Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224523/Gau-34157.inp" -scrdir="/scratch/7224523/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 34162. 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-rs-15-ts02.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 -1.51822 -0.87998 1.40106 1 -1.85723 -1.91503 1.24479 1 -0.79822 -0.8717 2.22591 1 -2.38146 -0.27412 1.68545 6 -0.85895 -0.35314 0.14538 1 -0.39969 0.89318 0.45509 6 0.45496 -0.97934 -0.30257 1 0.48368 -0.99813 -1.39814 6 1.68793 -0.18703 0.20468 1 1.76368 -0.26677 1.2975 6 2.9863 -0.62467 -0.45931 1 2.93726 -0.47674 -1.54387 1 3.82996 -0.04852 -0.06686 1 3.1701 -1.68703 -0.26325 8 -1.6745 -0.26191 -0.98684 8 -2.90725 0.43919 -0.65373 1 -2.77514 1.25935 -1.16616 1 0.5246 -2.01664 0.05581 8 1.50076 1.19551 -0.12161 8 0.45478 1.6956 0.70447 Add virtual bond connecting atoms O20 and H6 Dist= 2.26D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1003 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0923 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5129 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.5229 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.3983 calculate D2E/DX2 analytically ! ! R7 R(6,20) 1.1984 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0961 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5509 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5226 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.4328 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0957 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0958 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4568 calculate D2E/DX2 analytically ! ! R18 R(16,17) 0.9761 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4236 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4644 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3759 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.1179 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6237 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6377 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.5505 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 118.4837 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 116.1417 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 106.969 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 108.884 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 112.3116 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 110.2823 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 108.3513 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 107.9329 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 108.9636 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 110.0695 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 112.8591 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 108.3379 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 110.7461 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 107.7973 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 106.8244 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.7749 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.4671 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.1005 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.5651 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.3903 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.4759 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.8637 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 99.7769 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 107.6261 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 99.6667 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -66.6745 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.8334 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 52.5892 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) -177.9029 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 172.9523 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -57.5398 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 144.9296 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -95.067 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) 26.6781 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) 11.327 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) 131.3305 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -106.9245 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) 50.1818 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -174.9729 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) 67.4249 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) -168.2914 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) -50.2151 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) -172.2628 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -47.979 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 70.0972 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) -55.0691 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 69.2146 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -172.7091 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 60.2023 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) -179.4626 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -59.675 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -175.8858 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) -55.5506 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 64.2369 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) -58.7565 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) 61.5786 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) -178.6338 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) 69.9506 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) -49.1333 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) -168.1941 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) 111.738 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) -53.6855 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 -1.518218 -0.879976 1.401062 2 1 0 -1.857227 -1.915025 1.244788 3 1 0 -0.798218 -0.871695 2.225905 4 1 0 -2.381455 -0.274121 1.685453 5 6 0 -0.858952 -0.353137 0.145379 6 1 0 -0.399688 0.893181 0.455094 7 6 0 0.454964 -0.979337 -0.302569 8 1 0 0.483677 -0.998133 -1.398139 9 6 0 1.687927 -0.187027 0.204675 10 1 0 1.763677 -0.266772 1.297500 11 6 0 2.986297 -0.624668 -0.459313 12 1 0 2.937260 -0.476741 -1.543874 13 1 0 3.829956 -0.048524 -0.066857 14 1 0 3.170102 -1.687033 -0.263250 15 8 0 -1.674496 -0.261914 -0.986840 16 8 0 -2.907247 0.439188 -0.653725 17 1 0 -2.775139 1.259346 -1.166163 18 1 0 0.524599 -2.016637 0.055810 19 8 0 1.500759 1.195506 -0.121613 20 8 0 0.454779 1.695598 0.704469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100307 0.000000 3 H 1.094913 1.781187 0.000000 4 H 1.092299 1.778079 1.776463 0.000000 5 C 1.512921 2.155168 2.145036 2.167046 0.000000 6 H 2.300011 3.260990 2.531676 2.608405 1.363875 7 C 2.608770 2.935311 2.824045 3.534803 1.522879 8 H 3.443410 3.647682 3.846159 4.271032 2.145022 9 C 3.491545 4.078717 3.276440 4.331300 2.552979 10 H 3.340296 3.978751 2.791267 4.163254 2.865838 11 C 4.880249 5.294214 4.646931 5.790999 3.901964 12 H 5.355981 5.729957 5.321750 6.225619 4.156931 13 H 5.607946 6.127666 5.230140 6.457795 4.703583 14 H 5.040002 5.253589 4.754811 6.050913 4.263746 15 O 2.471538 2.783223 3.385473 2.764252 1.398340 16 O 2.809225 3.201439 3.802458 2.501404 2.337062 17 H 3.570321 4.090462 4.467178 3.261629 2.827015 18 H 2.697184 2.664036 2.787481 3.759953 2.165518 19 O 3.967416 4.776874 3.881940 4.527348 2.835104 20 O 3.318364 4.321333 3.236628 3.589756 2.497156 6 7 8 9 10 6 H 0.000000 7 C 2.193355 0.000000 8 H 2.791393 1.096107 0.000000 9 C 2.363831 1.550887 2.162666 0.000000 10 H 2.595243 2.186481 3.072419 1.098346 0.000000 11 C 3.821636 2.560860 2.698884 1.522555 2.170088 12 H 4.124049 2.820502 2.512600 2.168454 3.081362 13 H 4.364531 3.508923 3.724467 2.163608 2.485681 14 H 4.462838 2.806128 2.996571 2.160050 2.535964 15 O 2.244672 2.348941 2.317088 3.568081 4.127865 16 O 2.779108 3.666059 3.757447 4.716420 5.111085 17 H 2.899193 4.023812 3.971134 4.887755 5.385120 18 H 3.079087 1.099671 1.775667 2.173238 2.477728 19 O 2.008903 2.419995 2.734232 1.432792 2.054572 20 O 1.198405 2.858217 3.417306 2.305369 2.432241 11 12 13 14 15 11 C 0.000000 12 H 1.095701 0.000000 13 H 1.094406 1.778161 0.000000 14 H 1.095830 1.777363 1.777270 0.000000 15 O 4.704558 4.650240 5.584881 5.101439 0.000000 16 O 5.991948 5.982437 6.780279 6.450384 1.456772 17 H 6.102728 5.982321 6.822483 6.696439 1.886214 18 H 2.874524 3.278903 3.848883 2.684981 3.000365 19 O 2.373583 2.623504 2.641168 3.334036 3.599296 20 O 3.625825 3.992094 3.876690 4.444283 3.350551 16 17 18 19 20 16 O 0.000000 17 H 0.976066 0.000000 18 H 4.279262 4.807656 0.000000 19 O 4.503962 4.402098 3.361879 0.000000 20 O 3.837509 3.757918 3.769127 1.423579 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 -1.518218 -0.879976 1.401062 2 1 0 -1.857227 -1.915025 1.244788 3 1 0 -0.798218 -0.871695 2.225905 4 1 0 -2.381455 -0.274121 1.685453 5 6 0 -0.858952 -0.353137 0.145379 6 1 0 -0.399688 0.893181 0.455094 7 6 0 0.454964 -0.979337 -0.302569 8 1 0 0.483677 -0.998133 -1.398139 9 6 0 1.687927 -0.187027 0.204675 10 1 0 1.763677 -0.266772 1.297500 11 6 0 2.986297 -0.624668 -0.459313 12 1 0 2.937260 -0.476741 -1.543874 13 1 0 3.829956 -0.048524 -0.066857 14 1 0 3.170102 -1.687033 -0.263250 15 8 0 -1.674496 -0.261914 -0.986840 16 8 0 -2.907247 0.439188 -0.653725 17 1 0 -2.775139 1.259346 -1.166163 18 1 0 0.524599 -2.016637 0.055810 19 8 0 1.500759 1.195506 -0.121613 20 8 0 0.454779 1.695598 0.704469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6519139 0.9536672 0.8861325 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 502.2596651489 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 = 502.2481689518 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-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) = -497.826756538 A.U. after 19 cycles NFock= 19 Conv=0.31D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 0.80790159D+02 **** Warning!!: The largest beta MO coefficient is 0.80586392D+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= 1.68D-01 1.10D-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= 9.59D-03 1.97D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.50D-04 3.32D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.48D-06 3.39D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 8.60D-08 3.82D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-09 3.44D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-11 3.73D-07. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.89D-13 3.19D-08. 27 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-13 1.85D-08. 1 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 8.52D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 474 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 -- -19.34859 -19.32999 -19.31235 -19.29977 -10.37418 Alpha occ. eigenvalues -- -10.35680 -10.31053 -10.29711 -10.29155 -1.24999 Alpha occ. eigenvalues -- -1.22092 -1.05043 -0.99028 -0.90184 -0.84880 Alpha occ. eigenvalues -- -0.80877 -0.71255 -0.69680 -0.63230 -0.62428 Alpha occ. eigenvalues -- -0.59830 -0.57817 -0.55366 -0.53226 -0.51874 Alpha occ. eigenvalues -- -0.51197 -0.50119 -0.49259 -0.48175 -0.47271 Alpha occ. eigenvalues -- -0.45895 -0.43510 -0.42233 -0.41354 -0.39636 Alpha occ. eigenvalues -- -0.34684 -0.29375 Alpha virt. eigenvalues -- 0.02775 0.03277 0.03744 0.04047 0.05035 Alpha virt. eigenvalues -- 0.05424 0.05666 0.06611 0.06734 0.07355 Alpha virt. eigenvalues -- 0.07998 0.08319 0.09620 0.10295 0.10930 Alpha virt. eigenvalues -- 0.11441 0.11716 0.12213 0.12307 0.13209 Alpha virt. eigenvalues -- 0.13705 0.14107 0.14319 0.14653 0.15158 Alpha virt. eigenvalues -- 0.15276 0.15498 0.16001 0.16674 0.18018 Alpha virt. eigenvalues -- 0.18206 0.18459 0.19165 0.20283 0.20333 Alpha virt. eigenvalues -- 0.20979 0.21281 0.22035 0.22513 0.23061 Alpha virt. eigenvalues -- 0.23291 0.23487 0.24149 0.24588 0.25220 Alpha virt. eigenvalues -- 0.25755 0.26005 0.26763 0.27654 0.28164 Alpha virt. eigenvalues -- 0.28574 0.29088 0.29611 0.29944 0.30374 Alpha virt. eigenvalues -- 0.31393 0.31526 0.32129 0.32807 0.33500 Alpha virt. eigenvalues -- 0.33563 0.34082 0.34746 0.35096 0.35795 Alpha virt. eigenvalues -- 0.35860 0.36341 0.37122 0.37363 0.37807 Alpha virt. eigenvalues -- 0.38709 0.39033 0.39154 0.39723 0.40182 Alpha virt. eigenvalues -- 0.40324 0.41243 0.41492 0.41927 0.42215 Alpha virt. eigenvalues -- 0.42399 0.42558 0.43447 0.43928 0.44118 Alpha virt. eigenvalues -- 0.44462 0.45509 0.45602 0.46040 0.47380 Alpha virt. eigenvalues -- 0.47451 0.48051 0.48451 0.48997 0.49638 Alpha virt. eigenvalues -- 0.50289 0.50347 0.51667 0.52207 0.52392 Alpha virt. eigenvalues -- 0.53151 0.53541 0.54199 0.54798 0.55785 Alpha virt. eigenvalues -- 0.56115 0.56382 0.57072 0.57269 0.57972 Alpha virt. eigenvalues -- 0.59549 0.59954 0.60773 0.60936 0.61284 Alpha virt. eigenvalues -- 0.62183 0.63358 0.64010 0.64524 0.65161 Alpha virt. eigenvalues -- 0.65615 0.66397 0.67174 0.67726 0.68207 Alpha virt. eigenvalues -- 0.69653 0.70484 0.71892 0.72752 0.73295 Alpha virt. eigenvalues -- 0.74219 0.74570 0.75150 0.75288 0.76723 Alpha virt. eigenvalues -- 0.77177 0.77441 0.78083 0.79133 0.80334 Alpha virt. eigenvalues -- 0.81081 0.81295 0.81914 0.82123 0.82443 Alpha virt. eigenvalues -- 0.82924 0.83399 0.85191 0.85549 0.86137 Alpha virt. eigenvalues -- 0.86229 0.86985 0.87483 0.88785 0.89505 Alpha virt. eigenvalues -- 0.90127 0.90341 0.91030 0.91723 0.92638 Alpha virt. eigenvalues -- 0.92837 0.93224 0.94137 0.94292 0.94980 Alpha virt. eigenvalues -- 0.95361 0.95715 0.96321 0.97004 0.97590 Alpha virt. eigenvalues -- 0.98418 0.99619 1.00310 1.00787 1.01372 Alpha virt. eigenvalues -- 1.01782 1.02394 1.02996 1.04690 1.05164 Alpha virt. eigenvalues -- 1.05415 1.06197 1.06595 1.07446 1.07850 Alpha virt. eigenvalues -- 1.08609 1.09121 1.09646 1.10244 1.11625 Alpha virt. eigenvalues -- 1.11874 1.12077 1.13687 1.13787 1.14761 Alpha virt. eigenvalues -- 1.15201 1.15959 1.17231 1.17613 1.18177 Alpha virt. eigenvalues -- 1.19329 1.19873 1.20387 1.21182 1.21653 Alpha virt. eigenvalues -- 1.22714 1.23844 1.24539 1.24729 1.25612 Alpha virt. eigenvalues -- 1.27207 1.27528 1.27881 1.29774 1.30420 Alpha virt. eigenvalues -- 1.31061 1.32596 1.32759 1.33152 1.34373 Alpha virt. eigenvalues -- 1.35379 1.35920 1.36226 1.37223 1.38318 Alpha virt. eigenvalues -- 1.38765 1.39241 1.40699 1.41856 1.42731 Alpha virt. eigenvalues -- 1.42957 1.43577 1.43854 1.45654 1.46938 Alpha virt. eigenvalues -- 1.47575 1.48162 1.49392 1.50284 1.50690 Alpha virt. eigenvalues -- 1.51650 1.52141 1.52824 1.52958 1.53710 Alpha virt. eigenvalues -- 1.54564 1.55626 1.56525 1.56790 1.57323 Alpha virt. eigenvalues -- 1.57935 1.58804 1.59250 1.59819 1.60164 Alpha virt. eigenvalues -- 1.60660 1.60885 1.62803 1.63092 1.63698 Alpha virt. eigenvalues -- 1.64183 1.65209 1.65957 1.67441 1.67784 Alpha virt. eigenvalues -- 1.68855 1.69911 1.70491 1.70976 1.71827 Alpha virt. eigenvalues -- 1.72509 1.73300 1.73721 1.74733 1.75322 Alpha virt. eigenvalues -- 1.76780 1.77115 1.77489 1.78028 1.79613 Alpha virt. eigenvalues -- 1.79707 1.81115 1.82273 1.82558 1.83297 Alpha virt. eigenvalues -- 1.83805 1.85260 1.86572 1.87830 1.88679 Alpha virt. eigenvalues -- 1.89228 1.90427 1.91613 1.91892 1.92363 Alpha virt. eigenvalues -- 1.93525 1.96039 1.96921 1.97154 2.00582 Alpha virt. eigenvalues -- 2.01263 2.02051 2.02739 2.04623 2.06332 Alpha virt. eigenvalues -- 2.07016 2.07471 2.08904 2.09729 2.10289 Alpha virt. eigenvalues -- 2.10991 2.11725 2.13030 2.13793 2.14677 Alpha virt. eigenvalues -- 2.15573 2.16399 2.16999 2.18672 2.20142 Alpha virt. eigenvalues -- 2.21420 2.22898 2.24032 2.24816 2.26788 Alpha virt. eigenvalues -- 2.28364 2.29645 2.30535 2.31997 2.33197 Alpha virt. eigenvalues -- 2.34382 2.35346 2.36019 2.37796 2.38756 Alpha virt. eigenvalues -- 2.39299 2.42424 2.43503 2.44262 2.46088 Alpha virt. eigenvalues -- 2.47232 2.48299 2.49416 2.49779 2.53749 Alpha virt. eigenvalues -- 2.55185 2.55669 2.56858 2.58078 2.59494 Alpha virt. eigenvalues -- 2.62347 2.64392 2.65214 2.66176 2.67394 Alpha virt. eigenvalues -- 2.68720 2.70264 2.71725 2.73879 2.75154 Alpha virt. eigenvalues -- 2.75732 2.78854 2.79427 2.83072 2.83505 Alpha virt. eigenvalues -- 2.84907 2.86964 2.89328 2.91302 2.91917 Alpha virt. eigenvalues -- 2.92968 2.96369 2.97799 3.00859 3.01652 Alpha virt. eigenvalues -- 3.02826 3.06001 3.06985 3.09907 3.11708 Alpha virt. eigenvalues -- 3.13080 3.16391 3.16847 3.19086 3.21389 Alpha virt. eigenvalues -- 3.21919 3.22672 3.24877 3.26712 3.27814 Alpha virt. eigenvalues -- 3.29289 3.30360 3.31265 3.32266 3.35654 Alpha virt. eigenvalues -- 3.36328 3.37318 3.38639 3.40320 3.43006 Alpha virt. eigenvalues -- 3.44207 3.44673 3.45581 3.46332 3.48878 Alpha virt. eigenvalues -- 3.49059 3.50457 3.51357 3.53929 3.54122 Alpha virt. eigenvalues -- 3.55578 3.56445 3.57975 3.59563 3.59954 Alpha virt. eigenvalues -- 3.62159 3.62473 3.63520 3.64985 3.66178 Alpha virt. eigenvalues -- 3.66768 3.68200 3.70119 3.70965 3.72052 Alpha virt. eigenvalues -- 3.72714 3.74865 3.75689 3.76416 3.78289 Alpha virt. eigenvalues -- 3.80033 3.82194 3.82467 3.83918 3.87146 Alpha virt. eigenvalues -- 3.87612 3.88076 3.88461 3.92779 3.93111 Alpha virt. eigenvalues -- 3.94307 3.96820 3.97964 3.99002 4.00363 Alpha virt. eigenvalues -- 4.00807 4.01548 4.02568 4.02708 4.03565 Alpha virt. eigenvalues -- 4.06213 4.06803 4.08100 4.09914 4.11133 Alpha virt. eigenvalues -- 4.13521 4.15086 4.15895 4.16274 4.17588 Alpha virt. eigenvalues -- 4.18718 4.20480 4.22298 4.23806 4.25541 Alpha virt. eigenvalues -- 4.27257 4.29617 4.30388 4.31385 4.33263 Alpha virt. eigenvalues -- 4.36334 4.37061 4.37567 4.38304 4.39851 Alpha virt. eigenvalues -- 4.40580 4.43807 4.44805 4.45777 4.47035 Alpha virt. eigenvalues -- 4.48711 4.51220 4.51962 4.54716 4.55864 Alpha virt. eigenvalues -- 4.56940 4.57786 4.59244 4.60871 4.62438 Alpha virt. eigenvalues -- 4.63197 4.64146 4.65353 4.67834 4.68301 Alpha virt. eigenvalues -- 4.70646 4.71202 4.72406 4.73626 4.76111 Alpha virt. eigenvalues -- 4.77125 4.79001 4.80661 4.83515 4.86901 Alpha virt. eigenvalues -- 4.87998 4.90674 4.92999 4.94521 4.95339 Alpha virt. eigenvalues -- 4.96107 4.98111 4.99818 5.01993 5.02461 Alpha virt. eigenvalues -- 5.03737 5.05005 5.06302 5.06665 5.07925 Alpha virt. eigenvalues -- 5.10332 5.11934 5.12920 5.13806 5.16661 Alpha virt. eigenvalues -- 5.18595 5.19306 5.20436 5.22534 5.23696 Alpha virt. eigenvalues -- 5.25716 5.26364 5.27461 5.31474 5.35220 Alpha virt. eigenvalues -- 5.36112 5.38460 5.39387 5.41774 5.42573 Alpha virt. eigenvalues -- 5.45398 5.47728 5.51306 5.52472 5.54285 Alpha virt. eigenvalues -- 5.56597 5.60895 5.61711 5.64117 5.67636 Alpha virt. eigenvalues -- 5.70948 5.74878 5.80232 5.83298 5.84504 Alpha virt. eigenvalues -- 5.87632 5.89250 5.91031 5.93144 5.94985 Alpha virt. eigenvalues -- 5.95827 6.01907 6.03668 6.07309 6.13386 Alpha virt. eigenvalues -- 6.21143 6.24589 6.28653 6.32199 6.32302 Alpha virt. eigenvalues -- 6.34462 6.39242 6.42998 6.46080 6.47874 Alpha virt. eigenvalues -- 6.51405 6.54465 6.56289 6.57359 6.59512 Alpha virt. eigenvalues -- 6.62471 6.64159 6.65036 6.68354 6.69642 Alpha virt. eigenvalues -- 6.72348 6.76467 6.77195 6.79843 6.84127 Alpha virt. eigenvalues -- 6.87011 6.87498 6.91769 6.93216 6.95326 Alpha virt. eigenvalues -- 6.97511 6.98778 7.01782 7.04961 7.08011 Alpha virt. eigenvalues -- 7.09826 7.12289 7.14871 7.15668 7.18496 Alpha virt. eigenvalues -- 7.26222 7.30410 7.33824 7.39731 7.42509 Alpha virt. eigenvalues -- 7.51117 7.56597 7.58989 7.65684 7.77574 Alpha virt. eigenvalues -- 7.80893 7.96004 7.98951 8.16292 8.32302 Alpha virt. eigenvalues -- 8.41671 14.21794 14.74060 14.99177 15.40274 Alpha virt. eigenvalues -- 17.09729 17.41087 17.92610 18.64125 18.97054 Beta occ. eigenvalues -- -19.34569 -19.32990 -19.31101 -19.28978 -10.36679 Beta occ. eigenvalues -- -10.35649 -10.31064 -10.29690 -10.29158 -1.24522 Beta occ. eigenvalues -- -1.20969 -1.04520 -0.97414 -0.89381 -0.84330 Beta occ. eigenvalues -- -0.80706 -0.70698 -0.68247 -0.62350 -0.61602 Beta occ. eigenvalues -- -0.59303 -0.56875 -0.54807 -0.52682 -0.51425 Beta occ. eigenvalues -- -0.49778 -0.49307 -0.48881 -0.48026 -0.46346 Beta occ. eigenvalues -- -0.44608 -0.43148 -0.41596 -0.40418 -0.37679 Beta occ. eigenvalues -- -0.33076 Beta virt. eigenvalues -- -0.03861 0.03062 0.03400 0.03879 0.04329 Beta virt. eigenvalues -- 0.05175 0.05515 0.05884 0.06847 0.06941 Beta virt. eigenvalues -- 0.07647 0.08171 0.08523 0.09880 0.10445 Beta virt. eigenvalues -- 0.11141 0.11648 0.11847 0.12428 0.12519 Beta virt. eigenvalues -- 0.13346 0.13913 0.14309 0.14542 0.14792 Beta virt. eigenvalues -- 0.15329 0.15436 0.15692 0.16163 0.16794 Beta virt. eigenvalues -- 0.18114 0.18428 0.18633 0.19366 0.20493 Beta virt. eigenvalues -- 0.20674 0.21108 0.21446 0.22324 0.22775 Beta virt. eigenvalues -- 0.23272 0.23561 0.23622 0.24315 0.24762 Beta virt. eigenvalues -- 0.25438 0.26061 0.26249 0.26906 0.27831 Beta virt. eigenvalues -- 0.28279 0.28697 0.29286 0.29743 0.30177 Beta virt. eigenvalues -- 0.30660 0.31562 0.31739 0.32364 0.32939 Beta virt. eigenvalues -- 0.33680 0.33845 0.34420 0.34989 0.35229 Beta virt. eigenvalues -- 0.35951 0.36077 0.36502 0.37209 0.37466 Beta virt. eigenvalues -- 0.37986 0.38868 0.39124 0.39448 0.39938 Beta virt. eigenvalues -- 0.40385 0.40666 0.41363 0.41623 0.42189 Beta virt. eigenvalues -- 0.42354 0.42684 0.43119 0.43534 0.44146 Beta virt. eigenvalues -- 0.44382 0.44627 0.45605 0.45740 0.46234 Beta virt. eigenvalues -- 0.47463 0.47611 0.48148 0.48664 0.49213 Beta virt. eigenvalues -- 0.49732 0.50499 0.50610 0.51797 0.52321 Beta virt. eigenvalues -- 0.52525 0.53411 0.53711 0.54358 0.54902 Beta virt. eigenvalues -- 0.55927 0.56249 0.56753 0.57175 0.57367 Beta virt. eigenvalues -- 0.58302 0.59699 0.60107 0.60857 0.61017 Beta virt. eigenvalues -- 0.61417 0.62356 0.63440 0.64164 0.64666 Beta virt. eigenvalues -- 0.65353 0.65779 0.66582 0.67272 0.67918 Beta virt. eigenvalues -- 0.68388 0.69718 0.70590 0.72035 0.72845 Beta virt. eigenvalues -- 0.73363 0.74391 0.74679 0.75232 0.75429 Beta virt. eigenvalues -- 0.76827 0.77257 0.77510 0.78158 0.79272 Beta virt. eigenvalues -- 0.80455 0.81166 0.81390 0.81970 0.82263 Beta virt. eigenvalues -- 0.82582 0.83013 0.83516 0.85274 0.85646 Beta virt. eigenvalues -- 0.86228 0.86335 0.87026 0.87606 0.88903 Beta virt. eigenvalues -- 0.89579 0.90315 0.90398 0.91128 0.91827 Beta virt. eigenvalues -- 0.92714 0.92934 0.93287 0.94262 0.94445 Beta virt. eigenvalues -- 0.95075 0.95475 0.95829 0.96401 0.97087 Beta virt. eigenvalues -- 0.97860 0.98578 0.99717 1.00393 1.00923 Beta virt. eigenvalues -- 1.01508 1.01909 1.02431 1.03149 1.04767 Beta virt. eigenvalues -- 1.05231 1.05528 1.06364 1.06708 1.07520 Beta virt. eigenvalues -- 1.07970 1.08677 1.09271 1.09725 1.10405 Beta virt. eigenvalues -- 1.11704 1.12007 1.12151 1.13836 1.13858 Beta virt. eigenvalues -- 1.14836 1.15289 1.16026 1.17314 1.17703 Beta virt. eigenvalues -- 1.18237 1.19493 1.19941 1.20451 1.21229 Beta virt. eigenvalues -- 1.21726 1.22808 1.23917 1.24608 1.24786 Beta virt. eigenvalues -- 1.25693 1.27372 1.27636 1.27968 1.29890 Beta virt. eigenvalues -- 1.30622 1.31180 1.32739 1.32828 1.33211 Beta virt. eigenvalues -- 1.34625 1.35470 1.36049 1.36309 1.37340 Beta virt. eigenvalues -- 1.38451 1.38807 1.39402 1.40852 1.41974 Beta virt. eigenvalues -- 1.42818 1.43062 1.43667 1.43942 1.45788 Beta virt. eigenvalues -- 1.47060 1.47784 1.48218 1.49465 1.50370 Beta virt. eigenvalues -- 1.50857 1.51818 1.52229 1.52883 1.53181 Beta virt. eigenvalues -- 1.53858 1.54603 1.55731 1.56599 1.56905 Beta virt. eigenvalues -- 1.57414 1.58038 1.58866 1.59334 1.59962 Beta virt. eigenvalues -- 1.60319 1.60790 1.60950 1.62932 1.63167 Beta virt. eigenvalues -- 1.63770 1.64431 1.65356 1.66090 1.67690 Beta virt. eigenvalues -- 1.67991 1.69004 1.70068 1.70846 1.71254 Beta virt. eigenvalues -- 1.72024 1.72680 1.73599 1.73876 1.74871 Beta virt. eigenvalues -- 1.75428 1.76884 1.77247 1.77667 1.78128 Beta virt. eigenvalues -- 1.79794 1.79887 1.81259 1.82401 1.82726 Beta virt. eigenvalues -- 1.83381 1.84038 1.85385 1.86725 1.87975 Beta virt. eigenvalues -- 1.88761 1.89361 1.90659 1.91828 1.92022 Beta virt. eigenvalues -- 1.92482 1.93767 1.96213 1.97073 1.97391 Beta virt. eigenvalues -- 2.00849 2.01391 2.02138 2.02915 2.04781 Beta virt. eigenvalues -- 2.06499 2.07175 2.07591 2.09036 2.09858 Beta virt. eigenvalues -- 2.10343 2.11110 2.11877 2.13202 2.13947 Beta virt. eigenvalues -- 2.14950 2.15802 2.16551 2.17258 2.18822 Beta virt. eigenvalues -- 2.20290 2.21665 2.23021 2.24318 2.24996 Beta virt. eigenvalues -- 2.26962 2.28542 2.29871 2.30751 2.32257 Beta virt. eigenvalues -- 2.33422 2.34595 2.35634 2.36283 2.38052 Beta virt. eigenvalues -- 2.39156 2.39681 2.42799 2.43668 2.44495 Beta virt. eigenvalues -- 2.46270 2.47530 2.48575 2.49691 2.50022 Beta virt. eigenvalues -- 2.54100 2.55514 2.56006 2.57137 2.58441 Beta virt. eigenvalues -- 2.59856 2.62628 2.64518 2.65399 2.66386 Beta virt. eigenvalues -- 2.67567 2.68925 2.70519 2.72011 2.74170 Beta virt. eigenvalues -- 2.75376 2.75945 2.79139 2.79766 2.83253 Beta virt. eigenvalues -- 2.83864 2.85109 2.87279 2.89719 2.91598 Beta virt. eigenvalues -- 2.92073 2.93330 2.96770 2.98169 3.01170 Beta virt. eigenvalues -- 3.02354 3.03113 3.06191 3.07251 3.10367 Beta virt. eigenvalues -- 3.11937 3.13341 3.16585 3.17089 3.19297 Beta virt. eigenvalues -- 3.21625 3.22194 3.22959 3.25106 3.27033 Beta virt. eigenvalues -- 3.28101 3.29555 3.30646 3.31482 3.32616 Beta virt. eigenvalues -- 3.35852 3.36648 3.37642 3.38926 3.40579 Beta virt. eigenvalues -- 3.43388 3.44300 3.45035 3.45961 3.46422 Beta virt. eigenvalues -- 3.49045 3.49359 3.50711 3.51780 3.54070 Beta virt. eigenvalues -- 3.54417 3.55675 3.56837 3.58167 3.59935 Beta virt. eigenvalues -- 3.60188 3.62494 3.62684 3.63842 3.65539 Beta virt. eigenvalues -- 3.66634 3.67056 3.68445 3.70440 3.71119 Beta virt. eigenvalues -- 3.72455 3.72935 3.75132 3.75948 3.76564 Beta virt. eigenvalues -- 3.78706 3.80338 3.82427 3.82707 3.84168 Beta virt. eigenvalues -- 3.87352 3.87770 3.88620 3.88689 3.93166 Beta virt. eigenvalues -- 3.93563 3.94546 3.97335 3.98345 3.99372 Beta virt. eigenvalues -- 4.00709 4.01216 4.01777 4.02903 4.03118 Beta virt. eigenvalues -- 4.03742 4.06469 4.06949 4.08426 4.10134 Beta virt. eigenvalues -- 4.11499 4.13869 4.15346 4.16122 4.16481 Beta virt. eigenvalues -- 4.17820 4.19108 4.20941 4.22694 4.24068 Beta virt. eigenvalues -- 4.25907 4.27503 4.29967 4.30658 4.31664 Beta virt. eigenvalues -- 4.33568 4.36561 4.37489 4.37901 4.38496 Beta virt. eigenvalues -- 4.39993 4.41001 4.43989 4.45147 4.45872 Beta virt. eigenvalues -- 4.47239 4.48934 4.51398 4.52111 4.55063 Beta virt. eigenvalues -- 4.56005 4.57188 4.57988 4.59371 4.61069 Beta virt. eigenvalues -- 4.62780 4.63330 4.64326 4.65697 4.68146 Beta virt. eigenvalues -- 4.68586 4.70946 4.71389 4.72803 4.73950 Beta virt. eigenvalues -- 4.76385 4.77368 4.79315 4.80989 4.83600 Beta virt. eigenvalues -- 4.87148 4.88337 4.90928 4.93194 4.94877 Beta virt. eigenvalues -- 4.95621 4.96520 4.98293 5.00091 5.02189 Beta virt. eigenvalues -- 5.02637 5.03977 5.05160 5.06478 5.06902 Beta virt. eigenvalues -- 5.08109 5.10449 5.12150 5.13077 5.14045 Beta virt. eigenvalues -- 5.16866 5.18816 5.19552 5.20677 5.22661 Beta virt. eigenvalues -- 5.23861 5.25895 5.26600 5.27800 5.31720 Beta virt. eigenvalues -- 5.35409 5.36314 5.38830 5.39666 5.41892 Beta virt. eigenvalues -- 5.42785 5.45632 