- 0.74080 0.74658 0.75766 0.76459 0.76577 Alpha virt. eigenvalues -- 0.78145 0.78567 0.79274 0.80273 0.80680 Alpha virt. eigenvalues -- 0.81115 0.81889 0.82400 0.82867 0.83322 Alpha virt. eigenvalues -- 0.84087 0.84587 0.85399 0.85702 0.86143 Alpha virt. eigenvalues -- 0.87812 0.87942 0.88779 0.89341 0.89754 Alpha virt. eigenvalues -- 0.90485 0.91286 0.91994 0.92470 0.92576 Alpha virt. eigenvalues -- 0.92825 0.93421 0.94543 0.95586 0.96312 Alpha virt. eigenvalues -- 0.96468 0.96786 0.97628 0.98402 0.98690 Alpha virt. eigenvalues -- 1.00384 1.00594 1.01182 1.02155 1.02567 Alpha virt. eigenvalues -- 1.03258 1.04145 1.04653 1.04975 1.05809 Alpha virt. eigenvalues -- 1.06311 1.06795 1.07469 1.07807 1.08739 Alpha virt. eigenvalues -- 1.09468 1.09892 1.10633 1.11298 1.11573 Alpha virt. eigenvalues -- 1.13078 1.13473 1.14026 1.15617 1.15765 Alpha virt. eigenvalues -- 1.16594 1.17398 1.17856 1.18678 1.19841 Alpha virt. eigenvalues -- 1.20283 1.20549 1.21503 1.21652 1.22480 Alpha virt. eigenvalues -- 1.23204 1.24321 1.24514 1.25743 1.26293 Alpha virt. eigenvalues -- 1.27370 1.28169 1.28869 1.29647 1.30420 Alpha virt. eigenvalues -- 1.31766 1.32191 1.33214 1.33513 1.34481 Alpha virt. eigenvalues -- 1.34765 1.36052 1.37963 1.38779 1.39498 Alpha virt. eigenvalues -- 1.41039 1.41453 1.42104 1.43054 1.44066 Alpha virt. eigenvalues -- 1.44645 1.45588 1.46061 1.46913 1.47878 Alpha virt. eigenvalues -- 1.48583 1.49418 1.50106 1.51397 1.52513 Alpha virt. eigenvalues -- 1.53193 1.53360 1.53937 1.54525 1.55220 Alpha virt. eigenvalues -- 1.55510 1.55943 1.56891 1.57513 1.57783 Alpha virt. eigenvalues -- 1.58079 1.58471 1.59814 1.60153 1.61526 Alpha virt. eigenvalues -- 1.61969 1.62408 1.62712 1.63693 1.65091 Alpha virt. eigenvalues -- 1.65681 1.67133 1.67246 1.67815 1.68404 Alpha virt. eigenvalues -- 1.69951 1.70614 1.71825 1.72002 1.73074 Alpha virt. eigenvalues -- 1.73209 1.74447 1.74860 1.75255 1.77621 Alpha virt. eigenvalues -- 1.78442 1.78672 1.79463 1.79676 1.80955 Alpha virt. eigenvalues -- 1.82440 1.82740 1.83863 1.84433 1.86074 Alpha virt. eigenvalues -- 1.86766 1.87299 1.88341 1.88932 1.90186 Alpha virt. eigenvalues -- 1.91395 1.91880 1.92914 1.94177 1.94752 Alpha virt. eigenvalues -- 1.96405 1.98404 1.98840 2.00344 2.02073 Alpha virt. eigenvalues -- 2.02389 2.03811 2.04437 2.05804 2.07064 Alpha virt. eigenvalues -- 2.08291 2.08701 2.09522 2.09857 2.11096 Alpha virt. eigenvalues -- 2.11418 2.12908 2.13126 2.13460 2.15461 Alpha virt. eigenvalues -- 2.16707 2.18259 2.19277 2.21199 2.22150 Alpha virt. eigenvalues -- 2.23099 2.23413 2.24926 2.25867 2.28188 Alpha virt. eigenvalues -- 2.28214 2.29333 2.32250 2.33303 2.34337 Alpha virt. eigenvalues -- 2.35405 2.36633 2.37380 2.39212 2.40167 Alpha virt. eigenvalues -- 2.42874 2.44682 2.44817 2.47116 2.48307 Alpha virt. eigenvalues -- 2.50516 2.50822 2.51632 2.52872 2.54069 Alpha virt. eigenvalues -- 2.56129 2.56846 2.57717 2.59943 2.63380 Alpha virt. eigenvalues -- 2.64367 2.65907 2.68250 2.69807 2.70778 Alpha virt. eigenvalues -- 2.71162 2.73136 2.74246 2.76310 2.76779 Alpha virt. eigenvalues -- 2.79160 2.79330 2.81314 2.82612 2.85402 Alpha virt. eigenvalues -- 2.86954 2.89114 2.90130 2.92780 2.95918 Alpha virt. eigenvalues -- 2.97837 2.99202 3.00709 3.01175 3.01985 Alpha virt. eigenvalues -- 3.05992 3.06737 3.10251 3.11883 3.15482 Alpha virt. eigenvalues -- 3.17104 3.18530 3.20007 3.20856 3.22878 Alpha virt. eigenvalues -- 3.24776 3.25942 3.26779 3.28342 3.30778 Alpha virt. eigenvalues -- 3.32157 3.33012 3.34638 3.36329 3.37679 Alpha virt. eigenvalues -- 3.38433 3.39040 3.40862 3.42597 3.43705 Alpha virt. eigenvalues -- 3.44842 3.46460 3.48016 3.48527 3.49427 Alpha virt. eigenvalues -- 3.50317 3.51182 3.51700 3.53617 3.55566 Alpha virt. eigenvalues -- 3.57858 3.58783 3.59613 3.60374 3.61559 Alpha virt. eigenvalues -- 3.63175 3.64078 3.64986 3.65961 3.68848 Alpha virt. eigenvalues -- 3.69389 3.70761 3.71528 3.71822 3.73330 Alpha virt. eigenvalues -- 3.75993 3.77079 3.78038 3.78949 3.80456 Alpha virt. eigenvalues -- 3.82740 3.84352 3.85079 3.86816 3.88640 Alpha virt. eigenvalues -- 3.88991 3.91663 3.92582 3.92793 3.94460 Alpha virt. eigenvalues -- 3.96111 3.97047 3.97451 4.01036 4.01518 Alpha virt. eigenvalues -- 4.02664 4.03994 4.05727 4.05969 4.07355 Alpha virt. eigenvalues -- 4.08915 4.09663 4.10813 4.12651 4.13982 Alpha virt. eigenvalues -- 4.14815 4.16551 4.18945 4.19586 4.21140 Alpha virt. eigenvalues -- 4.22198 4.23454 4.24442 4.26419 4.27325 Alpha virt. eigenvalues -- 4.28984 4.30076 4.32089 4.33629 4.35325 Alpha virt. eigenvalues -- 4.37329 4.38443 4.40326 4.42130 4.44680 Alpha virt. eigenvalues -- 4.46292 4.47557 4.48304 4.48716 4.50340 Alpha virt. eigenvalues -- 4.53141 4.54257 4.54930 4.56272 4.58253 Alpha virt. eigenvalues -- 4.59076 4.59620 4.61241 4.62800 4.64651 Alpha virt. eigenvalues -- 4.66002 4.66761 4.67537 4.71459 4.73407 Alpha virt. eigenvalues -- 4.74287 4.76380 4.76728 4.77495 4.79356 Alpha virt. eigenvalues -- 4.81015 4.83933 4.85416 4.86260 4.90058 Alpha virt. eigenvalues -- 4.90917 4.92541 4.94435 4.96894 4.99361 Alpha virt. eigenvalues -- 5.00755 5.01035 5.02225 5.04137 5.04573 Alpha virt. eigenvalues -- 5.06128 5.06395 5.08621 5.10787 5.11844 Alpha virt. eigenvalues -- 5.13336 5.15803 5.17097 5.18758 5.19206 Alpha virt. eigenvalues -- 5.21625 5.22241 5.22844 5.25261 5.26651 Alpha virt. eigenvalues -- 5.28212 5.30240 5.31690 5.34894 5.35393 Alpha virt. eigenvalues -- 5.39948 5.40741 5.43299 5.44545 5.47376 Alpha virt. eigenvalues -- 5.49061 5.50465 5.53223 5.56869 5.58174 Alpha virt. eigenvalues -- 5.62507 5.64802 5.68888 5.71124 5.71575 Alpha virt. eigenvalues -- 5.76589 5.80112 5.80926 5.86060 5.87686 Alpha virt. eigenvalues -- 5.90133 5.91500 5.93340 5.94668 5.96783 Alpha virt. eigenvalues -- 6.02867 6.05283 6.06656 6.14078 6.17520 Alpha virt. eigenvalues -- 6.21311 6.26425 6.31257 6.32854 6.39101 Alpha virt. eigenvalues -- 6.39820 6.42285 6.45742 6.50955 6.52008 Alpha virt. eigenvalues -- 6.54391 6.56196 6.57037 6.58741 6.60028 Alpha virt. eigenvalues -- 6.64620 6.65874 6.67940 6.69986 6.71572 Alpha virt. eigenvalues -- 6.74026 6.76935 6.78900 6.81211 6.86984 Alpha virt. eigenvalues -- 6.93714 6.94692 6.95638 7.00093 7.00273 Alpha virt. eigenvalues -- 7.02318 7.03812 7.04777 7.06072 7.09171 Alpha virt. eigenvalues -- 7.12415 7.13141 7.15208 7.16916 7.24857 Alpha virt. eigenvalues -- 7.31182 7.33928 7.35959 7.41531 7.45282 Alpha virt. eigenvalues -- 7.51657 7.56635 7.68657 7.72459 7.80089 Alpha virt. eigenvalues -- 7.81342 7.96491 8.06250 8.23516 8.43138 Alpha virt. eigenvalues -- 8.47291 14.34496 15.14874 15.37228 15.72961 Alpha virt. eigenvalues -- 17.44989 17.73398 18.13193 19.02295 19.17876 Beta occ. eigenvalues -- -19.34129 -19.32603 -19.31818 -19.29571 -10.36329 Beta occ. eigenvalues -- -10.35125 -10.30464 -10.29832 -10.28829 -1.26169 Beta occ. eigenvalues -- -1.23226 -1.04192 -0.97758 -0.89762 -0.84731 Beta occ. eigenvalues -- -0.80900 -0.70559 -0.70134 -0.64250 -0.62056 Beta occ. eigenvalues -- -0.58014 -0.56592 -0.55920 -0.53995 -0.52012 Beta occ. eigenvalues -- -0.50628 -0.49307 -0.48714 -0.48323 -0.46250 Beta occ. eigenvalues -- -0.44607 -0.43536 -0.42931 -0.39816 -0.37283 Beta occ. eigenvalues -- -0.33282 Beta virt. eigenvalues -- -0.04189 0.03094 0.03403 0.03888 0.04450 Beta virt. eigenvalues -- 0.05265 0.05593 0.05881 0.06888 0.07106 Beta virt. eigenvalues -- 0.07761 0.08335 0.09051 0.10172 0.10662 Beta virt. eigenvalues -- 0.11016 0.11705 0.12090 0.12349 0.12871 Beta virt. eigenvalues -- 0.13353 0.13983 0.14283 0.14311 0.14708 Beta virt. eigenvalues -- 0.15052 0.15761 0.16128 0.16238 0.16958 Beta virt. eigenvalues -- 0.17309 0.18420 0.19448 0.20042 0.20381 Beta virt. eigenvalues -- 0.20814 0.21569 0.22420 0.22649 0.22894 Beta virt. eigenvalues -- 0.23541 0.23694 0.24098 0.24423 0.24892 Beta virt. eigenvalues -- 0.25502 0.25860 0.26629 0.27335 0.27703 Beta virt. eigenvalues -- 0.27985 0.28870 0.28972 0.29821 0.30318 Beta virt. eigenvalues -- 0.30796 0.31851 0.32164 0.32586 0.32768 Beta virt. eigenvalues -- 0.33157 0.33849 0.34363 0.34971 0.35277 Beta virt. eigenvalues -- 0.36173 0.36201 0.36943 0.37328 0.37649 Beta virt. eigenvalues -- 0.38452 0.39060 0.39364 0.39960 0.40084 Beta virt. eigenvalues -- 0.40636 0.40902 0.41677 0.42002 0.42230 Beta virt. eigenvalues -- 0.42744 0.42960 0.43473 0.43815 0.44234 Beta virt. eigenvalues -- 0.45178 0.45793 0.46037 0.46438 0.46771 Beta virt. eigenvalues -- 0.47206 0.47570 0.49154 0.49225 0.49756 Beta virt. eigenvalues -- 0.50016 0.50225 0.51447 0.51771 0.52242 Beta virt. eigenvalues -- 0.52374 