5.48120 5.51528 5.52739 Beta virt. eigenvalues -- 5.54372 5.56818 5.61135 5.62046 5.64546 Beta virt. eigenvalues -- 5.68012 5.71392 5.75569 5.80527 5.83589 Beta virt. eigenvalues -- 5.84763 5.87882 5.89420 5.91161 5.93185 Beta virt. eigenvalues -- 5.95291 5.96032 6.02171 6.03975 6.07525 Beta virt. eigenvalues -- 6.13636 6.21489 6.25004 6.28968 6.32645 Beta virt. eigenvalues -- 6.33463 6.34770 6.39469 6.43067 6.46424 Beta virt. eigenvalues -- 6.48363 6.51527 6.54684 6.56624 6.57723 Beta virt. eigenvalues -- 6.60300 6.62943 6.64549 6.65488 6.68921 Beta virt. eigenvalues -- 6.70935 6.72783 6.77133 6.77568 6.80173 Beta virt. eigenvalues -- 6.84618 6.87598 6.88643 6.91851 6.93655 Beta virt. eigenvalues -- 6.95678 6.97793 6.99445 7.03054 7.05394 Beta virt. eigenvalues -- 7.08675 7.10795 7.13345 7.15867 7.16457 Beta virt. eigenvalues -- 7.19530 7.27597 7.31443 7.34707 7.40857 Beta virt. eigenvalues -- 7.43132 7.52432 7.57714 7.59879 7.66189 Beta virt. eigenvalues -- 7.78163 7.81913 7.97779 8.00581 8.16492 Beta virt. eigenvalues -- 8.32533 8.42155 14.23021 14.74336 14.99454 Beta virt. eigenvalues -- 15.40439 17.10116 17.41184 17.92730 18.64561 Beta virt. eigenvalues -- 18.97298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.093707 0.397126 0.365606 0.440407 -0.251142 -0.122251 2 H 0.397126 0.381909 -0.030050 0.022812 0.000272 -0.001092 3 H 0.365606 -0.030050 0.410544 -0.022044 -0.010541 -0.027068 4 H 0.440407 0.022812 -0.022044 0.366516 -0.040493 -0.014237 5 C -0.251142 0.000272 -0.010541 -0.040493 6.731032 0.177199 6 H -0.122251 -0.001092 -0.027068 -0.014237 0.177199 0.603669 7 C 0.029273 -0.003223 -0.030615 0.007929 -0.435965 -0.031496 8 H -0.005671 -0.000498 -0.000783 0.000424 -0.099548 -0.021327 9 C -0.061713 -0.016065 0.008186 -0.005934 0.069531 -0.003057 10 H 0.011480 -0.002071 0.006502 -0.002861 -0.026421 -0.005666 11 C 0.007805 0.000754 -0.000267 0.000679 -0.060666 -0.001557 12 H 0.001072 -0.000090 0.000178 -0.000038 0.003743 -0.001182 13 H 0.000366 -0.000039 0.000248 0.000080 0.001610 0.000080 14 H -0.000825 0.000130 -0.000377 0.000072 0.001443 0.000328 15 O 0.089457 -0.000211 0.009112 -0.000374 -0.489917 0.028637 16 O 0.028940 -0.008963 0.003955 -0.004485 -0.148200 -0.002958 17 H -0.009139 0.000514 -0.001475 -0.000210 0.005706 0.025006 18 H -0.016527 -0.010769 -0.000030 -0.004567 -0.037123 0.023732 19 O 0.001097 0.001371 -0.006175 0.001875 0.034449 0.014246 20 O 0.027537 -0.001706 0.021724 -0.004319 -0.253091 0.012308 7 8 9 10 11 12 1 C 0.029273 -0.005671 -0.061713 0.011480 0.007805 0.001072 2 H -0.003223 -0.000498 -0.016065 -0.002071 0.000754 -0.000090 3 H -0.030615 -0.000783 0.008186 0.006502 -0.000267 0.000178 4 H 0.007929 0.000424 -0.005934 -0.002861 0.000679 -0.000038 5 C -0.435965 -0.099548 0.069531 -0.026421 -0.060666 0.003743 6 H -0.031496 -0.021327 -0.003057 -0.005666 -0.001557 -0.001182 7 C 6.228269 0.495717 -0.159461 -0.012996 0.098457 -0.020375 8 H 0.495717 0.495824 -0.019913 0.012072 -0.028885 -0.029443 9 C -0.159461 -0.019913 5.628160 0.388917 -0.336334 -0.043729 10 H -0.012996 0.012072 0.388917 0.470489 -0.101766 -0.006278 11 C 0.098457 -0.028885 -0.336334 -0.101766 6.234308 0.420401 12 H -0.020375 -0.029443 -0.043729 -0.006278 0.420401 0.413155 13 H -0.006788 -0.000856 -0.049676 -0.022410 0.439984 -0.007529 14 H 0.010367 0.003534 0.000918 0.001394 0.385498 -0.006685 15 O 0.022118 0.045136 0.046049 0.003880 0.003268 0.001527 16 O -0.001375 -0.009465 0.000297 -0.000216 0.000531 0.000119 17 H -0.004406 -0.001524 0.000408 0.000113 -0.000600 -0.000030 18 H 0.212038 -0.066006 0.070882 0.002290 -0.000901 0.008988 19 O 0.088299 0.005617 -0.159666 -0.077696 0.075868 0.021982 20 O 0.067216 0.002291 -0.030424 0.007638 -0.015873 -0.004969 13 14 15 16 17 18 1 C 0.000366 -0.000825 0.089457 0.028940 -0.009139 -0.016527 2 H -0.000039 0.000130 -0.000211 -0.008963 0.000514 -0.010769 3 H 0.000248 -0.000377 0.009112 0.003955 -0.001475 -0.000030 4 H 0.000080 0.000072 -0.000374 -0.004485 -0.000210 -0.004567 5 C 0.001610 0.001443 -0.489917 -0.148200 0.005706 -0.037123 6 H 0.000080 0.000328 0.028637 -0.002958 0.025006 0.023732 7 C -0.006788 0.010367 0.022118 -0.001375 -0.004406 0.212038 8 H -0.000856 0.003534 0.045136 -0.009465 -0.001524 -0.066006 9 C -0.049676 0.000918 0.046049 0.000297 0.000408 0.070882 10 H -0.022410 0.001394 0.003880 -0.000216 0.000113 0.002290 11 C 0.439984 0.385498 0.003268 0.000531 -0.000600 -0.000901 12 H -0.007529 -0.006685 0.001527 0.000119 -0.000030 0.008988 13 H 0.391996 -0.005571 0.000240 -0.000002 -0.000027 0.000672 14 H -0.005571 0.354590 -0.000186 0.000055 -0.000017 -0.012550 15 O 0.000240 -0.000186 8.862098 -0.120107 0.018159 -0.009423 16 O -0.000002 0.000055 -0.120107 8.373248 0.199981 0.001524 17 H -0.000027 -0.000017 0.018159 0.199981 0.583041 0.001047 18 H 0.000672 -0.012550 -0.009423 0.001524 0.001047 0.498231 19 O 0.014466 -0.007824 -0.011494 0.003873 0.000440 -0.009244 20 O -0.001014 0.001634 0.011066 0.003731 -0.001168 -0.004496 19 20 1 C 0.001097 0.027537 2 H 0.001371 -0.001706 3 H -0.006175 0.021724 4 H 0.001875 -0.004319 5 C 0.034449 -0.253091 6 H 0.014246 0.012308 7 C 0.088299 0.067216 8 H 0.005617 0.002291 9 C -0.159666 -0.030424 10 H -0.077696 0.007638 11 C 0.075868 -0.015873 12 H 0.021982 -0.004969 13 H 0.014466 -0.001014 14 H -0.007824 0.001634 15 O -0.011494 0.011066 16 O 0.003873 0.003731 17 H 0.000440 -0.001168 18 H -0.009244 -0.004496 19 O 8.696329 -0.203873 20 O -0.203873 8.912256 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015606 0.000776 0.000229 0.004300 -0.053341 0.001403 2 H 0.000776 0.016088 -0.003409 -0.002291 0.009398 -0.000366 3 H 0.000229 -0.003409 0.002026 0.002784 -0.014713 0.000768 4 H 0.004300 -0.002291 0.002784 0.003785 -0.009449 0.000275 5 C -0.053341 0.009398 -0.014713 -0.009449 0.944924 0.052442 6 H 0.001403 -0.000366 0.000768 0.000275 0.052442 -0.074787 7 C 0.019581 -0.002827 0.005727 0.000607 -0.169096 -0.007527 8 H -0.000005 0.000250 0.000107 -0.000034 -0.001491 0.000870 9 C -0.003441 0.001794 -0.002560 0.000066 0.049665 -0.001873 10 H 0.001446 0.000075 0.000111 0.000129 -0.009164 -0.000974 11 C 0.001509 -0.000649 0.000771 0.000072 -0.021028 -0.000662 12 H 0.000212 -0.000056 0.000056 0.000009 -0.003470 0.000093 13 H 0.000028 -0.000043 0.000030 0.000003 -0.001514 0.000202 14 H -0.000058 -0.000003 -0.000022 0.000002 0.001299 -0.000369 15 O 0.003434 -0.000871 0.001243 0.000207 -0.088710 -0.003927 16 O 0.004564 -0.001859 0.000824 0.000831 -0.017997 -0.000678 17 H -0.001255 0.000129 -0.000125 -0.000003 0.005663 0.000540 18 H 0.000942 0.000824 -0.000590 -0.000117 0.006062 -0.000722 19 O -0.003055 0.000251 -0.000406 -0.000251 0.045851 0.001714 20 O 0.014576 -0.000905 0.002986 0.000859 -0.171582 -0.042252 7 8 9 10 11 12 1 C 0.019581 -0.000005 -0.003441 0.001446 0.001509 0.000212 2 H -0.002827 0.000250 0.001794 0.000075 -0.000649 -0.000056 3 H 0.005727 0.000107 -0.002560 0.000111 0.000771 0.000056 4 H 0.000607 -0.000034 0.000066 0.000129 0.000072 0.000009 5 C -0.169096 -0.001491 0.049665 -0.009164 -0.021028 -0.003470 6 H -0.007527 0.000870 -0.001873 -0.000974 -0.000662 0.000093 7 C 0.059520 0.001446 -0.031061 0.007052 0.014461 0.002826 8 H 0.001446 0.001827 -0.002611 0.000235 0.000834 0.000165 9 C -0.031061 -0.002611 0.103522 0.000041 -0.037476 -0.007805 10 H 0.007052 0.000235 0.000041 0.000646 -0.000585 -0.000050 11 C 0.014461 0.000834 -0.037476 -0.000585 0.023377 0.003736 12 H 0.002826 0.000165 -0.007805 -0.000050 0.003736 0.001640 13 H 0.002783 0.000213 -0.011419 -0.000410 0.006039 0.000917 14 H -0.002653 -0.000259 0.009610 0.000353 -0.006531 -0.000968 15 O 0.027871 -0.000457 -0.005130 0.000349 0.003051 0.000526 16 O 0.002316 -0.000325 -0.000582 -0.000053 0.000255 0.000061 17 H -0.000795 0.000057 0.000318 0.000060 -0.000065 -0.000018 18 H 0.003074 -0.000042 0.001745 -0.000716 -0.003112 -0.000681 19 O -0.016911 0.000160 -0.014992 -0.002715 0.003221 0.000254 20 O 0.046926 0.000428 -0.016468 0.003618 0.009491 0.001206 13 14 15 16 17 18 1 C 0.000028 -0.000058 0.003434 0.004564 -0.001255 0.000942 2 H -0.000043 -0.000003 -0.000871 -0.001859 0.000129 0.000824 3 H 0.000030 -0.000022 0.001243 0.000824 -0.000125 -0.000590 4 H 0.000003 0.000002 0.000207 0.000831 -0.000003 -0.000117 5 C -0.001514 0.001299 -0.088710 -0.017997 0.005663 0.006062 6 H 0.000202 -0.000369 -0.003927 -0.000678 0.000540 -0.000722 7 C 0.002783 -0.002653 0.027871 0.002316 -0.000795 0.003074 8 H 0.000213 -0.000259 -0.000457 -0.000325 0.000057 -0.000042 9 C -0.011419 0.009610 -0.005130 -0.000582 0.000318 0.001745 10 H -0.000410 0.000353 0.000349 -0.000053 0.000060 -0.000716 11 C 0.006039 -0.006531 0.003051 0.000255 -0.000065 -0.003112 12 H 0.000917 -0.000968 0.000526 0.000061 -0.000018 -0.000681 13 H 0.001282 -0.001394 0.000177 0.000021 -0.000008 -0.000061 14 H -0.001394 0.001529 -0.000145 -0.000021 0.000006 0.000670 15 O 0.000177 -0.000145 0.144686 -0.005840 -0.000186 -0.001015 16 O 0.000021 -0.000021 -0.005840 0.013699 -0.001994 0.000142 17 H -0.000008 0.000006 -0.000186 -0.001994 0.002151 -0.000049 18 H -0.000061 0.000670 -0.001015 0.000142 -0.000049 0.007632 19 O 0.002517 -0.000745 -0.006251 -0.000965 0.000416 0.000417 20 O 0.000352 -0.000356 0.016966 0.002420 -0.001484 0.000279 19 20 1 C -0.003055 0.014576 2 H 0.000251 -0.000905 3 H -0.000406 0.002986 4 H -0.000251 0.000859 5 C 0.045851 -0.171582 6 H 0.001714 -0.042252 7 C -0.016911 0.046926 8 H 0.000160 0.000428 9 C -0.014992 -0.016468 10 H -0.002715 0.003618 11 C 0.003221 0.009491 12 H 0.000254 0.001206 13 H 0.002517 0.000352 14 H -0.000745 -0.000356 15 O -0.006251 0.016966 16 O -0.000965 0.002420 17 H 0.000416 -0.001484 18 H 0.000417 0.000279 19 O 0.069512 -0.033137 20 O -0.033137 0.532560 Mulliken charges and spin densities: 1 2 1 C -1.026605 0.007452 2 H 0.269891 0.016304 3 H 0.303369 -0.004163 4 H 0.258768 0.001784 5 C 0.828123 0.553749 6 H 0.346686 -0.075829 7 C -0.552986 -0.036679 8 H 0.223304 0.001367 9 C 0.672622 0.031344 10 H 0.353607 -0.000552 11 C -1.120701 -0.003291 12 H 0.249184 -0.001349 13 H 0.244172 -0.000284 14 H 0.274072 -0.000057 15 O -0.509034 0.085978 16 O -0.320482 -0.005181 17 H 0.184180 0.003358 18 H 0.352231 0.014679 19 O -0.483938 0.044887 20 O -0.546465 0.366484 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.194577 0.021377 5 C 0.828123 0.553749 7 C 0.022550 -0.020633 9 C 1.026230 0.030792 11 C -0.353273 -0.004982 15 O -0.509034 0.085978 16 O -0.136302 -0.001823 19 O -0.483938 0.044887 20 O -0.199779 0.290655 APT charges: 1 1 C -2.116609 2 H 0.761666 3 H 0.436977 4 H 0.732420 5 C 0.484621 6 H 0.404710 7 C -1.243376 8 H 0.507817 9 C 0.404912 10 H 0.683771 11 C -2.658815 12 H 0.551798 13 H 0.856526 14 H 0.700812 15 O -0.104289 16 O -0.871526 17 H 0.675850 18 H 0.692052 19 O -0.401245 20 O -0.498070 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185546 5 C 0.484621 7 C -0.043507 9 C 1.088683 11 C -0.549680 15 O -0.104289 16 O -0.195677 19 O -0.401245 20 O -0.093360 Electronic spatial extent (au): = 1428.9420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1400 Y= -2.4513 Z= 0.1230 Tot= 2.4583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5405 YY= -56.5884 ZZ= -53.8329 XY= -7.5156 XZ= -0.4037 YZ= -3.9417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1134 YY= -1.9345 ZZ= 0.8211 XY= -7.5156 XZ= -0.4037 YZ= -3.9417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2892 YYY= 1.6743 ZZZ= -5.7884 XYY= -15.5945 XXY= 10.7896 XXZ= -1.5753 XZZ= -6.0743 YZZ= 4.6325 YYZ= -6.3005 XYZ= 7.4400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1188.7411 YYYY= -343.9042 ZZZZ= -255.5456 XXXY= -34.3251 XXXZ= 20.5281 YYYX= -15.5466 YYYZ= -9.8112 ZZZX= 15.2665 ZZZY= -3.9885 XXYY= -235.5809 XXZZ= -231.0531 YYZZ= -100.5886 XXYZ= -17.9714 YYXZ= 14.0505 ZZXY= -10.2629 N-N= 5.022481689518D+02 E-N=-2.171309911616D+03 KE= 4.946453250767D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.486 1.560 98.139 -0.777 3.185 86.464 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01312 14.75303 5.26425 4.92108 2 H(1) 0.01266 56.58184 20.18981 18.87367 3 H(1) 0.00018 0.80296 0.28652 0.26784 4 H(1) 0.00242 10.83877 3.86754 3.61543 5 C(13) 0.10002 112.43989 40.12135 37.50591 6 H(1) -0.01847 -82.57895 -29.46622 -27.54537 7 C(13) 0.00365 4.10181 1.46363 1.36822 8 H(1) 0.00008 0.35272 0.12586 0.11765 9 C(13) 0.00087 0.97369 0.34744 0.32479 10 H(1) 0.00020 0.90476 0.32284 0.30180 11 C(13) -0.00156 -1.75712 -0.62699 -0.58611 12 H(1) 0.00000 0.02053 0.00733 0.00685 13 H(1) 0.00002 0.08895 0.03174 0.02967 14 H(1) -0.00016 -0.71245 -0.25422 -0.23765 15 O(17) 0.01646 -9.97716 -3.56010 -3.32802 16 O(17) 0.02186 -13.25219 -4.72871 -4.42045 17 H(1) 0.00084 3.76350 1.34291 1.25537 18 H(1) 0.01157 51.73877 18.46168 17.25820 19 O(17) 0.01581 -9.58599 -3.42052 -3.19754 20 O(17) 0.04104 -24.87941 -8.87759 -8.29888 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010069 -0.000067 0.010137 2 Atom -0.003694 0.003854 -0.000159 3 Atom -0.007788 -0.003056 0.010844 4 Atom 0.004988 -0.006748 0.001760 5 Atom -0.282198 0.599710 -0.317512 6 Atom -0.005532 0.101342 -0.095809 7 Atom -0.007389 0.017643 -0.010254 8 Atom -0.000791 -0.001116 0.001908 9 Atom 0.012763 0.010667 -0.023430 10 Atom 0.002785 -0.000383 -0.002402 11 Atom 0.002505 -0.000183 -0.002323 12 Atom 0.001758 -0.001124 -0.000634 13 Atom 0.003230 -0.001176 -0.002054 14 Atom 0.002031 -0.000134 -0.001897 15 Atom 0.045237 0.247798 -0.293035 16 Atom -0.035567 0.038185 -0.002617 17 Atom 0.002756 -0.000410 -0.002347 18 Atom -0.001043 0.004710 -0.003667 19 Atom 0.149142 -0.041687 -0.107455 20 Atom 0.253937 0.332159 -0.586096 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.016345 -0.020938 -0.027859 2 Atom 0.005643 -0.003063 -0.003350 3 Atom 0.001490 0.000813 -0.006971 4 Atom 0.001310 -0.011235 0.000105 5 Atom 0.217733 0.032508 0.154985 6 Atom 0.138679 0.036423 0.059358 7 Atom -0.003785 -0.001445 0.015352 8 Atom -0.003562 -0.006307 0.005753 9 Atom 0.020738 0.005878 0.009567 10 Atom -0.003991 0.005030 -0.002986 11 Atom -0.002526 -0.001576 0.001118 12 Atom -0.001230 -0.002518 0.001209 13 Atom -0.001436 -0.000668 0.000234 14 Atom -0.001960 -0.000601 0.000485 15 Atom 0.413596 0.032693 0.061886 16 Atom -0.020663 -0.001690 0.012874 17 Atom -0.005487 0.004178 -0.001924 18 Atom -0.006387 -0.000807 -0.000331 19 Atom 0.178907 0.186597 0.066472 20 Atom 1.144004 0.513278 0.550341 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0238 -3.194 -1.140 -1.065 0.5040 0.4888 0.7121 1 C(13) Bbb -0.0221 -2.971 -1.060 -0.991 0.7500 -0.6566 -0.0802 Bcc 0.0459 6.165 2.200 2.056 -0.4284 -0.5745 0.6975 Baa -0.0069 -3.704 -1.322 -1.236 0.8922 -0.4031 0.2038 2 H(1) Bbb -0.0021 -1.097 -0.391 -0.366 0.0170 0.4808 0.8767 Bcc 0.0090 4.801 1.713 1.602 0.4513 0.7787 -0.4358 Baa -0.0088 -4.691 -1.674 -1.565 0.8598 -0.4690 -0.2021 3 H(1) Bbb -0.0049 -2.640 -0.942 -0.881 0.5106 0.7960 0.3251 Bcc 0.0137 7.331 2.616 2.445 0.0084 -0.3827 0.9238 Baa -0.0085 -4.530 -1.617 -1.511 0.5885 -0.4810 0.6499 4 H(1) Bbb -0.0063 -3.347 -1.194 -1.116 0.2862 0.8757 0.3890 Bcc 0.0148 7.877 2.811 2.628 0.7562 0.0429 -0.6530 Baa -0.3439 -46.147 -16.466 -15.393 0.2669 -0.2158 0.9393 5 C(13) Bbb -0.3319 -44.535 -15.891 -14.855 0.9374 -0.1683 -0.3050 Bcc 0.6758 90.682 32.358 30.248 0.2239 0.9618 0.1574 Baa -0.1125 -60.042 -21.425 -20.028 0.1132 -0.3332 0.9360 6 H(1) Bbb -0.0997 -53.193 -18.981 -17.743 0.8275 -0.4898 -0.2744 Bcc 0.2122 113.235 40.405 37.771 0.5499 0.8057 0.2203 Baa -0.0171 -2.288 -0.817 -0.763 -0.0226 -0.4066 0.9133 7 C(13) Bbb -0.0079 -1.059 -0.378 -0.353 0.9920 0.1043 0.0710 Bcc 0.0249 3.347 1.194 1.116 -0.1242 0.9076 0.4010 Baa -0.0063 -3.358 -1.198 -1.120 0.5539 -0.4187 0.7197 8 H(1) Bbb -0.0045 -2.406 -0.858 -0.803 0.6440 0.7633 -0.0515 Bcc 0.0108 5.764 2.057 1.923 -0.5278 0.4919 0.6924 Baa -0.0259 -3.481 -1.242 -1.161 -0.0165 -0.2441 0.9696 9 C(13) Bbb -0.0086 -1.151 -0.411 -0.384 0.7102 -0.6855 -0.1605 Bcc 0.0345 4.632 1.653 1.545 0.7038 0.6860 0.1846 Baa -0.0055 -2.957 -1.055 -0.986 -0.4551 0.1554 0.8768 10 H(1) Bbb -0.0031 -1.630 -0.582 -0.544 0.4975 0.8610 0.1056 Bcc 0.0086 4.587 1.637 1.530 0.7385 -0.4842 0.4692 Baa -0.0029 -0.386 -0.138 -0.129 0.1676 -0.2396 0.9563 11 C(13) Bbb -0.0017 -0.226 -0.081 -0.075 0.5440 0.8315 0.1130 Bcc 0.0046 0.612 0.218 0.204 0.8222 -0.5012 -0.2697 Baa -0.0024 -1.279 -0.456 -0.427 0.3756 -0.4213 0.8255 12 H(1) Bbb -0.0015 -0.811 -0.289 -0.270 0.4829 0.8492 0.2137 Bcc 0.0039 2.089 0.746 0.697 0.7911 -0.3183 -0.5224 Baa -0.0021 -1.143 -0.408 -0.381 0.0980 -0.0941 0.9907 13 H(1) Bbb -0.0016 -0.854 -0.305 -0.285 0.2922 0.9544 0.0618 Bcc 0.0037 1.997 0.713 0.666 0.9513 -0.2834 -0.1211 Baa -0.0020 -1.081 -0.386 -0.361 0.0472 -0.2020 0.9782 14 H(1) Bbb -0.0013 -0.680 -0.242 -0.227 0.5242 0.8386 0.1479 Bcc 0.0033 1.761 0.628 0.587 0.8503 -0.5058 -0.1455 Baa -0.3046 22.041 7.865 7.352 0.3038 -0.3277 0.8946 15 O(17) Bbb -0.2732 19.767 7.053 6.594 0.7281 -0.5258 -0.4399 Bcc 0.5778 -41.808 -14.918 -13.946 0.6145 0.7850 0.0789 Baa -0.0410 2.969 1.059 0.990 0.9649 0.2589 -0.0443 16 O(17) Bbb -0.0059 0.427 0.152 0.142 0.1067 -0.2323 0.9668 Bcc 0.0469 -3.396 -1.212 -1.133 -0.2400 0.9376 0.2518 Baa -0.0053 -2.818 -1.006 -0.940 0.6410 0.4878 -0.5926 17 H(1) Bbb -0.0034 -1.835 -0.655 -0.612 0.1319 0.6905 0.7112 Bcc 0.0087 4.654 1.661 1.552 0.7561 -0.5340 0.3783 Baa -0.0056 -2.966 -1.058 -0.989 0.7674 0.4906 0.4129 18 H(1) Bbb -0.0033 -1.750 -0.624 -0.584 -0.3402 -0.2342 0.9107 Bcc 0.0088 4.716 1.683 1.573 -0.5435 0.8393 0.0129 Baa -0.2121 15.346 5.476 5.119 -0.5403 0.2545 0.8020 19 O(17) Bbb -0.1291 9.339 3.333 3.115 -0.2546 0.8591 -0.4441 Bcc 0.3411 -24.685 -8.808 -8.234 0.8020 0.4441 0.3994 Baa -0.8585 62.122 22.167 20.722 -0.5286 0.7175 -0.4536 20 O(17) Bbb -0.8283 59.935 21.386 19.992 -0.5357 0.1326 0.8339 Bcc 1.6868 -122.057 -43.553 -40.714 0.6585 0.6838 0.3143 --------------------------------------------------------------------------------- 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 0.000559123 0.000336801 -0.000112960 2 1 0.001752552 0.004156394 -0.000204016 3 1 -0.001889853 0.000362739 -0.003369355 4 1 0.003282760 -0.001679718 -0.001341143 5 6 -0.003611055 -0.005255049 -0.006467457 6 1 0.008479671 0.007877082 0.002866227 7 6 0.000802094 0.000916046 0.001338648 8 1 -0.000171874 0.000663175 0.003734382 9 6 -0.002339437 0.005940804 -0.002344371 10 1 -0.000509490 -0.000179963 -0.003157770 11 6 -0.000996337 -0.000158026 0.000586915 12 1 -0.000457081 -0.000364609 0.003766927 13 1 -0.003436347 -0.001921984 -0.001166558 14 1 -0.001116122 0.003823241 -0.000577173 15 8 -0.008508346 0.007773055 0.011016361 16 8 0.016213624 0.001259327 -0.009350238 17 1 -0.000958738 -0.009971303 0.006614808 18 1 -0.000529792 0.004114174 -0.000871149 19 8 -0.009819369 -0.003831347 0.010318105 20 8 0.003254018 -0.013860841 -0.011280185 ------------------------------------------------------------------- Cartesian Forces: Max 0.016213624 RMS 0.005345950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017727731 RMS 0.004075814 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 --- -0.17515 0.00141 0.00197 0.00261 0.00422 Eigenvalues --- 0.01053 0.01618 0.02901 0.03467 0.03607 Eigenvalues --- 0.03936 0.04338 0.04430 0.04505 0.05577 Eigenvalues --- 0.05616 0.05815 0.07105 0.07422 0.10372 Eigenvalues --- 0.11487 0.12034 0.12305 0.13068 0.13900 Eigenvalues --- 0.14574 0.15054 0.16662 0.17489 0.18557 Eigenvalues --- 0.19293 0.21939 0.23893 0.24478 0.26166 Eigenvalues --- 0.27488 0.27723 0.29347 0.30654 0.31583 Eigenvalues --- 0.32101 0.32299 0.32960 0.33078 0.33136 Eigenvalues --- 0.33273 0.33538 0.33815 0.34211 0.42448 Eigenvalues --- 0.48187 0.60503 0.75936 1.54746 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 0.94778 -0.15749 -0.08872 -0.08739 0.08703 D13 D10 A30 D33 D9 1 0.06856 0.05158 -0.05126 -0.04949 -0.04704 RFO step: Lambda0=5.396454398D-04 Lambda=-4.41589890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04119588 RMS(Int)= 0.00132350 Iteration 2 RMS(Cart)= 0.00123046 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00001148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07928 -0.00442 0.00000 -0.01360 -0.01360 2.06568 R2 2.06909 -0.00378 0.00000 -0.01065 -0.01065 2.05843 R3 2.06415 -0.00387 0.00000 -0.01131 -0.01131 2.05284 R4 2.85901 -0.00689 0.00000 -0.01455 -0.01455 2.84446 R5 2.87782 -0.00809 0.00000 -0.02381 -0.02381 2.85401 R6 2.64248 -0.01070 0.00000 -0.01729 -0.01729 2.62519 R7 2.26466 -0.01192 0.00000 0.04434 0.04434 2.30899 R8 2.07134 -0.00375 0.00000 -0.01077 -0.01077 2.06057 R9 2.93075 -0.00721 0.00000 -0.02166 -0.02166 2.90909 R10 2.07808 -0.00420 0.00000 -0.01276 -0.01276 2.06532 R11 2.07557 -0.00316 0.00000 -0.00785 -0.00785 2.06772 R12 2.87721 -0.00666 0.00000 -0.01997 -0.01997 2.85725 R13 2.70758 -0.01015 0.00000 -0.02897 -0.02897 2.67861 R14 2.07057 -0.00376 0.00000 -0.01075 -0.01075 2.05983 R15 2.06813 -0.00408 0.00000 -0.01166 -0.01166 2.05646 R16 2.07082 -0.00400 0.00000 -0.01201 -0.01201 2.05881 R17 2.75290 -0.01773 0.00000 -0.07221 -0.07221 2.68069 R18 1.84450 -0.01198 0.00000 -0.02425 -0.02425 1.82025 R19 2.69017 -0.01561 0.00000 -0.07073 -0.07073 2.61944 A1 1.89306 0.00090 0.00000 0.00374 0.00373 1.89679 A2 1.89152 0.00089 0.00000 0.00606 0.00606 1.89758 A3 1.92192 -0.00098 0.00000 -0.00266 -0.00266 1.91926 A4 1.89584 0.00067 0.00000 0.00137 0.00136 1.89720 A5 1.91354 -0.00101 0.00000 -0.00824 -0.00825 1.90529 A6 1.94692 -0.00038 0.00000 0.00005 0.00004 1.94697 A7 2.06793 -0.00119 0.00000 -0.01770 -0.01770 2.05023 A8 2.02705 0.00052 0.00000 0.00275 0.00279 2.02985 A9 1.86696 0.00097 0.00000 0.01208 0.01208 1.87904 A10 1.90038 0.00022 0.00000 0.00334 0.00333 1.90372 A11 1.96021 -0.00143 0.00000 -0.01011 -0.01012 1.95009 A12 1.92479 0.00034 0.00000 0.00248 0.00245 1.92724 A13 1.89109 0.00052 0.00000 0.00117 0.00117 1.89226 A14 1.88378 0.00015 0.00000 0.00512 0.00511 1.88890 A15 1.90177 0.00025 0.00000 -0.00143 -0.00144 1.90034 A16 1.92108 0.00033 0.00000 -0.00430 -0.00430 1.91677 A17 1.96976 -0.00156 0.00000 -0.00502 -0.00502 1.96474 A18 1.89085 0.00063 0.00000 -0.00323 -0.00321 1.88764 A19 1.93288 0.00050 0.00000 0.00102 0.00098 1.93386 A20 1.88142 -0.00018 0.00000 0.00397 0.00394 1.88536 A21 1.86444 0.00034 0.00000 0.00828 0.00827 1.87271 A22 1.93339 -0.00074 0.00000 -0.00505 -0.00505 1.92833 A23 1.92801 -0.00040 0.00000 0.00156 0.00156 1.92957 A24 1.92162 -0.00042 0.00000 -0.00247 -0.00247 1.91914 A25 1.89482 0.00061 0.00000 0.00269 0.00269 1.89751 A26 1.89177 0.00051 0.00000 0.00093 0.00092 1.89269 A27 1.89326 0.00050 0.00000 0.00254 0.00254 1.89580 A28 1.91748 -0.00346 0.00000 0.00141 0.00141 1.91889 A29 1.74144 -0.00083 0.00000 0.02156 0.02156 1.76299 A30 1.87843 -0.00171 0.00000 0.00601 0.00601 1.88444 A31 1.73951 0.00046 0.00000 0.00820 0.00820 1.74771 D1 -1.16369 -0.00032 0.00000 -0.00208 -0.00210 -1.16579 D2 1.09665 0.00050 0.00000 0.00076 0.00076 1.09741 D3 0.91785 -0.00044 0.00000 -0.00421 -0.00422 0.91364 D4 -3.10499 0.00038 0.00000 -0.00137 -0.00136 -3.10635 D5 3.01859 -0.00053 0.00000 -0.00796 -0.00796 3.01062 D6 -1.00426 0.00029 0.00000 -0.00512 -0.00510 -1.00936 D7 2.52950 0.00082 0.00000 0.02689 0.02688 2.55638 D8 -1.65923 0.00072 0.00000 0.02421 0.02419 -1.63504 D9 0.46562 0.00030 0.00000 0.01718 0.01716 0.48278 D10 0.19769 0.00015 0.00000 0.02688 0.02691 0.22460 D11 2.29215 0.00005 0.00000 0.02420 0.02422 2.31637 D12 -1.86618 -0.00037 0.00000 0.01717 0.01718 -1.84900 D13 0.87584 -0.00013 0.00000 0.01297 0.01296 0.88880 D14 -3.05385 -0.00039 0.00000 0.00197 0.00198 -3.05187 D15 1.17679 0.00025 0.00000 -0.00465 -0.00465 1.17214 D16 -2.93724 0.00002 0.00000 -0.01024 -0.01024 -2.94747 D17 -0.87642 -0.00008 0.00000 -0.00510 -0.00510 -0.88151 D18 -3.00655 -0.00001 0.00000 -0.00600 -0.00600 -3.01256 D19 -0.83739 -0.00024 0.00000 -0.01160 -0.01160 -0.84899 D20 1.22343 -0.00035 0.00000 -0.00646 -0.00646 1.21697 D21 -0.96114 0.00060 0.00000 -0.00003 -0.00004 -0.96118 D22 1.20802 0.00037 0.00000 -0.00563 -0.00563 1.20239 D23 -3.01434 0.00027 0.00000 -0.00049 -0.00049 -3.01484 D24 1.05073 0.00011 0.00000 0.00278 0.00278 1.05351 D25 -3.13221 0.00013 0.00000 0.00388 0.00387 -3.12834 D26 -1.04153 0.00022 0.00000 0.00644 0.00644 -1.03509 D27 -3.06979 -0.00023 0.00000 -0.00581 -0.00581 -3.07559 D28 -0.96954 -0.00021 0.00000 -0.00471 -0.00472 -0.97426 D29 1.12115 -0.00012 0.00000 -0.00214 -0.00215 1.11899 D30 -1.02549 0.00002 0.00000 0.00428 0.00430 -1.02120 D31 1.07475 0.00004 0.00000 0.00538 0.00539 1.08014 D32 -3.11775 0.00014 0.00000 0.00795 0.00795 -3.10979 D33 1.22087 0.00130 0.00000 0.00412 0.00412 1.22499 D34 -0.85754 0.00066 0.00000 0.00880 0.00882 -0.84872 D35 -2.93554 -0.00002 0.00000 0.00110 0.00108 -2.93446 D36 1.95020 -0.00108 0.00000 -0.13186 -0.13186 1.81833 D37 -0.93699 0.00077 0.00000 0.00577 0.00577 -0.93122 Item Value Threshold Converged? Maximum Force 0.017728 0.000450 NO RMS Force 0.004076 0.000300 NO Maximum Displacement 0.180234 0.001800 NO RMS Displacement 0.041189 0.001200 NO Predicted change in Energy=-2.018530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484244 -0.869806 1.386509 2 1 0 -1.811497 -1.902668 1.241628 3 1 0 -0.747726 -0.846504 2.188705 4 1 0 -2.340820 -0.270899 1.682597 5 6 0 -0.854988 -0.347954 0.122625 6 1 0 -0.425191 0.855724 0.419007 7 6 0 0.448083 -0.972721 -0.316256 8 1 0 0.487474 -0.986569 -1.405863 9 6 0 1.662664 -0.183057 0.204363 10 1 0 1.719307 -0.265205 1.293996 11 6 0 2.959504 -0.624464 -0.435544 12 1 0 2.921512 -0.477894 -1.514991 13 1 0 3.796268 -0.055517 -0.035070 14 1 0 3.131083 -1.681889 -0.237119 15 8 0 -1.682107 -0.272026 -0.990910 16 8 0 -2.877451 0.416310 -0.659755 17 1 0 -2.716654 1.272472 -1.070787 18 1 0 0.516482 -2.003199 0.041391 19 8 0 1.474615 1.183139 -0.123262 20 8 0 0.447044 1.674806 0.666530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093110 0.000000 3 H 1.089276 1.773145 0.000000 4 H 1.086314 1.771244 1.767884 0.000000 5 C 1.505223 2.141077 2.128085 2.155725 0.000000 6 H 2.243904 3.194882 2.476578 2.556477 1.312024 7 C 2.577574 2.897844 2.778619 3.502278 1.510279 8 H 3.420329 3.624046 3.803454 4.248531 2.132207 9 C 3.431053 4.012826 3.191827 4.268581 2.524370 10 H 3.261418 3.892378 2.687874 4.078686 2.829480 11 C 4.809051 5.216240 4.547477 5.718826 3.865017 12 H 5.289894 5.659531 5.226523 6.161132 4.118327 13 H 5.528812 6.040608 5.120422 6.376568 4.663107 14 H 4.959525 5.163771 4.650554 5.968075 4.218715 15 O 2.459393 2.767663 3.363488 2.753461 1.389191 16 O 2.789680 3.182636 3.774142 2.499368 2.299255 17 H 3.485181 4.030891 4.357869 3.178737 2.741498 18 H 2.663987 2.621099 2.747203 3.722713 2.151131 19 O 3.904976 4.709953 3.795187 4.464628 2.798527 20 O 3.274644 4.269667 3.178285 3.548288 2.466308 6 7 8 9 10 6 H 0.000000 7 C 2.155558 0.000000 8 H 2.749027 1.090407 0.000000 9 C 2.341854 1.539423 2.149310 0.000000 10 H 2.573123 2.170140 3.054018 1.094193 0.000000 11 C 3.791751 2.538257 2.680219 1.511990 2.158348 12 H 4.088925 2.792789 2.489016 2.151233 3.062832 13 H 4.342495 3.482912 3.700548 2.150781 2.474702 14 H 4.417812 2.776269 2.972895 2.144214 2.518813 15 O 2.199892 2.341760 2.321602 3.553039 4.097617 16 O 2.714846 3.620300 3.721218 4.660321 5.041011 17 H 2.764772 3.952944 3.934714 4.787797 5.256843 18 H 3.033608 1.092920 1.768876 2.157130 2.456916 19 O 2.002629 2.395568 2.706870 1.417460 2.041126 20 O 1.221866 2.824051 3.373331 2.267815 2.403333 11 12 13 14 15 11 C 0.000000 12 H 1.090014 0.000000 13 H 1.088234 1.770245 0.000000 14 H 1.089477 1.768185 1.768723 0.000000 15 O 4.687984 4.637925 5.565348 5.071756 0.000000 16 O 5.933256 5.929502 6.719478 6.378365 1.418562 17 H 6.018361 5.920304 6.727140 6.604488 1.860682 18 H 2.845477 3.245466 3.815273 2.648952 2.982683 19 O 2.360051 2.605657 2.632892 3.311379 3.582627 20 O 3.579617 3.939053 3.834522 4.391815 3.327243 16 17 18 19 20 16 O 0.000000 17 H 0.963232 0.000000 18 H 4.226630 4.734989 0.000000 19 O 4.451554 4.297967 3.331348 0.000000 20 O 3.794089 3.631684 3.731399 1.386149 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 -1.474526 -0.872663 1.396130 2 1 0 -1.802956 -1.904562 1.247111 3 1 0 -0.733705 -0.854211 2.194481 4 1 0 -2.329266 -0.275149 1.700228 5 6 0 -0.851857 -0.343826 0.131887 6 1 0 -0.420004 0.857983 0.432827 7 6 0 0.448595 -0.966547 -0.317545 8 1 0 0.482132 -0.974183 -1.407409 9 6 0 1.666262 -0.180309 0.201048 10 1 0 1.728720 -0.268701 1.289875 11 6 0 2.959476 -0.618521 -0.448323 12 1 0 2.915749 -0.465773 -1.526695 13 1 0 3.798600 -0.052175 -0.049103 14 1 0 3.131702 -1.677125 -0.256864 15 8 0 -1.684910 -0.261239 -0.976740 16 8 0 -2.878190 0.425626 -0.635246 17 1 0 -2.719265 1.284064 -1.042239 18 1 0 0.518508 -1.999076 0.033839 19 8 0 1.476993 1.187804 -0.117755 20 8 0 0.453868 1.675322 0.680337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7143903 0.9744932 0.9050226 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 507.9415445423 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 = 507.9298548579 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000463 -0.002052 -0.000699 Ang= -0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.828636704 A.U. after 16 cycles NFock= 16 Conv=0.59D-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 -0.000046839 -0.000184627 0.000063653 2 1 -0.000032655 -0.000044308 0.000039692 3 1 -0.000004372 -0.000006930 0.000012690 4 1 0.000001055 0.000034631 0.000025212 5 6 -0.000135056 -0.000306645 -0.000055199 6 1 -0.000115501 0.000329357 -0.000117834 7 6 0.000120332 -0.000157612 0.000012269 8 1 0.000024514 0.000145936 -0.000026305 9 6 0.000237402 -0.000476259 0.000163742 10 1 -0.000045581 0.000021885 -0.000026271 11 6 0.000122460 -0.000045482 0.000019035 12 1 -0.000002607 0.000001265 -0.000008086 13 1 0.000030882 0.000002545 0.000011261 14 1 -0.000018219 -0.000011767 -0.000018152 15 8 0.001247557 -0.001537511 -0.000441309 16 8 -0.001772957 0.000601874 0.000220400 17 1 0.000075716 0.000595243 0.000064229 18 1 0.000009517 -0.000045087 -0.000099836 19 8 0.000641127 -0.000108937 -0.000785608 20 8 -0.000336776 0.001192428 0.000946417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772957 RMS 0.000451098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002853004 RMS 0.000613000 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 --- -0.17290 -0.00067 0.00163 0.00199 0.00269 Eigenvalues --- 0.01044 0.01622 0.02899 0.03472 0.03597 Eigenvalues --- 0.03934 0.04339 0.04430 0.04504 0.05575 Eigenvalues --- 0.05616 0.05815 0.07108 0.07421 0.10372 Eigenvalues --- 0.11488 0.12033 0.12305 0.13066 0.13902 Eigenvalues --- 0.14574 0.15054 0.16788 0.17612 0.18612 Eigenvalues --- 0.19298 0.21965 0.23935 0.24575 0.26178 Eigenvalues --- 0.27537 0.28006 0.29376 0.30796 0.31566 Eigenvalues --- 0.32102 0.32285 0.32967 0.33080 0.33144 Eigenvalues --- 0.33278 0.33532 0.33823 0.34252 0.42703 Eigenvalues --- 0.48254 0.60502 0.75939 1.55631 Eigenvectors required to have negative eigenvalues: R7 R19 R6 A11 A18 1 0.94916 -0.15103 0.08801 -0.08638 -0.08623 D13 D10 A30 D9 D33 1 0.06946 0.05029 -0.04997 -0.04876 -0.04868 RFO step: Lambda0=7.024852289D-06 Lambda=-1.06695757D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10785704 RMS(Int)= 0.05957785 Iteration 2 RMS(Cart)= 0.03300971 RMS(Int)= 0.03860019 Iteration 3 RMS(Cart)= 0.03534254 RMS(Int)= 0.01743990 Iteration 4 RMS(Cart)= 0.02859536 RMS(Int)= 0.00237624 Iteration 5 RMS(Cart)= 0.00222333 RMS(Int)= 0.00001407 Iteration 6 RMS(Cart)= 0.00000780 RMS(Int)= 0.00001334 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06568 0.00005 0.00000 -0.00090 -0.00090 2.06478 R2 2.05843 0.00001 0.00000 -0.00066 -0.00066 2.05778 R3 2.05284 0.00003 0.00000 -0.00028 -0.00028 2.05255 R4 2.84446 0.00022 0.00000 0.00197 0.00197 2.84643 R5 2.85401 0.00021 0.00000 -0.00305 -0.00305 2.85096 R6 2.62519 0.00037 0.00000 0.00337 0.00337 2.62856 R7 2.30899 -0.00012 0.00000 0.01354 0.01354 2.32253 R8 2.06057 0.00003 0.00000 -0.00068 -0.00068 2.05989 R9 2.90909 0.00093 0.00000 -0.00368 -0.00368 2.90541 R10 2.06532 0.00001 0.00000 0.00038 0.00038 2.06570 R11 2.06772 -0.00003 0.00000 -0.00075 -0.00075 2.06698 R12 2.85725 0.00013 0.00000 -0.00028 -0.00028 2.85697 R13 2.67861 0.00133 0.00000 0.00800 0.00800 2.68661 R14 2.05983 0.00001 0.00000 -0.00062 -0.00062 2.05921 R15 2.05646 0.00003 0.00000 -0.00067 -0.00067 2.05579 R16 2.05881 0.00001 0.00000 -0.00092 -0.00092 2.05789 R17 2.68069 0.00208 0.00000 0.01560 0.01560 2.69629 R18 1.82025 0.00052 0.00000 0.00841 0.00841 1.82866 R19 2.61944 0.00135 0.00000 0.01112 0.01112 2.63056 A1 1.89679 -0.00003 0.00000 0.00153 0.00154 1.89832 A2 1.89758 -0.00001 0.00000 -0.00011 -0.00012 1.89745 A3 1.91926 0.00008 0.00000 -0.00422 -0.00423 1.91503 A4 1.89720 -0.00002 0.00000 0.00026 0.00027 1.89746 A5 1.90529 0.00000 0.00000 0.00503 0.00503 1.91032 A6 1.94697 -0.00002 0.00000 -0.00237 -0.00238 1.94459 A7 2.05023 -0.00004 0.00000 -0.00405 -0.00406 2.04617 A8 2.02985 -0.00008 0.00000 -0.00104 -0.00105 2.02880 A9 1.87904 0.00005 0.00000 0.01057 0.01057 1.88961 A10 1.90372 -0.00041 0.00000 0.00107 0.00099 1.90470 A11 1.95009 0.00199 0.00000 -0.00950 -0.00953 1.94056 A12 1.92724 -0.00074 0.00000 0.00379 0.00380 1.93104 A13 1.89226 -0.00056 0.00000 -0.00750 -0.00753 1.88473 A14 1.88890 0.00027 0.00000 0.00696 0.00696 1.89586 A15 1.90034 -0.00058 0.00000 0.00548 0.00550 1.90584 A16 1.91677 0.00007 0.00000 0.00239 0.00239 1.91916 A17 1.96474 -0.00099 0.00000 0.00154 0.00152 1.96626 A18 1.88764 0.00166 0.00000 -0.00885 -0.00885 1.87879 A19 1.93386 0.00032 0.00000 0.00158 0.00158 1.93544 A20 1.88536 -0.00020 0.00000 0.00447 0.00447 1.88983 A21 1.87271 -0.00081 0.00000 -0.00135 -0.00136 1.87135 A22 1.92833 -0.00001 0.00000 -0.00106 -0.00106 1.92727 A23 1.92957 0.00003 0.00000 0.00152 0.00153 1.93110 A24 1.91914 -0.00002 0.00000 -0.00180 -0.00180 1.91734 A25 1.89751 0.00000 0.00000 0.00068 0.00068 1.89819 A26 1.89269 0.00000 0.00000 -0.00090 -0.00090 1.89179 A27 1.89580 0.00000 0.00000 0.00158 0.00158 1.89738 A28 1.91889 0.00024 0.00000 0.01276 0.01276 1.93165 A29 1.76299 0.00026 0.00000 0.02672 0.02672 1.78971 A30 1.88444 0.00285 0.00000 0.00745 0.00745 1.89189 A31 1.74771 0.00036 0.00000 0.00178 0.00178 1.74950 D1 -1.16579 0.00002 0.00000 -0.02265 -0.02264 -1.18842 D2 1.09741 -0.00004 0.00000 -0.01168 -0.01168 1.08574 D3 0.91364 0.00003 0.00000 -0.02024 -0.02024 0.89339 D4 -3.10635 -0.00002 0.00000 -0.00928 -0.00928 -3.11563 D5 3.01062 0.00000 0.00000 -0.01810 -0.01810 2.99252 D6 -1.00936 -0.00006 0.00000 -0.00713 -0.00714 -1.01650 D7 2.55638 -0.00020 0.00000 0.19037 0.19038 2.74676 D8 -1.63504 0.00007 0.00000 0.17577 0.17578 -1.45927 D9 0.48278 0.00017 0.00000 0.17893 0.17892 0.66169 D10 0.22460 -0.00010 0.00000 0.18489 0.18490 0.40950 D11 2.31637 0.00018 0.00000 0.17030 0.17030 2.48666 D12 -1.84900 0.00027 0.00000 0.17345 0.17344 -1.67556 D13 0.88880 0.00015 0.00000 0.09673 0.09672 0.98552 D14 -3.05187 0.00007 0.00000 0.10045 0.10047 -2.95141 D15 1.17214 0.00005 0.00000 -0.11208 -0.11211 1.06004 D16 -2.94747 -0.00019 0.00000 -0.10715 -0.10718 -3.05465 D17 -0.88151 -0.00072 0.00000 -0.11365 -0.11368 -0.99519 D18 -3.01256 0.00040 0.00000 -0.12153 -0.12151 -3.13407 D19 -0.84899 0.00015 0.00000 -0.11660 -0.11658 -0.96557 D20 1.21697 -0.00037 0.00000 -0.12311 -0.12308 1.09389 D21 -0.96118 0.00008 0.00000 -0.11439 -0.11439 -1.07557 D22 1.20239 -0.00016 0.00000 -0.10946 -0.10946 1.09293 D23 -3.01484 -0.00068 0.00000 -0.11596 -0.11596 -3.13080 D24 1.05351 0.00044 0.00000 0.00434 0.00434 1.05785 D25 -3.12834 0.00045 0.00000 0.00549 0.00549 -3.12285 D26 -1.03509 0.00046 0.00000 0.00727 0.00726 -1.02782 D27 -3.07559 0.00005 0.00000 0.00976 0.00977 -3.06583 D28 -0.97426 0.00006 0.00000 0.01092 0.01092 -0.96334 D29 1.11899 0.00007 0.00000 0.01269 0.01269 1.13168 D30 -1.02120 -0.00049 0.00000 0.01521 0.01521 -1.00598 D31 1.08014 -0.00049 0.00000 0.01636 0.01637 1.09651 D32 -3.10979 -0.00048 0.00000 0.01814 0.01814 -3.09166 D33 1.22499 0.00109 0.00000 0.00385 0.00383 1.22882 D34 -0.84872 0.00020 0.00000 0.00342 0.00343 -0.84529 D35 -2.93446 0.00038 0.00000 -0.00013 -0.00012 -2.93458 D36 1.81833 -0.00050 0.00000 -0.75522 -0.75522 1.06311 D37 -0.93122 -0.00071 0.00000 0.03672 0.03672 -0.89450 Item Value Threshold Converged? Maximum Force 0.002853 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.900929 0.001800 NO RMS Displacement 0.152395 0.001200 NO Predicted change in Energy=-9.315173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414588 -0.834969 1.371055 2 1 0 -1.703492 -1.886521 1.303062 3 1 0 -0.637955 -0.733258 2.127535 4 1 0 -2.279667 -0.255099 1.679508 5 6 0 -0.884130 -0.366545 0.041385 6 1 0 -0.460068 0.889502 0.268209 7 6 0 0.430416 -0.945285 -0.420243 8 1 0 0.498593 -0.856817 -1.504555 9 6 0 1.617993 -0.185940 0.193670 10 1 0 1.585233 -0.260564 1.284427 11 6 0 2.950858 -0.660259 -0.339395 12 1 0 3.003969 -0.511399 -1.417558 13 1 0 3.767358 -0.115440 0.129626 14 1 0 3.075190 -1.722184 -0.132631 15 8 0 -1.776287 -0.405795 -1.025069 16 8 0 -2.948819 0.351425 -0.729114 17 1 0 -2.595296 1.242037 -0.594036 18 1 0 0.501807 -2.002331 -0.151040 19 8 0 1.485015 1.183642 -0.163782 20 8 0 0.407229 1.717877 0.536738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092634 0.000000 3 H 1.088928 1.773454 0.000000 4 H 1.086165 1.770657 1.767649 0.000000 5 C 1.506264 2.138577 2.132393 2.154853 0.000000 6 H 2.258579 3.212993 2.474284 2.571539 1.344966 7 C 2.573900 2.899874 2.770838 3.497122 1.508665 8 H 3.453965 3.713783 3.807767 4.268378 2.131248 9 C 3.317231 3.892941 3.021372 4.171840 2.513250 10 H 3.055548 3.668759 2.424218 3.885045 2.766612 11 C 4.691832 5.085702 4.355531 5.621256 3.865022 12 H 5.234951 5.608291 5.087290 6.129790 4.155335 13 H 5.376935 5.868891 4.876487 6.244050 4.659097 14 H 4.817295 4.992397 4.458001 5.840435 4.188586 15 O 2.460982 2.760081 3.367780 2.755148 1.390974 16 O 2.858690 3.269401 3.831066 2.572371 2.317778 17 H 3.093478 3.765922 3.891005 2.740445 2.432979 18 H 2.711471 2.644081 2.846314 3.760362 2.152590 19 O 3.852040 4.663058 3.664920 4.431763 2.838665 20 O 3.245324 4.246655 3.103402 3.523913 2.501559 6 7 8 9 10 6 H 0.000000 7 C 2.152527 0.000000 8 H 2.666713 1.090049 0.000000 9 C 2.341040 1.537476 2.141752 0.000000 10 H 2.557070 2.169873 3.052004 1.093797 0.000000 11 C 3.795440 2.537796 2.722102 1.511843 2.159048 12 H 4.099255 2.793935 2.530572 2.150095 3.062100 13 H 4.347442 3.482267 3.728943 2.151475 2.473115 14 H 4.413573 2.771484 3.044649 2.142415 2.522769 15 O 2.254506 2.350830 2.368208 3.613142 4.081015 16 O 2.734605 3.632642 3.734409 4.689996 4.998651 17 H 2.329580 3.737581 3.847906 4.517898 4.823200 18 H 3.076308 1.093122 1.773194 2.159624 2.503624 19 O 2.014071 2.389620 2.633282 1.421693 2.047702 20 O 1.229031 2.829980 3.286986 2.282140 2.420942 11 12 13 14 15 11 C 0.000000 12 H 1.089686 0.000000 13 H 1.087878 1.770119 0.000000 14 H 1.088988 1.766949 1.769039 0.000000 15 O 4.783388 4.797505 5.670064 5.105503 0.000000 16 O 5.998465 6.054264 6.786931 6.398776 1.426816 17 H 5.868850 5.924905 6.545976 6.415132 1.889951 18 H 2.799016 3.176125 3.781925 2.588653 2.915916 19 O 2.362098 2.598527 2.642498 3.312621 3.728835 20 O 3.590709 3.941067 3.849320 4.404554 3.423005 16 17 18 19 20 16 O 0.000000 17 H 0.967685 0.000000 18 H 4.216771 4.507129 0.000000 19 O 4.546545 4.103348 3.334260 0.000000 20 O 3.838311 3.243490 3.784433 1.392034 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 -1.360944 -0.747873 1.477530 2 1 0 -1.661355 -1.798196 1.456914 3 1 0 -0.563643 -0.625850 2.209094 4 1 0 -2.212102 -0.147921 1.786307 5 6 0 -0.861518 -0.335223 0.117705 6 1 0 -0.419889 0.924010 0.285724 7 6 0 0.434885 -0.944440 -0.355860 8 1 0 0.475158 -0.897467 -1.444152 9 6 0 1.645336 -0.174882 0.197694 10 1 0 1.640766 -0.208145 1.290976 11 6 0 2.959136 -0.682630 -0.351660 12 1 0 2.985076 -0.574924 -1.435699 13 1 0 3.792818 -0.129045 0.074952 14 1 0 3.078975 -1.737268 -0.108202 15 8 0 -1.781921 -0.405279 -0.922853 16 8 0 -2.939085 0.374594 -0.625242 17 1 0 -2.573808 1.265951 -0.533213 18 1 0 0.503502 -1.991311 -0.048831 19 8 0 1.515739 1.181609 -0.207701 20 8 0 0.461910 1.752882 0.500006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7235594 0.9682024 0.8919857 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 506.8938836957 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 506.8818075281 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999292 0.036660 -0.008405 -0.000021 Ang= 4.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.826102956 A.U. after 18 cycles NFock= 18 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 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 -0.000122735 0.000576122 -0.000278511 2 1 -0.000203954 -0.000015910 -0.000062888 3 1 -0.000419979 0.000152913 0.000228529 4 1 -0.000529014 -0.000282278 0.000536401 5 6 -0.001505320 -0.000004850 -0.002392471 6 1 0.001647764 0.000199825 0.000231790 7 6 -0.000299263 0.000771652 0.000351767 8 1 -0.000316515 -0.000834035 -0.000211653 9 6 -0.000565837 0.001008251 -0.000699683 10 1 0.000490538 0.000246951 0.000096469 11 6 -0.000325495 0.000271344 -0.000280659 12 1 0.000086846 0.000026203 -0.000197301 13 1 0.000096386 0.000150889 0.000018234 14 1 0.000188897 -0.000181566 0.000201741 15 8 0.002703273 0.006176795 0.002110780 16 8 0.002253691 -0.002642381 0.004078381 17 1 -0.000299695 -0.000346540 -0.003494082 18 1 -0.000060750 -0.000124965 0.000336873 19 8 -0.001364559 0.000543288 0.001663848 20 8 -0.001454279 -0.005691708 -0.002237563 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176795 RMS 0.001591679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011868880 RMS 0.002392403 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 --- -0.17288 0.00095 0.00194 0.00262 0.00749 Eigenvalues --- 0.01050 0.01625 0.02899 0.03472 0.03607 Eigenvalues --- 0.03936 0.04338 0.04430 0.04504 0.05576 Eigenvalues --- 0.05617 0.05818 0.07108 0.07421 0.10372 Eigenvalues --- 0.11487 0.12034 0.12304 0.13066 0.13903 Eigenvalues --- 0.14575 0.15054 0.16788 0.17613 0.18614 Eigenvalues --- 0.19298 0.21967 0.23937 0.24581 0.26199 Eigenvalues --- 0.27541 0.28006 0.29377 0.30798 0.31566 Eigenvalues --- 0.32102 0.32285 0.32967 0.33080 0.33144 Eigenvalues --- 0.33278 0.33532 0.33823 0.34252 0.42735 Eigenvalues --- 0.48256 0.60503 0.75944 1.56302 Eigenvectors required to have negative eigenvalues: R7 R19 R6 A11 A18 1 0.94920 -0.15082 0.08815 -0.08658 -0.08613 D13 D10 A30 D33 D3 1 0.07076 0.05270 -0.04980 -0.04864 0.04721 RFO step: Lambda0=2.174533886D-05 Lambda=-3.84202372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04528931 RMS(Int)= 0.03250936 Iteration 2 RMS(Cart)= 0.03545672 RMS(Int)= 0.01183723 Iteration 3 RMS(Cart)= 0.01882471 RMS(Int)= 0.00102542 Iteration 4 RMS(Cart)= 0.00098955 RMS(Int)= 0.00000365 Iteration 5 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000343 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 0.00007 0.00000 0.00074 0.00074 2.06552 R2 2.05778 -0.00013 0.00000 0.00004 0.00004 2.05782 R3 2.05255 0.00042 0.00000 0.00082 0.00082 2.05337 R4 2.84643 0.00069 0.00000 0.00106 0.00106 2.84749 R5 2.85096 -0.00003 0.00000 0.00151 0.00151 2.85248 R6 2.62856 -0.00514 0.00000 -0.00875 -0.00875 2.61981 R7 2.32253 -0.00135 0.00000 -0.00769 -0.00769 2.31484 R8 2.05989 0.00012 0.00000 0.00091 0.00091 2.06081 R9 2.90541 -0.00310 0.00000 0.00023 0.00023 2.90564 R10 2.06570 0.00020 0.00000 0.00024 0.00024 2.06594 R11 2.06698 0.00006 0.00000 0.00053 0.00053 2.06750 R12 2.85697 0.00005 0.00000 0.00023 0.00023 2.85720 R13 2.68661 -0.00457 0.00000 -0.00420 -0.00420 2.68241 R14 2.05921 0.00020 0.00000 0.00066 0.00066 2.05987 R15 2.05579 0.00016 0.00000 0.00069 0.00069 2.05648 R16 2.05789 0.00024 0.00000 0.00079 0.00079 2.05868 R17 2.69629 -0.00307 0.00000 -0.00764 -0.00764 2.68865 R18 1.82866 -0.00092 0.00000 -0.00553 -0.00553 1.82312 R19 2.63056 -0.00327 0.00000 -0.00825 -0.00825 2.62232 A1 1.89832 -0.00001 0.00000 -0.00013 -0.00013 1.89820 A2 1.89745 -0.00048 0.00000 -0.00205 -0.00205 1.89540 A3 1.91503 -0.00027 0.00000 0.00224 0.00224 1.91727 A4 1.89746 -0.00053 0.00000 -0.00207 -0.00207 1.89539 A5 1.91032 0.00047 0.00000 -0.00077 -0.00077 1.90955 A6 1.94459 0.00079 0.00000 0.00268 0.00268 1.94727 A7 2.04617 0.00139 0.00000 0.00295 0.00294 2.04911 A8 2.02880 -0.00054 0.00000 -0.00049 -0.00049 2.02831 A9 1.88961 -0.00041 0.00000 -0.00562 -0.00562 1.88399 A10 1.90470 0.00110 0.00000 -0.00462 -0.00462 1.90008 A11 1.94056 -0.00714 0.00000 0.00358 0.00357 1.94412 A12 1.93104 0.00286 0.00000 0.00225 0.00223 1.93327 A13 1.88473 0.00191 0.00000 0.00099 0.00100 1.88573 A14 1.89586 -0.00110 0.00000 -0.00513 -0.00513 1.89073 A15 1.90584 0.00245 0.00000 0.00267 0.00266 1.90850 A16 1.91916 -0.00030 0.00000 0.00191 0.00191 1.92107 A17 1.96626 0.00437 0.00000 0.00097 0.00097 1.96723 A18 1.87879 -0.00670 0.00000 0.00108 0.00108 1.87987 A19 1.93544 -0.00141 0.00000 -0.00078 -0.00078 1.93465 A20 1.88983 0.00060 0.00000 -0.00538 -0.00538 1.88445 A21 1.87135 0.00324 0.00000 0.00194 0.00194 1.87329 A22 1.92727 0.00011 0.00000 0.00133 0.00133 1.92861 A23 1.93110 -0.00011 0.00000 -0.00155 -0.00155 1.92955 A24 1.91734 0.00012 0.00000 0.00152 0.00152 1.91886 A25 1.89819 -0.00005 0.00000 -0.00089 -0.00088 1.89731 A26 1.89179 -0.00001 0.00000 0.00086 0.00085 1.89264 A27 1.89738 -0.00006 0.00000 -0.00129 -0.00129 1.89609 A28 1.93165 -0.00079 0.00000 -0.00849 -0.00849 1.92317 A29 1.78971 -0.00087 0.00000 -0.01860 -0.01860 1.77111 A30 1.89189 -0.01187 0.00000 -0.00689 -0.00689 1.88500 A31 1.74950 -0.00199 0.00000 0.00217 0.00217 1.75167 D1 -1.18842 -0.00015 0.00000 0.00983 0.00983 -1.17859 D2 1.08574 0.00013 0.00000 0.00371 0.00371 1.08944 D3 0.89339 -0.00003 0.00000 0.01056 0.01057 0.90396 D4 -3.11563 0.00024 0.00000 0.00444 0.00444 -3.11119 D5 2.99252 0.00012 0.00000 0.00917 0.00917 3.00170 D6 -1.01650 0.00040 0.00000 0.00305 0.00305 -1.01345 D7 2.74676 0.00024 0.00000 -0.06339 -0.06338 2.68338 D8 -1.45927 -0.00107 0.00000 -0.06291 -0.06292 -1.52218 D9 0.66169 -0.00084 0.00000 -0.05554 -0.05554 0.60615 D10 0.40950 0.00014 0.00000 -0.05968 -0.05967 0.34983 D11 2.48666 -0.00117 0.00000 -0.05920 -0.05920 2.42746 D12 -1.67556 -0.00095 0.00000 -0.05183 -0.05183 -1.72739 D13 0.98552 -0.00114 0.00000 -0.05966 -0.05967 0.92585 D14 -2.95141 -0.00003 0.00000 -0.06152 -0.06151 -3.01292 D15 1.06004 0.00002 0.00000 0.04175 0.04175 1.10178 D16 -3.05465 0.00112 0.00000 0.04287 0.04287 -3.01178 D17 -0.99519 0.00335 0.00000 0.04652 0.04652 -0.94867 D18 -3.13407 -0.00167 0.00000 0.03883 0.03883 -3.09523 D19 -0.96557 -0.00057 0.00000 0.03995 0.03995 -0.92561 D20 1.09389 0.00166 0.00000 0.04360 0.04360 1.13750 D21 -1.07557 -0.00055 0.00000 0.03475 0.03474 -1.04083 D22 1.09293 0.00055 0.00000 0.03586 0.03586 1.12879 D23 -3.13080 0.00278 0.00000 0.03952 0.03951 -3.09129 D24 1.05785 -0.00179 0.00000 -0.00531 -0.00531 1.05254 D25 -3.12285 -0.00186 0.00000 -0.00656 -0.00655 -3.12940 D26 -1.02782 -0.00192 0.00000 -0.00816 -0.00816 -1.03599 D27 -3.06583 -0.00003 0.00000 -0.00269 -0.00268 -3.06851 D28 -0.96334 -0.00010 0.00000 -0.00393 -0.00393 -0.96727 D29 1.13168 -0.00017 0.00000 -0.00554 -0.00554 1.12614 D30 -1.00598 0.00184 0.00000 -0.00844 -0.00844 -1.01442 D31 1.09651 0.00178 0.00000 -0.00969 -0.00969 1.08682 D32 -3.09166 0.00171 0.00000 -0.01130 -0.01130 -3.10295 D33 1.22882 -0.00498 0.00000 -0.00481 -0.00481 1.22401 D34 -0.84529 -0.00124 0.00000 -0.00474 -0.00474 -0.85003 D35 -2.93458 -0.00170 0.00000 -0.00196 -0.00196 -2.93653 D36 1.06311 0.00601 0.00000 0.50089 0.50089 1.56401 D37 -0.89450 0.00116 0.00000 -0.02200 -0.02200 -0.91650 Item Value Threshold Converged? Maximum Force 0.011869 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.614806 0.001800 NO RMS Displacement 0.085000 0.001200 NO Predicted change in Energy=-2.478861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434945 -0.846898 1.388628 2 1 0 -1.743055 -1.890796 1.288399 3 1 0 -0.671289 -0.779884 2.162031 4 1 0 -2.295071 -0.259982 1.699128 5 6 0 -0.869397 -0.352626 0.082347 6 1 0 -0.444403 0.868880 0.338326 7 6 0 0.436900 -0.951193 -0.380030 8 1 0 0.489669 -0.885437 -1.467297 9 6 0 1.639584 -0.190325 0.202063 10 1 0 1.645275 -0.275109 1.292835 11 6 0 2.957603 -0.648479 -0.380136 12 1 0 2.973172 -0.492730 -1.458875 13 1 0 3.783873 -0.096944 0.064120 14 1 0 3.101813 -1.710177 -0.183135 15 8 0 -1.739782 -0.341492 -0.996660 16 8 0 -2.927437 0.366959 -0.662221 17 1 0 -2.693062 1.266788 -0.919377 18 1 0 0.502730 -2.004763 -0.095688 19 8 0 1.484610 1.181071 -0.129821 20 8 0 0.426568 1.685217 0.613154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093024 0.000000 3 H 1.088951 1.773709 0.000000 4 H 1.086599 1.770021 1.766705 0.000000 5 C 1.506825 2.140983 2.132342 2.157570 0.000000 6 H 2.242365 3.194518 2.468967 2.559508 1.318416 7 C 2.577369 2.901502 2.778400 3.502047 1.509465 8 H 3.444115 3.686416 3.811953 4.262888 2.128930 9 C 3.360320 3.938778 3.086938 4.210411 2.517073 10 H 3.134306 3.753831 2.525226 3.961266 2.791928 11 C 4.739448 5.140384 4.432689 5.662583 3.866180 12 H 5.259772 5.634261 5.145436 6.146668 4.142502 13 H 5.436250 5.938325 4.971529 6.297094 4.660324 14 H 4.878305 5.066634 4.538892 5.896806 4.205226 15 O 2.457227 2.760770 3.363213 2.753591 1.386345 16 O 2.811933 3.210161 3.792342 2.523670 2.303848 17 H 3.373043 3.968265 4.215627 3.057122 2.636609 18 H 2.701561 2.640499 2.824172 3.754106 2.154991 19 O 3.865507 4.676060 3.707537 4.439333 2.817551 20 O 3.237004 4.236873 3.111436 3.517166 2.472668 6 7 8 9 10 6 H 0.000000 7 C 2.146018 0.000000 8 H 2.685217 1.090531 0.000000 9 C 2.341684 1.537596 2.142954 0.000000 10 H 2.566428 2.171575 3.053892 1.094076 0.000000 11 C 3.793707 2.538815 2.707170 1.511964 2.158806 12 H 4.094353 2.794060 2.514374 2.151423 3.063099 13 H 4.345840 3.482706 3.717357 2.150750 2.472870 14 H 4.415778 2.777874 3.025321 2.143930 2.521787 15 O 2.219278 2.343057 2.342611 3.588859 4.087152 16 O 2.723688 3.624351 3.727365 4.681371 5.014398 17 H 2.607032 3.873887 3.880987 4.706658 5.108082 18 H 3.056673 1.093249 1.770417 2.161776 2.495017 19 O 2.009407 2.388902 2.655034 1.419469 2.042112 20 O 1.224961 2.817300 3.307646 2.271137 2.406261 11 12 13 14 15 11 C 0.000000 12 H 1.090036 0.000000 13 H 1.088245 1.770140 0.000000 14 H 1.089406 1.768117 1.768859 0.000000 15 O 4.747607 4.737980 5.629905 5.096681 0.000000 16 O 5.978661 6.015888 6.766421 6.394987 1.422771 17 H 5.990747 5.957615 6.691616 6.556290 1.871171 18 H 2.819010 3.201188 3.798844 2.617185 2.933783 19 O 2.362122 2.604575 2.637716 3.313231 3.669648 20 O 3.583142 3.939791 3.840447 4.395419 3.375223 16 17 18 19 20 16 O 0.000000 17 H 0.964756 0.000000 18 H 4.208571 4.646999 0.000000 19 O 4.518007 4.252493 3.333886 0.000000 20 O 3.822792 3.500833 3.758219 1.387670 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 -1.402438 -0.774559 1.455894 2 1 0 -1.716413 -1.819920 1.398077 3 1 0 -0.626595 -0.683388 2.214557 4 1 0 -2.255188 -0.172805 1.758229 5 6 0 -0.855184 -0.330245 0.124121 6 1 0 -0.421184 0.897654 0.329374 7 6 0 0.441273 -0.951209 -0.336411 8 1 0 0.477430 -0.924835 -1.426023 9 6 0 1.656007 -0.175592 0.199351 10 1 0 1.678278 -0.221131 1.292252 11 6 0 2.962910 -0.660598 -0.386149 12 1 0 2.962378 -0.543808 -1.469910 13 1 0 3.798267 -0.097354 0.025204 14 1 0 3.105737 -1.715196 -0.153272 15 8 0 -1.742161 -0.353803 -0.941087 16 8 0 -2.921520 0.371813 -0.614175 17 1 0 -2.687420 1.260699 -0.907148 18 1 0 0.507121 -1.994175 -0.015347 19 8 0 1.501613 1.183702 -0.179296 20 8 0 0.457341 1.719223 0.561205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7400008 0.9690432 0.8974574 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 507.6563163936 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 = 507.6444582413 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 Initial guess from the checkpoint file: "24-hp-rs-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009373 0.003016 -0.000633 Ang= -1.