0.53419 0.53621 0.54573 0.55032 Beta virt. eigenvalues -- 0.55488 0.55765 0.56205 0.57547 0.58019 Beta virt. eigenvalues -- 0.58463 0.59529 0.59823 0.60317 0.61199 Beta virt. eigenvalues -- 0.61451 0.62461 0.62995 0.64015 0.64568 Beta virt. eigenvalues -- 0.64882 0.65554 0.66940 0.67594 0.68142 Beta virt. eigenvalues -- 0.68880 0.69573 0.70759 0.71351 0.72846 Beta virt. eigenvalues -- 0.73962 0.74234 0.74792 0.75892 0.76565 Beta virt. eigenvalues -- 0.76733 0.78290 0.78668 0.79366 0.80411 Beta virt. eigenvalues -- 0.80783 0.81211 0.81954 0.82490 0.82927 Beta virt. eigenvalues -- 0.83417 0.84218 0.84675 0.85453 0.85743 Beta virt. eigenvalues -- 0.86260 0.87891 0.88015 0.88858 0.89392 Beta virt. eigenvalues -- 0.89797 0.90619 0.91370 0.92251 0.92541 Beta virt. eigenvalues -- 0.92672 0.92891 0.93532 0.94619 0.95671 Beta virt. eigenvalues -- 0.96391 0.96574 0.97001 0.97787 0.98498 Beta virt. eigenvalues -- 0.98775 1.00491 1.00672 1.01254 1.02423 Beta virt. eigenvalues -- 1.02662 1.03351 1.04198 1.04755 1.05058 Beta virt. eigenvalues -- 1.05888 1.06474 1.06911 1.07554 1.07900 Beta virt. eigenvalues -- 1.08811 1.09550 1.09995 1.10729 1.11373 Beta virt. eigenvalues -- 1.11623 1.13156 1.13579 1.14125 1.15697 Beta virt. eigenvalues -- 1.15906 1.16665 1.17475 1.17932 1.18741 Beta virt. eigenvalues -- 1.19896 1.20337 1.20658 1.21565 1.21802 Beta virt. eigenvalues -- 1.22567 1.23257 1.24434 1.24615 1.25824 Beta virt. eigenvalues -- 1.26360 1.27581 1.28202 1.28924 1.29757 Beta virt. eigenvalues -- 1.30520 1.31852 1.32291 1.33282 1.33552 Beta virt. eigenvalues -- 1.34574 1.34892 1.36160 1.38037 1.38914 Beta virt. eigenvalues -- 1.39592 1.41161 1.41615 1.42219 1.43116 Beta virt. eigenvalues -- 1.44245 1.44818 1.45685 1.46131 1.47006 Beta virt. eigenvalues -- 1.47961 1.48703 1.49496 1.50198 1.51458 Beta virt. eigenvalues -- 1.52593 1.53279 1.53557 1.54000 1.54639 Beta virt. eigenvalues -- 1.55274 1.55591 1.56039 1.56955 1.57600 Beta virt. eigenvalues -- 1.57883 1.58147 1.58578 1.59905 1.60299 Beta virt. eigenvalues -- 1.61597 1.62085 1.62520 1.62844 1.63807 Beta virt. eigenvalues -- 1.65191 1.65754 1.67231 1.67561 1.67966 Beta virt. eigenvalues -- 1.68767 1.70044 1.70739 1.71952 1.72173 Beta virt. eigenvalues -- 1.73193 1.73443 1.74563 1.75058 1.75390 Beta virt. eigenvalues -- 1.77763 1.78585 1.78916 1.79542 1.79821 Beta virt. eigenvalues -- 1.81063 1.82657 1.82842 1.83962 1.84569 Beta virt. eigenvalues -- 1.86235 1.86926 1.87389 1.88452 1.89038 Beta virt. eigenvalues -- 1.90334 1.91512 1.91943 1.93107 1.94242 Beta virt. eigenvalues -- 1.95024 1.96537 1.98572 1.99156 2.00559 Beta virt. eigenvalues -- 2.02221 2.02515 2.03952 2.04688 2.05968 Beta virt. eigenvalues -- 2.07208 2.08504 2.08879 2.09591 2.10009 Beta virt. eigenvalues -- 2.11238 2.11525 2.13116 2.13230 2.13594 Beta virt. eigenvalues -- 2.15743 2.16847 2.18486 2.19401 2.21404 Beta virt. eigenvalues -- 2.22508 2.23295 2.23532 2.25048 2.26058 Beta virt. eigenvalues -- 2.28371 2.28452 2.29555 2.32432 2.33659 Beta virt. eigenvalues -- 2.34568 2.35567 2.36736 2.37530 2.39433 Beta virt. eigenvalues -- 2.40463 2.43107 2.44908 2.45027 2.47301 Beta virt. eigenvalues -- 2.48583 2.50885 2.51039 2.51901 2.53143 Beta virt. eigenvalues -- 2.54401 2.56377 2.57325 2.57994 2.60260 Beta virt. eigenvalues -- 2.63649 2.64635 2.66188 2.68499 2.70021 Beta virt. eigenvalues -- 2.70991 2.71596 2.73386 2.74501 2.76553 Beta virt. eigenvalues -- 2.77118 2.79461 2.79590 2.81592 2.82892 Beta virt. eigenvalues -- 2.85590 2.87198 2.89354 2.90513 2.93019 Beta virt. eigenvalues -- 2.96167 2.98075 2.99472 3.01128 3.01471 Beta virt. eigenvalues -- 3.02326 3.06338 3.07152 3.10638 3.12243 Beta virt. eigenvalues -- 3.15680 3.17336 3.18797 3.20248 3.21068 Beta virt. eigenvalues -- 3.23042 3.24953 3.26258 3.26936 3.28664 Beta virt. eigenvalues -- 3.31061 3.32371 3.33382 3.35072 3.36770 Beta virt. eigenvalues -- 3.38004 3.38712 3.39405 3.41203 3.42768 Beta virt. eigenvalues -- 3.44001 3.44933 3.46695 3.48281 3.48730 Beta virt. eigenvalues -- 3.49666 3.50554 3.51485 3.51938 3.53796 Beta virt. eigenvalues -- 3.55819 3.58210 3.59056 3.59903 3.60597 Beta virt. eigenvalues -- 3.61800 3.63441 3.64494 3.65245 3.66212 Beta virt. eigenvalues -- 3.69146 3.69613 3.71141 3.71774 3.72063 Beta virt. eigenvalues -- 3.73553 3.76247 3.77220 3.78216 3.79167 Beta virt. eigenvalues -- 3.80636 3.83012 3.84638 3.85236 3.86990 Beta virt. eigenvalues -- 3.88858 3.89562 3.91920 3.92797 3.93026 Beta virt. eigenvalues -- 3.94570 3.96494 3.97423 3.97924 4.01288 Beta virt. eigenvalues -- 4.02090 4.02866 4.04140 4.05879 4.06383 Beta virt. eigenvalues -- 4.07660 4.09427 4.09954 4.11085 4.12928 Beta virt. eigenvalues -- 4.14438 4.14989 4.16815 4.19333 4.19903 Beta virt. eigenvalues -- 4.21443 4.22411 4.23809 4.24707 4.26583 Beta virt. eigenvalues -- 4.27494 4.29371 4.30419 4.32343 4.33936 Beta virt. eigenvalues -- 4.35558 4.37676 4.38819 4.40510 4.42289 Beta virt. eigenvalues -- 4.44916 4.46519 4.47685 4.48562 4.48965 Beta virt. eigenvalues -- 4.50600 4.53364 4.54429 4.55118 4.56585 Beta virt. eigenvalues -- 4.58432 4.59221 4.59854 4.61374 4.63008 Beta virt. eigenvalues -- 4.64791 4.66211 4.67061 4.67800 4.71553 Beta virt. eigenvalues -- 4.73673 4.74535 4.76682 4.77059 4.77728 Beta virt. eigenvalues -- 4.79615 4.81194 4.84231 4.85573 4.86541 Beta virt. eigenvalues -- 4.90312 4.91401 4.92813 4.94547 4.97151 Beta virt. eigenvalues -- 4.99598 5.00979 5.01203 5.02463 5.04273 Beta virt. eigenvalues -- 5.04826 5.06293 5.06733 5.08797 5.11340 Beta virt. eigenvalues -- 5.11998 5.13459 5.16071 5.17271 5.18924 Beta virt. eigenvalues -- 5.19489 5.21794 5.22333 5.22956 5.25440 Beta virt. eigenvalues -- 5.26912 5.28401 5.30383 5.31826 5.35032 Beta virt. eigenvalues -- 5.35637 5.40048 5.41016 5.43554 5.44647 Beta virt. eigenvalues -- 5.47552 5.49249 5.50645 5.53465 5.57109 Beta virt. eigenvalues -- 5.58411 5.62824 5.64958 5.69145 5.71410 Beta virt. eigenvalues -- 5.72008 5.76821 5.80899 5.81693 5.86380 Beta virt. eigenvalues -- 5.87870 5.90251 5.91660 5.93470 5.94901 Beta virt. eigenvalues -- 5.96976 6.03152 6.05676 6.06772 6.14261 Beta virt. eigenvalues -- 6.17872 6.21867 6.26820 6.32109 6.33292 Beta virt. eigenvalues -- 6.39417 6.40401 6.42537 6.46598 6.51039 Beta virt. eigenvalues -- 6.52182 6.54823 6.56440 6.57197 6.58892 Beta virt. eigenvalues -- 6.60774 6.65407 6.66648 6.68832 6.70717 Beta virt. eigenvalues -- 6.72041 6.74540 6.77401 6.79313 6.81755 Beta virt. eigenvalues -- 6.88622 6.94020 6.95219 6.96053 7.00533 Beta virt. eigenvalues -- 7.00648 7.02954 7.04340 7.05722 7.07180 Beta virt. eigenvalues -- 7.09984 7.13324 7.13908 7.15838 7.18060 Beta virt. eigenvalues -- 7.26395 7.31669 7.35403 7.37245 7.42859 Beta virt. eigenvalues -- 7.45942 7.53419 7.58608 7.68880 7.72726 Beta virt. eigenvalues -- 7.80969 7.81861 7.98235 8.08353 8.23631 Beta virt. eigenvalues -- 8.43327 8.47779 14.35889 15.15172 15.37509 Beta virt. eigenvalues -- 15.73104 17.45404 17.73455 18.13246 19.02532 Beta virt. eigenvalues -- 19.18223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.660683 0.428065 0.403898 0.437934 -0.528061 -0.119834 2 H 0.428065 0.413236 -0.026870 -0.003888 -0.005360 -0.002381 3 H 0.403898 -0.026870 0.376692 0.007117 -0.040193 -0.004693 4 H 0.437934 -0.003888 0.007117 0.411942 -0.084101 -0.047513 5 C -0.528061 -0.005360 -0.040193 -0.084101 6.674890 0.221129 6 H -0.119834 -0.002381 -0.004693 -0.047513 0.221129 0.611070 7 C -0.103389 -0.056395 0.014912 0.028142 -0.450762 -0.068392 8 H -0.036138 -0.005756 -0.000055 -0.002511 0.024937 0.000455 9 C -0.046672 0.007162 -0.010749 -0.006601 0.067280 -0.044969 10 H -0.009655 -0.000726 -0.001664 0.000621 -0.019258 -0.006926 11 C 0.004068 0.001277 0.002516 -0.001561 0.001495 0.009111 12 H 0.001089 0.000079 -0.000045 0.000001 0.016957 0.003022 13 H 0.000087 0.000049 0.000380 -0.000080 -0.003992 -0.002833 14 H -0.002158 0.000142 -0.000125 -0.000441 0.001814 -0.000336 15 O -0.003840 -0.008812 -0.004023 0.015837 -0.497258 0.047941 16 O 0.019556 -0.004629 0.004769 -0.006521 -0.105552 0.014824 17 H 0.003010 0.000225 0.000692 -0.000691 0.041080 -0.008703 18 H -0.003026 -0.009518 -0.002019 0.005169 -0.171107 0.002494 19 O -0.002738 0.000341 0.002980 0.001840 0.062242 0.040095 20 O -0.013978 -0.001394 0.000506 -0.003414 -0.237476 -0.002980 7 8 9 10 11 12 1 C -0.103389 -0.036138 -0.046672 -0.009655 0.004068 0.001089 2 H -0.056395 -0.005756 0.007162 -0.000726 0.001277 0.000079 3 H 0.014912 -0.000055 -0.010749 -0.001664 0.002516 -0.000045 4 H 0.028142 -0.002511 -0.006601 0.000621 -0.001561 0.000001 5 C -0.450762 0.024937 0.067280 -0.019258 0.001495 0.016957 6 H -0.068392 0.000455 -0.044969 -0.006926 0.009111 0.003022 7 C 6.473690 0.218184 -0.200541 0.011828 0.040892 -0.001567 8 H 0.218184 0.530397 0.079731 -0.013516 0.018223 -0.011971 9 C -0.200541 0.079731 5.797359 0.440535 -0.464806 -0.024841 10 H 0.011828 -0.013516 0.440535 0.551787 -0.178120 -0.004698 11 C 0.040892 0.018223 -0.464806 -0.178120 6.443802 0.418870 12 H -0.001567 -0.011971 -0.024841 -0.004698 0.418870 0.368319 13 H -0.003293 0.002408 -0.048151 -0.018959 0.441862 -0.011286 14 H -0.020431 0.009189 -0.027631 -0.011540 0.419701 -0.006811 15 O 0.231507 -0.016847 -0.001193 0.004542 -0.007550 -0.001765 16 O -0.015834 -0.007112 -0.017725 -0.030398 0.000110 0.000561 17 H -0.015892 0.008904 0.003867 -0.010499 -0.001237 -0.000451 18 H 0.474758 -0.079862 -0.039976 0.015342 -0.064186 0.000392 19 O 0.072407 -0.009230 -0.204451 -0.089714 0.088959 -0.003996 20 O 0.089175 -0.005693 -0.046041 0.007551 -0.010307 0.002201 13 14 15 16 17 18 1 C 0.000087 -0.002158 -0.003840 0.019556 0.003010 -0.003026 2 H 0.000049 0.000142 -0.008812 -0.004629 0.000225 -0.009518 3 H 0.000380 -0.000125 -0.004023 0.004769 0.000692 -0.002019 4 H -0.000080 -0.000441 0.015837 -0.006521 -0.000691 0.005169 5 C -0.003992 0.001814 -0.497258 -0.105552 0.041080 -0.171107 6 H -0.002833 -0.000336 0.047941 0.014824 -0.008703 0.002494 7 C -0.003293 -0.020431 0.231507 -0.015834 -0.015892 0.474758 8 H 0.002408 0.009189 -0.016847 -0.007112 0.008904 -0.079862 9 C -0.048151 -0.027631 -0.001193 -0.017725 0.003867 -0.039976 10 H -0.018959 -0.011540 0.004542 -0.030398 -0.010499 0.015342 11 C 0.441862 0.419701 -0.007550 0.000110 -0.001237 -0.064186 12 H -0.011286 -0.006811 -0.001765 0.000561 -0.000451 0.000392 13 H 0.393712 -0.000449 -0.000317 0.000131 0.000397 -0.003051 14 H -0.000449 0.403071 -0.000608 -0.000181 -0.000113 -0.030739 15 O -0.000317 -0.000608 8.927838 -0.212419 0.028959 0.027544 16 O 0.000131 -0.000181 -0.212419 8.527102 0.175781 0.010730 17 H 0.000397 -0.000113 0.028959 0.175781 0.550974 -0.001827 18 H -0.003051 -0.030739 0.027544 0.010730 -0.001827 0.559399 19 O 0.016721 0.012784 0.003289 0.000102 -0.003176 0.004800 20 O -0.002145 -0.003763 0.008521 0.003987 0.018412 0.002278 19 20 1 C -0.002738 -0.013978 2 H 0.000341 -0.001394 3 H 0.002980 0.000506 4 H 0.001840 -0.003414 5 C 0.062242 -0.237476 6 H 0.040095 -0.002980 7 C 0.072407 0.089175 8 H -0.009230 -0.005693 9 C -0.204451 -0.046041 10 H -0.089714 0.007551 11 C 0.088959 -0.010307 12 H -0.003996 0.002201 13 H 0.016721 -0.002145 14 H 0.012784 -0.003763 15 O 0.003289 0.008521 16 O 0.000102 0.003987 17 H -0.003176 0.018412 18 H 0.004800 0.002278 19 O 8.724937 -0.237161 20 O -0.237161 8.985809 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.008405 0.007229 -0.002139 -0.002712 -0.014703 0.013550 2 H 0.007229 0.006964 0.000918 0.000574 -0.005303 -0.001426 3 H -0.002139 0.000918 0.002097 0.000504 -0.001807 0.001192 4 H -0.002712 0.000574 0.000504 0.000479 0.002655 0.003546 5 C -0.014703 -0.005303 -0.001807 0.002655 0.790717 -0.042417 6 H 0.013550 -0.001426 0.001192 0.003546 -0.042417 -0.089769 7 C 0.003392 0.001840 0.000790 -0.002054 -0.089744 0.026778 8 H 0.002839 0.000152 -0.000063 0.000022 0.000707 -0.003910 9 C 0.000407 0.000229 0.000112 0.000559 0.060326 -0.015123 10 H -0.000393 0.000026 -0.000165 -0.000033 -0.004428 -0.000332 11 C 0.000557 -0.000139 -0.000105 0.000141 -0.012390 0.001863 12 H -0.000083 -0.000011 0.000047 0.000000 -0.000167 -0.000202 13 H 0.000027 -0.000005 -0.000026 0.000010 -0.000381 0.000159 14 H 0.000237 -0.000021 -0.000043 0.000027 -0.001453 -0.000043 15 O 0.003260 0.001885 0.000600 -0.000861 -0.058158 0.004451 16 O 0.000370 0.000018 -0.000210 0.000091 -0.020814 0.007486 17 H -0.000250 -0.000009 0.000070 -0.000021 0.013072 -0.003029 18 H -0.002100 0.000803 -0.000049 -0.000531 0.002065 0.001256 19 O -0.002324 0.000109 -0.000578 -0.000207 0.043949 -0.007065 20 O 0.003683 0.000025 0.001103 -0.000260 -0.163866 -0.016713 7 8 9 10 11 12 1 C 0.003392 0.002839 0.000407 -0.000393 0.000557 -0.000083 2 H 0.001840 0.000152 0.000229 0.000026 -0.000139 -0.000011 3 H 0.000790 -0.000063 0.000112 -0.000165 -0.000105 0.000047 4 H -0.002054 0.000022 0.000559 -0.000033 0.000141 0.000000 5 C -0.089744 0.000707 0.060326 -0.004428 -0.012390 -0.000167 6 H 0.026778 -0.003910 -0.015123 -0.000332 0.001863 -0.000202 7 C 0.047047 -0.001454 -0.044573 0.008712 0.011144 -0.000828 8 H -0.001454 0.011853 0.006541 -0.000800 -0.003434 0.000515 9 C -0.044573 0.006541 0.093293 -0.006696 -0.021694 0.003773 10 H 0.008712 -0.000800 -0.006696 -0.000153 -0.001534 0.000286 11 C 0.011144 -0.003434 -0.021694 -0.001534 0.013873 -0.002263 12 H -0.000828 0.000515 0.003773 0.000286 -0.002263 -0.000409 13 H 0.001084 -0.000263 -0.004374 -0.000618 0.003242 0.000364 14 H 0.001502 -0.000471 -0.002300 0.000202 0.000118 -0.000075 15 O 0.004122 0.001279 -0.000113 0.000575 -0.000473 -0.000031 16 O 0.006860 -0.003044 -0.007108 0.000483 0.001695 0.000047 17 H -0.004139 -0.000022 0.003340 -0.000436 -0.000425 0.000019 18 H -0.003037 0.003599 0.000452 0.000658 -0.001598 -0.000743 19 O -0.011550 0.001399 -0.009781 -0.003242 0.003529 -0.000300 20 O 0.039326 -0.001409 -0.020862 0.006551 0.005052 -0.000178 13 14 15 16 17 18 1 C 0.000027 0.000237 0.003260 0.000370 -0.000250 -0.002100 2 H -0.000005 -0.000021 0.001885 0.000018 -0.000009 0.000803 3 H -0.000026 -0.000043 0.000600 -0.000210 0.000070 -0.000049 4 H 0.000010 0.000027 -0.000861 0.000091 -0.000021 -0.000531 5 C -0.000381 -0.001453 -0.058158 -0.020814 0.013072 0.002065 6 H 0.000159 -0.000043 0.004451 0.007486 -0.003029 0.001256 7 C 0.001084 0.001502 0.004122 0.006860 -0.004139 -0.003037 8 H -0.000263 -0.000471 0.001279 -0.003044 -0.000022 0.003599 9 C -0.004374 -0.002300 -0.000113 -0.007108 0.003340 0.000452 10 H -0.000618 0.000202 0.000575 0.000483 -0.000436 0.000658 11 C 0.003242 0.000118 -0.000473 0.001695 -0.000425 -0.001598 12 H 0.000364 -0.000075 -0.000031 0.000047 0.000019 -0.000743 13 H -0.000441 -0.000588 0.000011 0.000065 -0.000045 0.000214 14 H -0.000588 0.000478 0.000035 0.000078 -0.000035 0.000396 15 O 0.000011 0.000035 0.125900 -0.009247 -0.001078 0.000109 16 O 0.000065 0.000078 -0.009247 0.012753 -0.003051 -0.000236 17 H -0.000045 -0.000035 -0.001078 -0.003051 0.004312 -0.000017 18 H 0.000214 0.000396 0.000109 -0.000236 -0.000017 -0.002465 19 O 0.000665 -0.000076 -0.002030 -0.001553 0.000851 -0.000035 20 O 0.000266 0.000685 0.010473 0.005211 -0.003975 0.000260 19 20 1 C -0.002324 0.003683 2 H 0.000109 0.000025 3 H -0.000578 0.001103 4 H -0.000207 -0.000260 5 C 0.043949 -0.163866 6 H -0.007065 -0.016713 7 C -0.011550 0.039326 8 H 0.001399 -0.001409 9 C -0.009781 -0.020862 10 H -0.003242 0.006551 11 C 0.003529 0.005052 12 H -0.000300 -0.000178 13 H 0.000665 0.000266 14 H -0.000076 0.000685 15 O -0.002030 0.010473 16 O -0.001553 0.005211 17 H 0.000851 -0.003975 18 H -0.000035 0.000260 19 O 0.109393 -0.049134 20 O -0.049134 0.599157 Mulliken charges and spin densities: 1 2 1 C -1.088900 0.002443 2 H 0.275154 0.013859 3 H 0.275972 0.002248 4 H 0.248719 0.001930 5 C 1.031295 0.497861 6 H 0.359422 -0.119749 7 C -0.718998 -0.004783 8 H 0.296262 0.014036 9 C 0.788413 0.036408 10 H 0.363466 -0.001337 11 C -1.163119 -0.002842 12 H 0.255939 -0.000241 13 H 0.238808 -0.000635 14 H 0.258626 -0.001349 15 O -0.541345 0.080708 16 O -0.357282 -0.010107 17 H 0.210288 0.005133 18 H 0.302405 -0.001000 19 O -0.481034 0.072021 20 O -0.554090 0.415396 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.289055 0.020479 5 C 1.031295 0.497861 7 C -0.120331 0.008253 9 C 1.151879 0.035072 11 C -0.409746 -0.005066 15 O -0.541345 0.080708 16 O -0.146995 -0.004974 19 O -0.481034 0.072021 20 O -0.194669 0.295646 APT charges: 1 1 C -0.021105 2 H -0.020874 3 H 0.018258 4 H 0.017628 5 C 0.776161 6 H -0.214937 7 C -0.154904 8 H 0.029724 9 C 0.417391 10 H -0.038865 11 C 0.040048 12 H 0.003665 13 H 0.000790 14 H 0.000209 15 O -0.455764 16 O -0.252278 17 H 0.243007 18 H 0.000587 19 O -0.434082 20 O 0.045340 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006093 5 C 0.776161 7 C -0.124593 9 C 0.378526 11 C 0.044712 15 O -0.455764 16 O -0.009271 19 O -0.434082 20 O -0.169597 Electronic spatial extent (au): = 1287.4343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2259 Y= -0.7717 Z= -1.9312 Tot= 2.0919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5254 YY= -52.4376 ZZ= -58.2493 XY= 4.2354 XZ= -5.5086 YZ= 3.6210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1213 YY= 2.9665 ZZ= -2.8452 XY= 4.2354 XZ= -5.5086 YZ= 3.6210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8506 