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.828436347 A.U. after 17 cycles NFock= 17 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 -0.000147931 -0.000069709 -0.000198858 2 1 0.000070720 -0.000031976 -0.000013304 3 1 0.000023286 -0.000036008 0.000012487 4 1 0.000066624 0.000018348 -0.000203156 5 6 0.000477902 -0.000644619 0.001752156 6 1 -0.000165017 0.000046080 0.000165257 7 6 -0.000123574 0.000039791 -0.000433949 8 1 0.000046493 -0.000555822 -0.000074008 9 6 -0.000020644 0.000034590 -0.000032892 10 1 0.000146445 -0.000280080 -0.000038517 11 6 -0.000021909 0.000144028 -0.000148742 12 1 -0.000016774 -0.000040705 0.000000919 13 1 -0.000003111 0.000028174 -0.000038057 14 1 0.000017100 0.000026160 0.000047592 15 8 -0.000928306 0.001711399 -0.001345194 16 8 0.000820266 -0.000704047 0.000865325 17 1 -0.000152547 -0.000071544 -0.000776518 18 1 -0.000025107 0.000148709 0.000443718 19 8 0.000069407 0.000065825 0.000151389 20 8 -0.000133323 0.000171404 -0.000135649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752156 RMS 0.000466081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001391238 RMS 0.000271815 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 --- -0.17280 0.00149 0.00198 0.00262 0.00833 Eigenvalues --- 0.01045 0.01629 0.02905 0.03473 0.03606 Eigenvalues --- 0.03941 0.04338 0.04430 0.04504 0.05576 Eigenvalues --- 0.05617 0.05825 0.07109 0.07421 0.10374 Eigenvalues --- 0.11488 0.12034 0.12305 0.13075 0.13906 Eigenvalues --- 0.14575 0.15054 0.16796 0.17615 0.18615 Eigenvalues --- 0.19300 0.21967 0.23939 0.24591 0.26225 Eigenvalues --- 0.27567 0.28019 0.29381 0.30799 0.31604 Eigenvalues --- 0.32103 0.32296 0.32968 0.33080 0.33144 Eigenvalues --- 0.33278 0.33536 0.33823 0.34251 0.42751 Eigenvalues --- 0.48262 0.60522 0.75960 1.56338 Eigenvectors required to have negative eigenvalues: R7 R19 R6 A11 A18 1 0.94924 -0.15057 0.08847 -0.08648 -0.08617 D13 D10 A30 D33 D3 1 0.07063 0.05245 -0.04965 -0.04841 0.04728 RFO step: Lambda0=1.683847717D-08 Lambda=-4.93975352D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06646145 RMS(Int)= 0.00130214 Iteration 2 RMS(Cart)= 0.00233967 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06552 0.00001 0.00000 0.00018 0.00018 2.06570 R2 2.05782 0.00002 0.00000 0.00056 0.00056 2.05838 R3 2.05337 -0.00010 0.00000 -0.00068 -0.00068 2.05269 R4 2.84749 -0.00031 0.00000 -0.00344 -0.00344 2.84405 R5 2.85248 -0.00010 0.00000 0.00146 0.00146 2.85394 R6 2.61981 0.00115 0.00000 0.00964 0.00964 2.62945 R7 2.31484 0.00005 0.00000 -0.00137 -0.00137 2.31347 R8 2.06081 0.00004 0.00000 -0.00016 -0.00016 2.06064 R9 2.90564 -0.00002 0.00000 0.00374 0.00374 2.90938 R10 2.06594 -0.00003 0.00000 -0.00076 -0.00076 2.06518 R11 2.06750 -0.00002 0.00000 -0.00016 -0.00016 2.06734 R12 2.85720 -0.00002 0.00000 0.00014 0.00014 2.85734 R13 2.68241 0.00026 0.00000 -0.00124 -0.00124 2.68117 R14 2.05987 -0.00001 0.00000 -0.00010 -0.00010 2.05977 R15 2.05648 0.00000 0.00000 -0.00005 -0.00005 2.05643 R16 2.05868 -0.00001 0.00000 0.00005 0.00005 2.05873 R17 2.68865 -0.00092 0.00000 -0.00464 -0.00464 2.68400 R18 1.82312 0.00010 0.00000 -0.00059 -0.00059 1.82253 R19 2.62232 0.00032 0.00000 0.00109 0.00109 2.62341 A1 1.89820 -0.00002 0.00000 -0.00168 -0.00168 1.89652 A2 1.89540 0.00012 0.00000 0.00237 0.00237 1.89777 A3 1.91727 -0.00002 0.00000 0.00112 0.00112 1.91839 A4 1.89539 0.00012 0.00000 0.00257 0.00257 1.89796 A5 1.90955 0.00007 0.00000 -0.00191 -0.00191 1.90764 A6 1.94727 -0.00026 0.00000 -0.00243 -0.00243 1.94484 A7 2.04911 0.00001 0.00000 0.00301 0.00301 2.05212 A8 2.02831 0.00007 0.00000 0.00005 0.00005 2.02837 A9 1.88399 -0.00005 0.00000 -0.00406 -0.00406 1.87993 A10 1.90008 0.00015 0.00000 0.00368 0.00365 1.90373 A11 1.94412 -0.00025 0.00000 0.00456 0.00454 1.94866 A12 1.93327 0.00002 0.00000 -0.00514 -0.00514 1.92814 A13 1.88573 0.00002 0.00000 0.00519 0.00517 1.89090 A14 1.89073 -0.00006 0.00000 -0.00099 -0.00098 1.88976 A15 1.90850 0.00013 0.00000 -0.00712 -0.00711 1.90139 A16 1.92107 0.00005 0.00000 -0.00363 -0.00364 1.91743 A17 1.96723 -0.00003 0.00000 -0.00181 -0.00182 1.96541 A18 1.87987 0.00000 0.00000 0.00577 0.00578 1.88564 A19 1.93465 -0.00002 0.00000 -0.00040 -0.00041 1.93424 A20 1.88445 0.00005 0.00000 0.00145 0.00146 1.88591 A21 1.87329 -0.00005 0.00000 -0.00094 -0.00094 1.87235 A22 1.92861 0.00000 0.00000 -0.00027 -0.00027 1.92834 A23 1.92955 0.00001 0.00000 0.00033 0.00033 1.92988 A24 1.91886 -0.00001 0.00000 -0.00029 -0.00029 1.91856 A25 1.89731 0.00000 0.00000 0.00040 0.00040 1.89771 A26 1.89264 0.00001 0.00000 -0.00014 -0.00014 1.89250 A27 1.89609 0.00000 0.00000 -0.00003 -0.00003 1.89607 A28 1.92317 -0.00023 0.00000 -0.00336 -0.00336 1.91981 A29 1.77111 -0.00021 0.00000 -0.00410 -0.00410 1.76701 A30 1.88500 0.00067 0.00000 0.00109 0.00109 1.88609 A31 1.75167 0.00052 0.00000 -0.00379 -0.00379 1.74788 D1 -1.17859 0.00001 0.00000 0.01363 0.01363 -1.16496 D2 1.08944 0.00002 0.00000 0.01060 0.01060 1.10005 D3 0.90396 0.00001 0.00000 0.01109 0.01108 0.91504 D4 -3.11119 0.00002 0.00000 0.00806 0.00805 -3.10314 D5 3.00170 0.00004 0.00000 0.01148 0.01148 3.01318 D6 -1.01345 0.00005 0.00000 0.00845 0.00845 -1.00500 D7 2.68338 -0.00029 0.00000 -0.11729 -0.11730 2.56608 D8 -1.52218 -0.00031 0.00000 -0.10575 -0.10575 -1.62793 D9 0.60615 -0.00031 0.00000 -0.11528 -0.11528 0.49088 D10 0.34983 -0.00035 0.00000 -0.11604 -0.11605 0.23379 D11 2.42746 -0.00037 0.00000 -0.10450 -0.10449 2.32296 D12 -1.72739 -0.00037 0.00000 -0.11403 -0.11402 -1.84141 D13 0.92585 -0.00020 0.00000 -0.01354 -0.01355 0.91230 D14 -3.01292 -0.00016 0.00000 -0.01319 -0.01319 -3.02611 D15 1.10178 0.00014 0.00000 0.05689 0.05688 1.15867 D16 -3.01178 0.00013 0.00000 0.05230 0.05230 -2.95948 D17 -0.94867 0.00005 0.00000 0.05381 0.05381 -0.89486 D18 -3.09523 0.00019 0.00000 0.06744 0.06744 -3.02779 D19 -0.92561 0.00018 0.00000 0.06284 0.06286 -0.86275 D20 1.13750 0.00010 0.00000 0.06435 0.06437 1.20187 D21 -1.04083 0.00019 0.00000 0.06527 0.06526 -0.97557 D22 1.12879 0.00019 0.00000 0.06068 0.06068 1.18946 D23 -3.09129 0.00011 0.00000 0.06219 0.06219 -3.02910 D24 1.05254 -0.00006 0.00000 -0.00173 -0.00173 1.05081 D25 -3.12940 -0.00005 0.00000 -0.00118 -0.00118 -3.13058 D26 -1.03599 -0.00006 0.00000 -0.00119 -0.00119 -1.03718 D27 -3.06851 -0.00003 0.00000 -0.00814 -0.00814 -3.07665 D28 -0.96727 -0.00003 0.00000 -0.00759 -0.00759 -0.97486 D29 1.12614 -0.00003 0.00000 -0.00761 -0.00761 1.11854 D30 -1.01442 -0.00001 0.00000 -0.00717 -0.00717 -1.02160 D31 1.08682 0.00000 0.00000 -0.00663 -0.00663 1.08019 D32 -3.10295 -0.00001 0.00000 -0.00664 -0.00664 -3.10959 D33 1.22401 0.00010 0.00000 0.00400 0.00400 1.22801 D34 -0.85003 0.00002 0.00000 0.00435 0.00434 -0.84568 D35 -2.93653 0.00004 0.00000 0.00456 0.00456 -2.93197 D36 1.56401 0.00139 0.00000 0.12115 0.12115 1.68515 D37 -0.91650 0.00013 0.00000 -0.00565 -0.00565 -0.92215 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.241511 0.001800 NO RMS Displacement 0.066388 0.001200 NO Predicted change in Energy=-2.779787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483353 -0.875806 1.384885 2 1 0 -1.804177 -1.911488 1.245794 3 1 0 -0.747763 -0.843592 2.187589 4 1 0 -2.343821 -0.280106 1.675826 5 6 0 -0.859206 -0.357802 0.117151 6 1 0 -0.435147 0.853427 0.403089 7 6 0 0.446487 -0.976249 -0.322747 8 1 0 0.486975 -0.985963 -1.412398 9 6 0 1.656444 -0.180559 0.199916 10 1 0 1.705420 -0.252241 1.290456 11 6 0 2.958834 -0.624461 -0.426976 12 1 0 2.927481 -0.489065 -1.508062 13 1 0 3.791471 -0.049339 -0.026768 14 1 0 3.131478 -1.679395 -0.216809 15 8 0 -1.692140 -0.291196 -0.995460 16 8 0 -2.877581 0.421472 -0.672775 17 1 0 -2.658376 1.305027 -0.991250 18 1 0 0.519837 -2.007271 0.032115 19 8 0 1.466910 1.183067 -0.143055 20 8 0 0.433582 1.683617 0.637272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093120 0.000000 3 H 1.089249 1.772960 0.000000 4 H 1.086237 1.771313 1.768282 0.000000 5 C 1.505004 2.140268 2.129584 2.153970 0.000000 6 H 2.247867 3.198304 2.482346 2.558865 1.314786 7 C 2.578833 2.898359 2.783095 3.502103 1.510239 8 H 3.423319 3.629319 3.808510 4.248383 2.132207 9 C 3.427221 4.008226 3.189148 4.265013 2.523244 10 H 3.250541 3.882314 2.678180 4.067633 2.822249 11 C 4.804065 5.209690 4.541237 5.714762 3.865826 12 H 5.289061 5.656465 5.224073 6.161771 4.122807 13 H 5.522642 6.033099 5.112618 6.371333 4.663117 14 H 4.950540 5.153035 4.639850 5.959780 4.217072 15 O 2.459959 2.767872 3.365826 2.749650 1.391444 16 O 2.803705 3.205590 3.783938 2.508592 2.303277 17 H 3.432598 4.009986 4.286259 3.118474 2.688971 18 H 2.668889 2.623592 2.758084 3.726314 2.151682 19 O 3.908658 4.712237 3.800529 4.468878 2.802284 20 O 3.283932 4.278159 3.191527 3.556511 2.471683 6 7 8 9 10 6 H 0.000000 7 C 2.156811 0.000000 8 H 2.744022 1.090446 0.000000 9 C 2.342042 1.539576 2.148463 0.000000 10 H 2.567480 2.170604 3.054238 1.093990 0.000000 11 C 3.793715 2.538997 2.685485 1.512040 2.158510 12 H 4.094148 2.792427 2.492414 2.151256 3.062878 13 H 4.343279 3.483631 3.703638 2.151034 2.475451 14 H 4.418176 2.777555 2.983903 2.143804 2.518384 15 O 2.201392 2.344262 2.324882 3.557271 4.095160 16 O 2.703617 3.622923 3.721310 4.656330 5.031109 17 H 2.662868 3.910408 3.913979 4.716303 5.164685 18 H 3.038620 1.092846 1.769397 2.157987 2.463566 19 O 2.006180 2.395036 2.697443 1.418812 2.042535 20 O 1.224234 2.827842 3.366104 2.271965 2.406610 11 12 13 14 15 11 C 0.000000 12 H 1.089983 0.000000 13 H 1.088217 1.770331 0.000000 14 H 1.089432 1.768004 1.768839 0.000000 15 O 4.697425 4.652183 5.573764 5.079437 0.000000 16 O 5.934487 5.935109 6.716788 6.382032 1.420314 17 H 5.966102 5.889622 6.660710 6.559645 1.865894 18 H 2.841062 3.236331 3.813208 2.643886 2.982224 19 O 2.360849 2.606250 2.633616 3.312087 3.588822 20 O 3.582841 3.942403 3.836601 4.395220 3.329323 16 17 18 19 20 16 O 0.000000 17 H 0.964441 0.000000 18 H 4.235340 4.703151 0.000000 19 O 4.442435 4.213347 3.332549 0.000000 20 O 3.777966 3.515055 3.741164 1.388246 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 -1.470295 -0.904988 1.383074 2 1 0 -1.792781 -1.936408 1.218493 3 1 0 -0.730415 -0.894469 2.182407 4 1 0 -2.328669 -0.316503 1.694184 5 6 0 -0.852439 -0.354267 0.126095 6 1 0 -0.425782 0.848696 0.441539 7 6 0 0.450341 -0.961906 -0.336896 8 1 0 0.485021 -0.942967 -1.426625 9 6 0 1.663773 -0.181162 0.200054 10 1 0 1.718487 -0.281560 1.288052 11 6 0 2.962412 -0.609392 -0.445252 12 1 0 2.925427 -0.445565 -1.522218 13 1 0 3.797680 -0.045632 -0.034502 14 1 0 3.135227 -1.669623 -0.263846 15 8 0 -1.691222 -0.257771 -0.979911 16 8 0 -2.874291 0.447052 -0.632254 17 1 0 -2.655993 1.338517 -0.928533 18 1 0 0.524655 -2.001966 -0.009687 19 8 0 1.473637 1.191161 -0.105894 20 8 0 0.444924 1.671779 0.692845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7056103 0.9764684 0.9044473 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 507.7404363885 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 = 507.7286958146 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.14D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999383 -0.034679 0.005572 0.000223 Ang= -4.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.828663471 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0057 = 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 -0.000031523 -0.000099381 0.000018119 2 1 -0.000039694 0.000004388 0.000025186 3 1 0.000030075 0.000058759 0.000010016 4 1 -0.000099075 -0.000028446 0.000153553 5 6 -0.000614429 0.000181853 -0.001085734 6 1 0.000119980 -0.000219153 -0.000221655 7 6 0.000046751 0.000060615 0.000112835 8 1 -0.000027234 0.000046811 0.000031701 9 6 -0.000097849 0.000130170 -0.000078468 10 1 -0.000021813 0.000051259 0.000054521 11 6 -0.000016391 -0.000011360 -0.000019392 12 1 0.000011687 0.000017739 -0.000016964 13 1 0.000011746 0.000004734 0.000021179 14 1 0.000012662 -0.000024877 -0.000000037 15 8 0.001049116 -0.000318432 0.000621198 16 8 -0.000372009 0.000359732 0.000286270 17 1 -0.000111628 -0.000102368 -0.000151257 18 1 0.000028078 -0.000046343 0.000008058 19 8 -0.000319356 0.000033427 0.000172606 20 8 0.000440906 -0.000099127 0.000058265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085734 RMS 0.000262813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946972 RMS 0.000201579 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 --- -0.17273 0.00182 0.00237 0.00271 0.00629 Eigenvalues --- 0.01045 0.01626 0.02903 0.03476 0.03591 Eigenvalues --- 0.03939 0.04339 0.04430 0.04504 0.05576 Eigenvalues --- 0.05615 0.05817 0.07110 0.07421 0.10371 Eigenvalues --- 0.11489 0.12032 0.12305 0.13079 0.13907 Eigenvalues --- 0.14575 0.15055 0.16775 0.17617 0.18616 Eigenvalues --- 0.19303 0.21969 0.23940 0.24609 0.26202 Eigenvalues --- 0.27579 0.27967 0.29379 0.30791 0.31608 Eigenvalues --- 0.32102 0.32305 0.32966 0.33080 0.33145 Eigenvalues --- 0.33279 0.33539 0.33821 0.34247 0.42800 Eigenvalues --- 0.48274 0.60536 0.76010 1.56287 Eigenvectors required to have negative eigenvalues: R7 R19 R6 A11 A18 1 0.94915 -0.14981 0.09042 -0.08643 -0.08598 D13 D10 D9 A30 D33 1 0.07160 0.05038 -0.04889 -0.04888 -0.04803 RFO step: Lambda0=1.326255422D-07 Lambda=-4.21403549D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01989090 RMS(Int)= 0.00044526 Iteration 2 RMS(Cart)= 0.00043680 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06570 0.00000 0.00000 -0.00004 -0.00004 2.06566 R2 2.05838 0.00003 0.00000 -0.00001 -0.00001 2.05838 R3 2.05269 0.00010 0.00000 0.00029 0.00029 2.05298 R4 2.84405 0.00025 0.00000 0.00129 0.00129 2.84533 R5 2.85394 0.00016 0.00000 0.00048 0.00048 2.85441 R6 2.62945 -0.00095 0.00000 -0.00424 -0.00424 2.62521 R7 2.31347 0.00011 0.00000 0.00098 0.00098 2.31444 R8 2.06064 -0.00003 0.00000 -0.00001 -0.00001 2.06063 R9 2.90938 0.00004 0.00000 -0.00082 -0.00082 2.90855 R10 2.06518 0.00005 0.00000 0.00031 0.00031 2.06549 R11 2.06734 0.00005 0.00000 0.00019 0.00019 2.06753 R12 2.85734 0.00003 0.00000 0.00017 0.00017 2.85751 R13 2.68117 -0.00031 0.00000 -0.00049 -0.00049 2.68068 R14 2.05977 0.00002 0.00000 0.00007 0.00007 2.05984 R15 2.05643 0.00002 0.00000 0.00006 0.00006 2.05649 R16 2.05873 0.00003 0.00000 0.00007 0.00007 2.05879 R17 2.68400 0.00056 0.00000 0.00344 0.00344 2.68745 R18 1.82253 -0.00007 0.00000 -0.00066 -0.00066 1.82187 R19 2.62341 -0.00063 0.00000 -0.00089 -0.00089 2.62252 A1 1.89652 0.00002 0.00000 0.00058 0.00058 1.89710 A2 1.89777 -0.00010 0.00000 -0.00040 -0.00040 1.89737 A3 1.91839 0.00003 0.00000 0.00043 0.00043 1.91882 A4 1.89796 -0.00008 0.00000 -0.00106 -0.00106 1.89690 A5 1.90764 -0.00010 0.00000 -0.00115 -0.00115 1.90649 A6 1.94484 0.00022 0.00000 0.00157 0.00157 1.94641 A7 2.05212 -0.00008 0.00000 -0.00242 -0.00243 2.04970 A8 2.02837 0.00000 0.00000 0.00043 0.00043 2.02880 A9 1.87993 0.00003 0.00000 -0.00008 -0.00008 1.87985 A10 1.90373 -0.00015 0.00000 -0.00024 -0.00024 1.90348 A11 1.94866 0.00028 0.00000 0.00032 0.00032 1.94898 A12 1.92814 -0.00002 0.00000 -0.00008 -0.00008 1.92805 A13 1.89090 0.00001 0.00000 0.00001 0.00001 1.89091 A14 1.88976 0.00005 0.00000 -0.00021 -0.00021 1.88955 A15 1.90139 -0.00017 0.00000 0.00019 0.00019 1.90158 A16 1.91743 -0.00004 0.00000 0.00019 0.00019 1.91762 A17 1.96541 0.00002 0.00000 -0.00015 -0.00015 1.96526 A18 1.88564 0.00002 0.00000 0.00025 0.00025 1.88589 A19 1.93424 0.00003 0.00000 -0.00004 -0.00004 1.93420 A20 1.88591 -0.00006 0.00000 -0.00033 -0.00033 1.88558 A21 1.87235 0.00003 0.00000 0.00007 0.00007 1.87242 A22 1.92834 0.00001 0.00000 -0.00005 -0.00005 1.92829 A23 1.92988 -0.00002 0.00000 -0.00015 -0.00015 1.92974 A24 1.91856 0.00001 0.00000 0.00032 0.00032 1.91888 A25 1.89771 0.00000 0.00000 -0.00013 -0.00013 1.89758 A26 1.89250 0.00000 0.00000 0.00009 0.00009 1.89259 A27 1.89607 -0.00001 0.00000 -0.00008 -0.00008 1.89599 A28 1.91981 0.00007 0.00000 -0.00062 -0.00062 1.91919 A29 1.76701 0.00004 0.00000 -0.00264 -0.00264 1.76438 A30 1.88609 -0.00084 0.00000 -0.00081 -0.00081 1.88528 A31 1.74788 -0.00073 0.00000 -0.00054 -0.00054 1.74734 D1 -1.16496 0.00004 0.00000 -0.00330 -0.00330 -1.16826 D2 1.10005 0.00000 0.00000 -0.00555 -0.00555 1.09449 D3 0.91504 0.00003 0.00000 -0.00303 -0.00303 0.91202 D4 -3.10314 -0.00002 0.00000 -0.00528 -0.00528 -3.10842 D5 3.01318 0.00001 0.00000 -0.00411 -0.00411 3.00907 D6 -1.00500 -0.00004 0.00000 -0.00637 -0.00637 -1.01136 D7 2.56608 0.00002 0.00000 0.01927 0.01927 2.58535 D8 -1.62793 0.00010 0.00000 0.01933 0.01933 -1.60860 D9 0.49088 0.00006 0.00000 0.01973 0.01973 0.51060 D10 0.23379 0.00006 0.00000 0.02099 0.02099 0.25478 D11 2.32296 0.00015 0.00000 0.02105 0.02105 2.34401 D12 -1.84141 0.00011 0.00000 0.02145 0.02145 -1.81997 D13 0.91230 0.00005 0.00000 -0.00905 -0.00905 0.90325 D14 -3.02611 -0.00004 0.00000 -0.01224 -0.01224 -3.03835 D15 1.15867 0.00001 0.00000 -0.00425 -0.00425 1.15441 D16 -2.95948 0.00002 0.00000 -0.00427 -0.00427 -2.96375 D17 -0.89486 0.00009 0.00000 -0.00411 -0.00411 -0.89897 D18 -3.02779 0.00000 0.00000 -0.00435 -0.00435 -3.03214 D19 -0.86275 0.00002 0.00000 -0.00437 -0.00437 -0.86712 D20 1.20187 0.00008 0.00000 -0.00421 -0.00421 1.19766 D21 -0.97557 -0.00003 0.00000 -0.00449 -0.00449 -0.98006 D22 1.18946 -0.00002 0.00000 -0.00451 -0.00451 1.18496 D23 -3.02910 0.00005 0.00000 -0.00434 -0.00434 -3.03344 D24 1.05081 0.00004 0.00000 0.00287 0.00287 1.05369 D25 -3.13058 0.00004 0.00000 0.00258 0.00258 -3.12800 D26 -1.03718 0.00003 0.00000 0.00259 0.00259 -1.03459 D27 -3.07665 0.00002 0.00000 0.00298 0.00298 -3.07367 D28 -0.97486 0.00001 0.00000 0.00269 0.00269 -0.97217 D29 1.11854 0.00001 0.00000 0.00270 0.00270 1.12124 D30 -1.02160 -0.00002 0.00000 0.00261 0.00261 -1.01899 D31 1.08019 -0.00003 0.00000 0.00232 0.00232 1.08251 D32 -3.10959 -0.00003 0.00000 0.00233 0.00233 -3.10727 D33 1.22801 -0.00009 0.00000 -0.00187 -0.00187 1.22613 D34 -0.84568 -0.00002 0.00000 -0.00206 -0.00206 -0.84774 D35 -2.93197 -0.00003 0.00000 -0.00187 -0.00187 -2.93384 D36 1.68515 0.00036 0.00000 0.06363 0.06363 1.74878 D37 -0.92215 -0.00003 0.00000 -0.00584 -0.00584 -0.92800 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.089512 0.001800 NO RMS Displacement 0.020008 0.001200 NO Predicted change in Energy=-2.115721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472960 -0.866574 1.387292 2 1 0 -1.794945 -1.902466 1.252676 3 1 0 -0.729967 -0.832498 2.183067 4 1 0 -2.330900 -0.271017 1.686451 5 6 0 -0.859172 -0.349926 0.113156 6 1 0 -0.431454 0.860342 0.398424 7 6 0 0.445305 -0.968065 -0.331621 8 1 0 0.488120 -0.963920 -1.421211 9 6 0 1.657138 -0.184569 0.203683 10 1 0 1.701059 -0.266730 1.293801 11 6 0 2.959689 -0.630233 -0.421845 12 1 0 2.934842 -0.481751 -1.501417 13 1 0 3.794152 -0.065526 -0.010672 14 1 0 3.124264 -1.688742 -0.223323 15 8 0 -1.697719 -0.291211 -0.992861 16 8 0 -2.890970 0.407658 -0.660888 17 1 0 -2.705743 1.277797 -1.032400 18 1 0 0.513413 -2.004108 0.009910 19 8 0 1.477185 1.183166 -0.126785 20 8 0 0.442018 1.680451 0.652355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093101 0.000000 3 H 1.089246 1.773313 0.000000 4 H 1.086391 1.771168 1.767731 0.000000 5 C 1.505684 2.141158 2.129344 2.155799 0.000000 6 H 2.246070 3.197180 2.477856 2.558688 1.314940 7 C 2.577732 2.898590 2.779082 3.502257 1.510491 8 H 3.426806 3.639083 3.806814 4.252594 2.132245 9 C 3.415198 3.996052 3.167972 4.255646 2.523362 10 H 3.231556 3.859970 2.649675 4.051035 2.820572 11 C 4.793455 5.198955 4.521066 5.706512 3.866328 12 H 5.284075 5.654586 5.208577 6.159136 4.125380 13 H 5.508035 6.017342 5.086098 6.359144 4.663651 14 H 4.940092 5.140318 4.623739 5.951134 4.215852 15 O 2.459002 2.765508 3.363935 2.753188 1.389202 16 O 2.798117 3.193692 3.781005 2.506846 2.302451 17 H 3.460201 4.020597 4.323918 3.151426 2.715070 18 H 2.671486 2.623606 2.764285 3.728875 2.151968 19 O 3.898361 4.704346 3.777544 4.461388 2.804729 20 O 3.270261 4.266343 3.167261 3.544947 2.471085 6 7 8 9 10 6 H 0.000000 7 C 2.155166 0.000000 8 H 2.735803 1.090439 0.000000 9 C 2.343497 1.539141 2.148086 0.000000 10 H 2.572859 2.170434 3.054274 1.094092 0.000000 11 C 3.794008 2.538581 2.686769 1.512131 2.158640 12 H 4.091767 2.793335 2.495069 2.151328 3.062956 13 H 4.345151 3.483154 3.704940 2.151034 2.474505 14 H 4.418996 2.776315 2.984888 2.144138 2.519781 15 O 2.205715 2.342632 2.326782 3.563448 4.096477 16 O 2.715931 3.623777 3.725261 4.667280 5.036104 17 H 2.719176 3.932441 3.921382 4.764573 5.216961 18 H 3.041181 1.093008 1.769389 2.157864 2.465231 19 O 2.005732 2.394687 2.695138 1.418553 2.042151 20 O 1.224750 2.825394 3.360730 2.270710 2.405858 11 12 13 14 15 11 C 0.000000 12 H 1.090018 0.000000 13 H 1.088249 1.770304 0.000000 14 H 1.089467 1.768116 1.768841 0.000000 15 O 4.704513 4.664285 5.583572 5.079056 0.000000 16 O 5.946811 5.952951 6.733315 6.385092 1.422136 17 H 6.009199 5.927241 6.715436 6.591202 1.865332 18 H 2.838699 3.234966 3.810745 2.640151 2.971308 19 O 2.360782 2.605058 2.634587 3.312106 3.606091 20 O 3.582155 3.940562 3.837297 4.394624 3.342553 16 17 18 19 20 16 O 0.000000 17 H 0.964091 0.000000 18 H 4.225684 4.713838 0.000000 19 O 4.468496 4.280886 3.332605 0.000000 20 O 3.801765 3.592900 3.740829 1.387777 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 -1.457445 -0.855168 1.409796 2 1 0 -1.781764 -1.890917 1.279761 3 1 0 -0.708230 -0.820451 2.199688 4 1 0 -2.312282 -0.257932 1.714441 5 6 0 -0.852961 -0.341830 0.129886 6 1 0 -0.421519 0.868460 0.409396 7 6 0 0.447236 -0.962502 -0.323805 8 1 0 0.481562 -0.960577 -1.413703 9 6 0 1.664183 -0.179479 0.200474 10 1 0 1.716497 -0.259529 1.290379 11 6 0 2.961260 -0.628033 -0.434293 12 1 0 2.928186 -0.481665 -1.513933 13 1 0 3.799608 -0.063567 -0.030763 14 1 0 3.126054 -1.686353 -0.234946 15 8 0 -1.700029 -0.284251 -0.969678 16 8 0 -2.889781 0.416786 -0.629814 17 1 0 -2.706369 1.285950 -1.004495 18 1 0 0.516708 -1.997950 0.019252 19 8 0 1.483370 1.187824 -0.131312 20 8 0 0.454929 1.687966 0.654876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7159203 0.9726674 0.9022502 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 507.6095768852 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 = 507.5978471979 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.013009 -0.001531 0.000237 Ang= 1.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.828683216 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0057 = 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 0.000009724 0.000002264 -0.000008052 2 1 0.000000637 -0.000004804 0.000002149 3 1 0.000005018 -0.000001000 -0.000003178 4 1 0.000008202 0.000000532 -0.000005553 5 6 0.000081841 0.000048176 0.000075822 6 1 -0.000081277 -0.000071137 -0.000011599 7 6 -0.000011287 -0.000028423 0.000019887 8 1 0.000001166 0.000013234 -0.000005887 9 6 -0.000001981 -0.000018251 0.000000266 10 1 -0.000005548 0.000004051 0.000002015 11 6 0.000000618 0.000001226 0.000006162 12 1 -0.000000086 -0.000000772 -0.000001032 13 1 0.000000920 0.000004469 -0.000001532 14 1 0.000002824 0.000001453 0.000001542 15 8 -0.000248811 0.000095948 -0.000016493 16 8 0.000167775 -0.000082758 -0.000092139 17 1 0.000002693 -0.000032408 0.000032707 18 1 0.000007285 -0.000004531 -0.000011070 19 8 -0.000039025 0.000008460 0.000018459 20 8 0.000099313 0.000064268 -0.000002474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248811 RMS 0.000051967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212810 RMS 0.000030606 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 --- -0.17249 0.00174 0.00218 0.00266 0.00668 Eigenvalues --- 0.01031 0.01636 0.02903 0.03476 0.03581 Eigenvalues --- 0.03939 0.04339 0.04430 0.04503 0.05575 Eigenvalues --- 0.05615 0.05817 0.07110 0.07421 0.10371 Eigenvalues --- 0.11489 0.12031 0.12305 0.13076 0.13907 Eigenvalues --- 0.14575 0.15055 0.16805 0.17629 0.18626 Eigenvalues --- 0.19304 0.21973 0.23946 0.24617 0.26203 Eigenvalues --- 0.27579 0.28031 0.29392 0.30813 0.31617 Eigenvalues --- 0.32102 0.32305 0.32968 0.33080 0.33144 Eigenvalues --- 0.33278 0.33542 0.33819 0.34250 0.42843 Eigenvalues --- 0.48275 0.60537 0.76019 1.56352 Eigenvectors required to have negative eigenvalues: R7 R19 R6 A11 A18 1 0.94944 -0.14920 0.08994 -0.08601 -0.08566 D13 D10 A30 D33 D9 1 0.07111 0.05194 -0.04871 -0.04794 -0.04767 RFO step: Lambda0=9.219305183D-08 Lambda=-6.54040689D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205625 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06566 0.00000 0.00000 0.00002 0.00002 2.06568 R2 2.05838 0.00000 0.00000 -0.00001 -0.00001 2.05837 R3 2.05298 -0.00001 0.00000 -0.00002 -0.00002 2.05296 R4 2.84533 -0.00002 0.00000 -0.00011 -0.00011 2.84522 R5 2.85441 -0.00001 0.00000 -0.00015 -0.00015 2.85426 R6 2.62521 0.00011 0.00000 0.00031 0.00031 2.62552 R7 2.31444 0.00011 0.00000 -0.00060 -0.00060 2.31384 R8 2.06063 0.00001 0.00000 0.00003 0.00003 2.06066 R9 2.90855 -0.00002 0.00000 -0.00014 -0.00014 2.90841 R10 2.06549 0.00000 0.00000 0.00003 0.00003 2.06551 R11 2.06753 0.00000 0.00000 0.00001 0.00001 2.06755 R12 2.85751 0.00000 0.00000 -0.00001 -0.00001 2.85751 R13 2.68068 0.00000 0.00000 0.00008 0.00008 2.68076 R14 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R15 2.05649 0.00000 0.00000 0.00001 0.00001 2.05650 R16 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R17 2.68745 -0.00021 0.00000 -0.00103 -0.00103 2.68642 R18 1.82187 -0.00004 0.00000 -0.00006 -0.00006 1.82181 R19 2.62252 -0.00002 0.00000 0.00009 0.00009 2.62261 A1 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A2 1.89737 0.00000 0.00000 -0.00002 -0.00002 1.89735 A3 1.91882 0.00001 0.00000 0.00003 0.00003 1.91884 A4 1.89690 0.00001 0.00000 0.00000 0.00000 1.89690 A5 1.90649 -0.00001 0.00000 -0.00006 -0.00006 1.90644 A6 1.94641 -0.00001 0.00000 0.00005 0.00005 1.94646 A7 2.04970 -0.00003 0.00000 -0.00005 -0.00005 2.04965 A8 2.02880 0.00001 0.00000 0.00007 0.00007 2.02887 A9 1.87985 0.00001 0.00000 0.00006 0.00006 1.87991 A10 1.90348 0.00001 0.00000 -0.00006 -0.00006 1.90342 A11 1.94898 -0.00005 0.00000 -0.00024 -0.00024 1.94874 A12 1.92805 0.00002 0.00000 0.00017 0.00017 1.92822 A13 1.89091 0.00001 0.00000 -0.00015 -0.00015 1.89076 A14 1.88955 -0.00001 0.00000 0.00003 0.00003 1.88958 A15 1.90158 0.00001 0.00000 0.00025 0.00025 1.90183 A16 1.91762 0.00000 0.00000 0.00011 0.00011 1.91773 A17 1.96526 0.00001 0.00000 0.00013 0.00013 1.96539 A18 1.88589 -0.00002 0.00000 -0.00017 -0.00017 1.88572 A19 1.93420 -0.00001 0.00000 -0.00004 -0.00004 1.93416 A20 1.88558 0.00000 0.00000 -0.00001 -0.00001 1.88557 A21 1.87242 0.00001 0.00000 -0.00003 -0.00003 1.87239 A22 1.92829 0.00000 0.00000 0.00007 0.00007 1.92836 A23 1.92974 0.00000 0.00000 -0.00007 -0.00007 1.92967 A24 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A25 1.89758 0.00000 0.00000 -0.00002 -0.00002 1.89756 A26 1.89259 0.00000 0.00000 0.00001 0.00001 1.89260 A27 1.89599 0.00000 0.00000 0.00000 0.00000 1.89598 A28 1.91919 0.00003 0.00000 0.00038 0.00038 1.91957 A29 1.76438 -0.00001 0.00000 0.00040 0.00040 1.76478 A30 1.88528 0.00002 0.00000 0.00011 0.00011 1.88540 A31 1.74734 0.00002 0.00000 0.00016 0.00016 1.74750 D1 -1.16826 0.00000 0.00000 -0.00079 -0.00079 -1.16905 D2 1.09449 0.00000 0.00000 -0.00067 -0.00067 1.09382 D3 0.91202 0.00000 0.00000 -0.00081 -0.00081 0.91121 D4 -3.10842 0.00000 0.00000 -0.00069 -0.00069 -3.10911 D5 3.00907 0.00000 0.00000 -0.00082 -0.00082 3.00826 D6 -1.01136 -0.00001 0.00000 -0.00069 -0.00069 -1.01206 D7 2.58535 0.00001 0.00000 0.00299 0.00299 2.58834 D8 -1.60860 0.00000 0.00000 0.00261 0.00261 -1.60599 D9 0.51060 0.00000 0.00000 0.00289 0.00289 0.51349 D10 0.25478 0.00002 0.00000 0.00286 0.00286 0.25764 D11 2.34401 0.00001 0.00000 0.00249 0.00249 2.34650 D12 -1.81997 0.00000 0.00000 0.00276 0.00276 -1.81720 D13 0.90325 0.00000 0.00000 -0.00148 -0.00148 0.90177 D14 -3.03835 -0.00002 0.00000 -0.00142 -0.00142 -3.03977 D15 1.15441 0.00000 0.00000 -0.00173 -0.00173 1.15269 D16 -2.96375 0.00001 0.00000 -0.00160 -0.00160 -2.96535 D17 -0.89897 0.00001 0.00000 -0.00167 -0.00167 -0.90064 D18 -3.03214 -0.00001 0.00000 -0.00204 -0.00204 -3.03419 D19 -0.86712 -0.00001 0.00000 -0.00192 -0.00192 -0.86904 D20 1.19766 0.00000 0.00000 -0.00199 -0.00199 1.19567 D21 -0.98006 0.00000 0.00000 -0.00195 -0.00195 -0.98201 D22 1.18496 0.00000 0.00000 -0.00182 -0.00182 1.18313 D23 -3.03344 0.00000 0.00000 -0.00190 -0.00190 -3.03534 D24 1.05369 -0.00001 0.00000 -0.00117 -0.00117 1.05251 D25 -3.12800 -0.00001 0.00000 -0.00121 -0.00121 -3.12920 D26 -1.03459 -0.00001 0.00000 -0.00124 -0.00124 -1.03583 D27 -3.07367 0.00000 0.00000 -0.00096 -0.00096 -3.07463 D28 -0.97217 0.00000 0.00000 -0.00099 -0.00099 -0.97316 D29 1.12124 0.00000 0.00000 -0.00103 -0.00103 1.12021 D30 -1.01899 0.00000 0.00000 -0.00102 -0.00102 -1.02001 D31 1.08251 0.00000 0.00000 -0.00105 -0.00105 1.08146 D32 -3.10727 0.00000 0.00000 -0.00108 -0.00108 -3.10835 D33 1.22613 0.00000 0.00000 0.00014 0.00014 1.22627 D34 -0.84774 0.00001 0.00000 0.00011 0.00011 -0.84763 D35 -2.93384 0.00001 0.00000 0.00018 0.00018 -2.93367 D36 1.74878 -0.00004 0.00000 -0.00349 -0.00349 1.74528 D37 -0.92800 0.00001 0.00000 0.00041 0.00041 -0.92759 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007049 0.001800 NO RMS Displacement 0.002057 0.001200 NO Predicted change in Energy=-2.809238D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471674 -0.865752 1.387082 2 1 0 -1.794027 -1.901621 1.253101 3 1 0 -0.727721 -0.831629 2.181949 4 1 0 -2.329137 -0.269980 1.687136 5 6 0 -0.859270 -0.349540 0.112174 6 1 0 -0.431296 0.861457 0.397073 7 6 0 0.445043 -0.967317 -0.333317 8 1 0 0.488220 -0.960982 -1.422897 9 6 0 1.656718 -0.184912 0.203720 10 1 0 1.699324 -0.267383 1.293874 11 6 0 2.959797 -0.631066 -0.420349 12 1 0 2.936030 -0.483229 -1.500035 13 1 0 3.793890 -0.066145 -0.008709 14 1 0 3.124131 -1.689460 -0.221019 15 8 0 -1.698872 -0.291653 -0.993291 16 8 0 -2.892658 0.404915 -0.660731 17 1 0 -2.708033 1.276479 -1.029109 18 1 0 0.512782 -2.004066 0.006180 19 8 0 1.477914 1.183058 -0.126588 20 8 0 0.442193 1.680904 0.651546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093110 0.000000 3 H 1.089240 1.773317 0.000000 4 H 1.086379 1.771153 1.767718 0.000000 5 C 1.505624 2.141131 2.129245 2.155770 0.000000 6 H 2.246275 3.197565 2.477941 2.558557 1.315615 7 C 2.577575 2.898807 2.778552 3.502083 1.510411 8 H 3.427278 3.640662 3.806594 4.252915 2.132143 9 C 3.413316 3.994488 3.164994 4.253799 2.523030 10 H 3.228306 3.856929 2.645297 4.047612 2.819498 11 C 4.791641 5.197460 4.517740 5.704797 3.866279 12 H 5.282956 5.653763 5.205907 6.158370 4.125699 13 H 5.505793 6.015476 5.082313 6.356799 4.663348 14 H 4.938209 5.138708 4.620270 5.949296 4.215909 15 O 2.459143 2.765381 3.364054 2.753614 1.389365 16 O 2.797736 3.192155 3.781114 2.507093 2.302445 17 H 3.457704 4.017986 4.321649 3.148505 2.713742 18 H 2.672212 2.624248 2.765399 3.729501 2.152027 19 O 3.897293 4.703657 3.775333 4.460332 2.805048 20 O 3.269458 4.265799 3.166016 3.543821 2.471322 6 7 8 9 10 6 H 0.000000 7 C 2.155424 0.000000 8 H 2.734792 1.090453 0.000000 9 C 2.343519 1.539066 2.147919 0.000000 10 H 2.572563 2.170457 3.054292 1.094099 0.000000 11 C 3.794117 2.538628 2.687497 1.512128 2.158615 12 H 4.092199 2.792954 2.495190 2.151375 3.062999 13 H 4.344802 3.483139 3.705147 2.150984 2.474757 14 H 4.419308 2.776980 2.987176 2.144148 2.519380 15 O 2.206699 2.342746 2.327216 3.564297 4.096273 16 O 2.717661 3.623598 3.725172 4.668190 5.035749 17 H 2.718413 3.932001 3.921394 4.765143 5.215799 18 H 3.042254 1.093022 1.769432 2.157993 2.466193 19 O 2.005676 2.394509 2.693848 1.418597 2.042185 20 O 1.224432 2.825427 3.359314 2.270878 2.405990 11 12 13 14 15 11 C 0.000000 12 H 1.090020 0.000000 13 H 1.088252 1.770293 0.000000 14 H 1.089467 1.768123 1.768843 0.000000 15 O 4.706024 4.666456 5.584862 5.080515 0.000000 16 O 5.948300 5.955404 6.734757 6.386040 1.421593 17 H 6.011124 5.930750 6.717057 6.592719 1.865134 18 H 2.838123 3.233228 3.810699 2.640027 2.970306 19 O 2.360788 2.605566 2.634036 3.312146 3.608035 20 O 3.582247 3.941065 3.836924 4.394715 3.343745 16 17 18 19 20 16 O 0.000000 17 H 0.964061 0.000000 18 H 4.224332 4.712479 0.000000 19 O 4.471321 4.283156 3.332697 0.000000 20 O 3.804136 3.593339 3.741723 1.387826 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 -1.455658 -0.851082 1.411959 2 1 0 -1.780556 -1.887009 1.284738 3 1 0 -0.705206 -0.814875 2.200601 4 1 0 -2.309806 -0.252883 1.716606 5 6 0 -0.852931 -0.340829 0.130060 6 1 0 -0.420940 0.870671 0.406634 7 6 0 0.446834 -0.962257 -0.323568 8 1 0 0.481143 -0.960316 -1.413480 9 6 0 1.663949 -0.179476 0.200463 10 1 0 1.715318 -0.257674 1.290555 11 6 0 2.961269 -0.629991 -0.432409 12 1 0 2.928916 -0.486414 -1.512448 13 1 0 3.799485 -0.064645 -0.029829 14 1 0 3.125725 -1.687821 -0.230205 15 8 0 -1.701429 -0.286123 -0.968755 16 8 0 -2.891480 0.413487 -0.629268 17 1 0 -2.708630 1.283312 -1.002610 18 1 0 0.515872 -1.997746 0.019497 19 8 0 1.484394 1.187427 -0.133831 20 8 0 0.455751 1.689860 0.650718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7171216 0.9723726 0.9019730 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 507.6056422442 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 = 507.5939094845 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001106 -0.000174 0.000021 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.828683451 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0057 = 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 -0.000001069 0.000000275 0.000002091 2 1 0.000001961 0.000000217 -0.000000614 3 1 0.000002146 0.000000685 -0.000001017 4 1 0.000000136 -0.000001757 0.000000377 5 6 -0.000003643 0.000014200 -0.000011252 6 1 0.000000488 -0.000013144 -0.000002172 7 6 0.000000749 0.000004086 -0.000005383 8 1 0.000000695 -0.000001243 0.000000707 9 6 -0.000001068 0.000012146 -0.000000618 10 1 -0.000001353 -0.000001475 0.000001543 11 6 -0.000000715 0.000000811 0.000000081 12 1 -0.000000133 0.000001270 0.000000444 13 1 -0.000000675 0.000001443 0.000000036 14 1 0.000000631 0.000001064 -0.000000032 15 8 0.000056306 -0.000034380 0.000005003 16 8 -0.000048874 0.000024679 0.000007060 17 1 -0.000000450 0.000004445 0.000002702 18 1 0.000000289 0.000001112 0.000003481 19 8 0.000002100 -0.000004232 0.000000261 20 8 -0.000007521 -0.000010201 -0.000002699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056306 RMS 0.000011836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064550 RMS 0.000013385 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 --- -0.17215 0.00137 0.00217 0.00262 0.00620 Eigenvalues --- 0.01017 0.01642 0.02904 0.03476 0.03576 Eigenvalues --- 0.03939 0.04339 0.04430 0.04503 0.05574 Eigenvalues --- 0.05614 0.05817 0.07110 0.07421 0.10371 Eigenvalues --- 0.11490 0.12032 0.12305 0.13075 0.13907 Eigenvalues --- 0.14575 0.15055 0.16838 0.17638 0.18632 Eigenvalues --- 0.19304 0.21975 0.23947 0.24621 0.26203 Eigenvalues --- 0.27583 0.28065 0.29401 0.30821 0.31638 Eigenvalues --- 0.32103 0.32312 0.32970 0.33080 0.33144 Eigenvalues --- 0.33278 0.33545 0.33819 0.34250 0.42871 Eigenvalues --- 0.48273 0.60538 0.76019 1.56345 Eigenvectors required to have negative eigenvalues: R7 R19 R6 A11 A18 1 0.94964 -0.14897 0.09039 -0.08589 -0.08562 D13 D10 A30 D6 D33 1 0.06899 0.05598 -0.04811 -0.04792 -0.04747 RFO step: Lambda0=3.453687350D-09 Lambda=-3.98127876D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032078 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06568 0.00000 0.00000 0.00000 0.00000 2.06567 R2 2.05837 0.00000 0.00000 0.00000 0.00000 2.05837 R3 2.05296 0.00000 0.00000 0.00000 0.00000 2.05296 R4 2.84522 0.00000 0.00000 0.00001 0.00001 2.84522 R5 2.85426 0.00000 0.00000 0.00000 0.00000 2.85426 R6 2.62552 -0.00002 0.00000 -0.00011 -0.00011 2.62541 R7 2.31384 0.00001 0.00000 -0.00014 -0.00014 2.31370 R8 2.06066 0.00000 0.00000 0.00000 0.00000 2.06065 R9 2.90841 -0.00002 0.00000 0.00000 0.00000 2.90842 R10 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R11 2.06755 0.00000 0.00000 0.00001 0.00001 2.06756 R12 2.85751 0.00000 0.00000 0.00000 0.00000 2.85750 R13 2.68076 -0.00003 0.00000 -0.00004 -0.00004 2.68072 R14 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R15 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R16 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R17 2.68642 0.00006 0.00000 0.00026 0.00026 2.68669 R18 1.82181 0.00000 0.00000 0.00002 0.00002 1.82183 R19 2.62261 -0.00001 0.00000 0.00002 0.00002 2.62263 A1 1.89710 0.00000 0.00000 0.00001 0.00001 1.89711 A2 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A3 1.91884 0.00000 0.00000 -0.00002 -0.00002 1.91883 A4 1.89690 0.00000 0.00000 0.00001 0.00001 1.89691 A5 1.90644 0.00000 0.00000 -0.00001 -0.00001 1.90643 A6 1.94646 0.00000 0.00000 0.00001 0.00001 1.94647 A7 2.04965 0.00000 0.00000 -0.00001 -0.00001 2.04964 A8 2.02887 0.00000 0.00000 0.00006 0.00006 2.02893 A9 1.87991 0.00000 0.00000 0.00006 0.00006 1.87996 A10 1.90342 0.00001 0.00000 0.00003 0.00003 1.90345 A11 1.94874 -0.00004 0.00000 -0.00004 -0.00004 1.94870 A12 1.92822 0.00001 0.00000 -0.00001 -0.00001 1.92821 A13 1.89076 0.00001 0.00000 0.00002 0.00002 1.89077 A14 1.88958 0.00000 0.00000 0.00002 0.00002 1.88960 A15 1.90183 0.00001 0.00000 -0.00001 -0.00001 1.90182 A16 1.91773 0.00000 0.00000 -0.00003 -0.00003 1.91770 A17 1.96539 0.00002 0.00000 -0.00001 -0.00001 1.96539 A18 1.88572 -0.00003 0.00000 0.00000 0.00000 1.88572 A19 1.93416 -0.00001 0.00000 0.00000 0.00000 1.93416 A20 1.88557 0.00001 0.00000 0.00002 0.00002 1.88559 A21 1.87239 0.00002 0.00000 0.00002 0.00002 1.87241 A22 1.92836 0.00000 0.00000 0.00001 0.00001 1.92836 A23 1.92967 0.00000 0.00000 -0.00001 -0.00001 1.92966 A24 1.91890 0.00000 0.00000 0.00000 0.00000 1.91889 A25 1.89756 0.00000 0.00000 0.00000 0.00000 1.89756 A26 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A27 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A28 1.91957 0.00000 0.00000 -0.00001 -0.00001 1.91957 A29 1.76478 0.00000 0.00000 -0.00001 -0.00001 1.76477 A30 1.88540 -0.00006 0.00000 -0.00002 -0.00002 1.88537 A31 1.74750 -0.00002 0.00000 0.00002 0.00002 1.74752 D1 -1.16905 0.00000 0.00000 -0.00003 -0.00003 -1.16907 D2 1.09382 0.00000 0.00000 0.00011 0.00011 1.09393 D3 0.91121 0.00000 0.00000 -0.00003 -0.00003 0.91117 D4 -3.10911 0.00000 0.00000 0.00010 0.00010 -3.10900 D5 3.00826 0.00000 0.00000 -0.00002 -0.00002 3.00823 D6 -1.01206 0.00000 0.00000 0.00011 0.00011 -1.01194 D7 2.58834 0.00001 0.00000 0.00036 0.00036 2.58870 D8 -1.60599 0.00000 0.00000 0.00037 0.00037 -1.60562 D9 0.51349 0.00000 0.00000 0.00032 0.00032 0.51382 D10 0.25764 0.00000 0.00000 0.00023 0.00023 0.25787 D11 2.34650 0.00000 0.00000 0.00024 0.00024 2.34674 D12 -1.81720 -0.00001 0.00000 0.00019 0.00019 -1.81701 D13 0.90177 0.00000 0.00000 0.00032 0.00032 0.90209 D14 -3.03977 0.00000 0.00000 0.00041 0.00041 -3.03936 D15 1.15269 0.00000 0.00000 -0.00016 -0.00016 1.15252 D16 -2.96535 0.00000 0.00000 -0.00019 -0.00019 -2.96555 D17 -0.90064 0.00001 0.00000 -0.00017 -0.00017 -0.90082 D18 -3.03419 -0.00001 0.00000 -0.00015 -0.00015 -3.03433 D19 -0.86904 0.00000 0.00000 -0.00018 -0.00018 -0.86922 D20 1.19567 0.00001 0.00000 -0.00016 -0.00016 1.19551 D21 -0.98201 0.00000 0.00000 -0.00011 -0.00011 -0.98213 D22 1.18313 0.00000 0.00000 -0.00014 -0.00014 1.18299 D23 -3.03534 0.00001 0.00000 -0.00012 -0.00012 -3.03547 D24 1.05251 -0.00001 0.00000 -0.00016 -0.00016 1.05235 D25 -3.12920 -0.00001 0.00000 -0.00016 -0.00016 -3.12937 D26 -1.03583 -0.00001 0.00000 -0.00017 -0.00017 -1.03600 D27 -3.07463 0.00000 0.00000 -0.00021 -0.00021 -3.07484 D28 -0.97316 0.00000 0.00000 -0.00021 -0.00021 -0.97337 D29 1.12021 0.00000 0.00000 -0.00022 -0.00022 1.11999 D30 -1.02001 0.00001 0.00000 -0.00017 -0.00017 -1.02018 D31 1.08146 0.00001 0.00000 -0.00018 -0.00018 1.08129 D32 -3.10835 0.00001 0.00000 -0.00018 -0.00018 -3.10853 D33 1.22627 -0.00003 0.00000 -0.00007 -0.00007 1.22620 D34 -0.84763 0.00000 0.00000 -0.00004 -0.00004 -0.84768 D35 -2.93367 -0.00001 0.00000 -0.00006 -0.00006 -2.93373 D36 1.74528 -0.00001 0.00000 -0.00137 -0.00137 1.74391 D37 -0.92759 0.00001 0.00000 0.00015 0.00015 -0.92744 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001456 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.817955D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5056 -DE/DX = 0.0 ! ! R5 R(5,7) 1.5104 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3894 -DE/DX = 0.0 ! ! R7 R(6,20) 1.2244 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5391 -DE/DX = 0.0 ! ! R10 R(7,18) 1.093 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5121 -DE/DX = 0.0 ! ! R13 R(9,19) 1.4186 -DE/DX = 0.0 ! ! R14 R(11,12) 1.09 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4216 -DE/DX = 0.0001 ! ! R18 R(16,17) 0.9641 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6959 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7101 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9416 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6842 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.2308 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.5238 -DE/DX = 0.0 ! ! A7 A(1,5,7) 117.4363 -DE/DX = 0.0 ! ! A8 A(1,5,15) 116.2459 -DE/DX = 0.0 ! ! A9 A(7,5,15) 107.7107 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.0582 -DE/DX = 0.0 ! ! A11 A(5,7,9) 111.6545 -DE/DX = 0.0 ! ! A12 A(5,7,18) 110.4788 -DE/DX = 0.0 ! ! A13 A(8,7,9) 108.3325 -DE/DX = 0.0 ! ! A14 A(8,7,18) 108.265 -DE/DX = 0.0 ! ! A15 A(9,7,18) 108.9667 -DE/DX = 0.0 ! ! A16 A(7,9,10) 109.8779 -DE/DX = 0.0 ! ! A17 A(7,9,11) 112.6088 -DE/DX = 0.0 ! ! A18 A(7,9,19) 108.0437 -DE/DX = 0.0 ! ! A19 A(10,9,11) 110.8193 -DE/DX = 0.0 ! ! A20 A(10,9,19) 108.0351 -DE/DX = 0.0 ! ! A21 A(11,9,19) 107.2801 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.4867 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.5618 -DE/DX = 0.0 ! ! A24 A(9,11,14) 109.9446 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.7221 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.4378 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6318 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9835 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.1145 -DE/DX = 0.0 ! ! A30 A(9,19,20) 108.0252 -DE/DX = -0.0001 ! ! A31 A(6,20,19) 100.1246 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -66.9815 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.6714 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 52.2085 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -178.1387 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 172.3604 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -57.9867 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 148.3008 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -92.0164 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) 29.4209 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) 14.7618 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 134.4446 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -104.1181 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 51.6677 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -174.1663 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) 66.044 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) -169.9022 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) -51.6031 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) -173.846 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -49.7923 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 68.5068 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) -56.2652 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 67.7886 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -173.9123 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 60.3045 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) -179.2901 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -59.3487 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -176.1635 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -55.7581 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 64.1834 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) -58.4421 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) 61.9633 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) -178.0952 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) 70.2601 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) -48.5658 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) -168.0869 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) 99.9973 -DE/DX = 0.0 ! ! D37 D(9,19,20,6) -53.1468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471674 -0.865752 1.387082 2 1 0 -1.794027 -1.901621 1.253101 3 1 0 -0.727721 -0.831629 2.181949 4 1 0 -2.329137 -0.269980 1.687136 5 6 0 -0.859270 -0.349540 0.112174 6 1 0 -0.431296 0.861457 0.397073 7 6 0 0.445043 -0.967317 -0.333317 8 1 0 0.488220 -0.960982 -1.422897 9 6 0 1.656718 -0.184912 0.203720 10 1 0 1.699324 -0.267383 1.293874 11 6 0 2.959797 -0.631066 -0.420349 12 1 0 2.936030 -0.483229 -1.500035 13 1 0 3.793890 -0.066145 -0.008709 14 1 0 3.124131 -1.689460 -0.221019 15 8 0 -1.698872 -0.291653 -0.993291 16 8 0 -2.892658 0.404915 -0.660731 17 1 0 -2.708033 1.276479 -1.029109 18 1 0 0.512782 -2.004066 0.006180 19 8 0 1.477914 1.183058 -0.126588 20 8 0 0.442193 1.680904 0.651546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093110 0.000000 3 H 1.089240 1.773317 0.000000 4 H 1.086379 1.771153 1.767718 0.000000 5 C 1.505624 2.141131 2.129245 2.155770 0.000000 6 H 2.246275 3.197565 2.477941 2.558557 1.315615 7 C 2.577575 2.898807 2.778552 3.502083 1.510411 8 H 3.427278 3.640662 3.806594 4.252915 2.132143 9 C 3.413316 3.994488 3.164994 4.253799 2.523030 10 H 3.228306 3.856929 2.645297 4.047612 2.819498 11 C 4.791641 5.197460 4.517740 5.704797 3.866279 12 H 5.282956 5.653763 5.205907 6.158370 4.125699 13 H 5.505793 6.015476 5.082313 6.356799 4.663348 14 H 4.938209 5.138708 4.620270 5.949296 4.215909 15 O 2.459143 2.765381 3.364054 2.753614 1.389365 16 O 2.797736 3.192155 3.781114 2.507093 2.302445 17 H 3.457704 4.017986 4.321649 3.148505 2.713742 18 H 2.672212 2.624248 2.765399 3.729501 2.152027 19 O 3.897293 4.703657 3.775333 4.460332 2.805048 20 O 3.269458 4.265799 3.166016 3.543821 2.471322 6 7 8 9 10 6 H 0.000000 7 C 2.155424 0.000000 8 H 2.734792 1.090453 0.000000 9 C 2.343519 1.539066 2.147919 0.000000 10 H 2.572563 2.170457 3.054292 1.094099 0.000000 11 C 3.794117 2.538628 2.687497 1.512128 2.158615 12 H 4.092199 2.792954 2.495190 2.151375 3.062999 13 H 4.344802 3.483139 3.705147 2.150984 2.474757 14 H 4.419308 2.776980 2.987176 2.144148 2.519380 15 O 2.206699 2.342746 2.327216 3.564297 4.096273 16 O 2.717661 3.623598 3.725172 4.668190 5.035749 17 H 2.718413 3.932001 3.921394 4.765143 5.215799 18 H 3.042254 1.093022 1.769432 2.157993 2.466193 19 O 2.005676 2.394509 2.693848 1.418597 2.042185 20 O 1.224432 2.825427 3.359314 2.270878 2.405990 11 12 13 14 15 11 C 0.000000 12 H 1.090020 0.000000 13 H 1.088252 1.770293 0.000000 14 H 1.089467 1.768123 1.768843 0.000000 15 O 4.706024 4.666456 5.584862 5.080515 0.000000 16 O 5.948300 5.955404 6.734757 6.386040 1.421593 17 H 6.011124 5.930750 6.717057 6.592719 1.865134 18 H 2.838123 3.233228 3.810699 2.640027 2.970306 19 O 2.360788 2.605566 2.634036 3.312146 3.608035 20 O 3.582247 3.941065 3.836924 4.394715 3.343745 16 17 18 19 20 16 O 0.000000 17 H 0.964061 0.000000 18 H 4.224332 4.712479 0.000000 19 O 4.471321 4.283156 3.332697 0.000000 20 O 3.804136 3.593339 3.741723 1.387826 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 -1.455658 -0.851082 1.411959 2 1 0 -1.780556 -1.887009 1.284738 3 1 0 -0.705206 -0.814875 2.200601 4 1 0 -2.309806 -0.252883 1.716606 5 6 0 -0.852931 -0.340829 0.130060 6 1 0 -0.420940 0.870671 0.406634 7 6 0 0.446834 -0.962257 -0.323568 8 1 0 0.481143 -0.960316 -1.413480 9 6 0 1.663949 -0.179476 0.200463 10 1 0 1.715318 -0.257674 1.290555 11 6 0 2.961269 -0.629991 -0.432409 12 1 0 2.928916 -0.486414 -1.512448 13 1 0 3.799485 -0.064645 -0.029829 14 1 0 3.125725 -1.687821 -0.230205 15 8 0 -1.701429 -0.286123 -0.968755 16 8 0 -2.891480 0.413487 -0.629268 17 1 0 -2.708630 1.283312 -1.002610 18 1 0 0.515872 -1.997746 0.019497 19 8 0 1.484394 1.187427 -0.133831 20 8 0 0.455751 1.689860 0.650718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7171216 0.9723726 0.9019730 ********************************************************************** 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 -- -19.34341 -19.32612 -19.31909 -19.30394 -10.36681 Alpha occ. eigenvalues -- -10.35525 -10.30600 -10.29167 -10.28959 -1.26396 Alpha occ. eigenvalues -- -1.24490 -1.04779 -0.99446 -0.90564 -0.85016 Alpha occ. eigenvalues -- -0.81045 -0.71779 -0.70449 -0.64101 -0.62628 Alpha occ. eigenvalues -- -0.60140 -0.58531 -0.56026 -0.53602 -0.52436 Alpha occ. eigenvalues -- -0.51571 -0.50259 -0.49259 -0.48467 -0.47477 Alpha occ. eigenvalues -- -0.46232 -0.43688 -0.42190 -0.40519 -0.39929 Alpha occ. eigenvalues -- -0.34866 -0.29526 Alpha virt. eigenvalues -- 0.02791 0.03410 0.03814 0.04033 0.05086 Alpha virt. eigenvalues -- 0.05520 0.05693 0.06663 0.06885 0.07987 Alpha virt. eigenvalues -- 0.08012 0.09398 0.09713 0.10295 0.11079 Alpha virt. eigenvalues -- 0.11474 0.11717 0.12246 0.12456 0.13303 Alpha virt. eigenvalues -- 0.13941 0.14385 0.14458 0.14729 0.15320 Alpha virt. eigenvalues -- 0.15573 0.15710 0.16100 0.16725 0.18183 Alpha virt. eigenvalues -- 0.18496 0.18613 0.19403 0.20360 0.20636 Alpha virt. eigenvalues -- 0.21190 0.21378 0.22214 0.22716 0.23320 Alpha virt. eigenvalues -- 0.23566 0.23688 0.24229 0.24979 0.25486 Alpha virt. eigenvalues -- 0.25797 0.26252 0.26814 0.27628 0.28154 Alpha virt. eigenvalues -- 0.28769 0.28810 0.29689 0.29942 0.30474 Alpha virt. eigenvalues -- 0.31554 0.31591 0.32227 0.32959 0.33613 Alpha virt. eigenvalues -- 0.33741 0.34177 0.34892 0.35381 0.35959 Alpha virt. eigenvalues -- 0.36109 0.36531 0.37331 0.37536 0.38003 Alpha virt. eigenvalues -- 0.38941 0.39317 0.39413 0.39894 0.40356 Alpha virt. eigenvalues -- 0.40701 0.41527 0.41847 0.42127 0.42528 Alpha virt. eigenvalues -- 0.42788 0.42997 0.43535 0.44205 0.44398 Alpha virt. eigenvalues -- 0.44633 0.45541 0.45918 0.46504 0.47569 Alpha virt. eigenvalues -- 0.47773 0.48313 0.49008 0.49290 0.50034 Alpha virt. eigenvalues -- 0.50670 0.50910 0.51997 0.52289 0.52440 Alpha virt. eigenvalues -- 0.53306 0.53657 0.54478 0.54935 0.55681 Alpha virt. eigenvalues -- 0.56494 0.56614 0.57179 0.57896 0.58257 Alpha virt. eigenvalues -- 0.59636 0.60328 0.60934 0.61360 0.61681 Alpha virt. eigenvalues -- 0.62370 0.63688 0.64341 0.64650 0.65051 Alpha virt. eigenvalues -- 0.65875 0.67002 0.67253 0.67777 0.68502 Alpha virt. eigenvalues -- 0.69874 0.71248 0.72303 0.72520 0.73806 Alpha virt. eigenvalues -- 0.74546 0.74747 0.75149 0.76007 0.77000 Alpha virt. eigenvalues -- 0.77337 0.77785 0.78421 0.79536 0.80961 Alpha virt. eigenvalues -- 0.81304 0.81597 0.82127 0.82366 0.82484 Alpha virt. eigenvalues -- 0.82963 0.83639 0.85347 0.85624 0.86394 Alpha virt. eigenvalues -- 0.86856 0.87473 0.88026 0.88982 0.89916 Alpha virt. eigenvalues -- 0.90485 0.90861 0.91282 0.91794 0.93075 Alpha virt. eigenvalues -- 0.93386 0.93616 0.94747 0.94895 0.95626 Alpha virt. eigenvalues -- 0.96082 0.96348 0.96982 0.97275 0.98270 Alpha virt. eigenvalues -- 0.99162 1.00038 1.00716 1.01236 1.02086 Alpha virt. eigenvalues -- 1.02264 1.02378 1.03322 1.05051 1.05574 Alpha virt. eigenvalues -- 1.06264 1.06666 1.06829 1.07747 1.08620 Alpha virt. eigenvalues -- 1.08832 1.09462 1.10351 1.10624 1.11956 Alpha virt. eigenvalues -- 1.12327 1.12740 1.13852 1.14285 1.15015 Alpha virt. eigenvalues -- 1.15930 1.16665 1.17709 1.18197 1.18757 Alpha virt. eigenvalues -- 1.19939 1.20616 1.20926 1.21955 1.22824 Alpha virt. eigenvalues -- 1.23428 1.24662 1.25522 1.25697 1.26247 Alpha virt. eigenvalues -- 1.27817 1.28425 1.28625 1.30499 1.30916 Alpha virt. eigenvalues -- 1.31564 1.32566 1.33376 1.34201 1.34599 Alpha virt. eigenvalues -- 1.35267 1.36733 1.37068 1.37959 1.38746 Alpha virt. eigenvalues -- 1.39548 1.39852 1.41430 1.41680 1.42801 Alpha virt. eigenvalues -- 1.43691 1.44033 1.45229 1.46487 1.46953 Alpha virt. eigenvalues -- 1.47696 1.48090 1.50229 1.50980 1.51813 Alpha virt. eigenvalues -- 1.52189 1.52598 1.52948 1.53716 1.54471 Alpha virt. eigenvalues -- 1.55013 1.55967 1.57354 1.57680 1.57763 Alpha virt. eigenvalues -- 1.58440 1.59314 1.59815 1.60441 1.61014 Alpha virt. eigenvalues -- 1.61260 1.61681 1.63195 1.63773 1.64316 Alpha virt. eigenvalues -- 1.65009 1.66037 1.66839 1.68490 1.69186 Alpha virt. eigenvalues -- 1.69690 1.70618 1.70846 1.71776 1.72187 Alpha virt. eigenvalues -- 1.73304 1.73846 1.74668 1.75373 1.76172 Alpha virt. eigenvalues -- 1.77490 1.77939 1.78703 1.78776 1.80293 Alpha virt. eigenvalues -- 1.81028 1.82411 1.82787 1.83573 1.84620 Alpha virt. eigenvalues -- 1.85003 1.86294 1.87521 1.88795 1.89321 Alpha virt. eigenvalues -- 1.90870 1.91383 1.92682 1.93157 1.93628 Alpha virt. eigenvalues -- 1.94296 1.97333 1.97597 1.98541 2.01481 Alpha virt. eigenvalues -- 2.01993 2.04101 2.05050 2.06037 2.06830 Alpha virt. eigenvalues -- 2.07887 2.08310 2.09863 2.11083 2.11383 Alpha virt. eigenvalues -- 2.11678 2.12644 2.14278 2.14532 2.15568 Alpha virt. eigenvalues -- 2.15689 2.17672 2.18189 2.20284 2.21870 Alpha virt. eigenvalues -- 2.22281 2.24387 2.25576 2.25832 2.28568 Alpha virt. eigenvalues -- 2.29585 2.31324 2.31836 2.33302 2.34638 Alpha virt. eigenvalues -- 2.35568 2.35836 2.37687 2.39009 2.39563 Alpha virt. eigenvalues -- 2.40207 2.43349 2.44383 2.45535 2.46390 Alpha virt. eigenvalues -- 2.48098 2.49850 2.50292 2.51549 2.54574 Alpha virt. eigenvalues -- 2.56179 2.56773 2.58214 2.59479 2.60894 Alpha virt. eigenvalues -- 2.63639 2.64828 2.66229 2.68142 2.68324 Alpha virt. eigenvalues -- 2.69674 2.71428 2.73049 2.74613 2.75824 Alpha virt. eigenvalues -- 2.76687 2.80685 2.81568 2.83815 2.84859 Alpha virt. eigenvalues -- 2.86277 2.88727 2.91083 2.92838 2.93450 Alpha virt. eigenvalues -- 2.95408 2.98526 2.98940 3.02156 3.03834 Alpha virt. eigenvalues -- 3.04574 3.06908 3.08988 3.12152 3.13588 Alpha virt. eigenvalues -- 3.14770 3.17716 3.18147 3.20301 3.22113 Alpha virt. eigenvalues -- 3.22811 3.24421 3.25985 3.27614 3.29420 Alpha virt. eigenvalues -- 3.29717 3.30972 3.32451 3.33861 3.36735 Alpha virt. eigenvalues -- 3.37281 3.38469 3.40244 3.40678 3.43774 Alpha virt. eigenvalues -- 3.45178 3.46135 3.46701 3.47743 3.50099 Alpha virt. eigenvalues -- 3.50833 3.52278 3.52803 3.54657 3.55221 Alpha virt. eigenvalues -- 3.56677 3.58244 3.59141 3.60432 3.60676 Alpha virt. eigenvalues -- 3.62924 3.63281 3.65685 3.65961 3.66955 Alpha virt. eigenvalues -- 3.67723 3.69452 3.71260 3.72733 3.73611 Alpha virt. eigenvalues -- 3.75064 3.75464 3.77116 3.78204 3.80643 Alpha virt. eigenvalues -- 3.81781 3.83414 3.83816 3.84871 3.88166 Alpha virt. eigenvalues -- 3.89020 3.89516 3.90642 3.94465 3.95203 Alpha virt. eigenvalues -- 3.96037 3.97948 3.98978 3.99641 4.01943 Alpha virt. eigenvalues -- 4.02320 4.03793 4.04303 4.04525 4.05508 Alpha virt. eigenvalues -- 4.07631 4.09300 4.09972 4.12198 4.13918 Alpha virt. eigenvalues -- 4.15644 4.16159 4.17039 4.18324 4.19250 Alpha virt. eigenvalues -- 4.21010 4.23234 4.23920 4.26711 4.27335 Alpha virt. eigenvalues -- 4.29849 4.31244 4.32107 4.33675 4.35659 Alpha virt. eigenvalues -- 4.36979 4.38427 4.39548 4.41169 4.42119 Alpha virt. eigenvalues -- 4.42971 4.45228 4.46397 4.48244 4.49757 Alpha virt. eigenvalues -- 4.50498 4.53556 4.54756 4.57182 4.57758 Alpha virt. eigenvalues -- 4.58893 4.60263 4.60933 4.62367 4.63626 Alpha virt. eigenvalues -- 4.65282 4.66491 4.68192 4.69939 4.70597 Alpha virt. eigenvalues -- 4.72639 4.73361 4.74569 4.76264 4.78267 Alpha virt. eigenvalues -- 4.79858 4.81364 4.83742 4.85567 4.88885 Alpha virt. eigenvalues -- 4.90374 4.93363 4.95064 4.96860 4.97991 Alpha virt. eigenvalues -- 4.98236 5.00545 5.01855 5.03698 5.05101 Alpha virt. eigenvalues -- 5.06663 5.07627 5.09105 5.10115 5.11299 Alpha virt. eigenvalues -- 5.13287 5.14142 5.15281 5.16693 5.19061 Alpha virt. eigenvalues -- 5.20471 5.21073 5.23320 5.23957 5.27234 Alpha virt. eigenvalues -- 5.28119 5.28842 5.29793 5.34691 5.37618 Alpha virt. eigenvalues -- 5.39558 5.41895 5.43501 5.44637 5.46387 Alpha virt. eigenvalues -- 5.47770 5.51939 5.54693 5.56418 5.57232 Alpha virt. eigenvalues -- 5.60207 5.63963 5.64317 5.69592 5.71944 Alpha virt. eigenvalues -- 5.75338 5.77731 5.83304 5.86201 5.88179 Alpha virt. eigenvalues -- 5.91093 5.92178 5.94034 5.96377 5.98029 Alpha virt. eigenvalues -- 5.99394 6.04474 6.06117 6.10915 6.16033 Alpha virt. eigenvalues -- 6.20252 6.26176 6.29735 6.31650 6.33429 Alpha virt. eigenvalues -- 6.35227 6.40498 6.43657 6.46227 6.47721 Alpha virt. eigenvalues -- 6.51526 6.55018 6.56795 6.58650 6.59760 Alpha virt. eigenvalues -- 6.63593 6.64195 6.66223 6.69044 6.70250 Alpha virt. eigenvalues -- 6.73348 6.77089 6.78364 6.81268 6.86257 Alpha virt. eigenvalues -- 6.90577 6.90939 6.93980 6.97109 6.99203 Alpha virt. eigenvalues -- 7.01805 7.03933 7.04223 7.06567 7.11503 Alpha virt. eigenvalues -- 7.12039 7.14789 7.17259 7.19323 7.22281 Alpha virt. eigenvalues -- 7.29622 7.33610 7.37863 7.42121 7.44545 Alpha virt. eigenvalues -- 7.53848 7.58181 7.65756 7.71670 7.79510 Alpha virt. eigenvalues -- 7.82079 7.99116 8.04961 8.25723 8.38119 Alpha virt. eigenvalues -- 8.46179 14.39739 15.00406 15.26470 15.56160 Alpha virt. eigenvalues -- 17.39044 17.66522 18.23419 18.89088 19.16041 Beta occ. eigenvalues -- -19.34085 -19.32606 -19.31705 -19.29271 -10.36017 Beta occ. eigenvalues -- -10.35498 -10.30604 -10.29147 -10.28961 -1.25975 Beta occ. eigenvalues -- -1.23170 -1.04295 -0.97695 -0.89761 -0.84429 Beta occ. eigenvalues -- -0.80879 -0.71239 -0.69109 -0.62924 -0.62060 Beta occ. eigenvalues -- -0.59633 -0.57642 -0.55371 -0.53109 -0.51913 Beta occ. eigenvalues -- -0.50043 -0.49410 -0.48964 -0.48184 -0.46606 Beta occ. eigenvalues -- -0.44772 -0.43294 -0.41041 -0.40284 -0.37740 Beta occ. eigenvalues -- -0.32956 Beta virt. eigenvalues -- -0.04001 0.03046 0.03532 0.03919 0.04315 Beta virt. eigenvalues -- 0.05218 0.05596 0.05901 0.06894 0.07076 Beta virt. eigenvalues -- 0.08112 0.08248 0.09623 0.09944 0.10455 Beta virt. eigenvalues -- 0.11194 0.11642 0.11870 0.12472 0.12687 Beta virt. eigenvalues -- 0.13418 0.14062 0.14591 0.14638 0.14896 Beta virt. eigenvalues -- 0.15448 0.15757 0.16004 0.16361 0.16852 Beta virt. eigenvalues -- 0.18293 0.18674 0.18862 0.19563 0.20611 Beta virt. eigenvalues -- 0.20812 0.21311 0.21585 0.22457 0.22995 Beta virt. eigenvalues -- 0.23521 0.23724 0.23912 0.24402 0.25161 Beta virt. eigenvalues -- 0.25682 0.26093 0.26453 0.26979 0.27789 Beta virt. eigenvalues -- 0.28291 0.28889 0.28945 0.29822 0.30160 Beta virt. eigenvalues -- 0.30746 0.31737 0.31782 0.32465 0.33064 Beta virt. eigenvalues -- 0.33767 0.34015 0.34522 0.35052 0.35554 Beta virt. eigenvalues -- 0.36093 0.36304 0.36707 0.37413 0.37635 Beta virt. eigenvalues -- 0.38157 0.39093 0.39396 0.39667 0.40065 Beta virt. eigenvalues -- 0.40575 0.41046 0.41633 0.41982 0.42281 Beta virt. eigenvalues -- 0.42752 0.42946 0.43560 0.43643 0.44417 Beta virt. eigenvalues -- 0.44586 0.44885 0.45643 0.46067 0.46681 Beta virt. eigenvalues -- 0.47648 0.47936 0.48411 