YYY= 7.8498 ZZZ= -4.1427 XYY= -1.9441 XXY= -2.2542 XXZ= 2.3477 XZZ= -6.9928 YZZ= 5.1548 YYZ= 8.4614 XYZ= -3.0849 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.8521 YYYY= -363.5725 ZZZZ= -331.6545 XXXY= 8.5477 XXXZ= -2.0963 YYYX= -11.3331 YYYZ= 13.7595 ZZZX= 2.9514 ZZZY= -2.3722 XXYY= -217.9214 XXZZ= -207.8627 YYZZ= -113.5000 XXYZ= 6.5578 YYXZ= -5.9903 ZZXY= -3.1333 N-N= 5.156035918524D+02 E-N=-2.198095007190D+03 KE= 4.949960704009D+02 Exact polarizability: 104.849 4.397 82.511 5.197 2.723 82.707 Approx polarizability: 101.262 1.943 90.321 6.332 2.468 94.638 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00075 0.84210 0.30048 0.28089 2 H(1) 0.01216 54.33307 19.38739 18.12356 3 H(1) 0.00201 8.97316 3.20184 2.99312 4 H(1) 0.00156 6.99440 2.49577 2.33308 5 C(13) 0.08569 96.32965 34.37281 32.13211 6 H(1) -0.01476 -65.97131 -23.54020 -22.00566 7 C(13) 0.02304 25.89956 9.24161 8.63916 8 H(1) 0.00988 44.15842 15.75682 14.72966 9 C(13) -0.00148 -1.66417 -0.59382 -0.55511 10 H(1) 0.00099 4.44005 1.58432 1.48104 11 C(13) -0.00199 -2.24146 -0.79981 -0.74767 12 H(1) -0.00017 -0.76759 -0.27389 -0.25604 13 H(1) -0.00008 -0.36700 -0.13096 -0.12242 14 H(1) -0.00002 -0.07903 -0.02820 -0.02636 15 O(17) 0.01395 -8.45383 -3.01654 -2.81989 16 O(17) 0.02456 -14.88915 -5.31282 -4.96649 17 H(1) 0.00193 8.63398 3.08082 2.87999 18 H(1) 0.00074 3.31047 1.18126 1.10425 19 O(17) 0.01918 -11.62741 -4.14895 -3.87849 20 O(17) 0.05152 -31.23415 -11.14512 -10.41859 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001945 0.007131 -0.009076 2 Atom -0.001786 0.001211 0.000576 3 Atom -0.006567 0.012511 -0.005944 4 Atom 0.005949 -0.000658 -0.005290 5 Atom -0.229085 -0.287427 0.516512 6 Atom 0.012091 -0.094052 0.081962 7 Atom -0.012784 -0.023012 0.035796 8 Atom -0.002791 -0.002755 0.005545 9 Atom 0.010471 -0.023106 0.012634 10 Atom -0.001139 0.001455 -0.000316 11 Atom 0.001481 -0.002715 0.001234 12 Atom 0.001348 -0.001972 0.000624 13 Atom 0.002948 -0.002223 -0.000724 14 Atom 0.002110 -0.002169 0.000060 15 Atom -0.238210 -0.211653 0.449864 16 Atom -0.005817 0.001423 0.004393 17 Atom -0.003794 0.009435 -0.005640 18 Atom -0.001008 -0.001864 0.002872 19 Atom 0.120961 -0.052533 -0.068427 20 Atom 0.302098 -0.545679 0.243580 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.017796 0.009677 0.009812 2 Atom 0.005004 0.003474 0.003704 3 Atom 0.002614 0.000884 0.000250 4 Atom 0.008715 -0.001716 -0.001873 5 Atom 0.034547 0.242115 0.105422 6 Atom 0.042736 0.142102 0.049615 7 Atom 0.000970 -0.014409 0.011412 8 Atom -0.000747 -0.004181 -0.003801 9 Atom 0.009943 0.018441 0.005365 10 Atom 0.005031 -0.002468 -0.005472 11 Atom 0.000296 -0.002579 0.000072 12 Atom 0.000626 -0.002352 -0.000395 13 Atom 0.000833 -0.002377 -0.000507 14 Atom -0.001447 -0.002525 0.001157 15 Atom -0.000112 0.082828 -0.137850 16 Atom -0.008393 0.006475 0.020640 17 Atom -0.002527 0.002654 0.000605 18 Atom -0.004986 -0.005303 0.004993 19 Atom 0.270528 0.240445 0.131701 20 Atom 0.709907 1.234734 0.705127 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0148 -1.981 -0.707 -0.661 -0.5990 0.1330 0.7896 1 C(13) Bbb -0.0129 -1.732 -0.618 -0.578 -0.5087 0.6983 -0.5035 Bcc 0.0277 3.713 1.325 1.239 0.6184 0.7033 0.3506 Baa -0.0056 -2.988 -1.066 -0.997 0.8340 -0.5308 -0.1508 2 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 -0.1930 -0.5366 0.8215 Bcc 0.0083 4.407 1.573 1.470 0.5170 0.6560 0.5500 Baa -0.0074 -3.952 -1.410 -1.318 0.8588 -0.1064 -0.5011 3 H(1) Bbb -0.0055 -2.915 -1.040 -0.972 0.4944 -0.0839 0.8652 Bcc 0.0129 6.867 2.450 2.290 0.1342 0.9908 0.0195 Baa -0.0069 -3.693 -1.318 -1.232 -0.4777 0.7836 0.3973 4 H(1) Bbb -0.0054 -2.878 -1.027 -0.960 0.3341 -0.2562 0.9071 Bcc 0.0123 6.570 2.344 2.192 0.8125 0.5660 -0.1394 Baa -0.3042 -40.820 -14.566 -13.616 -0.6793 0.7260 0.1072 5 C(13) Bbb -0.2979 -39.971 -14.263 -13.333 0.6774 0.6765 -0.2890 Bcc 0.6021 80.791 28.828 26.949 0.2823 0.1237 0.9513 Baa -0.1091 -58.226 -20.776 -19.422 -0.3516 0.9360 0.0185 6 H(1) Bbb -0.0984 -52.512 -18.738 -17.516 0.7147 0.2811 -0.6404 Bcc 0.2075 110.738 39.514 36.938 0.6046 0.2120 0.7678 Baa -0.0264 -3.540 -1.263 -1.181 -0.3225 0.9150 -0.2427 7 C(13) Bbb -0.0152 -2.035 -0.726 -0.679 0.9129 0.3683 0.1756 Bcc 0.0415 5.575 1.989 1.860 -0.2501 0.1649 0.9541 Baa -0.0062 -3.324 -1.186 -1.109 0.6594 0.6148 0.4326 8 H(1) Bbb -0.0020 -1.081 -0.386 -0.361 -0.6795 0.7337 -0.0069 Bcc 0.0083 4.406 1.572 1.470 -0.3216 -0.2894 0.9016 Baa -0.0258 -3.466 -1.237 -1.156 -0.2592 0.9658 -0.0104 9 C(13) Bbb -0.0063 -0.844 -0.301 -0.281 -0.6799 -0.1748 0.7122 Bcc 0.0321 4.310 1.538 1.438 0.6860 0.1917 0.7019 Baa -0.0058 -3.112 -1.110 -1.038 -0.5131 0.7130 0.4778 10 H(1) Bbb -0.0032 -1.716 -0.612 -0.572 0.7150 0.0472 0.6976 Bcc 0.0090 4.827 1.723 1.610 0.4749 0.6995 -0.5340 Baa -0.0028 -0.371 -0.132 -0.124 -0.1309 0.9861 -0.1022 11 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 0.6768 0.1642 0.7176 Bcc 0.0039 0.529 0.189 0.177 0.7245 0.0247 -0.6889 Baa -0.0021 -1.113 -0.397 -0.371 -0.1992 0.9795 -0.0302 12 H(1) Bbb -0.0014 -0.735 -0.262 -0.245 0.6258 0.1509 0.7652 Bcc 0.0035 1.848 0.660 0.617 0.7541 0.1336 -0.6430 Baa -0.0024 -1.272 -0.454 -0.424 -0.0542 0.9741 0.2197 13 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 0.4591 -0.1711 0.8718 Bcc 0.0043 2.273 0.811 0.758 0.8867 0.1481 -0.4379 Baa -0.0027 -1.448 -0.517 -0.483 0.1488 0.9535 -0.2622 14 H(1) Bbb -0.0016 -0.865 -0.309 -0.289 0.5894 0.1274 0.7977 Bcc 0.0043 2.313 0.825 0.771 0.7940 -0.2732 -0.5430 Baa -0.2598 18.800 6.708 6.271 0.7840 -0.5858 -0.2053 15 O(17) Bbb -0.2267 16.407 5.854 5.473 0.6106 0.7873 0.0856 Bcc 0.4866 -35.207 -12.563 -11.744 0.1114 -0.1925 0.9749 Baa -0.0239 1.732 0.618 0.578 0.5037 0.6394 -0.5809 16 O(17) Bbb 0.0003 -0.022 -0.008 -0.007 0.8631 -0.3440 0.3697 Bcc 0.0236 -1.710 -0.610 -0.571 -0.0365 0.6876 0.7252 Baa -0.0078 -4.139 -1.477 -1.381 -0.6029 -0.1164 0.7893 17 H(1) Bbb -0.0021 -1.144 -0.408 -0.382 0.7772 0.1375 0.6140 Bcc 0.0099 5.283 1.885 1.762 -0.1800 0.9836 0.0076 Baa -0.0064 -3.437 -1.227 -1.147 0.6637 0.7476 -0.0229 18 H(1) Bbb -0.0041 -2.171 -0.775 -0.724 0.5271 -0.4458 0.7234 Bcc 0.0105 5.608 2.001 1.871 -0.5307 0.4922 0.6900 Baa -0.2671 19.327 6.896 6.447 0.6802 -0.5940 -0.4295 19 O(17) Bbb -0.1918 13.881 4.953 4.630 -0.0560 -0.6263 0.7776 Bcc 0.4589 -33.208 -11.849 -11.077 0.7309 0.5048 0.4593 Baa -0.9666 69.944 24.958 23.331 -0.4795 -0.4516 0.7524 20 O(17) Bbb -0.9482 68.609 24.481 22.886 -0.5761 0.8088 0.1183 Bcc 1.9148 -138.553 -49.439 -46.216 0.6620 0.3767 0.6480 --------------------------------------------------------------------------------- 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 ----1781.8754 -8.3999 -3.7194 -0.0007 0.0007 0.0010 Low frequencies --- 8.3538 80.0380 110.9105 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 50.3622235 70.6494008 11.1802725 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 -- -1781.8754 80.0251 110.8852 Red. masses -- 1.1254 4.3435 3.3490 Frc consts -- 2.1054 0.0164 0.0243 IR Inten -- 1064.6962 15.2503 2.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.08 -0.04 -0.16 0.17 -0.03 0.00 2 1 0.00 0.00 0.00 -0.08 0.08 -0.19 0.17 -0.08 0.01 3 1 0.00 0.00 0.00 -0.15 -0.12 -0.23 0.28 0.05 -0.01 4 1 -0.01 0.00 0.00 -0.10 -0.05 -0.18 0.18 -0.13 0.02 5 6 -0.03 0.00 -0.06 -0.01 -0.09 -0.03 0.02 0.06 -0.03 6 1 0.65 0.26 0.71 -0.02 -0.12 -0.02 0.00 0.11 -0.03 7 6 0.00 0.00 0.01 0.01 -0.10 -0.01 0.00 0.16 -0.06 8 1 -0.02 0.00 0.00 -0.01 -0.19 -0.07 0.00 0.32 0.05 9 6 0.00 0.00 0.01 -0.01 0.02 -0.07 0.07 -0.02 -0.01 10 1 0.01 0.00 -0.01 -0.02 0.03 -0.24 0.21 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 -0.08 0.00 0.04 -0.24 0.03 12 1 0.00 0.00 0.00 0.01 -0.25 -0.07 0.13 -0.29 0.01 13 1 0.00 0.00 0.00 -0.01 0.01 -0.06 0.10 -0.35 0.03 14 1 0.00 0.00 0.00 0.01 -0.09 0.17 -0.13 -0.28 0.09 15 8 0.01 -0.01 0.01 0.06 -0.03 0.06 -0.07 -0.02 -0.01 16 8 0.00 0.00 0.00 0.12 -0.06 0.24 -0.17 0.03 0.10 17 1 0.01 0.00 0.00 0.40 -0.35 0.24 -0.12 -0.06 0.11 18 1 -0.01 0.00 0.01 0.04 -0.12 0.08 -0.05 0.20 -0.25 19 8 0.03 -0.01 -0.02 -0.01 0.21 0.02 -0.04 -0.02 -0.01 20 8 -0.06 -0.01 -0.01 -0.09 0.18 -0.08 0.00 0.11 -0.04 4 5 6 A A A Frequencies -- 172.6048 201.4855 215.5291 Red. masses -- 4.1336 1.0881 1.1759 Frc consts -- 0.0726 0.0260 0.0322 IR Inten -- 5.0103 0.5857 2.8191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.23 0.01 0.00 -0.03 0.02 -0.02 0.02 2 1 0.07 0.23 -0.31 0.51 -0.27 -0.15 0.09 -0.09 0.01 3 1 -0.06 -0.10 -0.37 -0.15 0.09 0.49 0.01 0.01 0.10 4 1 -0.07 -0.15 -0.29 -0.31 0.17 -0.47 -0.02 0.00 -0.04 5 6 0.00 -0.03 0.09 -0.01 0.01 0.01 0.00 -0.01 0.00 6 1 0.04 -0.14 0.09 0.00 0.02 0.02 -0.02 -0.01 -0.01 7 6 -0.03 0.09 0.06 0.00 -0.01 0.03 -0.01 0.01 -0.01 8 1 -0.06 0.15 0.11 0.00 -0.05 0.01 -0.03 0.03 0.00 9 6 0.02 0.03 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 0.09 0.05 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 11 6 -0.03 -0.09 -0.02 -0.02 -0.01 -0.03 0.00 0.02 0.00 12 1 -0.06 -0.16 -0.05 -0.06 -0.03 -0.04 0.19 0.52 0.20 13 1 0.03 -0.12 -0.10 0.00 0.00 -0.07 0.03 -0.41 0.32 14 1 -0.12 -0.11 0.04 -0.02 -0.01 -0.01 -0.21 0.01 -0.51 15 8 -0.02 -0.02 0.28 -0.01 0.01 -0.02 0.01 0.00 0.04 16 8 -0.03 -0.03 -0.23 -0.02 0.01 0.02 0.05 -0.02 -0.01 17 1 0.15 0.26 -0.32 -0.06 0.01 0.03 0.19 -0.06 -0.03 18 1 -0.03 0.11 -0.03 0.00 -0.03 0.07 -0.02 0.02 -0.04 19 8 0.05 0.06 0.04 0.02 0.00 0.00 -0.04 -0.01 -0.01 20 8 0.03 0.00 0.04 0.02 0.00 0.01 -0.02 0.05 -0.02 7 8 9 A A A Frequencies -- 231.2377 265.0749 295.7086 Red. masses -- 2.3303 3.2471 4.0829 Frc consts -- 0.0734 0.1344 0.2104 IR Inten -- 4.0268 4.4788 0.4302 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.11 0.05 0.02 -0.04 0.01 0.10 2 1 0.22 -0.26 0.07 -0.02 -0.01 0.01 -0.04 -0.18 0.14 3 1 0.16 0.05 0.26 -0.25 0.00 0.19 -0.08 0.04 0.28 4 1 0.04 -0.05 -0.01 -0.17 0.24 -0.08 -0.04 0.18 0.09 5 6 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.00 -0.01 -0.06 6 1 -0.06 -0.03 -0.05 0.03 -0.03 -0.04 0.00 -0.16 -0.13 7 6 -0.05 0.09 -0.07 0.01 -0.06 -0.08 -0.01 0.04 -0.07 8 1 -0.08 0.21 0.01 -0.01 -0.06 -0.08 -0.03 -0.01 -0.10 9 6 -0.05 0.02 -0.01 0.03 -0.07 -0.07 -0.02 0.14 -0.09 10 1 -0.03 0.02 0.04 -0.02 -0.08 -0.05 0.01 0.16 -0.25 11 6 -0.03 0.03 0.03 0.19 0.07 0.16 0.04 -0.11 0.11 12 1 -0.14 -0.29 -0.09 0.36 0.00 0.13 0.37 -0.09 0.11 13 1 -0.08 0.32 -0.14 -0.01 0.25 0.32 0.03 -0.32 0.31 14 1 0.12 0.04 0.35 0.39 0.10 0.28 -0.21 -0.15 0.15 15 8 0.02 0.03 0.08 -0.02 -0.02 0.15 0.00 0.01 0.03 16 8 0.15 -0.04 -0.04 -0.13 0.03 -0.01 0.00 0.00 -0.01 17 1 0.40 -0.09 -0.07 0.18 0.00 -0.07 -0.05 0.05 -0.01 18 1 -0.04 0.13 -0.21 -0.04 -0.08 -0.08 0.04 0.04 -0.03 19 8 -0.11 -0.05 -0.04 -0.02 -0.08 -0.08 0.08 0.24 -0.06 20 8 -0.08 -0.01 -0.02 0.04 0.06 -0.10 -0.06 -0.28 0.01 10 11 12 A A A Frequencies -- 323.7737 351.5704 385.3936 Red. masses -- 1.2692 2.7720 3.0347 Frc consts -- 0.0784 0.2019 0.2656 IR Inten -- 120.3577 15.0132 2.2642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.17 0.02 0.03 -0.05 0.05 0.07 2 1 -0.06 0.00 0.03 -0.17 0.04 0.02 -0.14 -0.07 0.12 3 1 -0.06 0.01 0.03 -0.36 -0.08 0.11 -0.21 -0.01 0.21 4 1 -0.02 0.07 0.03 -0.20 0.24 -0.03 -0.01 0.35 0.09 5 6 -0.02 0.01 -0.02 -0.03 -0.05 0.01 0.12 -0.05 -0.09 6 1 -0.01 -0.03 -0.02 0.04 0.03 0.04 -0.04 -0.16 -0.17 7 6 0.02 0.03 0.02 -0.03 0.18 -0.01 0.13 0.02 -0.05 8 1 0.04 0.07 0.04 -0.12 0.46 0.19 0.19 0.12 0.00 9 6 0.03 0.00 0.04 0.05 0.05 0.04 0.08 -0.02 0.07 10 1 0.06 0.01 0.04 0.12 0.05 0.11 0.08 -0.02 0.07 11 6 0.00 0.00 -0.03 0.03 0.00 0.02 -0.01 0.00 -0.13 12 1 -0.08 0.00 -0.03 0.03 -0.03 0.00 -0.28 0.04 -0.12 13 1 0.04 0.01 -0.09 0.05 0.01 -0.01 0.14 -0.01 -0.34 14 1 0.00 0.00 -0.04 0.01 0.00 0.06 -0.01 0.01 -0.25 15 8 -0.02 -0.01 -0.04 -0.03 -0.09 -0.08 0.09 -0.04 0.10 16 8 -0.07 0.01 -0.02 0.09 -0.17 0.01 -0.06 0.03 0.00 17 1 0.83 -0.47 -0.10 -0.29 -0.04 0.05 -0.27 0.22 0.00 18 1 0.02 0.04 -0.01 -0.02 0.28 -0.35 0.15 0.05 -0.15 19 8 0.04 0.00 0.04 0.04 -0.02 0.00 -0.04 0.00 0.11 20 8 0.01 -0.03 0.01 0.07 0.06 0.00 -0.17 -0.01 -0.07 13 14 15 A A A Frequencies -- 450.3647 483.5756 536.9009 Red. masses -- 4.6401 2.7868 4.2315 Frc consts -- 0.5545 0.3840 0.7187 IR Inten -- 0.2331 7.8277 4.8011 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.01 0.00 0.03 0.02 0.07 0.17 0.00 2 1 0.01 0.31 -0.05 -0.02 0.07 0.02 0.16 0.37 -0.08 3 1 -0.25 -0.08 -0.03 -0.01 0.01 -0.01 0.02 0.09 -0.10 4 1 -0.02 0.34 -0.08 0.00 0.02 0.03 0.01 0.10 -0.09 5 6 0.22 -0.04 0.05 -0.02 0.04 0.06 0.03 0.11 0.12 6 1 0.10 0.05 0.18 -0.09 -0.01 0.02 -0.07 0.13 0.14 7 6 0.05 -0.01 -0.08 0.08 0.05 0.17 -0.03 -0.01 -0.03 8 1 -0.11 -0.07 -0.09 0.07 -0.40 -0.11 -0.13 -0.02 -0.01 9 6 -0.13 0.12 -0.04 0.08 0.19 0.01 0.06 -0.08 -0.14 10 1 -0.15 0.10 0.01 0.19 0.19 0.13 0.12 -0.06 -0.30 11 6 -0.17 -0.03 0.06 0.04 -0.01 -0.02 0.20 0.00 -0.14 12 1 -0.03 -0.11 0.03 0.08 -0.11 -0.06 0.13 0.10 -0.10 13 1 -0.11 -0.17 0.09 0.15 -0.13 -0.10 0.12 0.13 -0.12 14 1 -0.38 -0.07 0.15 -0.16 -0.05 0.07 0.42 0.04 -0.24 15 8 0.20 -0.13 -0.04 -0.05 -0.02 0.01 -0.07 -0.05 -0.01 16 8 -0.09 0.01 0.00 0.02 -0.07 0.00 0.02 -0.14 0.00 17 1 0.19 -0.13 -0.03 0.01 -0.06 0.00 0.00 -0.13 0.00 18 1 0.19 0.02 -0.04 0.24 -0.05 0.64 -0.19 -0.05 -0.04 19 8 -0.14 -0.05 -0.12 -0.09 -0.08 -0.11 -0.13 0.06 0.02 20 8 0.08 0.04 0.17 -0.05 -0.02 -0.11 -0.12 -0.05 0.20 16 17 18 A A A Frequencies -- 553.0358 617.5740 863.3138 Red. masses -- 3.9219 4.6610 2.2354 Frc consts -- 0.7067 1.0474 0.9816 IR Inten -- 8.1099 6.5159 0.8284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.17 0.02 -0.14 -0.22 -0.02 0.00 0.00 -0.05 2 1 0.04 0.00 -0.05 -0.24 -0.46 0.06 -0.19 -0.28 0.08 3 1 -0.08 -0.22 -0.06 -0.05 -0.12 0.08 0.03 0.09 0.11 4 1 -0.14 -0.29 -0.05 -0.06 -0.18 0.08 0.13 0.17 0.11 5 6 0.01 -0.12 0.22 -0.08 -0.07 -0.16 0.00 0.00 -0.09 6 1 -0.06 -0.17 0.22 0.02 0.13 0.03 -0.05 -0.06 0.01 7 6 -0.06 0.04 0.13 0.07 0.01 -0.11 0.05 0.07 0.18 8 1 -0.41 0.26 0.34 0.15 -0.20 -0.26 0.23 0.15 0.20 9 6 0.05 0.02 -0.06 0.08 0.11 -0.02 -0.02 -0.12 0.00 10 1 0.12 0.04 -0.09 0.14 0.12 0.00 0.19 -0.05 -0.24 11 6 0.11 0.00 -0.05 0.13 -0.01 -0.08 -0.05 -0.06 0.02 12 1 0.14 0.01 -0.05 0.08 -0.04 -0.10 -0.18 0.21 0.13 13 1 0.08 0.03 -0.02 0.23 -0.08 -0.18 -0.29 0.25 0.12 14 1 0.16 0.01 -0.05 0.01 -0.03 -0.08 0.41 0.03 -0.17 15 8 0.16 0.01 -0.10 -0.05 0.07 0.04 0.04 0.00 0.01 16 8 -0.04 0.19 -0.01 0.01 0.08 0.00 -0.01 -0.02 0.00 17 1 0.06 0.08 -0.01 -0.01 0.10 0.00 -0.02 0.03 -0.01 18 1 -0.04 0.15 -0.23 0.22 -0.02 0.14 -0.01 0.07 0.13 19 8 -0.06 0.01 -0.04 -0.11 -0.03 -0.02 -0.07 0.07 -0.11 20 8 -0.08 -0.04 -0.04 0.08 0.06 0.29 0.05 -0.01 0.02 19 20 21 A A A Frequencies -- 867.2152 914.2083 923.3513 Red. masses -- 2.5953 1.6230 2.1722 Frc consts -- 1.1500 0.7992 1.0911 IR Inten -- 7.8373 2.6773 3.3923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.05 0.01 0.06 -0.05 -0.02 0.07 -0.02 2 1 0.13 0.25 -0.06 -0.09 -0.22 0.05 0.06 -0.14 0.00 3 1 -0.12 -0.18 -0.10 0.16 0.22 0.08 0.26 0.29 0.01 4 1 -0.13 -0.12 -0.11 0.13 0.09 0.10 0.01 -0.16 0.04 5 6 0.02 -0.01 0.09 -0.03 -0.03 -0.06 -0.05 0.00 -0.03 6 1 0.02 0.18 0.08 -0.05 -0.03 -0.01 0.01 -0.01 0.00 7 6 0.22 -0.12 -0.02 0.03 -0.10 0.12 -0.12 -0.09 -0.03 8 1 0.21 0.32 0.26 -0.05 0.28 0.38 -0.21 0.01 0.06 9 6 0.03 -0.02 0.03 -0.04 0.04 -0.03 0.06 0.03 0.14 10 1 -0.12 -0.02 -0.13 -0.28 0.00 0.03 -0.02 0.04 0.04 11 6 -0.04 0.01 0.06 0.04 0.05 -0.08 0.08 0.00 0.09 12 1 -0.29 0.03 0.07 0.40 -0.18 -0.16 -0.47 0.04 0.10 13 1 0.10 -0.04 -0.13 0.05 -0.17 0.08 0.43 -0.09 -0.37 14 1 -0.14 0.00 -0.06 -0.24 -0.02 0.20 -0.09 -0.01 -0.19 15 8 -0.16 0.05 0.00 0.00 0.02 0.01 0.09 0.00 0.01 16 8 0.04 0.02 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 17 1 0.03 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 18 1 0.19 0.01 -0.48 0.00 0.02 -0.33 -0.15 -0.06 -0.14 19 8 -0.06 0.05 -0.10 0.00 -0.03 0.01 -0.06 0.06 -0.07 20 8 0.02 -0.03 -0.02 0.00 0.01 0.02 0.05 -0.02 -0.02 22 23 24 A A A Frequencies -- 956.1525 1033.5697 1052.6743 Red. masses -- 2.2569 3.5295 2.0297 Frc consts -- 1.2157 2.2215 1.3252 IR Inten -- 18.8387 1.0355 6.