0.49247 0.49432 Beta virt. eigenvalues -- 0.50128 0.50872 0.51173 0.52166 0.52375 Beta virt. eigenvalues -- 0.52573 0.53497 0.53823 0.54678 0.55035 Beta virt. eigenvalues -- 0.55814 0.56703 0.56859 0.57305 0.58021 Beta virt. eigenvalues -- 0.58527 0.59775 0.60450 0.61038 0.61488 Beta virt. eigenvalues -- 0.61719 0.62586 0.63800 0.64476 0.64820 Beta virt. eigenvalues -- 0.65271 0.66035 0.67160 0.67402 0.67946 Beta virt. eigenvalues -- 0.68662 0.69947 0.71358 0.72433 0.72597 Beta virt. eigenvalues -- 0.73876 0.74652 0.74890 0.75233 0.76166 Beta virt. eigenvalues -- 0.77101 0.77398 0.77847 0.78501 0.79646 Beta virt. eigenvalues -- 0.81066 0.81411 0.81681 0.82198 0.82496 Beta virt. eigenvalues -- 0.82646 0.83077 0.83756 0.85429 0.85701 Beta virt. eigenvalues -- 0.86487 0.86957 0.87550 0.88125 0.89080 Beta virt. eigenvalues -- 0.89980 0.90625 0.90964 0.91377 0.91869 Beta virt. eigenvalues -- 0.93131 0.93478 0.93685 0.94873 0.95039 Beta virt. eigenvalues -- 0.95763 0.96156 0.96449 0.97069 0.97350 Beta virt. eigenvalues -- 0.98513 0.99321 1.00131 1.00782 1.01342 Beta virt. eigenvalues -- 1.02297 1.02376 1.02439 1.03449 1.05151 Beta virt. eigenvalues -- 1.05623 1.06382 1.06797 1.06985 1.07826 Beta virt. eigenvalues -- 1.08728 1.08903 1.09615 1.10465 1.10718 Beta virt. eigenvalues -- 1.12039 1.12458 1.12827 1.13927 1.14367 Beta virt. eigenvalues -- 1.15068 1.16036 1.16727 1.17793 1.18264 Beta virt. eigenvalues -- 1.18826 1.20015 1.20769 1.20971 1.22013 Beta virt. eigenvalues -- 1.22874 1.23547 1.24710 1.25623 1.25745 Beta virt. eigenvalues -- 1.26310 1.27953 1.28549 1.28738 1.30607 Beta virt. eigenvalues -- 1.31081 1.31708 1.32730 1.33433 1.34273 Beta virt. eigenvalues -- 1.34785 1.35344 1.36828 1.37187 1.38133 Beta virt. eigenvalues -- 1.38864 1.39604 1.40020 1.41563 1.41730 Beta virt. eigenvalues -- 1.42899 1.43798 1.44139 1.45318 1.46629 Beta virt. eigenvalues -- 1.47077 1.47808 1.48171 1.50298 1.51038 Beta virt. eigenvalues -- 1.51933 1.52346 1.52680 1.53130 1.53890 Beta virt. eigenvalues -- 1.54540 1.55055 1.56126 1.57457 1.57745 Beta virt. eigenvalues -- 1.57860 1.58502 1.59415 1.59916 1.60509 Beta virt. eigenvalues -- 1.61111 1.61364 1.61818 1.63276 1.63849 Beta virt. eigenvalues -- 1.64393 1.65223 1.66181 1.66993 1.68672 Beta virt. eigenvalues -- 1.69371 1.69802 1.70830 1.71292 1.71899 Beta virt. eigenvalues -- 1.72322 1.73467 1.74097 1.74851 1.75526 Beta virt. eigenvalues -- 1.76268 1.77589 1.78059 1.78838 1.78892 Beta virt. eigenvalues -- 1.80499 1.81171 1.82493 1.83006 1.83687 Beta virt. eigenvalues -- 1.84721 1.85279 1.86417 1.87620 1.88931 Beta virt. eigenvalues -- 1.89410 1.90983 1.91656 1.92838 1.93313 Beta virt. eigenvalues -- 1.93742 1.94439 1.97491 1.97835 1.98688 Beta virt. eigenvalues -- 2.01677 2.02131 2.04203 2.05225 2.06176 Beta virt. eigenvalues -- 2.06966 2.08126 2.08435 2.09988 2.11138 Beta virt. eigenvalues -- 2.11492 2.11916 2.12785 2.14487 2.14674 Beta virt. eigenvalues -- 2.15709 2.15905 2.17882 2.18463 2.20427 Beta virt. eigenvalues -- 2.22017 2.22487 2.24477 2.25812 2.26143 Beta virt. eigenvalues -- 2.28715 2.29789 2.31538 2.32101 2.33462 Beta virt. eigenvalues -- 2.34891 2.35749 2.36095 2.37929 2.39296 Beta virt. eigenvalues -- 2.40066 2.40454 2.43707 2.44526 2.45901 Beta virt. eigenvalues -- 2.46508 2.48385 2.50057 2.50615 2.51835 Beta virt. eigenvalues -- 2.54858 2.56511 2.56973 2.58696 2.59761 Beta virt. eigenvalues -- 2.61286 2.63872 2.65060 2.66380 2.68343 Beta virt. eigenvalues -- 2.68528 2.69852 2.71690 2.73339 2.74872 Beta virt. eigenvalues -- 2.76058 2.76900 2.80961 2.81898 2.84086 Beta virt. eigenvalues -- 2.85039 2.86570 2.89144 2.91455 2.93101 Beta virt. eigenvalues -- 2.93673 2.95739 2.98808 2.99383 3.02446 Beta virt. eigenvalues -- 3.04424 3.05109 3.07088 3.09446 3.12439 Beta virt. eigenvalues -- 3.13782 3.15008 3.17851 3.18382 3.20576 Beta virt. eigenvalues -- 3.22350 3.23044 3.24728 3.26173 3.27951 Beta virt. eigenvalues -- 3.29670 3.30023 3.31209 3.32794 3.34176 Beta virt. eigenvalues -- 3.36903 3.37668 3.38791 3.40465 3.40961 Beta virt. eigenvalues -- 3.44003 3.45290 3.46429 3.47098 3.47863 Beta virt. eigenvalues -- 3.50387 3.51019 3.52472 3.53109 3.54898 Beta virt. eigenvalues -- 3.55371 3.56962 3.58630 3.59315 3.60703 Beta virt. eigenvalues -- 3.60985 3.63221 3.63466 3.65852 3.66498 Beta virt. eigenvalues -- 3.67149 3.68131 3.69801 3.71515 3.73051 Beta virt. eigenvalues -- 3.73725 3.75318 3.75832 3.77420 3.78327 Beta virt. eigenvalues -- 3.80913 3.81970 3.83568 3.84104 3.85101 Beta virt. eigenvalues -- 3.88354 3.89241 3.89982 3.90858 3.94739 Beta virt. eigenvalues -- 3.95618 3.96273 3.98315 3.99430 3.99967 Beta virt. eigenvalues -- 4.02127 4.02880 4.03968 4.04651 4.04811 Beta virt. eigenvalues -- 4.05862 4.07820 4.09500 4.10323 4.12488 Beta virt. eigenvalues -- 4.14216 4.15968 4.16318 4.17297 4.18536 Beta virt. eigenvalues -- 4.19537 4.21315 4.23536 4.24273 4.27134 Beta virt. eigenvalues -- 4.27538 4.30057 4.31472 4.32478 4.33908 Beta virt. eigenvalues -- 4.35915 4.37134 4.38816 4.39858 4.41395 Beta virt. eigenvalues -- 4.42338 4.43355 4.45382 4.46675 4.48380 Beta virt. eigenvalues -- 4.49957 4.50648 4.53769 4.54863 4.57423 Beta virt. eigenvalues -- 4.57941 4.59093 4.60526 4.61091 4.62548 Beta virt. eigenvalues -- 4.63854 4.65529 4.66760 4.68527 4.70365 Beta virt. eigenvalues -- 4.70743 4.72890 4.73636 4.74821 4.76550 Beta virt. eigenvalues -- 4.78508 4.80049 4.81806 4.84005 4.85631 Beta virt. eigenvalues -- 4.89156 4.90712 4.93573 4.95283 4.97015 Beta virt. eigenvalues -- 4.98469 4.98558 5.00725 5.02121 5.03850 Beta virt. eigenvalues -- 5.05266 5.06916 5.07760 5.09235 5.10309 Beta virt. eigenvalues -- 5.11520 5.13447 5.14290 5.15380 5.16856 Beta virt. eigenvalues -- 5.19215 5.20720 5.21293 5.23528 5.24143 Beta virt. eigenvalues -- 5.27437 5.28281 5.29024 5.30099 5.34920 Beta virt. eigenvalues -- 5.37802 5.39722 5.42053 5.43852 5.44797 Beta virt. eigenvalues -- 5.46639 5.47944 5.52307 5.54925 5.56659 Beta virt. eigenvalues -- 5.57321 5.60424 5.64312 5.64425 5.70025 Beta virt. eigenvalues -- 5.72298 5.75813 5.78519 5.83569 5.86440 Beta virt. eigenvalues -- 5.88466 5.91284 5.92356 5.94294 5.96433 Beta virt. eigenvalues -- 5.98310 5.99686 6.04730 6.06448 6.11145 Beta virt. eigenvalues -- 6.16270 6.20794 6.26468 6.30088 6.32116 Beta virt. eigenvalues -- 6.34088 6.36066 6.40713 6.43965 6.46912 Beta virt. eigenvalues -- 6.47789 6.51643 6.55272 6.57272 6.58924 Beta virt. eigenvalues -- 6.60670 6.64036 6.64772 6.66713 6.70377 Beta virt. eigenvalues -- 6.70915 6.73887 6.77730 6.78688 6.81734 Beta virt. eigenvalues -- 6.88140 6.90737 6.91320 6.94125 6.97693 Beta virt. eigenvalues -- 6.99575 7.02205 7.04830 7.04958 7.07571 Beta virt. eigenvalues -- 7.12758 7.13001 7.15820 7.18103 7.20382 Beta virt. eigenvalues -- 7.23674 7.30838 7.34538 7.38639 7.43552 Beta virt. eigenvalues -- 7.45113 7.55514 7.60136 7.66085 7.72123 Beta virt. eigenvalues -- 7.80103 7.83011 8.00998 8.06792 8.25855 Beta virt. eigenvalues -- 8.38347 8.46702 14.41148 15.00701 15.26793 Beta virt. eigenvalues -- 15.56255 17.39307 17.66610 18.23536 18.89565 Beta virt. eigenvalues -- 19.16225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.154003 0.397868 0.353595 0.445442 -0.298565 -0.146896 2 H 0.397868 0.390379 -0.030152 0.021648 0.005910 -0.002107 3 H 0.353595 -0.030152 0.405307 -0.021734 0.007962 -0.029839 4 H 0.445442 0.021648 -0.021734 0.366593 -0.045311 -0.017069 5 C -0.298565 0.005910 0.007962 -0.045311 6.838436 0.189348 6 H -0.146896 -0.002107 -0.029839 -0.017069 0.189348 0.626692 7 C 0.052096 0.001217 -0.033737 0.011832 -0.479899 -0.031640 8 H -0.007205 0.000224 -0.002667 0.000584 -0.120060 -0.019018 9 C -0.060954 -0.019512 0.010622 -0.005228 0.060518 0.002687 10 H 0.012305 -0.002675 0.004629 -0.003200 -0.028932 -0.009426 11 C 0.010189 0.000990 -0.000523 0.000734 -0.060473 -0.003549 12 H 0.001573 -0.000139 0.000307 -0.000061 0.003468 -0.001477 13 H 0.000375 -0.000051 0.000283 0.000099 0.001691 -0.000104 14 H -0.000524 0.000240 -0.000404 0.000073 0.001764 0.000121 15 O 0.091972 0.000322 0.007337 -0.003211 -0.512549 0.033467 16 O 0.045584 -0.010518 0.003384 0.003681 -0.164589 -0.016099 17 H -0.012694 0.000650 -0.001833 -0.001438 0.018223 0.025485 18 H -0.014166 -0.014539 0.005738 -0.004578 -0.019748 0.021596 19 O 0.003465 0.001533 -0.007230 0.002065 0.037673 0.014809 20 O 0.028709 -0.001532 0.026581 -0.006073 -0.275460 -0.004640 7 8 9 10 11 12 1 C 0.052096 -0.007205 -0.060954 0.012305 0.010189 0.001573 2 H 0.001217 0.000224 -0.019512 -0.002675 0.000990 -0.000139 3 H -0.033737 -0.002667 0.010622 0.004629 -0.000523 0.000307 4 H 0.011832 0.000584 -0.005228 -0.003200 0.000734 -0.000061 5 C -0.479899 -0.120060 0.060518 -0.028932 -0.060473 0.003468 6 H -0.031640 -0.019018 0.002687 -0.009426 -0.003549 -0.001477 7 C 6.301264 0.528692 -0.206512 -0.011624 0.101746 -0.020833 8 H 0.528692 0.515876 -0.039731 0.012711 -0.028470 -0.033017 9 C -0.206512 -0.039731 5.713770 0.380482 -0.380302 -0.042338 10 H -0.011624 0.012711 0.380482 0.487241 -0.104448 -0.005843 11 C 0.101746 -0.028470 -0.380302 -0.104448 6.272896 0.417727 12 H -0.020833 -0.033017 -0.042338 -0.005843 0.417727 0.419917 13 H -0.007593 -0.001483 -0.051176 -0.026868 0.448357 -0.008986 14 H 0.012296 0.003506 -0.000660 0.002308 0.386372 -0.005125 15 O -0.000982 0.042189 0.052035 0.004084 0.000828 0.001407 16 O 0.008853 -0.010179 -0.001957 -0.000508 0.001129 0.000212 17 H -0.007136 -0.001637 0.000567 0.000172 -0.000475 -0.000009 18 H 0.181994 -0.071564 0.085949 0.000088 0.003195 0.009862 19 O 0.092656 0.007491 -0.166438 -0.081408 0.076453 0.021184 20 O 0.078152 0.004775 -0.032154 -0.001014 -0.015965 -0.005325 13 14 15 16 17 18 1 C 0.000375 -0.000524 0.091972 0.045584 -0.012694 -0.014166 2 H -0.000051 0.000240 0.000322 -0.010518 0.000650 -0.014539 3 H 0.000283 -0.000404 0.007337 0.003384 -0.001833 0.005738 4 H 0.000099 0.000073 -0.003211 0.003681 -0.001438 -0.004578 5 C 0.001691 0.001764 -0.512549 -0.164589 0.018223 -0.019748 6 H -0.000104 0.000121 0.033467 -0.016099 0.025485 0.021596 7 C -0.007593 0.012296 -0.000982 0.008853 -0.007136 0.181994 8 H -0.001483 0.003506 0.042189 -0.010179 -0.001637 -0.071564 9 C -0.051176 -0.000660 0.052035 -0.001957 0.000567 0.085949 10 H -0.026868 0.002308 0.004084 -0.000508 0.000172 0.000088 11 C 0.448357 0.386372 0.000828 0.001129 -0.000475 0.003195 12 H -0.008986 -0.005125 0.001407 0.000212 -0.000009 0.009862 13 H 0.399334 -0.006963 0.000225 0.000028 -0.000027 0.001779 14 H -0.006963 0.356492 -0.000243 0.000054 0.000000 -0.012719 15 O 0.000225 -0.000243 8.959958 -0.173954 0.023517 -0.004437 16 O 0.000028 0.000054 -0.173954 8.427051 0.193161 0.001761 17 H -0.000027 0.000000 0.023517 0.193161 0.594561 0.000783 18 H 0.001779 -0.012719 -0.004437 0.001761 0.000783 0.485852 19 O 0.015543 -0.008116 -0.010563 0.003749 0.000504 -0.008831 20 O -0.000681 0.001523 0.010800 0.003299 -0.002027 -0.005997 19 20 1 C 0.003465 0.028709 2 H 0.001533 -0.001532 3 H -0.007230 0.026581 4 H 0.002065 -0.006073 5 C 0.037673 -0.275460 6 H 0.014809 -0.004640 7 C 0.092656 0.078152 8 H 0.007491 0.004775 9 C -0.166438 -0.032154 10 H -0.081408 -0.001014 11 C 0.076453 -0.015965 12 H 0.021184 -0.005325 13 H 0.015543 -0.000681 14 H -0.008116 0.001523 15 O -0.010563 0.010800 16 O 0.003749 0.003299 17 H 0.000504 -0.002027 18 H -0.008831 -0.005997 19 O 8.741553 -0.260733 20 O -0.260733 8.991241 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014869 0.000240 -0.002169 0.004127 -0.044409 0.001985 2 H 0.000240 0.010773 -0.001829 -0.000967 0.007171 -0.000854 3 H -0.002169 -0.001829 0.000340 0.001898 -0.008718 0.001468 4 H 0.004127 -0.000967 0.001898 0.001826 -0.006385 0.000874 5 C -0.044409 0.007171 -0.008718 -0.006385 0.865597 0.041282 6 H 0.001985 -0.000854 0.001468 0.000874 0.041282 -0.079673 7 C 0.016449 -0.001692 0.004230 -0.000334 -0.156815 -0.005311 8 H 0.000980 0.000213 0.000242 -0.000034 -0.004440 0.001138 9 C -0.001378 0.001567 -0.001977 0.000454 0.038461 -0.002381 10 H 0.001777 0.000081 0.000091 0.000163 -0.009763 -0.000700 11 C 0.000659 -0.000606 0.000574 -0.000010 -0.018279 -0.000334 12 H 0.000103 -0.000053 0.000033 -0.000001 -0.003576 0.000154 13 H -0.000065 -0.000041 0.000004 -0.000004 -0.001300 0.000229 14 H 0.000006 -0.000004 -0.000015 0.000008 0.001438 -0.000467 15 O 0.001078 -0.000330 0.000236 0.000155 -0.077743 -0.001178 16 O 0.004316 -0.001490 0.000768 0.000390 -0.017469 -0.000385 17 H -0.001310 0.000122 -0.000128 0.000047 0.006868 0.000621 18 H 0.000501 0.000512 -0.000345 -0.000145 0.004045 -0.001069 19 O -0.002617 0.000175 -0.000250 -0.000096 0.050137 0.002081 20 O 0.011989 -0.000632 0.002496 -0.000094 -0.169329 -0.044390 7 8 9 10 11 12 1 C 0.016449 0.000980 -0.001378 0.001777 0.000659 0.000103 2 H -0.001692 0.000213 0.001567 0.000081 -0.000606 -0.000053 3 H 0.004230 0.000242 -0.001977 0.000091 0.000574 0.000033 4 H -0.000334 -0.000034 0.000454 0.000163 -0.000010 -0.000001 5 C -0.156815 -0.004440 0.038461 -0.009763 -0.018279 -0.003576 6 H -0.005311 0.001138 -0.002381 -0.000700 -0.000334 0.000154 7 C 0.049425 0.002286 -0.022331 0.008382 0.011769 0.003059 8 H 0.002286 0.001475 -0.003575 0.000255 0.001202 0.000373 9 C -0.022331 -0.003575 0.103281 -0.001625 -0.036741 -0.008646 10 H 0.008382 0.000255 -0.001625 0.001346 -0.000778 0.000106 11 C 0.011769 0.001202 -0.036741 -0.000778 0.024205 0.004092 12 H 0.003059 0.000373 -0.008646 0.000106 0.004092 0.002059 13 H 0.002722 0.000334 -0.012337 -0.000305 0.006705 0.000987 14 H -0.003230 -0.000429 0.011813 0.000317 -0.008064 -0.001331 15 O 0.025015 0.000329 -0.003506 0.000389 0.002462 0.000477 16 O 0.001692 -0.000202 -0.000308 -0.000005 0.000218 0.000065 17 H -0.000844 0.000038 0.000246 0.000049 -0.000080 -0.000024 18 H 0.009406 0.000129 -0.000270 -0.001067 -0.002386 -0.000781 19 O -0.018926 -0.000159 -0.018769 -0.002651 0.003290 0.000209 20 O 0.045579 0.000762 -0.012883 0.003703 0.009530 0.001330 13 14 15 16 17 18 1 C -0.000065 0.000006 0.001078 0.004316 -0.001310 0.000501 2 H -0.000041 -0.000004 -0.000330 -0.001490 0.000122 0.000512 3 H 0.000004 -0.000015 0.000236 0.000768 -0.000128 -0.000345 4 H -0.000004 0.000008 0.000155 0.000390 0.000047 -0.000145 5 C -0.001300 0.001438 -0.077743 -0.017469 0.006868 0.004045 6 H 0.000229 -0.000467 -0.001178 -0.000385 0.000621 -0.001069 7 C 0.002722 -0.003230 0.025015 0.001692 -0.000844 0.009406 8 H 0.000334 -0.000429 0.000329 -0.000202 0.000038 0.000129 9 C -0.012337 0.011813 -0.003506 -0.000308 0.000246 -0.000270 10 H -0.000305 0.000317 0.000389 -0.000005 0.000049 -0.001067 11 C 0.006705 -0.008064 0.002462 0.000218 -0.000080 -0.002386 12 H 0.000987 -0.001331 0.000477 0.000065 -0.000024 -0.000781 13 H 0.001510 -0.001831 0.000133 0.000019 -0.000008 -0.000053 14 H -0.001831 0.002404 -0.000141 -0.000028 0.000007 0.000957 15 O 0.000133 -0.000141 0.129102 -0.006058 -0.000583 -0.000688 16 O 0.000019 -0.000028 -0.006058 0.011969 -0.002094 0.000238 17 H -0.000008 0.000007 -0.000583 -0.002094 0.002824 -0.000057 18 H -0.000053 0.000957 -0.000688 0.000238 -0.000057 0.004690 19 O 0.002797 -0.000869 -0.006123 -0.001076 0.000585 0.000249 20 O 0.000362 -0.000444 0.015776 0.002623 -0.001985 0.000846 19 20 1 C -0.002617 0.011989 2 H 0.000175 -0.000632 3 H -0.000250 0.002496 4 H -0.000096 -0.000094 5 C 0.050137 -0.169329 6 H 0.002081 -0.044390 7 C -0.018926 0.045579 8 H -0.000159 0.000762 9 C -0.018769 -0.012883 10 H -0.002651 0.003703 11 C 0.003290 0.009530 12 H 0.000209 0.001330 13 H 0.002797 0.000362 14 H -0.000869 -0.000444 15 O -0.006123 0.015776 16 O -0.001076 0.002623 17 H 0.000585 -0.001985 18 H 0.000249 0.000846 19 O 0.107051 -0.046004 20 O -0.046004 0.596247 Mulliken charges and spin densities: 1 2 1 C -1.056172 0.007131 2 H 0.260243 0.012357 3 H 0.302373 -0.003051 4 H 0.255152 0.001872 5 C 0.840591 0.496771 6 H 0.367659 -0.086909 7 C -0.570843 -0.029467 8 H 0.218983 0.000917 9 C 0.700332 0.029095 10 H 0.371925 -0.000234 11 C -1.126410 -0.002574 12 H 0.247494 -0.001366 13 H 0.236219 -0.000141 14 H 0.270005 0.000097 15 O -0.522203 0.078800 16 O -0.314142 -0.006818 17 H 0.169652 0.004292 18 H 0.357983 0.014712 19 O -0.475362 0.069034 20 O -0.533479 0.415481 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.238403 0.018309 5 C 0.840591 0.496771 7 C 0.006123 -0.013837 9 C 1.072257 0.028861 11 C -0.372692 -0.003983 15 O -0.522203 0.078800 16 O -0.144489 -0.002526 19 O -0.475362 0.069034 20 O -0.165820 0.328571 Electronic spatial extent (au): = 1402.8825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5195 Y= -2.1709 Z= 0.3632 Tot= 2.2615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3341 YY= -56.0931 ZZ= -54.3634 XY= -7.4103 XZ= -0.9311 YZ= -3.3973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5961 YY= -1.1628 ZZ= 0.5668 XY= -7.4103 XZ= -0.9311 YZ= -3.3973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5272 YYY= 2.4830 ZZZ= -4.8021 XYY= -15.2989 XXY= 10.8073 XXZ= 0.8485 XZZ= -3.8161 YZZ= 4.1672 YYZ= -5.6290 XYZ= 6.3476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1176.7055 YYYY= -335.6063 ZZZZ= -252.5213 XXXY= -30.9768 XXXZ= 13.1686 YYYX= -15.4301 YYYZ= -8.5613 ZZZX= 11.8209 ZZZY= -1.5656 XXYY= -229.8443 XXZZ= -231.8018 YYZZ= -99.4344 XXYZ= -13.7134 YYXZ= 12.7187 ZZXY= -7.4347 N-N= 5.075939094845D+02 E-N=-2.182139594302D+03 KE= 4.949957848352D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01211 13.61469 4.85806 4.54137 2 H(1) 0.01090 48.72902 17.38773 16.25425 3 H(1) 0.00014 0.62951 0.22463 0.20998 4 H(1) 0.00211 9.43235 3.36570 3.14629 5 C(13) 0.09136 102.70246 36.64679 34.25785 6 H(1) -0.01636 -73.13899 -26.09781 -24.39654 7 C(13) 0.00626 7.03718 2.51104 2.34735 8 H(1) -0.00004 -0.18161 -0.06480 -0.06058 9 C(13) -0.00141 -1.58869 -0.56688 -0.52993 10 H(1) 0.00051 2.26286 0.80744 0.75481 11 C(13) -0.00146 -1.63891 -0.58480 -0.54668 12 H(1) 0.00000 -0.00984 -0.00351 -0.00328 13 H(1) 0.00001 0.04671 0.01667 0.01558 14 H(1) -0.00018 -0.78278 -0.27931 -0.26111 15 O(17) 0.01387 -8.40659 -2.99968 -2.80414 16 O(17) 0.02179 -13.20627 -4.71232 -4.40514 17 H(1) 0.00110 4.92882 1.75873 1.64408 18 H(1) 0.01205 53.84598 19.21358 17.96109 19 O(17) 0.01970 -11.93996 -4.26047 -3.98274 20 O(17) 0.04599 -27.87650 -9.94703 -9.29860 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010704 -0.000988 0.011692 2 Atom -0.003613 0.003645 -0.000032 3 Atom -0.007165 -0.002639 0.009804 4 Atom 0.003967 -0.006086 0.002119 5 Atom -0.254573 0.546704 -0.292130 6 Atom -0.003646 0.101178 -0.097532 7 Atom -0.008619 0.019228 -0.010609 8 Atom -0.001417 -0.000696 0.002113 9 Atom 0.009830 0.014615 -0.024445 10 Atom 0.001691 0.000658 -0.002349 11 Atom 0.002413 0.000310 -0.002723 12 Atom 0.001661 -0.000956 -0.000705 13 Atom 0.003534 -0.001167 -0.002367 14 Atom 0.001888 0.000160 -0.002048 15 Atom 0.034764 0.227656 -0.262421 16 Atom -0.020293 0.023727 -0.003434 17 Atom 0.003658 -0.000720 -0.002938 18 Atom -0.001580 0.005024 -0.003444 19 Atom 0.186215 -0.073091 -0.113124 20 Atom 0.318055 0.303701 -0.621756 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.013712 -0.018504 -0.025624 2 Atom 0.005076 -0.002784 -0.003401 3 Atom 0.001519 0.001104 -0.006556 4 Atom 0.001503 -0.010418 -0.000065 5 Atom 0.191095 0.021779 0.112209 6 Atom 0.139070 0.033702 0.056066 7 Atom 0.000815 -0.000085 0.015801 8 Atom -0.002747 -0.005393 0.006149 9 Atom 0.019888 0.005707 0.009496 10 Atom -0.004501 0.005023 -0.004095 11 Atom -0.003178 -0.001668 0.001304 12 Atom -0.001611 -0.002713 0.001545 13 Atom -0.001934 -0.000614 0.000231 14 Atom -0.002177 -0.000556 0.000493 15 Atom 0.364172 0.016490 0.038990 16 Atom -0.013665 0.003111 0.004484 17 Atom -0.005376 0.004393 -0.001565 18 Atom -0.005652 -0.000578 -0.000367 19 Atom 0.232599 0.257571 0.109871 20 Atom 1.279244 0.645012 0.648432 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0215 -2.884 -1.029 -0.962 0.5725 0.4629 0.6767 1 C(13) Bbb -0.0203 -2.730 -0.974 -0.911 0.7149 -0.6859 -0.1357 Bcc 0.0418 5.614 2.003 1.873 -0.4014 -0.5615 0.7236 Baa -0.0064 -3.413 -1.218 -1.138 0.9009 -0.3930 0.1841 2 H(1) Bbb -0.0021 -1.095 -0.391 -0.365 0.0352 0.4890 0.8716 Bcc 0.0084 4.508 1.609 1.504 0.4326 0.7788 -0.4543 Baa -0.0083 -4.448 -1.587 -1.484 0.8439 -0.4861 -0.2270 3 H(1) Bbb -0.0043 -2.290 -0.817 -0.764 0.5361 0.7807 0.3211 Bcc 0.0126 6.739 2.405 2.248 0.0211 -0.3927 0.9194 Baa -0.0079 -4.235 -1.511 -1.413 0.6127 -0.4749 0.6317 4 H(1) Bbb -0.0056 -3.005 -1.072 -1.002 0.2821 0.8781 0.3866 Bcc 0.0136 7.240 2.584 2.415 0.7382 0.0587 -0.6720 Baa -0.3079 -41.317 -14.743 -13.782 0.2930 -0.1886 0.9373 5 C(13) Bbb -0.2966 -39.801 -14.202 -13.276 0.9308 -0.1677 -0.3247 Bcc 0.6045 81.118 28.945 27.058 0.2184 0.9676 0.1264 Baa -0.1126 -60.102 -21.446 -20.048 0.1388 -0.3347 0.9320 6 H(1) Bbb -0.0985 -52.580 -18.762 -17.539 0.8206 -0.4879 -0.2974 Bcc 0.2112 112.682 40.208 37.587 0.5543 0.8062 0.2069 Baa -0.0174 -2.340 -0.835 -0.781 0.0454 -0.3962 0.9170 7 C(13) Bbb -0.0086 -1.156 -0.413 -0.386 0.9988 -0.0009 -0.0499 Bcc 0.0261 3.496 1.248 1.166 0.0206 0.9182 0.3957 Baa -0.0063 -3.344 -1.193 -1.115 0.4716 -0.5383 0.6984 8 H(1) Bbb -0.0038 -2.042 -0.729 -0.681 0.7520 0.6592 0.0003 Bcc 0.0101 5.386 1.922 1.797 -0.4606 0.5251 0.7157 Baa -0.0267 -3.580 -1.277 -1.194 -0.0412 -0.2051 0.9779 9 C(13) Bbb -0.0076 -1.020 -0.364 -0.340 0.7624 -0.6390 -0.1019 Bcc 0.0343 4.600 1.641 1.534 0.6458 0.7414 0.1826 Baa -0.0060 -3.186 -1.137 -1.063 -0.4238 0.2500 0.8706 10 H(1) Bbb -0.0033 -1.779 -0.635 -0.593 0.6207 0.7801 0.0782 Bcc 0.0093 4.964 1.771 1.656 0.6596 -0.5735 0.4858 Baa -0.0033 -0.441 -0.157 -0.147 0.1721 -0.1978 0.9650 11 C(13) Bbb -0.0020 -0.266 -0.095 -0.089 0.5991 0.7987 0.0568 Bcc 0.0053 0.707 0.252 0.236 0.7820 -0.5684 -0.2560 Baa -0.0027 -1.422 -0.507 -0.474 0.3738 -0.4031 0.8353 12 H(1) Bbb -0.0017 -0.899 -0.321 -0.300 0.5321 0.8309 0.1629 Bcc 0.0043 2.321 0.828 0.774 0.7597 -0.3836 -0.5251 Baa -0.0024 -1.298 -0.463 -0.433 0.0864 -0.0495 0.9950 13 H(1) Bbb -0.0019 -0.992 -0.354 -0.331 0.3392 0.9406 0.0174 Bcc 0.0043 2.290 0.817 0.764 0.9367 -0.3360 -0.0981 Baa -0.0022 -1.151 -0.411 -0.384 0.0460 -0.1662 0.9850 14 H(1) Bbb -0.0013 -0.698 -0.249 -0.233 0.5727 0.8123 0.1103 Bcc 0.0035 1.849 0.660 0.617 0.8185 -0.5590 -0.1326 Baa -0.2694 19.493 6.955 6.502 0.2948 -0.2875 0.9113 15 O(17) Bbb -0.2407 17.419 6.215 5.810 0.7368 -0.5389 -0.4084 Bcc 0.5101 -36.911 -13.171 -12.312 0.6085 0.7918 0.0530 Baa -0.0250 1.811 0.646 0.604 0.9398 0.2813 -0.1938 16 O(17) Bbb -0.0030 0.216 0.077 0.072 0.2168 -0.0527 0.9748 Bcc 0.0280 -2.027 -0.723 -0.676 -0.2640 0.9582 0.1105 Baa -0.0056 -2.981 -1.064 -0.994 -0.5736 -0.4044 0.7123 17 H(1) Bbb -0.0034 -1.820 -0.649 -0.607 0.2088 0.7687 0.6046 Bcc 0.0090 4.801 1.713 1.601 0.7921 -0.4956 0.3565 Baa -0.0051 -2.724 -0.972 -0.909 0.8015 0.4610 0.3809 18 H(1) Bbb -0.0032 -1.687 -0.602 -0.563 -0.3316 -0.1874 0.9246 Bcc 0.0083 4.412 1.574 1.472 -0.4977 0.8674 -0.0026 Baa -0.2665 19.284 6.881 6.432 -0.5700 0.2390 0.7861 19 O(17) Bbb -0.1918 13.879 4.952 4.629 -0.2372 0.8682 -0.4359 Bcc 0.4583 -33.162 -11.833 -11.062 0.7866 0.4349 0.4382 Baa -0.9696 70.157 25.034 23.402 -0.6255 0.7456 -0.2299 20 O(17) Bbb -0.9498 68.724 24.522 22.924 -0.4051 -0.0585 0.9124 Bcc 1.9193 -138.881 -49.556 -46.326 0.6668 0.6639 0.3387 --------------------------------------------------------------------------------- 1\1\GINC-NODE225\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,-1.4716738057,-0.8657515866,1.3870821757\H,-1.7940270267 ,-1.9016214498,1.2531010628\H,-0.7277206489,-0.8316288448,2.1819494782 \H,-2.3291373488,-0.2699800914,1.6871358591\C,-0.8592696347,-0.3495402 534,0.112174479\H,-0.4312964882,0.861457166,0.3970731345\C,0.445042617 9,-0.9673168565,-0.3333169388\H,0.4882200894,-0.9609817132,-1.42289681 17\C,1.6567184528,-0.1849116675,0.2037199957\H,1.6993244849,-0.2673834 71,1.2938744772\C,2.9597974699,-0.6310657167,-0.4203487732\H,2.9360301 125,-0.4832291294,-1.5000353753\H,3.7938897391,-0.0661449796,-0.008708 5119\H,3.1241313783,-1.6894603147,-0.2210185119\O,-1.69887186,-0.29165 26363,-0.9932907347\O,-2.8926577702,0.4049150358,-0.6607309532\H,-2.70 80327656,1.2764792628,-1.0291092776\H,0.5127823307,-2.0040664252,0.006 1799929\O,1.4779142702,1.183058497,-0.1265884962\O,0.4421934029,1.6809 041749,0.6515457293\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.828683 5\S2=0.757973\S2-1=0.\S2A=0.750035\RMSD=9.705e-09\RMSF=1.184e-05\Dipol e=0.2044363,-0.8543526,0.1411536\Quadrupole=0.4702953,-0.8599508,0.389 6556,-5.483903,-0.7100419,-2.5765882\PG=C01 [X(C5H11O4)]\\@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 3 days 22 hours 17 minutes 11.4 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:16:02 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-rs-15-ts02.