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 -0.03 0.07 -0.14 0.03 -0.02 -0.03 0.06 2 1 -0.19 0.14 0.05 -0.10 0.24 0.00 0.14 0.22 -0.05 3 1 -0.35 -0.33 0.07 -0.44 -0.55 -0.05 -0.06 -0.12 -0.10 4 1 0.21 0.64 0.01 -0.02 0.27 -0.12 -0.15 -0.15 -0.10 5 6 0.07 -0.10 -0.06 0.05 0.04 -0.03 -0.01 0.06 -0.04 6 1 0.05 -0.02 0.01 0.01 0.14 -0.05 0.02 0.06 -0.06 7 6 -0.13 -0.04 0.05 -0.04 0.01 0.03 -0.02 0.06 0.03 8 1 -0.28 -0.06 0.07 0.12 0.03 0.01 0.55 0.12 -0.06 9 6 0.00 0.02 0.05 -0.02 -0.03 0.03 -0.11 -0.08 0.10 10 1 -0.01 0.02 0.04 -0.17 -0.05 0.03 -0.40 -0.12 0.14 11 6 0.05 -0.01 0.01 0.03 0.02 -0.01 0.09 0.03 -0.07 12 1 -0.09 0.01 0.02 0.04 -0.07 -0.05 0.26 -0.15 -0.14 13 1 0.14 -0.02 -0.11 0.13 -0.09 -0.05 0.17 -0.16 -0.04 14 1 0.02 -0.01 -0.07 -0.12 -0.01 0.04 -0.08 -0.02 0.07 15 8 -0.13 -0.03 -0.01 0.10 0.27 -0.01 0.02 -0.11 0.01 16 8 0.06 0.10 0.00 -0.12 -0.20 0.01 0.03 0.06 0.00 17 1 0.01 0.00 0.02 0.02 0.04 -0.06 0.00 -0.01 0.02 18 1 -0.10 -0.02 0.04 -0.19 -0.04 0.06 -0.20 -0.03 0.18 19 8 -0.02 0.01 -0.01 0.00 0.01 -0.02 -0.06 0.06 -0.03 20 8 0.02 0.00 -0.01 0.00 -0.01 0.00 0.04 -0.02 -0.03 25 26 27 A A A Frequencies -- 1075.9832 1079.4501 1133.8394 Red. masses -- 2.0071 4.3934 2.3410 Frc consts -- 1.3691 3.0162 1.7732 IR Inten -- 9.3770 12.5845 26.9110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.08 0.01 0.03 0.10 -0.01 -0.05 0.05 2 1 -0.27 -0.33 0.07 0.31 0.43 -0.09 0.07 0.17 -0.03 3 1 -0.05 0.02 0.17 0.02 -0.08 -0.19 -0.08 -0.16 -0.11 4 1 0.16 0.17 0.13 -0.19 -0.16 -0.16 -0.14 -0.11 -0.11 5 6 0.02 0.09 0.10 -0.02 -0.05 -0.13 0.00 0.09 -0.12 6 1 -0.09 -0.16 0.09 -0.23 0.06 -0.42 0.01 0.35 -0.23 7 6 0.04 0.06 -0.01 -0.06 -0.05 0.06 -0.04 -0.03 0.08 8 1 0.11 -0.02 -0.07 -0.01 0.07 0.12 -0.05 0.06 0.14 9 6 0.02 -0.09 -0.06 0.01 0.02 0.11 0.18 0.01 -0.12 10 1 -0.23 -0.12 -0.07 0.15 0.04 0.11 0.24 0.04 -0.34 11 6 0.01 0.07 0.07 0.00 -0.03 -0.01 -0.08 0.08 0.05 12 1 -0.23 -0.12 0.00 0.03 0.06 0.03 -0.11 -0.03 0.01 13 1 0.29 -0.16 -0.17 -0.10 0.05 0.08 -0.03 -0.03 0.05 14 1 -0.39 0.00 0.04 0.15 -0.01 0.01 -0.35 0.03 0.16 15 8 -0.01 -0.04 -0.01 0.02 -0.02 0.02 0.03 -0.07 0.03 16 8 0.02 0.02 0.00 0.01 0.02 0.00 0.01 0.02 0.00 17 1 -0.01 -0.02 0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 18 1 -0.33 -0.08 0.12 0.09 0.03 -0.06 -0.45 -0.10 -0.05 19 8 0.09 -0.02 -0.08 0.22 -0.06 -0.24 -0.04 -0.02 0.05 20 8 -0.09 0.03 0.05 -0.21 0.09 0.16 0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1183.6832 1201.8533 1231.3493 Red. masses -- 2.3882 2.3593 1.4778 Frc consts -- 1.9715 2.0078 1.3201 IR Inten -- 25.0158 23.6253 4.1005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.06 -0.03 -0.09 -0.05 0.06 0.00 0.00 2 1 -0.16 -0.20 0.04 -0.22 -0.20 0.04 -0.04 0.13 0.01 3 1 -0.05 0.00 0.11 -0.13 -0.11 0.09 -0.07 -0.07 0.04 4 1 0.10 0.07 0.08 0.02 0.00 0.03 0.04 0.17 -0.03 5 6 0.04 0.07 0.09 0.06 0.21 0.03 -0.12 0.01 0.03 6 1 0.00 0.03 0.09 -0.02 0.56 -0.17 0.00 -0.49 0.18 7 6 -0.04 -0.08 -0.09 0.01 -0.08 0.00 -0.04 -0.06 -0.03 8 1 0.06 0.01 -0.05 -0.10 0.11 0.14 0.67 0.20 -0.02 9 6 0.16 -0.02 0.18 -0.10 0.15 0.02 0.02 0.11 -0.03 10 1 0.34 0.00 0.26 -0.20 0.14 0.03 0.07 0.14 -0.19 11 6 -0.09 0.03 -0.10 0.04 -0.11 0.00 -0.01 -0.03 0.01 12 1 0.39 -0.01 -0.10 -0.04 0.16 0.09 -0.03 0.09 0.05 13 1 -0.34 -0.02 0.33 -0.06 0.17 -0.08 -0.04 0.09 -0.04 14 1 0.02 0.02 0.32 0.39 -0.03 -0.22 0.09 0.00 -0.06 15 8 -0.01 -0.01 -0.01 0.02 -0.06 0.02 0.03 -0.01 -0.01 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 17 1 0.00 -0.02 0.00 0.03 -0.01 0.00 -0.04 -0.04 0.01 18 1 -0.25 -0.14 -0.08 -0.11 -0.06 -0.15 -0.15 -0.06 -0.11 19 8 -0.04 0.06 -0.07 0.04 -0.04 0.02 0.01 -0.04 0.02 20 8 -0.01 -0.01 0.00 -0.02 -0.01 -0.02 0.00 0.02 0.01 31 32 33 A A A Frequencies -- 1261.9635 1294.0558 1337.4807 Red. masses -- 1.6885 1.7713 1.5312 Frc consts -- 1.5843 1.7476 1.6138 IR Inten -- 30.2054 79.8041 5.4836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 -0.06 0.04 -0.03 -0.02 -0.02 0.00 2 1 0.15 -0.11 -0.02 0.12 -0.16 -0.04 -0.03 -0.11 0.03 3 1 0.04 0.01 -0.12 0.11 0.17 0.02 -0.08 -0.08 -0.03 4 1 -0.11 -0.30 0.00 0.08 -0.11 0.15 -0.05 -0.11 -0.02 5 6 0.19 0.03 -0.07 0.14 -0.13 0.06 0.08 0.12 -0.02 6 1 0.09 -0.66 0.20 0.09 0.51 -0.14 0.04 -0.24 0.10 7 6 0.00 0.00 0.03 -0.12 0.00 0.01 -0.10 -0.07 0.02 8 1 -0.12 -0.01 0.05 0.63 0.17 -0.04 0.13 0.12 0.09 9 6 0.01 0.05 0.02 0.01 0.03 -0.01 -0.07 -0.04 -0.03 10 1 -0.22 0.03 -0.08 0.02 0.06 -0.25 0.58 0.03 0.09 11 6 0.00 -0.03 -0.01 0.00 0.01 0.01 0.01 0.05 0.02 12 1 0.01 0.06 0.03 0.00 0.01 0.01 0.01 -0.13 -0.05 13 1 -0.06 0.06 0.01 0.03 0.01 -0.04 0.15 -0.11 -0.06 14 1 0.10 -0.01 -0.03 -0.03 0.00 -0.01 -0.09 0.03 -0.03 15 8 -0.07 0.04 -0.01 -0.04 0.04 -0.01 -0.02 -0.01 0.00 16 8 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 17 1 -0.05 -0.11 0.02 0.07 0.06 -0.02 -0.05 -0.07 0.02 18 1 -0.42 -0.11 0.04 -0.03 -0.01 0.13 0.60 0.14 -0.04 19 8 -0.01 -0.02 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 20 8 0.01 0.02 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1369.9720 1390.4691 1415.1618 Red. masses -- 1.2247 1.3405 1.2940 Frc consts -- 1.3543 1.5271 1.5269 IR Inten -- 12.0933 8.2793 3.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.08 -0.13 -0.01 2 1 0.03 0.00 -0.01 0.02 0.01 -0.01 0.19 0.48 -0.21 3 1 0.01 0.01 -0.01 0.02 0.02 0.00 0.45 0.34 0.14 4 1 0.00 -0.02 0.01 0.01 -0.01 0.01 0.11 0.49 0.17 5 6 0.01 -0.02 -0.01 0.00 -0.05 0.00 0.03 0.03 -0.01 6 1 0.02 0.04 0.00 -0.02 0.06 -0.03 0.02 -0.04 0.03 7 6 -0.01 -0.02 0.02 0.09 0.00 0.00 -0.01 -0.01 0.01 8 1 0.18 0.02 0.00 -0.04 -0.05 0.00 -0.02 -0.02 0.00 9 6 0.02 0.01 -0.12 -0.13 0.01 0.02 0.00 0.00 0.00 10 1 0.04 -0.10 0.91 0.67 0.12 0.01 0.01 0.00 0.02 11 6 0.02 -0.03 0.02 -0.01 0.03 0.02 -0.02 0.00 0.01 12 1 -0.15 0.05 0.05 0.18 -0.16 -0.07 0.06 -0.03 -0.01 13 1 -0.09 0.14 0.02 0.17 -0.07 -0.15 0.04 -0.02 -0.05 14 1 -0.08 -0.04 -0.06 0.07 0.05 -0.14 0.05 0.02 -0.04 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 -0.01 0.00 0.02 0.07 -0.01 -0.06 -0.11 0.02 18 1 -0.17 -0.04 -0.06 -0.56 -0.16 -0.06 0.03 0.01 -0.03 19 8 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1423.2725 1441.3031 1460.4798 Red. masses -- 1.3667 1.1179 1.0922 Frc consts -- 1.6311 1.3683 1.3726 IR Inten -- 15.5133 42.5612 4.1977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 2 1 -0.03 -0.06 0.03 0.04 0.01 -0.02 0.01 0.08 -0.02 3 1 -0.05 -0.04 -0.03 0.06 0.01 -0.06 -0.02 0.01 0.08 4 1 -0.02 -0.05 -0.03 -0.01 0.09 0.00 0.03 -0.03 0.04 5 6 -0.01 0.00 0.00 0.01 0.02 -0.01 -0.02 -0.01 0.00 6 1 0.00 0.00 0.00 -0.04 -0.11 0.08 0.06 -0.03 -0.06 7 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 -0.08 8 1 0.00 0.03 0.01 -0.01 0.03 0.02 -0.17 0.55 0.35 9 6 0.08 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 10 1 -0.22 -0.07 0.13 -0.03 -0.01 0.02 0.01 0.00 0.05 11 6 -0.14 0.01 0.08 0.00 0.00 0.00 0.01 0.00 0.00 12 1 0.55 -0.18 -0.02 0.00 0.01 0.00 -0.05 -0.09 -0.03 13 1 0.26 -0.11 -0.41 0.00 0.00 0.00 -0.04 0.01 0.07 14 1 0.43 0.12 -0.30 0.01 0.00 0.00 -0.01 0.00 -0.08 15 8 0.00 0.00 0.00 -0.02 -0.03 -0.04 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.03 0.05 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.43 0.86 -0.17 -0.02 -0.02 0.01 18 1 0.08 0.02 0.04 0.03 0.00 0.03 0.02 -0.22 0.66 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1485.9312 1491.3173 1496.4331 Red. masses -- 1.0481 1.0439 1.0538 Frc consts -- 1.3635 1.3679 1.3904 IR Inten -- 3.4422 5.7445 2.4907 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.03 0.02 -0.03 2 1 -0.27 0.44 -0.02 0.02 0.03 -0.02 0.55 -0.04 -0.20 3 1 -0.16 0.14 0.66 -0.03 0.00 0.04 -0.36 -0.21 0.07 4 1 0.04 -0.47 0.04 0.03 -0.03 0.04 0.40 -0.09 0.54 5 6 0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.03 0.02 -0.01 6 1 0.05 -0.04 -0.03 0.00 -0.01 -0.01 0.00 -0.03 -0.01 7 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 8 1 0.01 -0.06 -0.03 -0.04 0.07 0.05 -0.03 -0.04 -0.02 9 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.09 -0.01 0.01 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.00 0.00 0.00 12 1 0.00 -0.03 -0.01 0.23 0.61 0.23 -0.02 -0.03 -0.01 13 1 -0.01 0.01 0.01 0.19 0.09 -0.42 0.00 -0.03 0.03 14 1 -0.01 0.00 -0.03 -0.09 -0.06 0.50 0.03 0.01 -0.02 15 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 0.08 -0.02 -0.01 0.00 0.00 0.00 0.02 0.00 18 1 0.01 0.03 -0.07 0.01 -0.03 0.09 0.02 0.02 -0.06 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 -- 1506.7321 1609.9983 3043.6089 Red. masses -- 1.0512 1.0599 1.0413 Frc consts -- 1.4060 1.6186 5.6836 IR Inten -- 6.4004 11.7152 16.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.04 -0.03 2 1 0.02 -0.01 -0.01 -0.01 -0.05 0.01 0.26 0.15 0.76 3 1 -0.01 -0.01 -0.01 0.02 0.00 -0.03 -0.24 0.30 -0.13 4 1 0.02 0.01 0.02 0.00 0.05 -0.01 0.31 -0.03 -0.25 5 6 0.00 0.01 0.00 -0.02 0.01 0.05 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.77 -0.20 -0.60 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 8 1 -0.03 -0.02 -0.01 -0.01 -0.05 -0.01 -0.01 0.03 -0.04 9 6 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.35 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.19 0.61 -0.19 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.52 -0.08 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 18 1 0.05 0.01 -0.01 0.00 0.02 -0.05 0.01 -0.06 -0.01 19 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3058.4769 3061.5744 3080.6077 Red. masses -- 1.0382 1.0565 1.0845 Frc consts -- 5.7220 5.8344 6.0637 IR Inten -- 9.3061 17.2128 12.9321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 -0.02 0.02 0.01 0.06 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 1 -0.01 0.00 0.01 0.03 0.00 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.01 0.02 0.00 -0.02 -0.06 0.00 0.01 -0.01 8 1 -0.04 0.13 -0.19 0.12 -0.35 0.53 0.04 -0.12 0.18 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.08 -0.01 10 1 0.00 0.00 0.00 0.02 -0.12 -0.01 -0.14 0.94 0.11 11 6 0.04 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.00 12 1 0.01 -0.20 0.49 0.00 -0.07 0.16 0.01 -0.03 0.09 13 1 -0.35 -0.21 -0.24 -0.13 -0.07 -0.09 -0.07 -0.04 -0.05 14 1 -0.09 0.61 0.03 -0.04 0.23 0.01 0.01 -0.09 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.21 -0.06 -0.17 0.63 0.17 0.02 -0.05 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3119.6867 3123.9909 3136.9075 Red. masses -- 1.1051 1.0943 1.1017 Frc consts -- 6.3367 6.2923 6.3874 IR Inten -- 5.6827 9.1554 22.5267 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.03 -0.08 0.00 0.00 0.00 2 1 -0.03 -0.02 -0.08 0.18 0.11 0.51 0.00 0.00 0.01 3 1 -0.07 0.09 -0.03 0.34 -0.44 0.16 -0.01 0.01 0.00 4 1 0.04 0.00 -0.03 -0.46 0.04 0.34 -0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.08 -0.03 0.00 0.01 0.00 0.00 0.01 -0.01 8 1 0.12 -0.35 0.55 0.02 -0.05 0.08 0.02 -0.06 0.10 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.02 -0.16 -0.02 0.00 -0.02 0.00 0.03 -0.17 -0.02 11 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.08 -0.04 12 1 0.00 0.04 -0.11 0.00 0.01 -0.02 0.01 -0.24 0.63 13 1 0.05 0.02 0.04 0.01 0.00 0.01 -0.10 -0.04 -0.08 14 1 -0.02 0.15 0.01 0.00 0.03 0.00 0.11 -0.67 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.63 -0.18 0.02 -0.10 -0.03 0.03 -0.11 -0.03 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 -- 3147.2770 3154.8476 3772.0029 Red. masses -- 1.1027 1.1031 1.0681 Frc consts -- 6.4357 6.4690 8.9540 IR Inten -- 14.5434 8.9112 28.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.05 0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.00 0.40 -0.53 0.22 0.00 0.00 0.00 4 1 0.01 0.00 -0.01 0.56 -0.04 -0.44 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.07 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.05 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.18 0.42 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.64 0.36 0.42 -0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.05 0.25 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.06 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.15 0.97 18 1 -0.01 0.03 0.01 0.01 -0.05 -0.01 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 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 831.997381593.332631658.21667 X 0.99792 0.05340 -0.03614 Y -0.04653 0.98441 0.16959 Z 0.04464 -0.16756 0.98485 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10410 0.05436 0.05223 Rotational constants (GHZ): 2.16917 1.13268 1.08836 1 imaginary frequencies ignored. Zero-point vibrational energy 421533.7 (Joules/Mol) 100.74897 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.14 159.54 248.34 289.89 310.10 (Kelvin) 332.70 381.38 425.46 465.84 505.83 554.49 647.97 695.76 772.48 795.69 888.55 1242.11 1247.73 1315.34 1328.49 1375.69 1487.07 1514.56 1548.10 1553.09 1631.34 1703.05 1729.20 1771.63 1815.68 1861.86 1924.33 1971.08 2000.57 2036.10 2047.77 2073.71 2101.30 2137.92 2145.67 2153.03 2167.85 2316.43 4379.07 4400.46 4404.92 4432.30 4488.53 4494.72 4513.30 4528.22 4539.12 5427.06 Zero-point correction= 0.160554 (Hartree/Particle) Thermal correction to Energy= 0.170644 Thermal correction to Enthalpy= 0.171588 Thermal correction to Gibbs Free Energy= 0.125184 Sum of electronic and zero-point Energies= -497.669054 Sum of electronic and thermal Energies= -497.658964 Sum of electronic and thermal Enthalpies= -497.658020 Sum of electronic and thermal Free Energies= -497.704424 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.081 37.258 97.667 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.176 Vibrational 105.303 31.296 26.500 Vibration 1 0.600 1.963 3.890 Vibration 2 0.607 1.940 3.253 Vibration 3 0.626 1.876 2.407 Vibration 4 0.638 1.838 2.119 Vibration 5 0.645 1.817 1.996 Vibration 6 0.653 1.793 1.869 Vibration 7 0.671 1.737 1.628 Vibration 8 0.690 1.682 1.441 Vibration 9 0.708 1.628 1.291 Vibration 10 0.728 1.572 1.159 Vibration 11 0.754 1.501 1.018 Vibration 12 0.809 1.360 0.795 Vibration 13 0.840 1.286 0.700 Vibration 14 0.892 1.168 0.572 Vibration 15 0.908 1.133 0.538 Vibration 16 0.977 0.995 0.420 Q Log10(Q) Ln(Q) Total Bot 0.262838D-57 -57.580312 -132.583569 Total V=0 0.185828D+17 16.269111 37.461012 Vib (Bot) 0.401332D-71 -71.396497 -164.396509 Vib (Bot) 1 0.257348D+01 0.410520 0.945258 Vib (Bot) 2 0.184671D+01 0.266399 0.613407 Vib (Bot) 3 0.116656D+01 0.066906 0.154058 Vib (Bot) 4 0.989062D+00 -0.004776 -0.010998 Vib (Bot) 5 0.919464D+00 -0.036465 -0.083965 Vib (Bot) 6 0.851295D+00 -0.069920 -0.160996 Vib (Bot) 7 0.730900D+00 -0.136142 -0.313479 Vib (Bot) 8 0.644667D+00 -0.190664 -0.439021 Vib (Bot) 9 0.579283D+00 -0.237109 -0.545963 Vib (Bot) 10 0.524251D+00 -0.280460 -0.645784 Vib (Bot) 11 0.467368D+00 -0.330341 -0.760637 Vib (Bot) 12 0.380662D+00 -0.419461 -0.965844 Vib (Bot) 13 0.344792D+00 -0.462443 -1.064814 Vib (Bot) 14 0.295956D+00 -0.528773 -1.217545 Vib (Bot) 15 0.282938D+00 -0.548309 -1.262527 Vib (Bot) 16 0.237405D+00 -0.624511 -1.437989 Vib (V=0) 0.283744D+03 2.452927 5.648073 Vib (V=0) 1 0.312160D+01 0.494377 1.138346 Vib (V=0) 2 0.241320D+01 0.382594 0.880955 Vib (V=0) 3 0.176920D+01 0.247776 0.570525 Vib (V=0) 4 0.160826D+01 0.206357 0.475154 Vib (V=0) 5 0.154662D+01 0.189384 0.436072 Vib (V=0) 6 0.148727D+01 0.172390 0.396943 Vib (V=0) 7 0.138556D+01 0.141625 0.326103 Vib (V=0) 8 0.131584D+01 0.119203 0.274476 Vib (V=0) 9 0.126522D+01 0.102168 0.235250 Vib (V=0) 10 0.122446D+01 0.087944 0.202498 Vib (V=0) 11 0.118442D+01 0.073506 0.169255 Vib (V=0) 12 0.112841D+01 0.052468 0.120812 Vib (V=0) 13 0.110736D+01 0.044287 0.101975 Vib (V=0) 14 0.108102D+01 0.033836 0.077909 Vib (V=0) 15 0.107450D+01 0.031208 0.071858 Vib (V=0) 16 0.105350D+01 0.022634 0.052117 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.530739D+06 5.724881 13.182026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001626 -0.000000705 0.000002804 2 1 0.000002003 -0.000002518 0.000001268 3 1 0.000001894 -0.000000632 0.000001013 4 1 0.000001598 -0.000002796 0.000000216 5 6 0.000005373 0.000001922 -0.000007647 6 1 -0.000000394 -0.000004317 0.000011446 7 6 -0.000002516 0.000002730 -0.000003707 8 1 0.000000864 -0.000002423 -0.000001199 9 6 0.000000781 0.000002311 -0.000000032 10 1 -0.000003164 0.000000827 -0.000002193 11 6 -0.000000508 0.000002226 -0.000000161 12 1 -0.000000225 0.000001811 0.000001261 13 1 -0.000001016 0.000002267 0.000000515 14 1 0.000000301 0.000002305 0.000000570 15 8 -0.000004766 0.000000626 -0.000005822 16 8 0.000000256 -0.000008886 0.000002430 17 1 -0.000002815 0.000000576 -0.000003073 18 1 0.000000757 -0.000000745 0.000001736 19 8 -0.000003268 0.000000612 0.000004270 20 8 0.000003219 0.000004808 -0.000003695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011446 RMS 0.000003159 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031012 RMS 0.000005902 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 --- -0.14497 0.00222 0.00300 0.00455 0.00601 Eigenvalues --- 0.01133 0.02880 0.03200 0.03814 0.04187 Eigenvalues --- 0.04347 0.04484 0.04497 0.04639 0.05628 Eigenvalues --- 0.05726 0.06253 0.07140 0.07609 0.11443 Eigenvalues --- 0.11902 0.12403 0.12535 0.13410 0.14409 Eigenvalues --- 0.14919 0.15589 0.18052 0.18981 0.19915 Eigenvalues --- 0.21155 0.23328 0.25354 0.26675 0.28594 Eigenvalues --- 0.29707 0.31319 0.32383 0.32821 0.33581 Eigenvalues --- 0.33848 0.34062 0.34169 0.34403 0.34650 Eigenvalues --- 0.34662 0.35008 0.35092 0.36991 0.47397 Eigenvalues --- 0.51090 0.77053 0.85553 2.13391 Eigenvectors required to have negative eigenvalues: R7 R19 R6 D14 A18 1 0.94953 -0.17632 0.09266 -0.08282 -0.06057 D9 D10 A11 D6 A7 1 -0.05824 0.05781 -0.05591 -0.05233 -0.05145 Angle between quadratic step and forces= 83.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011270 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R2 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R3 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R4 2.84107 0.00000 0.00000 0.00000 0.00000 2.84107 R5 2.86590 -0.00001 0.00000 -0.00001 -0.00001 2.86589 R6 2.62711 0.00000 0.00000 0.00000 0.00000 2.62711 R7 2.32901 -0.00001 0.00000 0.00005 0.00005 2.32906 R8 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R9 2.90835 0.00000 0.00000 0.00000 0.00000 2.90835 R10 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R11 2.06215 0.00000 0.00000 0.00000 0.00000 2.06214 R12 2.85689 0.00000 0.00000 -0.00001 -0.00001 2.85688 R13 2.68729 0.00001 0.00000 0.00001 0.00001 2.68730 R14 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R15 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R16 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 R17 2.68187 0.00000 0.00000 -0.00001 -0.00001 2.68186 R18 1.82631 0.00000 0.00000 0.00000 0.00000 1.82631 R19 2.62231 0.00000 0.00000 -0.00002 -0.00002 2.62229 A1 1.89407 0.00000 0.00000 0.00000 0.00000 1.89406 A2 1.89525 0.00000 0.00000 0.00000 0.00000 1.89524 A3 1.92973 0.00000 0.00000 0.00000 0.00000 1.92972 A4 1.89912 0.00000 0.00000 0.00000 0.00000 1.89913 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90976 A6 1.93517 0.00000 0.00000 0.00000 0.00000 1.93518 A7 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 A8 1.87451 0.00000 0.00000 -0.00001 -0.00001 1.87450 A9 2.03905 0.00000 0.00000 -0.00001 -0.00001 2.03904 A10 1.90820 0.00000 0.00000 0.00002 0.00002 1.90821 A11 1.98312 0.00001 0.00000 0.00000 0.00000 1.98311 A12 1.88897 0.00000 0.00000 -0.00001 -0.00001 1.88895 A13 1.90439 0.00000 0.00000 0.00001 0.00001 1.90440 A14 1.89353 0.00000 0.00000 0.00000 0.00000 1.89352 A15 1.88365 0.00000 0.00000 -0.00001 -0.00001 1.88364 A16 1.91339 0.00000 0.00000 -0.00001 -0.00001 1.91337 A17 1.96665 -0.00001 0.00000 0.00000 0.00000 1.96666 A18 1.89108 0.00002 0.00000 -0.00001 -0.00001 1.89107 A19 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A20 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A21 1.86443 -0.00001 0.00000 0.00001 0.00001 1.86444 A22 1.91623 0.00000 0.00000 -0.00001 -0.00001 1.91623 A23 1.93085 0.00000 0.00000 -0.00001 -0.00001 1.93084 A24 1.93063 0.00000 0.00000 0.00002 0.00002 1.93065 A25 1.89537 0.00000 0.00000 0.00000 0.00000 1.89536 A26 1.89299 0.00000 0.00000 0.00000 0.00000 1.89300 A27 1.89694 0.00000 0.00000 0.00000 0.00000 1.89694 A28 1.93000 -0.00001 0.00000 -0.00004 -0.00004 1.92996 A29 1.78297 0.00000 0.00000 0.00001 0.00001 1.78299 A30 1.89317 0.00003 0.00000 0.00000 0.00000 1.89317 A31 1.73473 0.00002 0.00000 0.00001 0.00001 1.73473 D1 -1.07009 0.00000 0.00000 -0.00009 -0.00009 -1.07018 D2 1.27325 0.00000 0.00000 -0.00012 -0.00012 1.27313 D3 1.01513 0.00000 0.00000 -0.00009 -0.00009 1.01504 D4 -2.92471 0.00000 0.00000 -0.00012 -0.00012 -2.92484 D5 3.11001 0.00000 0.00000 -0.00009 -0.00009 3.10992 D6 -0.82984 0.00000 0.00000 -0.00012 -0.00012 -0.82996 D7 1.79806 0.00000 0.00000 -0.00006 -0.00006 1.79799 D8 -2.35315 0.00000 0.00000 -0.00004 -0.00004 -2.35319 D9 -0.26136 0.00000 0.00000 -0.00006 -0.00006 -0.26142 D10 -0.47125 0.00000 0.00000 -0.00004 -0.00004 -0.47129 D11 1.66073 0.00000 0.00000 -0.00002 -0.00002 1.66071 D12 -2.53067 0.00000 0.00000 -0.00004 -0.00004 -2.53071 D13 -3.10828 0.00000 0.00000 -0.00016 -0.00016 -3.10844 D14 -0.75759 0.00000 0.00000 -0.00018 -0.00018 -0.75777 D15 -1.25720 0.00000 0.00000 0.00000 0.00000 -1.25720 D16 2.86217 0.00000 0.00000 0.00000 0.00000 2.86217 D17 0.80307 0.00000 0.00000 -0.00001 -0.00001 0.80306 D18 0.87688 0.00000 0.00000 0.00002 0.00002 0.87691 D19 -1.28693 0.00000 0.00000 0.00002 0.00002 -1.28690 D20 2.93716 0.00001 0.00000 0.00001 0.00001 2.93717 D21 2.93118 0.00000 0.00000 0.00002 0.00002 2.93121 D22 0.76737 0.00000 0.00000 0.00002 0.00002 0.76739 D23 -1.29173 0.00000 0.00000 0.00001 0.00001 -1.29172 D24 1.03533 0.00000 0.00000 0.00028 0.00028 1.03561 D25 3.12698 0.00000 0.00000 0.00027 0.00027 3.12725 D26 -1.05324 0.00000 0.00000 0.00027 0.00027 -1.05297 D27 -1.11653 0.00000 0.00000 0.00029 0.00029 -1.11624 D28 0.97512 0.00000 0.00000 0.00027 0.00027 0.97539 D29 3.07809 0.00000 0.00000 0.00028 0.00028 3.07837 D30 3.11004 0.00001 0.00000 0.00028 0.00028 3.11032 D31 -1.08150 0.00001 0.00000 0.00027 0.00027 -1.08123 D32 1.02147 0.00001 0.00000 0.00027 0.00027 1.02174 D33 -1.18487 -0.00001 0.00000 -0.00003 -0.00003 -1.18490 D34 0.88975 0.00000 0.00000 -0.00004 -0.00004 0.88970 D35 2.97512 0.00000 0.00000 -0.00003 -0.00003 2.97509 D36 -1.37899 0.00000 0.00000 0.00009 0.00009 -1.37890 D37 0.98866 0.00002 0.00000 0.00011 0.00011 0.98877 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-2.863386D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5034 -DE/DX = 0.0 ! ! R5 R(5,7) 1.5166 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3902 -DE/DX = 0.0 ! ! R7 R(6,20) 1.2325 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R9 R(7,9) 1.539 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0907 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5118 -DE/DX = 0.0 ! ! R13 R(9,19) 1.4221 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0884 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0903 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4192 -DE/DX = 0.0 ! ! R18 R(16,17) 0.9664 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.522 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5896 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5653 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8118 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4209 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8773 -DE/DX = 0.0 ! ! A7 A(1,5,7) 117.6335 -DE/DX = 0.0 ! ! A8 A(1,5,15) 107.4015 -DE/DX = 0.0 ! ! A9 A(7,5,15) 116.8291 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.3316 -DE/DX = 0.0 ! ! A11 A(5,7,9) 113.6242 -DE/DX = 0.0 ! ! A12 A(5,7,18) 108.2298 -DE/DX = 0.0 ! ! A13 A(8,7,9) 109.1134 -DE/DX = 0.0 ! ! A14 A(8,7,18) 108.491 -DE/DX = 0.0 ! ! A15 A(9,7,18) 107.9251 -DE/DX = 0.0 ! ! A16 A(7,9,10) 109.6289 -DE/DX = 0.0 ! ! A17 A(7,9,11) 112.681 -DE/DX = 0.0 ! ! A18 A(7,9,19) 108.3509 -DE/DX = 0.0 ! ! A19 A(10,9,11) 110.8636 -DE/DX = 0.0 ! ! A20 A(10,9,19) 108.3343 -DE/DX = 0.0 ! ! A21 A(11,9,19) 106.8242 -DE/DX = 0.0 ! ! A22 A(9,11,12) 109.7921 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.6297 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.6171 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.5966 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.4605 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6867 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.5808 -DE/DX = 0.0 ! ! A29 A(15,16,17) 102.1568 -DE/DX = 0.0 ! ! A30 A(9,19,20) 108.4705 -DE/DX = 0.0 ! ! A31 A(6,20,19) 99.3925 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -61.3116 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 72.9516 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 58.1629 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -167.5738 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 178.1903 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -47.5465 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 103.0212 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -134.8254 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) -14.9749 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) -27.0008 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 95.1527 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -144.9969 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) -178.0914 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -43.4065 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) -72.0325 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) 163.9903 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) 46.0125 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) 50.2417 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -73.7355 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 168.2867 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) 167.9444 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 43.9672 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -74.0106 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 59.32 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) 179.1629 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -60.3461 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -63.9726 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 55.8703 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 176.3613 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) 178.192 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) -61.9652 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) 58.5258 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) -67.888 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) 50.9787 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) 170.4621 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) -79.0102 -DE/DX = 0.0 ! ! 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 2 days 18 hours 13 minutes 1.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 14:50:30 2017.