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.4716738057,-0.8657515866,1.3870821757 H,0,-1.7940270267,-1.9016214498,1.2531010628 H,0,-0.7277206489,-0.8316288448,2.1819494782 H,0,-2.3291373488,-0.2699800914,1.6871358591 C,0,-0.8592696347,-0.3495402534,0.112174479 H,0,-0.4312964882,0.861457166,0.3970731345 C,0,0.4450426179,-0.9673168565,-0.3333169388 H,0,0.4882200894,-0.9609817132,-1.4228968117 C,0,1.6567184528,-0.1849116675,0.2037199957 H,0,1.6993244849,-0.267383471,1.2938744772 C,0,2.9597974699,-0.6310657167,-0.4203487732 H,0,2.9360301125,-0.4832291294,-1.5000353753 H,0,3.7938897391,-0.0661449796,-0.0087085119 H,0,3.1241313783,-1.6894603147,-0.2210185119 O,0,-1.69887186,-0.2916526363,-0.9932907347 O,0,-2.8926577702,0.4049150358,-0.6607309532 H,0,-2.7080327656,1.2764792628,-1.0291092776 H,0,0.5127823307,-2.0040664252,0.0061799929 O,0,1.4779142702,1.183058497,-0.1265884962 O,0,0.4421934029,1.6809041749,0.6515457293 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5056 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.5104 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.3894 calculate D2E/DX2 analytically ! ! R7 R(6,20) 1.2244 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5391 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.093 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5121 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.4186 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.09 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4216 calculate D2E/DX2 analytically ! ! R18 R(16,17) 0.9641 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3878 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6959 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7101 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9416 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6842 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.2308 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.5238 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 117.4363 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 116.2459 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 107.7107 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.0582 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 111.6545 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 110.4788 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 108.3325 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 108.265 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 108.9667 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 109.8779 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 112.6088 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 108.0437 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 110.8193 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 108.0351 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 107.2801 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.4867 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.5618 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 109.9446 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.7221 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.4378 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.6318 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.9835 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.1145 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 108.0252 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 100.1246 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -66.9815 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.6714 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 52.2085 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) -178.1387 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 172.3604 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -57.9867 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 148.3008 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -92.0164 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) 29.4209 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) 14.7618 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) 134.4446 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -104.1181 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) 51.6677 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -174.1663 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) 66.044 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) -169.9022 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) -51.6031 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) -173.846 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -49.7923 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 68.5068 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) -56.2652 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 67.7886 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -173.9123 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 60.3045 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) -179.2901 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -59.3487 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -176.1635 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) -55.7581 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 64.1834 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) -58.4421 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) 61.9633 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) -178.0952 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) 70.2601 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) -48.5658 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) -168.0869 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) 99.9973 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) -53.1468 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 -1.471674 -0.865752 1.387082 2 1 0 -1.794027 -1.901621 1.253101 3 1 0 -0.727721 -0.831629 2.181949 4 1 0 -2.329137 -0.269980 1.687136 5 6 0 -0.859270 -0.349540 0.112174 6 1 0 -0.431296 0.861457 0.397073 7 6 0 0.445043 -0.967317 -0.333317 8 1 0 0.488220 -0.960982 -1.422897 9 6 0 1.656718 -0.184912 0.203720 10 1 0 1.699324 -0.267383 1.293874 11 6 0 2.959797 -0.631066 -0.420349 12 1 0 2.936030 -0.483229 -1.500035 13 1 0 3.793890 -0.066145 -0.008709 14 1 0 3.124131 -1.689460 -0.221019 15 8 0 -1.698872 -0.291653 -0.993291 16 8 0 -2.892658 0.404915 -0.660731 17 1 0 -2.708033 1.276479 -1.029109 18 1 0 0.512782 -2.004066 0.006180 19 8 0 1.477914 1.183058 -0.126588 20 8 0 0.442193 1.680904 0.651546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093110 0.000000 3 H 1.089240 1.773317 0.000000 4 H 1.086379 1.771153 1.767718 0.000000 5 C 1.505624 2.141131 2.129245 2.155770 0.000000 6 H 2.246275 3.197565 2.477941 2.558557 1.315615 7 C 2.577575 2.898807 2.778552 3.502083 1.510411 8 H 3.427278 3.640662 3.806594 4.252915 2.132143 9 C 3.413316 3.994488 3.164994 4.253799 2.523030 10 H 3.228306 3.856929 2.645297 4.047612 2.819498 11 C 4.791641 5.197460 4.517740 5.704797 3.866279 12 H 5.282956 5.653763 5.205907 6.158370 4.125699 13 H 5.505793 6.015476 5.082313 6.356799 4.663348 14 H 4.938209 5.138708 4.620270 5.949296 4.215909 15 O 2.459143 2.765381 3.364054 2.753614 1.389365 16 O 2.797736 3.192155 3.781114 2.507093 2.302445 17 H 3.457704 4.017986 4.321649 3.148505 2.713742 18 H 2.672212 2.624248 2.765399 3.729501 2.152027 19 O 3.897293 4.703657 3.775333 4.460332 2.805048 20 O 3.269458 4.265799 3.166016 3.543821 2.471322 6 7 8 9 10 6 H 0.000000 7 C 2.155424 0.000000 8 H 2.734792 1.090453 0.000000 9 C 2.343519 1.539066 2.147919 0.000000 10 H 2.572563 2.170457 3.054292 1.094099 0.000000 11 C 3.794117 2.538628 2.687497 1.512128 2.158615 12 H 4.092199 2.792954 2.495190 2.151375 3.062999 13 H 4.344802 3.483139 3.705147 2.150984 2.474757 14 H 4.419308 2.776980 2.987176 2.144148 2.519380 15 O 2.206699 2.342746 2.327216 3.564297 4.096273 16 O 2.717661 3.623598 3.725172 4.668190 5.035749 17 H 2.718413 3.932001 3.921394 4.765143 5.215799 18 H 3.042254 1.093022 1.769432 2.157993 2.466193 19 O 2.005676 2.394509 2.693848 1.418597 2.042185 20 O 1.224432 2.825427 3.359314 2.270878 2.405990 11 12 13 14 15 11 C 0.000000 12 H 1.090020 0.000000 13 H 1.088252 1.770293 0.000000 14 H 1.089467 1.768123 1.768843 0.000000 15 O 4.706024 4.666456 5.584862 5.080515 0.000000 16 O 5.948300 5.955404 6.734757 6.386040 1.421593 17 H 6.011124 5.930750 6.717057 6.592719 1.865134 18 H 2.838123 3.233228 3.810699 2.640027 2.970306 19 O 2.360788 2.605566 2.634036 3.312146 3.608035 20 O 3.582247 3.941065 3.836924 4.394715 3.343745 16 17 18 19 20 16 O 0.000000 17 H 0.964061 0.000000 18 H 4.224332 4.712479 0.000000 19 O 4.471321 4.283156 3.332697 0.000000 20 O 3.804136 3.593339 3.741723 1.387826 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 -1.455658 -0.851082 1.411959 2 1 0 -1.780556 -1.887009 1.284738 3 1 0 -0.705206 -0.814875 2.200601 4 1 0 -2.309806 -0.252883 1.716606 5 6 0 -0.852931 -0.340829 0.130060 6 1 0 -0.420940 0.870671 0.406634 7 6 0 0.446834 -0.962257 -0.323568 8 1 0 0.481143 -0.960316 -1.413480 9 6 0 1.663949 -0.179476 0.200463 10 1 0 1.715318 -0.257674 1.290555 11 6 0 2.961269 -0.629991 -0.432409 12 1 0 2.928916 -0.486414 -1.512448 13 1 0 3.799485 -0.064645 -0.029829 14 1 0 3.125725 -1.687821 -0.230205 15 8 0 -1.701429 -0.286123 -0.968755 16 8 0 -2.891480 0.413487 -0.629268 17 1 0 -2.708630 1.283312 -1.002610 18 1 0 0.515872 -1.997746 0.019497 19 8 0 1.484394 1.187427 -0.133831 20 8 0 0.455751 1.689860 0.650718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7171216 0.9723726 0.9019730 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 507.6056422442 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 = 507.5939094845 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts02.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 = 0.7580 S= 0.5040 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) = -497.828683451 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0057 = 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 0.87987083D+02 **** Warning!!: The largest beta MO coefficient is 0.79713692D+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= 8.71D+01 3.55D+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= 1.12D+01 3.13D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.37D-01 1.22D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-02 1.52D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.36D-04 1.36D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.87D-06 1.39D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.57D-08 1.23D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.11D-10 1.70D-06. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.89D-12 1.36D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.26D-14 1.27D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.05D-15 4.09D-09. 1 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 483 with 63 vectors. Isotropic polarizability for W= 0.000000 92.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34341 -19.32612 -19.31909 -19.30394 -10.36681 Alpha occ. eigenvalues -- -10.35525 -10.30600 -10.29167 -10.28959 -1.26396 Alpha occ. eigenvalues -- -1.24490 -1.04779 -0.99446 -0.90564 -0.85016 Alpha occ. eigenvalues -- -0.81045 -0.71779 -0.70449 -0.64101 -0.62628 Alpha occ. eigenvalues -- -0.60140 -0.58531 -0.56026 -0.53602 -0.52436 Alpha occ. eigenvalues -- -0.51571 -0.50259 -0.49259 -0.48467 -0.47477 Alpha occ. eigenvalues -- -0.46232 -0.43688 -0.42190 -0.40519 -0.39929 Alpha occ. eigenvalues -- -0.34866 -0.29526 Alpha virt. eigenvalues -- 0.02791 0.03410 0.03814 0.04033 0.05086 Alpha virt. eigenvalues -- 0.05520 0.05693 0.06663 0.06885 0.07987 Alpha virt. eigenvalues -- 0.08012 0.09398 0.09713 0.10295 0.11079 Alpha virt. eigenvalues -- 0.11474 0.11717 0.12246 0.12456 0.13303 Alpha virt. eigenvalues -- 0.13941 0.14385 0.14458 0.14729 0.15320 Alpha virt. eigenvalues -- 0.15573 0.15710 0.16100 0.16725 0.18183 Alpha virt. eigenvalues -- 0.18496 0.18613 0.19403 0.20360 0.20636 Alpha virt. eigenvalues -- 0.21190 0.21378 0.22214 0.22716 0.23320 Alpha virt. eigenvalues -- 0.23566 0.23688 0.24229 0.24979 0.25486 Alpha virt. eigenvalues -- 0.25797 0.26252 0.26814 0.27628 0.28154 Alpha virt. eigenvalues -- 0.28769 0.28810 0.29689 0.29942 0.30474 Alpha virt. eigenvalues -- 0.31554 0.31591 0.32227 0.32959 0.33613 Alpha virt. eigenvalues -- 0.33741 0.34177 0.34892 0.35381 0.35959 Alpha virt. eigenvalues -- 0.36109 0.36531 0.37331 0.37536 0.38003 Alpha virt. eigenvalues -- 0.38941 0.39317 0.39413 0.39894 0.40356 Alpha virt. eigenvalues -- 0.40701 0.41527 0.41847 0.42127 0.42528 Alpha virt. eigenvalues -- 0.42788 0.42997 0.43535 0.44205 0.44398 Alpha virt. eigenvalues -- 0.44633 0.45541 0.45918 0.46504 0.47569 Alpha virt. eigenvalues -- 0.47773 0.48313 0.49008 0.49290 0.50034 Alpha virt. eigenvalues -- 0.50670 0.50910 0.51997 0.52289 0.52440 Alpha virt. eigenvalues -- 0.53306 0.53657 0.54478 0.54935 0.55681 Alpha virt. eigenvalues -- 0.56494 0.56614 0.57179 0.57896 0.58257 Alpha virt. eigenvalues -- 0.59636 0.60328 0.60934 0.61360 0.61681 Alpha virt. eigenvalues -- 0.62370 0.63688 0.64341 0.64650 0.65051 Alpha virt. eigenvalues -- 0.65875 0.67002 0.67253 0.67777 0.68502 Alpha virt. eigenvalues -- 0.69874 0.71248 0.72303 0.72520 0.73806 Alpha virt. eigenvalues -- 0.74546 0.74747 0.75149 0.76007 0.77000 Alpha virt. eigenvalues -- 0.77337 0.77785 0.78421 0.79536 0.80961 Alpha virt. eigenvalues -- 0.81304 0.81597 0.82127 0.82366 0.82484 Alpha virt. eigenvalues -- 0.82963 0.83639 0.85347 0.85624 0.86394 Alpha virt. eigenvalues -- 0.86856 0.87473 0.88026 0.88982 0.89916 Alpha virt. eigenvalues -- 0.90485 0.90861 0.91282 0.91794 0.93075 Alpha virt. eigenvalues -- 0.93386 0.93616 0.94747 0.94895 0.95626 Alpha virt. eigenvalues -- 0.96082 0.96348 0.96982 0.97275 0.98270 Alpha virt. eigenvalues -- 0.99162 1.00038 1.00716 1.01236 1.02086 Alpha virt. eigenvalues -- 1.02264 1.02378 1.03322 1.05051 1.05574 Alpha virt. eigenvalues -- 1.06264 1.06666 1.06829 1.07747 1.08620 Alpha virt. eigenvalues -- 1.08832 1.09462 1.10351 1.10624 1.11956 Alpha virt. eigenvalues -- 1.12327 1.12740 1.13852 1.14285 1.15015 Alpha virt. eigenvalues -- 1.15930 1.16665 1.17709 1.18197 1.18757 Alpha virt. eigenvalues -- 1.19939 1.20616 1.20926 1.21955 1.22824 Alpha virt. eigenvalues -- 1.23428 1.24662 1.25522 1.25697 1.26247 Alpha virt. eigenvalues -- 1.27817 1.28425 1.28625 1.30499 1.30916 Alpha virt. eigenvalues -- 1.31564 1.32566 1.33376 1.34201 1.34599 Alpha virt. eigenvalues -- 1.35267 1.36733 1.37068 1.37959 1.38746 Alpha virt. eigenvalues -- 1.39548 1.39852 1.41430 1.41680 1.42801 Alpha virt. eigenvalues -- 1.43691 1.44033 1.45229 1.46487 1.46953 Alpha virt. eigenvalues -- 1.47696 1.48090 1.50229 1.50980 1.51813 Alpha virt. eigenvalues -- 1.52189 1.52598 1.52948 1.53716 1.54471 Alpha virt. eigenvalues -- 1.55013 1.55967 1.57354 1.57680 1.57763 Alpha virt. eigenvalues -- 1.58440 1.59314 1.59815 1.60441 1.61014 Alpha virt. eigenvalues -- 1.61260 1.61681 1.63195 1.63773 1.64316 Alpha virt. eigenvalues -- 1.65009 1.66037 1.66839 1.68490 1.69186 Alpha virt. eigenvalues -- 1.69690 1.70618 1.70846 1.71776 1.72187 Alpha virt. eigenvalues -- 1.73304 1.73846 1.74668 1.75373 1.76172 Alpha virt. eigenvalues -- 1.77490 1.77939 1.78703 1.78776 1.80293 Alpha virt. eigenvalues -- 1.81028 1.82411 1.82787 1.83573 1.84620 Alpha virt. eigenvalues -- 1.85003 1.86294 1.87521 1.88795 1.89321 Alpha virt. eigenvalues -- 1.90870 1.91383 1.92682 1.93157 1.93628 Alpha virt. eigenvalues -- 1.94296 1.97333 1.97597 1.98541 2.01481 Alpha virt. eigenvalues -- 2.01993 2.04101 2.05050 2.06037 2.06830 Alpha virt. eigenvalues -- 2.07887 2.08310 2.09863 2.11083 2.11383 Alpha virt. eigenvalues -- 2.11678 2.12644 2.14278 2.14532 2.15568 Alpha virt. eigenvalues -- 2.15689 2.17672 2.18189 2.20284 2.21870 Alpha virt. eigenvalues -- 2.22281 2.24387 2.25576 2.25832 2.28568 Alpha virt. eigenvalues -- 2.29585 2.31324 2.31836 2.33302 2.34638 Alpha virt. eigenvalues -- 2.35568 2.35836 2.37687 2.39009 2.39563 Alpha virt. eigenvalues -- 2.40207 2.43349 2.44383 2.45535 2.46390 Alpha virt. eigenvalues -- 2.48098 2.49850 2.50292 2.51549 2.54574 Alpha virt. eigenvalues -- 2.56179 2.56773 2.58214 2.59479 2.60894 Alpha virt. eigenvalues -- 2.63639 2.64828 2.66229 2.68142 2.68324 Alpha virt. eigenvalues -- 2.69674 2.71428 2.73049 2.74613 2.75824 Alpha virt. eigenvalues -- 2.76687 2.80685 2.81568 2.83815 2.84859 Alpha virt. eigenvalues -- 2.86277 2.88727 2.91083 2.92838 2.93450 Alpha virt. eigenvalues -- 2.95408 2.98526 2.98940 3.02156 3.03834 Alpha virt. eigenvalues -- 3.04574 3.06908 3.08988 3.12152 3.13588 Alpha virt. eigenvalues -- 3.14770 3.17716 3.18147 3.20301 3.22113 Alpha virt. eigenvalues -- 3.22811 3.24421 3.25985 3.27614 3.29420 Alpha virt. eigenvalues -- 3.29717 3.30972 3.32451 3.33861 3.36735 Alpha virt. eigenvalues -- 3.37281 3.38469 3.40244 3.40678 3.43774 Alpha virt. eigenvalues -- 3.45178 3.46135 3.46701 3.47743 3.50099 Alpha virt. eigenvalues -- 3.50833 3.52278 3.52803 3.54657 3.55221 Alpha virt. eigenvalues -- 3.56677 3.58244 3.59141 3.60432 3.60676 Alpha virt. eigenvalues -- 3.62924 3.63281 3.65685 3.65961 3.66955 Alpha virt. eigenvalues -- 3.67723 3.69452 3.71260 3.72733 3.73611 Alpha virt. eigenvalues -- 3.75064 3.75464 3.77116 3.78204 3.80643 Alpha virt. eigenvalues -- 3.81781 3.83414 3.83816 3.84871 3.88166 Alpha virt. eigenvalues -- 3.89020 3.89516 3.90642 3.94465 3.95203 Alpha virt. eigenvalues -- 3.96037 3.97948 3.98978 3.99641 4.01943 Alpha virt. eigenvalues -- 4.02320 4.03793 4.04303 4.04525 4.05508 Alpha virt. eigenvalues -- 4.07631 4.09300 4.09972 4.12198 4.13918 Alpha virt. eigenvalues -- 4.15644 4.16159 4.17039 4.18324 4.19250 Alpha virt. eigenvalues -- 4.21010 4.23234 4.23920 4.26711 4.27335 Alpha virt. eigenvalues -- 4.29849 4.31244 4.32107 4.33675 4.35659 Alpha virt. eigenvalues -- 4.36979 4.38427 4.39548 4.41169 4.42119 Alpha virt. eigenvalues -- 4.42971 4.45228 4.46397 4.48244 4.49757 Alpha virt. eigenvalues -- 4.50498 4.53556 4.54756 4.57182 4.57758 Alpha virt. eigenvalues -- 4.58893 4.60263 4.60933 4.62367 4.63626 Alpha virt. eigenvalues -- 4.65282 4.66491 4.68192 4.69938 4.70597 Alpha virt. eigenvalues -- 4.72639 4.73361 4.74569 4.76264 4.78267 Alpha virt. eigenvalues -- 4.79858 4.81364 4.83742 4.85567 4.88885 Alpha virt. eigenvalues -- 4.90374 4.93363 4.95064 4.96860 4.97991 Alpha virt. eigenvalues -- 4.98236 5.00545 5.01855 5.03698 5.05101 Alpha virt. eigenvalues -- 5.06663 5.07627 5.09105 5.10115 5.11299 Alpha virt. eigenvalues -- 5.13287 5.14142 5.15281 5.16693 5.19061 Alpha virt. eigenvalues -- 5.20471 5.21073 5.23320 5.23957 5.27234 Alpha virt. eigenvalues -- 5.28119 5.28842 5.29793 5.34691 5.37618 Alpha virt. eigenvalues -- 5.39558 5.41895 5.43501 5.44637 5.46387 Alpha virt. eigenvalues -- 5.47770 5.51939 5.54693 5.56418 5.57232 Alpha virt. eigenvalues -- 5.60207 5.63963 5.64317 5.69592 5.71944 Alpha virt. eigenvalues -- 5.75338 5.77731 5.83304 5.86201 5.88179 Alpha virt. eigenvalues -- 5.91093 5.92178 5.94034 5.96377 5.98029 Alpha virt. eigenvalues -- 5.99394 6.04474 6.06117 6.10915 6.16033 Alpha virt. eigenvalues -- 6.20252 6.26176 6.29735 6.31650 6.33429 Alpha virt. eigenvalues -- 6.35227 6.40498 6.43657 6.46227 6.47721 Alpha virt. eigenvalues -- 6.51526 6.55018 6.56795 6.58650 6.59760 Alpha virt. eigenvalues -- 6.63593 6.64195 6.66223 6.69044 6.70250 Alpha virt. eigenvalues -- 6.73348 6.77089 6.78364 6.81268 6.86257 Alpha virt. eigenvalues -- 6.90577 6.90939 6.93980 6.97109 6.99203 Alpha virt. eigenvalues -- 7.01805 7.03933 7.04223 7.06567 7.11503 Alpha virt. eigenvalues -- 7.12039 7.14789 7.17259 7.19323 7.22281 Alpha virt. eigenvalues -- 7.29622 7.33610 7.37863 7.42121 7.44545 Alpha virt. eigenvalues -- 7.53848 7.58181 7.65756 7.71670 7.79510 Alpha virt. eigenvalues -- 7.82079 7.99116 8.04961 8.25723 8.38119 Alpha virt. eigenvalues -- 8.46179 14.39739 15.00406 15.26470 15.56160 Alpha virt. eigenvalues -- 17.39044 17.66522 18.23419 18.89088 19.16041 Beta occ. eigenvalues -- -19.34085 -19.32606 -19.31705 -19.29271 -10.36017 Beta occ. eigenvalues -- -10.35498 -10.30604 -10.29147 -10.28961 -1.25975 Beta occ. eigenvalues -- -1.23170 -1.04295 -0.97695 -0.89761 -0.84429 Beta occ. eigenvalues -- -0.80879 -0.71239 -0.69109 -0.62924 -0.62060 Beta occ. eigenvalues -- -0.59633 -0.57642 -0.55371 -0.53109 -0.51913 Beta occ. eigenvalues -- -0.50043 -0.49410 -0.48964 -0.48184 -0.46606 Beta occ. eigenvalues -- -0.44772 -0.43294 -0.41041 -0.40284 -0.37740 Beta occ. eigenvalues -- -0.32956 Beta virt. eigenvalues -- -0.04001 0.03046 0.03532 0.03919 0.04315 Beta virt. eigenvalues -- 0.05218 0.05596 0.05901 0.06894 0.07076 Beta virt. eigenvalues -- 0.08112 0.08248 0.09623 0.09944 0.10455 Beta virt. eigenvalues -- 0.11194 0.11642 0.11870 0.12472 0.12687 Beta virt. eigenvalues -- 0.13418 0.14062 0.14591 0.14638 0.14896 Beta virt. eigenvalues -- 0.15448 0.15757 0.16004 0.16361 0.16852 Beta virt. eigenvalues -- 0.18293 0.18674 0.18862 0.19563 0.20611 Beta virt. eigenvalues -- 0.20812 0.21311 0.21585 0.22457 0.22995 Beta virt. eigenvalues -- 0.23521 0.23724 0.23912 0.24402 0.25161 Beta virt. eigenvalues -- 0.25682 0.26093 0.26453 0.26979 0.27789 Beta virt. eigenvalues -- 0.28291 0.28889 0.28945 0.29822 0.30160 Beta virt. eigenvalues -- 0.30746 0.31737 0.31782 0.32465 0.33064 Beta virt. eigenvalues -- 0.33767 0.34015 0.34522 0.35052 0.35554 Beta virt. eigenvalues -- 0.36093 0.36304 0.36707 0.37413 0.37635 Beta virt. eigenvalues -- 0.38157 0.39093 0.39396 0.39667 0.40065 Beta virt. eigenvalues -- 0.40575 0.41046 0.41633 0.41982 0.42281 Beta virt. eigenvalues -- 0.42752 0.42946 0.43560 0.43643 0.44417 Beta virt. eigenvalues -- 0.44586 0.44885 0.45643 0.46067 0.46681 Beta virt. eigenvalues -- 0.47648 0.47936 0.48411 0.49247 0.49432 Beta virt. eigenvalues -- 0.50128 0.50872 0.51173 0.52166 0.52375 Beta virt. eigenvalues -- 0.52573 0.53497 0.53823 0.54678 0.55035 Beta virt. eigenvalues -- 0.55814 0.56703 0.56859 0.57305 0.58021 Beta virt. eigenvalues -- 0.58527 0.59775 0.60450 0.61038 0.61488 Beta virt. eigenvalues -- 0.61719 0.62586 0.63800 0.64476 0.64820 Beta virt. eigenvalues -- 0.65271 0.66035 0.67160 0.67402 0.67946 Beta virt. eigenvalues -- 0.68662 0.69947 0.71358 0.72433 0.72597 Beta virt. eigenvalues -- 0.73876 0.74652 0.74890 0.75233 0.76166 Beta virt. eigenvalues -- 0.77101 0.77398 0.77847 0.78501 0.79646 Beta virt. eigenvalues -- 0.81066 0.81411 0.81681 0.82198 0.82496 Beta virt. eigenvalues -- 0.82646 0.83077 0.83756 0.85429 0.85701 Beta virt. eigenvalues -- 0.86487 0.86957 0.87550 0.88125 0.89080 Beta virt. eigenvalues -- 0.89980 0.90625 0.90964 0.91377 0.91869 Beta virt. eigenvalues -- 0.93131 0.93478 0.93685 0.94873 0.95039 Beta virt. eigenvalues -- 0.95763 0.96156 0.96449 0.97069 0.97350 Beta virt. eigenvalues -- 0.98513 0.99321 1.00131 1.00782 1.01342 Beta virt. eigenvalues -- 1.02297 1.02376 1.02439 1.03449 1.05151 Beta virt. eigenvalues -- 1.05623 1.06382 1.06797 1.06985 1.07826 Beta virt. eigenvalues -- 1.08728 1.08903 1.09615 1.10465 1.10718 Beta virt. eigenvalues -- 1.12039 1.12458 1.12827 1.13927 1.14367 Beta virt. eigenvalues -- 1.15068 1.16036 1.16727 1.17793 1.18264 Beta virt. eigenvalues -- 1.18826 1.20015 1.20769 1.20971 1.22013 Beta virt. eigenvalues -- 1.22874 1.23547 1.24710 1.25623 1.25745 Beta virt. eigenvalues -- 1.26310 1.27953 1.28549 1.28738 1.30607 Beta virt. eigenvalues -- 1.31081 1.31708 1.32730 1.33433 1.34273 Beta virt. eigenvalues -- 1.34785 1.35344 1.36828 1.37187 1.38133 Beta virt. eigenvalues -- 1.38864 1.39604 1.40020 1.41563 1.41730 Beta virt. eigenvalues -- 1.42899 1.43798 1.44139 1.45318 1.46629 Beta virt. eigenvalues -- 1.47077 1.47808 1.48171 1.50298 1.51038 Beta virt. eigenvalues -- 1.51933 1.52346 1.52680 1.53130 1.53890 Beta virt. eigenvalues -- 1.54540 1.55055 1.56126 1.57457 1.57745 Beta virt. eigenvalues -- 1.57860 1.58502 1.59415 1.59916 1.60509 Beta virt. eigenvalues -- 1.61111 1.61364 1.61818 1.63276 1.63849 Beta virt. eigenvalues -- 1.64393 1.65223 1.66181 1.66993 1.68672 Beta virt. eigenvalues -- 1.69371 1.69802 1.70830 1.71292 1.71899 Beta virt. eigenvalues -- 1.72322 1.73467 1.74097 1.74851 1.75526 Beta virt. eigenvalues -- 1.76268 1.77589 1.78059 1.78838 1.78892 Beta virt. eigenvalues -- 1.80499 1.81171 1.82493 1.83006 1.83687 Beta virt. eigenvalues -- 1.84721 1.85279 1.86417 1.87620 1.88931 Beta virt. eigenvalues -- 1.89410 1.90983 1.91656 1.92838 1.93313 Beta virt. eigenvalues -- 1.93742 1.94439 1.97491 1.97835 1.98688 Beta virt. eigenvalues -- 2.01677 2.02131 2.04203 2.05225 2.06176 Beta virt. eigenvalues -- 2.06966 2.08126 2.08435 2.09988 2.11138 Beta virt. eigenvalues -- 2.11492 2.11916 2.12785 2.14487 2.14674 Beta virt. eigenvalues -- 2.15709 2.15905 2.17882 2.18463 2.20427 Beta virt. eigenvalues -- 2.22017 2.22487 2.24478 2.25812 2.26143 Beta virt. eigenvalues -- 2.28715 2.29789 2.31538 2.32101 2.33462 Beta virt. eigenvalues -- 2.34891 2.35749 2.36095 2.37929 2.39296 Beta virt. eigenvalues -- 2.40066 2.40454 2.43707 2.44526 2.45901 Beta virt. eigenvalues -- 2.46508 2.48385 2.50057 2.50615 2.51835 Beta virt. eigenvalues -- 2.54858 2.56511 2.56973 2.58696 2.59761 Beta virt. eigenvalues -- 2.61286 2.63872 2.65060 2.66380 2.68343 Beta virt. eigenvalues -- 2.68528 2.69852 2.71690 2.73339 2.74872 Beta virt. eigenvalues -- 2.76058 2.76900 2.80961 2.81898 2.84086 Beta virt. eigenvalues -- 2.85039 2.86570 2.89144 2.91455 2.93101 Beta virt. eigenvalues -- 2.93673 2.95739 2.98808 2.99383 3.02446 Beta virt. eigenvalues -- 3.04424 3.05109 3.07088 3.09446 3.12439 Beta virt. eigenvalues -- 3.13782 3.15008 3.17851 3.18382 3.20576 Beta virt. eigenvalues -- 3.22350 3.23044 3.24728 3.26173 3.27951 Beta virt. eigenvalues -- 3.29670 3.30023 3.31209 3.32794 3.34176 Beta virt. eigenvalues -- 3.36903 3.37668 3.38791 3.40465 3.40961 Beta virt. eigenvalues -- 3.44003 3.45290 3.46429 3.47098 3.47863 Beta virt. eigenvalues -- 3.50387 3.51019 3.52472 3.53109 3.54898 Beta virt. eigenvalues -- 3.55371 3.56962 3.58630 3.59315 3.60703 Beta virt. eigenvalues -- 3.60985 3.63221 3.63466 3.65852 3.66498 Beta virt. eigenvalues -- 3.67149 3.68131 3.69801 3.71515 3.73051 Beta virt. eigenvalues -- 3.73725 3.75318 3.75832 3.77420 3.78327 Beta virt. eigenvalues -- 3.80913 3.81970 3.83568 3.84104 3.85101 Beta virt. eigenvalues -- 3.88354 3.89241 3.89982 3.90858 3.94739 Beta virt. eigenvalues -- 3.95618 3.96273 3.98315 3.99430 3.99967 Beta virt. eigenvalues -- 4.02127 4.02880 4.03968 4.04651 4.04811 Beta virt. eigenvalues -- 4.05862 4.07820 4.09500 4.10323 4.12488 Beta virt. eigenvalues -- 4.14216 4.15968 4.16318 4.17297 4.18536 Beta virt. eigenvalues -- 4.19537 4.21315 4.23536 4.24273 4.27134 Beta virt. eigenvalues -- 4.27538 4.30057 4.31472 4.32478 4.33908 Beta virt. eigenvalues -- 4.35915 4.37134 4.38816 4.39858 4.41395 Beta virt. eigenvalues -- 4.42338 4.43355 4.45382 4.46675 4.48380 Beta virt. eigenvalues -- 4.49957 4.50648 4.53769 4.54863 4.57423 Beta virt. eigenvalues -- 4.57941 4.59093 4.60526 4.61091 4.62548 Beta virt. eigenvalues -- 4.63854 4.65529 4.66760 4.68527 4.70365 Beta virt. eigenvalues -- 4.70743 4.72890 4.73636 4.74821 4.76550 Beta virt. eigenvalues -- 4.78508 4.80049 4.81806 4.84005 4.85631 Beta virt. eigenvalues -- 4.89156 4.90712 4.93573 4.95283 4.97015 Beta virt. eigenvalues -- 4.98469 4.98558 5.00725 5.02121 5.03850 Beta virt. eigenvalues -- 5.05266 5.06916 5.07760 5.09235 5.10309 Beta virt. eigenvalues -- 5.11520 5.13447 5.14290 5.15380 5.16856 Beta virt. eigenvalues -- 5.19215 5.20720 5.21293 5.23528 5.24143 Beta virt. eigenvalues -- 5.27437 5.28281 5.29024 5.30099 5.34920 Beta virt. eigenvalues -- 5.37802 5.39722 5.42053 5.43852 5.44797 Beta virt. eigenvalues -- 5.46639 5.47944 5.52307 5.54925 5.56659 Beta virt. eigenvalues -- 5.57321 5.60424 5.64312 5.64426 5.70025 Beta virt. eigenvalues -- 5.72298 5.75813 5.78519 5.83569 5.86440 Beta virt. eigenvalues -- 5.88466 5.91284 5.92356 5.94294 5.96433 Beta virt. eigenvalues -- 5.98310 5.99686 6.04730 6.06448 6.11145 Beta virt. eigenvalues -- 6.16270 6.20794 6.26468 6.30088 6.32116 Beta virt. eigenvalues -- 6.34088 6.36066 6.40713 6.43965 6.46912 Beta virt. eigenvalues -- 6.47789 6.51643 6.55272 6.57272 6.58924 Beta virt. eigenvalues -- 6.60670 6.64036 6.64772 6.66713 6.70377 Beta virt. eigenvalues -- 6.70915 6.73887 6.77730 6.78688 6.81734 Beta virt. eigenvalues -- 6.88140 6.90737 6.91320 6.94125 6.97693 Beta virt. eigenvalues -- 6.99575 7.02205 7.04830 7.04958 7.07571 Beta virt. eigenvalues -- 7.12758 7.13001 7.15820 7.18103 7.20382 Beta virt. eigenvalues -- 7.23674 7.30838 7.34538 7.38639 7.43552 Beta virt. eigenvalues -- 7.45113 7.55514 7.60135 7.66085 7.72123 Beta virt. eigenvalues -- 7.80103 7.83011 8.00998 8.06792 8.25855 Beta virt. eigenvalues -- 8.38347 8.46702 14.41148 15.00701 15.26793 Beta virt. eigenvalues -- 15.56255 17.39307 17.66610 18.23536 18.89565 Beta virt. eigenvalues -- 19.16225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.154003 0.397868 0.353595 0.445442 -0.298565 -0.146896 2 H 0.397868 0.390379 -0.030152 0.021648 0.005910 -0.002107 3 H 0.353595 -0.030152 0.405307 -0.021734 0.007962 -0.029839 4 H 0.445442 0.021648 -0.021734 0.366593 -0.045311 -0.017069 5 C -0.298565 0.005910 0.007962 -0.045311 6.838436 0.189348 6 H -0.146896 -0.002107 -0.029839 -0.017069 0.189348 0.626692 7 C 0.052096 0.001217 -0.033737 0.011832 -0.479899 -0.031640 8 H -0.007205 0.000224 -0.002667 0.000584 -0.120060 -0.019018 9 C -0.060954 -0.019512 0.010622 -0.005228 0.060518 0.002687 10 H 0.012305 -0.002675 0.004629 -0.003200 -0.028932 -0.009426 11 C 0.010189 0.000990 -0.000523 0.000734 -0.060473 -0.003549 12 H 0.001573 -0.000139 0.000307 -0.000061 0.003468 -0.001477 13 H 0.000375 -0.000051 0.000283 0.000099 0.001691 -0.000104 14 H -0.000524 0.000240 -0.000404 0.000073 0.001764 0.000121 15 O 0.091973 0.000322 0.007337 -0.003211 -0.512549 0.033467 16 O 0.045584 -0.010518 0.003384 0.003681 -0.164589 -0.016099 17 H -0.012694 0.000650 -0.001833 -0.001438 0.018223 0.025485 18 H -0.014166 -0.014539 0.005738 -0.004578 -0.019748 0.021596 19 O 0.003465 0.001533 -0.007230 0.002065 0.037673 0.014809 20 O 0.028709 -0.001532 0.026581 -0.006073 -0.275460 -0.004640 7 8 9 10 11 12 1 C 0.052096 -0.007205 -0.060954 0.012305 0.010189 0.001573 2 H 0.001217 0.000224 -0.019512 -0.002675 0.000990 -0.000139 3 H -0.033737 -0.002667 0.010622 0.004629 -0.000523 0.000307 4 H 0.011832 0.000584 -0.005228 -0.003200 0.000734 -0.000061 5 C -0.479899 -0.120060 0.060518 -0.028932 -0.060473 0.003468 6 H -0.031640 -0.019018 0.002687 -0.009426 -0.003549 -0.001477 7 C 6.301263 0.528692 -0.206512 -0.011624 0.101746 -0.020833 8 H 0.528692 0.515876 -0.039731 0.012711 -0.028470 -0.033017 9 C -0.206512 -0.039731 5.713769 0.380482 -0.380302 -0.042338 10 H -0.011624 0.012711 0.380482 0.487241 -0.104448 -0.005843 11 C 0.101746 -0.028470 -0.380302 -0.104448 6.272895 0.417727 12 H -0.020833 -0.033017 -0.042338 -0.005843 0.417727 0.419917 13 H -0.007593 -0.001483 -0.051176 -0.026868 0.448357 -0.008986 14 H 0.012296 0.003506 -0.000660 0.002308 0.386372 -0.005125 15 O -0.000982 0.042189 0.052035 0.004084 0.000828 0.001407 16 O 0.008853 -0.010179 -0.001957 -0.000508 0.001129 0.000212 17 H -0.007136 -0.001637 0.000567 0.000172 -0.000475 -0.000009 18 H 0.181994 -0.071564 0.085949 0.000088 0.003195 0.009862 19 O 0.092656 0.007491 -0.166438 -0.081408 0.076453 0.021184 20 O 0.078152 0.004775 -0.032154 -0.001014 -0.015965 -0.005325 13 14 15 16 17 18 1 C 0.000375 -0.000524 0.091973 0.045584 -0.012694 -0.014166 2 H -0.000051 0.000240 0.000322 -0.010518 0.000650 -0.014539 3 H 0.000283 -0.000404 0.007337 0.003384 -0.001833 0.005738 4 H 0.000099 0.000073 -0.003211 0.003681 -0.001438 -0.004578 5 C 0.001691 0.001764 -0.512549 -0.164589 0.018223 -0.019748 6 H -0.000104 0.000121 0.033467 -0.016099 0.025485 0.021596 7 C -0.007593 0.012296 -0.000982 0.008853 -0.007136 0.181994 8 H -0.001483 0.003506 0.042189 -0.010179 -0.001637 -0.071564 9 C -0.051176 -0.000660 0.052035 -0.001957 0.000567 0.085949 10 H -0.026868 0.002308 0.004084 -0.000508 0.000172 0.000088 11 C 0.448357 0.386372 0.000828 0.001129 -0.000475 0.003195 12 H -0.008986 -0.005125 0.001407 0.000212 -0.000009 0.009862 13 H 0.399334 -0.006963 0.000225 0.000028 -0.000027 0.001779 14 H -0.006963 0.356492 -0.000243 0.000054 0.000000 -0.012719 15 O 0.000225 -0.000243 8.959958 -0.173954 0.023517 -0.004437 16 O 0.000028 0.000054 -0.173954 8.427051 0.193161 0.001761 17 H -0.000027 0.000000 0.023517 0.193161 0.594561 0.000783 18 H 0.001779 -0.012719 -0.004437 0.001761 0.000783 0.485852 19 O 0.015543 -0.008116 -0.010563 0.003749 0.000504 -0.008831 20 O -0.000681 0.001523 0.010800 0.003299 -0.002027 -0.005997 19 20 1 C 0.003465 0.028709 2 H 0.001533 -0.001532 3 H -0.007230 0.026581 4 H 0.002065 -0.006073 5 C 0.037673 -0.275460 6 H 0.014809 -0.004640 7 C 0.092656 0.078152 8 H 0.007491 0.004775 9 C -0.166438 -0.032154 10 H -0.081408 -0.001014 11 C 0.076453 -0.015965 12 H 0.021184 -0.005325 13 H 0.015543 -0.000681 14 H -0.008116 0.001523 15 O -0.010563 0.010800 16 O 0.003749 0.003299 17 H 0.000504 -0.002027 18 H -0.008831 -0.005997 19 O 8.741553 -0.260733 20 O -0.260733 8.991241 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014869 0.000240 -0.002169 0.004127 -0.044409 0.001985 2 H 0.000240 0.010773 -0.001829 -0.000967 0.007171 -0.000854 3 H -0.002169 -0.001829 0.000340 0.001898 -0.008718 0.001468 4 H 0.004127 -0.000967 0.001898 0.001826 -0.006385 0.000874 5 C -0.044409 0.007171 -0.008718 -0.006385 0.865597 0.041282 6 H 0.001985 -0.000854 0.001468 0.000874 0.041282 -0.079672 7 C 0.016449 -0.001692 0.004230 -0.000334 -0.156815 -0.005311 8 H 0.000980 0.000213 0.000242 -0.000034 -0.004440 0.001138 9 C -0.001378 0.001567 -0.001977 0.000454 0.038461 -0.002381 10 H 0.001777 0.000081 0.000091 0.000163 -0.009764 -0.000700 11 C 0.000659 -0.000606 0.000574 -0.000010 -0.018279 -0.000334 12 H 0.000103 -0.000053 0.000033 -0.000001 -0.003576 0.000154 13 H -0.000065 -0.000041 0.000004 -0.000004 -0.001300 0.000229 14 H 0.000006 -0.000004 -0.000015 0.000008 0.001438 -0.000467 15 O 0.001078 -0.000330 0.000236 0.000155 -0.077743 -0.001178 16 O 0.004316 -0.001490 0.000768 0.000390 -0.017469 -0.000385 17 H -0.001310 0.000122 -0.000128 0.000047 0.006868 0.000621 18 H 0.000501 0.000512 -0.000345 -0.000145 0.004045 -0.001069 19 O -0.002617 0.000175 -0.000250 -0.000096 0.050137 0.002081 20 O 0.011989 -0.000632 0.002496 -0.000094 -0.169329 -0.044390 7 8 9 10 11 12 1 C 0.016449 0.000980 -0.001378 0.001777 0.000659 0.000103 2 H -0.001692 0.000213 0.001567 0.000081 -0.000606 -0.000053 3 H 0.004230 0.000242 -0.001977 0.000091 0.000574 0.000033 4 H -0.000334 -0.000034 0.000454 0.000163 -0.000010 -0.000001 5 C -0.156815 -0.004440 0.038461 -0.009764 -0.018279 -0.003576 6 H -0.005311 0.001138 -0.002381 -0.000700 -0.000334 0.000154 7 C 0.049425 0.002286 -0.022331 0.008382 0.011769 0.003059 8 H 0.002286 0.001475 -0.003575 0.000255 0.001202 0.000373 9 C -0.022331 -0.003575 0.103282 -0.001625 -0.036741 -0.008646 10 H 0.008382 0.000255 -0.001625 0.001346 -0.000778 0.000106 11 C 0.011769 0.001202 -0.036741 -0.000778 0.024205 0.004092 12 H 0.003059 0.000373 -0.008646 0.000106 0.004092 0.002059 13 H 0.002722 0.000334 -0.012337 -0.000305 0.006705 0.000987 14 H -0.003230 -0.000429 0.011813 0.000317 -0.008064 -0.001331 15 O 0.025015 0.000329 -0.003506 0.000389 0.002462 0.000477 16 O 0.001692 -0.000202 -0.000308 -0.000005 0.000218 0.000065 17 H -0.000844 0.000038 0.000246 0.000049 -0.000080 -0.000024 18 H 0.009406 0.000129 -0.000270 -0.001067 -0.002386 -0.000781 19 O -0.018926 -0.000159 -0.018769 -0.002651 0.003290 0.000209 20 O 0.045579 0.000762 -0.012883 0.003703 0.009530 0.001330 13 14 15 16 17 18 1 C -0.000065 0.000006 0.001078 0.004316 -0.001310 0.000501 2 H -0.000041 -0.000004 -0.000330 -0.001490 0.000122 0.000512 3 H 0.000004 -0.000015 0.000236 0.000768 -0.000128 -0.000345 4 H -0.000004 0.000008 0.000155 0.000390 0.000047 -0.000145 5 C -0.001300 0.001438 -0.077743 -0.017469 0.006868 0.004045 6 H 0.000229 -0.000467 -0.001178 -0.000385 0.000621 -0.001069 7 C 0.002722 -0.003230 0.025015 0.001692 -0.000844 0.009406 8 H 0.000334 -0.000429 0.000329 -0.000202 0.000038 0.000129 9 C -0.012337 0.011813 -0.003506 -0.000308 0.000246 -0.000270 10 H -0.000305 0.000317 0.000389 -0.000005 0.000049 -0.001067 11 C 0.006705 -0.008064 0.002462 0.000218 -0.000080 -0.002386 12 H 0.000987 -0.001331 0.000477 0.000065 -0.000024 -0.000781 13 H 0.001510 -0.001831 0.000133 0.000019 -0.000008 -0.000053 14 H -0.001831 0.002404 -0.000141 -0.000028 0.000007 0.000957 15 O 0.000133 -0.000141 0.129102 -0.006058 -0.000583 -0.000688 16 O 0.000019 -0.000028 -0.006058 0.011969 -0.002094 0.000238 17 H -0.000008 0.000007 -0.000583 -0.002094 0.002824 -0.000057 18 H -0.000053 0.000957 -0.000688 0.000238 -0.000057 0.004690 19 O 0.002797 -0.000869 -0.006123 -0.001076 0.000585 0.000249 20 O 0.000362 -0.000444 0.015776 0.002623 -0.001985 0.000846 19 20 1 C -0.002617 0.011989 2 H 0.000175 -0.000632 3 H -0.000250 0.002496 4 H -0.000096 -0.000094 5 C 0.050137 -0.169329 6 H 0.002081 -0.044390 7 C -0.018926 0.045579 8 H -0.000159 0.000762 9 C -0.018769 -0.012883 10 H -0.002651 0.003703 11 C 0.003290 0.009530 12 H 0.000209 0.001330 13 H 0.002797 0.000362 14 H -0.000869 -0.000444 15 O -0.006123 0.015776 16 O -0.001076 0.002623 17 H 0.000585 -0.001985 18 H 0.000249 0.000846 19 O 0.107051 -0.046004 20 O -0.046004 0.596246 Mulliken charges and spin densities: 1 2 1 C -1.056172 0.007132 2 H 0.260244 0.012357 3 H 0.302373 -0.003051 4 H 0.255152 0.001872 5 C 0.840591 0.496771 6 H 0.367659 -0.086909 7 C -0.570842 -0.029467 8 H 0.218982 0.000917 9 C 0.700333 0.029095 10 H 0.371924 -0.000234 11 C -1.126410 -0.002574 12 H 0.247494 -0.001366 13 H 0.236219 -0.000141 14 H 0.270005 0.000097 15 O -0.522203 0.078801 16 O -0.314142 -0.006818 17 H 0.169653 0.004292 18 H 0.357982 0.014712 19 O -0.475362 0.069034 20 O -0.533479 0.415480 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.238404 0.018309 5 C 0.840591 0.496771 7 C 0.006123 -0.013837 9 C 1.072257 0.028861 11 C -0.372692 -0.003983 15 O -0.522203 0.078801 16 O -0.144489 -0.002526 19 O -0.475362 0.069034 20 O -0.165821 0.328571 APT charges: 1 1 C -0.061755 2 H -0.019935 3 H 0.022387 4 H 0.030258 5 C 0.758559 6 H -0.244883 7 C -0.125131 8 H 0.011367 9 C 0.443939 10 H -0.049865 11 C 0.038662 12 H 0.003953 13 H 0.000622 14 H 0.001755 15 O -0.446350 16 O -0.260206 17 H 0.246126 18 H 0.013173 19 O -0.462055 20 O 0.099378 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029044 5 C 0.758559 7 C -0.100591 9 C 0.394075 11 C 0.044992 15 O -0.446350 16 O -0.014081 19 O -0.462055 20 O -0.145504 Electronic spatial extent (au): = 1402.8825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5195 Y= -2.1709 Z= 0.3632 Tot= 2.2615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3341 YY= -56.0931 ZZ= -54.3634 XY= -7.4103 XZ= -0.9311 YZ= -3.3973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5961 YY= -1.1628 ZZ= 0.5668 XY= -7.4103 XZ= -0.9311 YZ= -3.3973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5272 YYY= 2.4830 ZZZ= -4.8021 XYY= -15.2989 XXY= 10.8073 XXZ= 0.8485 XZZ= -3.8161 YZZ= 4.1672 YYZ= -5.6290 XYZ= 6.3476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1176.7055 YYYY= -335.6063 ZZZZ= -252.5213 XXXY= -30.9768 XXXZ= 13.1686 YYYX= -15.4301 YYYZ= -8.5613 ZZZX= 11.8209 ZZZY= -1.5656 XXYY= -229.8443 XXZZ= -231.8018 YYZZ= -99.4344 XXYZ= -13.7134 YYXZ= 12.7187 ZZXY= -7.4347 N-N= 5.075939094845D+02 E-N=-2.182139595757D+03 KE= 4.949957859332D+02 Exact polarizability: 115.928 4.430 86.035 -0.533 1.021 74.840 Approx polarizability: 105.878 3.223 97.484 -0.575 3.317 84.359 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01211 13.61474 4.85808 4.54139 2 H(1) 0.01090 48.72906 17.38774 16.25426 3 H(1) 0.00014 0.62952 0.22463 0.20999 4 H(1) 0.00211 9.43231 3.36568 3.14628 5 C(13) 0.09136 102.70231 36.64674 34.25780 6 H(1) -0.01636 -73.13888 -26.09777 -24.39651 7 C(13) 0.00626 7.03719 2.51104 2.34735 8 H(1) -0.00004 -0.18160 -0.06480 -0.06058 9 C(13) -0.00141 -1.58862 -0.56686 -0.52991 10 H(1) 0.00051 2.26287 0.80745 0.75481 11 C(13) -0.00146 -1.63890 -0.58480 -0.54668 12 H(1) 0.00000 -0.00984 -0.00351 -0.00328 13 H(1) 0.00001 0.04671 0.01667 0.01558 14 H(1) -0.00018 -0.78277 -0.27931 -0.26111 15 O(17) 0.01387 -8.40655 -2.99966 -2.80412 16 O(17) 0.02179 -13.20626 -4.71232 -4.40513 17 H(1) 0.00110 4.92881 1.75872 1.64407 18 H(1) 0.01205 53.84586 19.21354 17.96105 19 O(17) 0.01970 -11.93991 -4.26046 -3.98272 20 O(17) 0.04599 -27.87650 -9.94703 -9.29860 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010704 -0.000988 0.011692 2 Atom -0.003613 0.003645 -0.000032 3 Atom -0.007165 -0.002639 0.009804 4 Atom 0.003967 -0.006086 0.002119 5 Atom -0.254573 0.546703 -0.292130 6 Atom -0.003646 0.101178 -0.097532 7 Atom -0.008619 0.019228 -0.010610 8 Atom -0.001417 -0.000696 0.002113 9 Atom 0.009831 0.014614 -0.024445 10 Atom 0.001691 0.000658 -0.002349 11 Atom 0.002413 0.000310 -0.002723 12 Atom 0.001661 -0.000956 -0.000705 13 Atom 0.003534 -0.001167 -0.002367 14 Atom 0.001888 0.000160 -0.002048 15 Atom 0.034765 0.227657 -0.262421 16 Atom -0.020292 0.023727 -0.003434 17 Atom 0.003658 -0.000720 -0.002938 18 Atom -0.001580 0.005024 -0.003444 19 Atom 0.186215 -0.073092 -0.113124 20 Atom 0.318057 0.303697 -0.621754 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.013712 -0.018504 -0.025624 2 Atom 0.005076 -0.002784 -0.003401 3 Atom 0.001519 0.001104 -0.006556 4 Atom 0.001503 -0.010418 -0.000065 5 Atom 0.191095 0.021779 0.112209 6 Atom 0.139070 0.033702 0.056066 7 Atom 0.000815 -0.000085 0.015801 8 Atom -0.002747 -0.005393 0.006149 9 Atom 0.019888 0.005707 0.009496 10 Atom -0.004501 0.005023 -0.004095 11 Atom -0.003178 -0.001668 0.001304 12 Atom -0.001611 -0.002713 0.001545 13 Atom -0.001934 -0.000614 0.000231 14 Atom -0.002177 -0.000556 0.000493 15 Atom 0.364171 0.016490 0.038990 16 Atom -0.013664 0.003111 0.004484 17 Atom -0.005376 0.004393 -0.001565 18 Atom -0.005652 -0.000578 -0.000367 19 Atom 0.232599 0.257571 0.109871 20 Atom 1.279242 0.645015 0.648433 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0215 -2.884 -1.029 -0.962 0.5725 0.4629 0.6767 1 C(13) Bbb -0.0203 -2.730 -0.974 -0.911 0.7149 -0.6859 -0.1357 Bcc 0.0418 5.614 2.003 1.873 -0.4014 -0.5615 0.7236 Baa -0.0064 -3.413 -1.218 -1.138 0.9009 -0.3930 0.1841 2 H(1) Bbb -0.0021 -1.095 -0.391 -0.365 0.0351 0.4890 0.8716 Bcc 0.0084 4.508 1.609 1.504 0.4326 0.7788 -0.4543 Baa -0.0083 -4.448 -1.587 -1.484 0.8439 -0.4861 -0.2270 3 H(1) Bbb -0.0043 -2.290 -0.817 -0.764 0.5361 0.7807 0.3211 Bcc 0.0126 6.739 2.405 2.248 0.0211 -0.3927 0.9194 Baa -0.0079 -4.235 -1.511 -1.413 0.6127 -0.4749 0.6317 4 H(1) Bbb -0.0056 -3.005 -1.072 -1.002 0.2821 0.8781 0.3866 Bcc 0.0136 7.240 2.584 2.415 0.7382 0.0587 -0.6720 Baa -0.3079 -41.317 -14.743 -13.782 0.2930 -0.1886 0.9373 5 C(13) Bbb -0.2966 -39.801 -14.202 -13.276 0.9308 -0.1677 -0.3247 Bcc 0.6045 81.118 28.945 27.058 0.2184 0.9676 0.1264 Baa -0.1126 -60.102 -21.446 -20.048 0.1388 -0.3347 0.9320 6 H(1) Bbb -0.0985 -52.580 -18.762 -17.539 0.8206 -0.4879 -0.2974 Bcc 0.2112 112.682 40.208 37.587 0.5543 0.8062 0.2069 Baa -0.0174 -2.340 -0.835 -0.781 0.0454 -0.3962 0.9170 7 C(13) Bbb -0.0086 -1.156 -0.413 -0.386 0.9988 -0.0009 -0.0499 Bcc 0.0261 3.496 1.248 1.166 0.0206 0.9182 0.3957 Baa -0.0063 -3.344 -1.193 -1.115 0.4716 -0.5383 0.6984 8 H(1) Bbb -0.0038 -2.042 -0.729 -0.681 0.7520 0.6592 0.0003 Bcc 0.0101 5.386 1.922 1.797 -0.4606 0.5251 0.7157 Baa -0.0267 -3.580 -1.277 -1.194 -0.0412 -0.2051 0.9779 9 C(13) Bbb -0.0076 -1.020 -0.364 -0.340 0.7624 -0.6390 -0.1019 Bcc 0.0343 4.600 1.641 1.534 0.6458 0.7414 0.1826 Baa -0.0060 -3.186 -1.137 -1.063 -0.4238 0.2500 0.8706 10 H(1) Bbb -0.0033 -1.779 -0.635 -0.593 0.6207 0.7801 0.0782 Bcc 0.0093 4.964 1.771 1.656 0.6596 -0.5735 0.4858 Baa -0.0033 -0.441 -0.157 -0.147 0.1721 -0.1978 0.9650 11 C(13) Bbb -0.0020 -0.266 -0.095 -0.089 0.5991 0.7987 0.0568 Bcc 0.0053 0.707 0.252 0.236 0.7820 -0.5684 -0.2560 Baa -0.0027 -1.422 -0.507 -0.474 0.3738 -0.4031 0.8353 12 H(1) Bbb -0.0017 -0.899 -0.321 -0.300 0.5321 0.8309 0.1629 Bcc 0.0043 2.321 0.828 0.774 0.7597 -0.3836 -0.5251 Baa -0.0024 -1.298 -0.463 -0.433 0.0864 -0.0495 0.9950 13 H(1) Bbb -0.0019 -0.992 -0.354 -0.331 0.3392 0.9406 0.0174 Bcc 0.0043 2.290 0.817 0.764 0.9367 -0.3360 -0.0981 Baa -0.0022 -1.151 -0.411 -0.384 0.0460 -0.1662 0.9850 14 H(1) Bbb -0.0013 -0.698 -0.249 -0.233 0.5727 0.8123 0.1103 Bcc 0.0035 1.849 0.660 0.617 0.8185 -0.5590 -0.1326 Baa -0.2694 19.493 6.955 6.502 0.2948 -0.2875 0.9113 15 O(17) Bbb -0.2407 17.418 6.215 5.810 0.7368 -0.5389 -0.4083 Bcc 0.5101 -36.911 -13.171 -12.312 0.6085 0.7918 0.0530 Baa -0.0250 1.811 0.646 0.604 0.9398 0.2813 -0.1939 16 O(17) Bbb -0.0030 0.216 0.077 0.072 0.2168 -0.0527 0.9748 Bcc 0.0280 -2.027 -0.723 -0.676 -0.2639 0.9582 0.1105 Baa -0.0056 -2.981 -1.064 -0.994 -0.5736 -0.4044 0.7123 17 H(1) Bbb -0.0034 -1.820 -0.649 -0.607 0.2088 0.7687 0.6046 Bcc 0.0090 4.801 1.713 1.601 0.7921 -0.4956 0.3565 Baa -0.0051 -2.724 -0.972 -0.909 0.8015 0.4610 0.3809 18 H(1) Bbb -0.0032 -1.687 -0.602 -0.563 -0.3316 -0.1874 0.9246 Bcc 0.0083 4.412 1.574 1.472 -0.4977 0.8674 -0.0026 Baa -0.2665 19.284 6.881 6.432 -0.5700 0.2390 0.7861 19 O(17) Bbb -0.1918 13.879 4.952 4.629 -0.2372 0.8682 -0.4359 Bcc 0.4583 -33.162 -11.833 -11.062 0.7866 0.4349 0.4382 Baa -0.9696 70.157 25.034 23.402 -0.6255 0.7456 -0.2299 20 O(17) Bbb -0.9498 68.724 24.522 22.924 -0.4051 -0.0585 0.9124 Bcc 1.9193 -138.881 -49.556 -46.326 0.6668 0.6639 0.3387 --------------------------------------------------------------------------------- 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 ----1805.6112 -6.6563 -2.4411 -0.0015 -0.0013 0.0006 Low frequencies --- 6.1271 57.5453 95.4297 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.7055434 8.5055700 60.5232496 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 -- -1805.6112 57.5384 95.4285 Red. masses -- 1.1220 3.9483 3.9876 Frc consts -- 2.1551 0.0077 0.0214 IR Inten -- 1300.5292 4.7384 4.6036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.13 -0.12 0.03 -0.11 0.16 0.03 2 1 0.00 0.01 -0.01 -0.11 -0.12 -0.03 -0.17 0.17 0.06 3 1 0.00 0.00 0.00 -0.21 -0.14 0.11 -0.14 0.15 0.07 4 1 -0.01 0.00 0.01 -0.16 -0.13 -0.05 -0.09 0.23 -0.04 5 6 -0.02 -0.06 -0.02 0.00 -0.10 0.10 -0.01 0.07 0.05 6 1 0.62 0.75 0.21 -0.02 -0.10 0.14 0.03 0.06 0.06 7 6 0.00 0.00 0.00 0.02 -0.11 0.17 -0.01 0.00 0.12 8 1 0.00 0.00 0.00 -0.02 -0.29 0.16 -0.04 -0.13 0.12 9 6 0.00 0.01 0.00 0.01 0.03 -0.02 0.05 -0.01 -0.01 10 1 0.01 -0.01 0.00 0.13 0.12 -0.02 0.21 -0.06 -0.02 11 6 0.00 0.00 0.00 -0.02 0.09 -0.12 -0.05 0.01 -0.24 12 1 0.00 0.00 0.00 -0.14 0.02 -0.12 -0.21 0.11 -0.22 13 1 -0.01 0.00 0.00 -0.02 0.17 -0.24 0.03 -0.04 -0.32 14 1 0.00 0.00 0.00 0.08 0.11 -0.07 -0.04 -0.01 -0.36 15 8 0.01 0.01 0.01 0.09 0.00 0.03 0.08 0.01 -0.03 16 8 0.00 0.00 0.00 0.18 0.19 -0.06 -0.05 -0.18 -0.14 17 1 0.00 0.00 0.00 0.39 0.19 0.03 -0.19 -0.17 -0.20 18 1 -0.02 0.00 0.01 0.09 -0.05 0.34 -0.04 0.03 0.23 19 8 0.02 -0.01 -0.01 -0.13 0.00 -0.10 0.02 0.01 0.07 20 8 -0.05 -0.02 0.01 -0.06 -0.02 -0.01 0.09 -0.04 0.18 4 5 6 A A A Frequencies -- 134.5919 199.2051 207.5588 Red. masses -- 3.3437 1.1426 1.0905 Frc consts -- 0.0357 0.0267 0.0277 IR Inten -- 9.2306 0.4759 0.5960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.13 -0.08 0.00 -0.06 0.00 -0.01 -0.03 0.00 2 1 -0.35 -0.03 -0.35 0.52 -0.23 0.12 0.09 -0.06 0.00 3 1 -0.12 -0.50 -0.07 -0.16 0.43 0.13 -0.05 0.05 0.04 4 1 0.00 -0.03 0.07 -0.34 -0.40 -0.26 -0.08 -0.10 -0.05 5 6 0.01 0.04 0.05 -0.01 0.02 0.02 0.00 0.00 0.02 6 1 0.06 0.01 0.13 0.01 0.03 0.04 0.01 0.00 0.01 7 6 0.00 0.00 0.07 -0.01 0.03 0.01 0.00 0.00 0.02 8 1 0.00 -0.06 0.07 -0.02 0.05 0.01 0.00 -0.02 0.02 9 6 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.02 10 1 0.02 0.13 0.01 0.01 0.02 0.00 0.00 0.01 0.02 11 6 0.01 -0.05 0.06 -0.02 -0.04 -0.01 -0.01 0.00 0.00 12 1 0.01 -0.21 0.04 -0.06 -0.18 -0.02 0.14 0.53 0.06 13 1 0.01 0.02 -0.03 -0.01 0.02 -0.11 0.08 -0.40 0.36 14 1 0.02 -0.02 0.22 0.01 -0.01 0.13 -0.29 -0.14 -0.50 15 8 0.10 0.21 -0.01 0.01 0.03 0.01 0.01 0.01 0.01 16 8 -0.08 -0.15 0.08 -0.02 -0.01 -0.02 0.00 -0.01 0.00 17 1 -0.27 -0.03 0.27 -0.02 0.01 0.03 0.01 0.01 0.05 18 1 -0.01 0.02 0.13 -0.01 0.02 -0.01 0.00 0.01 0.04 19 8 0.00 0.00 -0.11 0.02 0.01 -0.01 0.01 0.00 -0.01 20 8 0.07 0.07 -0.06 0.03 0.02 0.00 0.00 0.03 -0.05 7 8 9 A A A Frequencies -- 250.9994 255.2774 282.3829 Red. masses -- 1.6742 1.5641 4.0573 Frc consts -- 0.0621 0.0601 0.1906 IR Inten -- 44.4236 69.2836 0.6880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 0.02 -0.03 0.02 -0.19 0.05 -0.11 2 1 -0.09 -0.06 -0.17 -0.08 0.01 -0.05 -0.13 0.02 -0.09 3 1 0.03 -0.30 -0.02 0.08 -0.17 -0.03 -0.36 0.14 0.05 4 1 0.06 -0.09 0.12 0.09 0.01 0.13 -0.28 0.03 -0.34 5 6 -0.01 0.01 0.04 -0.01 0.00 0.01 -0.02 -0.04 -0.06 6 1 0.01 0.05 0.01 0.00 0.01 -0.02 0.01 -0.05 -0.17 7 6 0.00 0.07 0.02 0.00 0.05 0.01 0.04 -0.04 0.04 8 1 0.00 0.13 0.02 0.00 0.11 0.01 0.09 -0.06 0.04 9 6 0.01 0.03 0.03 0.00 0.02 0.04 0.07 -0.06 0.08 10 1 0.03 0.01 0.03 0.02 -0.02 0.03 0.13 -0.17 0.08 11 6 -0.06 -0.07 -0.04 -0.07 -0.06 -0.05 0.06 0.11 -0.09 12 1 -0.14 -0.12 -0.05 -0.17 -0.13 -0.05 -0.13 0.11 -0.08 13 1 0.02 -0.11 -0.14 0.00 -0.08 -0.17 0.01 0.28 -0.22 14 1 -0.12 -0.07 0.00 -0.10 -0.05 0.01 0.30 0.14 -0.10 15 8 -0.01 -0.06 0.04 0.00 -0.05 0.00 -0.08 -0.04 -0.02 16 8 0.02 0.04 -0.02 0.00 -0.03 -0.08 0.00 0.01 0.18 17 1 -0.21 -0.23 -0.76 0.40 0.25 0.75 -0.06 -0.02 0.08 18 1 0.02 0.05 -0.05 0.02 0.04 -0.05 0.03 -0.03 0.06 19 8 0.06 0.05 0.05 0.06 0.04 0.07 0.17 -0.03 0.16 20 8 0.00 0.06 -0.04 -0.02 0.05 -0.05 -0.04 0.02 -0.18 10 11 12 A A A Frequencies -- 304.7847 332.2986 372.3797 Red. masses -- 4.3917 3.5338 2.3739 Frc consts -- 0.2404 0.2299 0.1940 IR Inten -- 8.0562 1.6474 3.3226 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.06 -0.03 -0.10 0.07 -0.12 -0.12 0.05 0.08 2 1 0.27 0.01 0.14 -0.12 0.08 -0.11 -0.19 0.06 0.15 3 1 0.28 0.21 -0.13 -0.22 0.11 -0.01 -0.24 0.10 0.19 4 1 0.18 0.03 0.02 -0.13 0.11 -0.29 -0.12 0.15 -0.13 5 6 0.08 0.00 -0.09 0.03 -0.03 -0.09 0.04 -0.05 0.10 6 1 -0.09 -0.07 -0.09 -0.01 0.00 -0.05 -0.01 -0.09 0.09 7 6 0.03 -0.08 0.04 0.07 0.05 0.00 -0.01 0.06 -0.16 8 1 0.14 -0.18 0.05 0.10 -0.06 0.00 -0.13 0.49 -0.16 9 6 -0.07 -0.03 0.10 0.03 0.14 -0.05 -0.04 -0.04 -0.04 10 1 -0.03 -0.07 0.10 0.03 0.21 -0.05 -0.10 -0.11 -0.04 11 6 -0.17 -0.07 -0.06 -0.04 -0.16 0.02 -0.02 -0.01 0.00 12 1 -0.37 -0.13 -0.06 0.05 -0.26 0.00 0.02 -0.02 0.00 13 1 -0.06 -0.10 -0.25 0.13 -0.41 0.01 -0.05 0.02 0.03 14 1 -0.19 -0.07 -0.04 -0.38 -0.20 0.11 0.00 0.00 0.01 15 8 0.15 0.16 -0.11 -0.02 -0.13 -0.04 0.13 0.02 0.05 16 8 0.10 -0.04 0.11 0.10 -0.02 0.16 0.10 -0.06 0.01 17 1 -0.23 -0.09 -0.16 0.11 -0.03 0.14 0.04 -0.07 -0.05 18 1 -0.02 -0.05 0.15 0.16 0.09 0.11 0.04 -0.07 -0.57 19 8 -0.08 -0.03 0.10 -0.04 0.14 -0.06 -0.03 -0.01 0.01 20 8 -0.19 0.04 -0.07 -0.01 -0.03 0.12 -0.05 0.02 -0.03 13 14 15 A A A Frequencies -- 430.2497 486.7020 540.0069 Red. masses -- 4.5486 3.0186 3.7701 Frc consts -- 0.4961 0.4213 0.6477 IR Inten -- 2.2679 14.4516 3.8686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.13 0.02 0.03 -0.06 0.03 0.03 -0.10 2 1 -0.11 0.01 0.32 0.03 0.03 -0.15 0.11 0.05 -0.44 3 1 0.05 0.07 0.06 0.00 -0.04 -0.04 -0.11 -0.13 0.03 4 1 0.05 0.12 0.11 0.00 -0.02 -0.03 -0.08 -0.11 -0.11 5 6 -0.04 -0.10 0.05 0.01 0.09 -0.01 0.08 0.20 0.04 6 1 -0.12 -0.28 -0.06 -0.06 0.09 -0.02 -0.08 0.22 0.01 7 6 0.09 0.04 0.02 0.08 0.17 0.07 -0.02 -0.02 -0.01 8 1 0.04 0.05 0.02 0.25 0.59 0.07 -0.11 -0.17 -0.01 9 6 0.17 0.08 -0.06 0.10 -0.02 0.20 0.05 -0.12 -0.10 10 1 0.23 0.05 -0.06 0.19 0.14 0.21 0.13 -0.25 -0.10 11 6 0.18 -0.12 -0.04 0.01 0.00 -0.02 0.19 -0.10 -0.06 12 1 0.29 -0.21 -0.05 -0.26 0.09 0.00 0.37 -0.17 -0.07 13 1 0.28 -0.29 -0.01 0.11 -0.03 -0.19 0.14 -0.10 0.06 14 1 -0.06 -0.14 0.06 0.05 -0.02 -0.16 0.16 -0.09 0.04 15 8 -0.02 0.15 0.00 -0.03 -0.02 0.01 0.00 -0.05 0.12 16 8 -0.13 0.04 -0.07 -0.02 0.02 0.01 0.00 -0.01 -0.02 17 1 -0.20 0.05 -0.09 0.03 0.02 0.04 0.10 0.00 0.05 18 1 0.21 0.04 -0.01 -0.08 0.02 -0.35 -0.23 0.01 0.13 19 8 0.03 0.10 0.05 -0.12 -0.14 -0.10 -0.13 -0.04 0.07 20 8 -0.21 -0.18 -0.07 -0.01 -0.10 -0.01 -0.15 0.14 0.02 16 17 18 A A A Frequencies -- 571.3958 632.0527 852.9388 Red. masses -- 4.1933 4.3105 2.6796 Frc consts -- 0.8066 1.0146 1.1486 IR Inten -- 4.8250 2.8718 3.0333 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.07 0.06 -0.13 -0.05 -0.05 0.14 2 1 -0.18 0.05 0.13 0.03 0.11 -0.47 -0.09 -0.02 0.09 3 1 -0.16 0.07 0.12 -0.22 -0.13 0.15 -0.15 -0.09 0.24 4 1 0.05 0.23 -0.34 -0.04 0.04 -0.37 -0.07 -0.04 0.07 5 6 0.14 -0.18 -0.02 0.18 0.10 0.06 0.04 0.06 -0.02 6 1 0.14 -0.11 0.17 0.04 -0.08 -0.13 -0.03 0.14 0.02 7 6 0.19 -0.18 -0.09 0.06 -0.03 -0.05 0.18 0.16 -0.08 8 1 0.31 -0.01 -0.09 0.01 -0.24 -0.05 0.23 -0.37 -0.08 9 6 0.04 0.00 0.10 -0.08 0.04 -0.04 -0.02 0.01 -0.07 10 1 0.00 0.03 0.10 -0.20 0.05 -0.03 -0.03 -0.24 -0.08 11 6 -0.02 -0.02 -0.01 -0.17 0.06 0.06 -0.07 0.03 0.00 12 1 -0.22 -0.04 0.00 -0.19 0.06 0.06 0.09 -0.07 -0.02 13 1 0.11 -0.11 -0.18 -0.17 0.07 0.04 -0.09 -0.01 0.10 14 1 -0.10 -0.05 -0.05 -0.17 0.06 0.05 -0.19 0.04 0.15 15 8 -0.07 0.03 0.08 0.03 0.02 0.23 -0.01 -0.02 -0.08 16 8 -0.17 0.06 -0.07 -0.07 0.01 -0.06 -0.02 0.02 0.01 17 1 -0.08 0.05 -0.04 0.04 0.02 0.01 -0.02 0.02 0.01 18 1 0.29 -0.21 -0.22 0.09 0.05 0.18 0.26 0.33 0.44 19 8 -0.08 -0.01 0.00 0.09 0.03 0.00 -0.05 -0.14 0.05 20 8 0.05 0.21 0.06 -0.05 -0.23 -0.06 0.02 0.01 -0.03 19 20 21 A A A Frequencies -- 870.6868 908.9521 919.9019 Red. masses -- 2.1828 1.6708 2.1693 Frc consts -- 0.9750 0.8133 1.0816 IR Inten -- 1.1418 2.9713 7.7934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.15 0.00 -0.04 -0.06 -0.02 0.01 -0.02 2 1 0.08 0.00 -0.19 -0.14 -0.04 0.29 0.05 -0.02 0.01 3 1 -0.12 -0.20 0.22 0.05 0.17 -0.11 0.09 0.04 -0.13 4 1 -0.18 -0.23 0.26 0.13 0.18 -0.14 -0.01 -0.04 0.11 5 6 0.01 0.13 -0.02 -0.05 -0.04 -0.03 -0.05 0.01 -0.02 6 1 0.00 0.13 -0.15 -0.03 -0.08 0.12 0.03 0.01 0.04 7 6 0.03 -0.12 -0.13 -0.04 0.12 -0.08 -0.08 -0.07 -0.08 8 1 0.10 -0.22 -0.13 0.01 -0.35 -0.07 -0.10 -0.11 -0.08 9 6 0.03 -0.02 0.08 -0.01 -0.01 0.05 0.06 0.15 0.03 10 1 -0.25 0.13 0.09 -0.27 0.01 0.07 0.05 0.01 0.03 11 6 0.04 -0.02 0.05 0.07 -0.05 0.02 0.04 0.12 0.00 12 1 -0.40 0.10 0.07 -0.26 0.12 0.05 -0.03 -0.24 -0.04 13 1 0.21 -0.03 -0.29 0.11 0.05 -0.20 0.44 -0.33 -0.19 14 1 0.11 -0.06 -0.23 0.27 -0.07 -0.24 -0.59 0.06 0.23 15 8 -0.01 -0.01 -0.05 0.00 0.03 0.09 -0.02 0.02 0.06 16 8 0.02 0.00 0.01 0.04 -0.03 -0.02 0.05 -0.03 -0.02 17 1 -0.01 0.01 0.02 0.04 -0.03 -0.02 0.02 -0.02 -0.01 18 1 -0.14 -0.09 -0.02 -0.07 0.27 0.38 -0.13 -0.04 -0.01 19 8 0.02 0.08 -0.05 -0.01 0.00 -0.01 -0.04 -0.10 0.06 20 8 -0.03 -0.02 0.02 0.00 0.00 0.00 0.05 -0.02 -0.04 22 23 24 A A A Frequencies -- 973.5187 1010.6345 1040.7449 Red. masses -- 2.0072 4.3019 1.6254 Frc consts -- 1.1208 2.5888 1.0373 IR Inten -- 13.7897 6.0159 2.3571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 -0.05 -0.08 0.03 -0.08 0.02 0.09 -0.01 2 1 0.21 -0.08 0.07 0.17 -0.07 0.11 0.21 0.07 -0.37 3 1 0.33 0.12 -0.46 0.31 0.16 -0.45 0.02 -0.16 -0.01 4 1 -0.07 -0.18 0.51 0.01 -0.07 0.34 -0.12 -0.17 0.11 5 6 -0.11 0.04 -0.03 -0.03 0.01 0.05 0.00 -0.07 0.06 6 1 -0.05 -0.02 -0.02 0.00 -0.02 0.10 0.03 -0.02 -0.03 7 6 0.15 -0.04 -0.02 0.01 0.00 -0.03 0.02 0.02 0.04 8 1 0.28 0.01 -0.02 -0.20 -0.04 -0.03 -0.26 0.09 0.03 9 6 0.00 -0.04 -0.03 -0.02 0.01 -0.03 -0.09 0.07 -0.04 10 1 0.09 -0.04 -0.03 -0.26 -0.02 -0.01 -0.37 0.03 -0.02 11 6 -0.05 -0.02 0.00 0.04 0.01 0.03 0.07 -0.04 0.01 12 1 0.06 0.03 0.00 -0.21 0.00 0.03 -0.12 0.05 0.02 13 1 -0.18 0.08 0.12 0.20 -0.07 -0.19 0.12 0.00 -0.17 14 1 0.06 0.01 0.02 -0.05 -0.03 -0.09 0.17 -0.06 -0.18 15 8 -0.03 0.04 0.12 0.30 -0.16 -0.04 -0.05 0.03 -0.03 16 8 0.06 -0.04 -0.02 -0.25 0.14 0.08 0.03 -0.01 -0.01 17 1 0.04 -0.03 -0.01 0.12 0.03 0.00 -0.05 0.01 0.00 18 1 0.25 -0.05 -0.07 0.06 0.02 0.00 0.58 0.04 -0.01 19 8 0.02 0.01 -0.02 -0.01 -0.01 0.02 -0.03 -0.04 0.05 20 8 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.03 0.00 -0.02 25 26 27 A A A Frequencies -- 1078.2330 1104.3461 1131.7074 Red. masses -- 6.5409 2.3489 2.0793 Frc consts -- 4.4804 1.6878 1.5691 IR Inten -- 15.6882 18.0663 17.7750 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.01 0.05 0.06 0.02 0.11 0.01 2 1 0.04 0.02 -0.08 0.07 0.06 -0.27 0.22 0.09 -0.43 3 1 0.04 0.01 -0.05 -0.08 -0.16 0.14 0.02 -0.20 0.01 4 1 0.01 0.02 -0.03 -0.13 -0.14 0.02 -0.16 -0.20 0.09 5 6 0.01 -0.02 0.05 -0.05 -0.06 -0.10 -0.04 -0.14 0.02 6 1 -0.30 -0.30 -0.02 -0.07 -0.13 -0.15 0.07 -0.23 0.16 7 6 0.01 0.05 0.02 -0.07 0.00 -0.06 -0.05 0.06 -0.08 8 1 -0.32 0.02 0.01 0.42 -0.06 -0.04 -0.23 -0.25 -0.09 9 6 0.04 0.03 -0.08 -0.09 0.14 0.12 0.19 -0.04 0.03 10 1 -0.07 -0.02 -0.08 0.05 0.27 0.12 0.40 -0.21 0.00 11 6 0.00 0.08 0.08 0.03 -0.06 -0.12 -0.08 -0.01 0.05 12 1 -0.35 0.01 0.07 0.49 -0.02 -0.12 -0.12 0.11 0.07 13 1 0.21 -0.07 -0.19 -0.18 0.06 0.18 -0.19 0.10 0.11 14 1 -0.30 0.02 -0.01 0.25 0.01 0.07 0.01 0.01 0.05 15 8 -0.02 0.00 -0.03 0.09 -0.01 0.06 0.02 0.00 -0.01 16 8 0.00 0.00 0.00 -0.04 0.01 0.01 -0.01 0.00 0.00 17 1 -0.01 0.01 0.01 0.05 -0.01 -0.02 0.00 -0.01 -0.02 18 1 0.09 0.07 0.05 -0.06 0.04 0.06 -0.07 0.12 0.15 19 8 0.31 -0.25 -0.21 0.05 -0.07 -0.02 -0.04 0.03 -0.01 20 8 -0.28 0.15 0.22 -0.02 0.02 0.03 0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1179.1302 1211.5875 1235.6733 Red. masses -- 2.3687 2.3660 1.1508 Frc consts -- 1.9403 2.0463 1.0353 IR Inten -- 45.4672 60.0389 2.2218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.02 -0.06 0.02 -0.04 0.01 0.03 0.01 2 1 -0.03 -0.08 0.26 0.15 -0.06 0.09 0.04 0.02 -0.07 3 1 0.06 0.13 -0.12 0.13 0.06 -0.21 0.00 -0.04 0.02 4 1 0.08 0.08 0.10 0.04 0.01 0.21 -0.04 -0.04 0.03 5 6 0.11 0.09 0.03 0.15 0.02 0.13 0.00 0.02 -0.01 6 1 0.03 0.08 0.07 0.15 -0.15 0.43 0.16 -0.35 0.74 7 6 -0.05 -0.07 -0.05 -0.01 0.01 -0.07 0.03 0.00 0.02 8 1 -0.34 -0.01 -0.06 -0.23 -0.13 -0.07 0.30 0.05 0.03 9 6 0.11 0.20 -0.03 -0.05 -0.04 0.18 -0.03 0.02 -0.07 10 1 0.23 0.29 -0.02 -0.21 -0.09 0.19 -0.03 0.17 -0.06 11 6 -0.06 -0.12 0.03 0.01 0.03 -0.12 0.01 -0.01 0.02 12 1 -0.03 0.30 0.08 0.39 -0.17 -0.14 -0.07 0.03 0.02 13 1 -0.33 0.28 0.07 -0.03 -0.13 0.18 0.02 0.03 -0.07 14 1 0.39 -0.06 -0.12 -0.03 0.07 0.20 0.01 -0.03 -0.07 15 8 -0.03 -0.01 -0.03 -0.07 -0.01 -0.07 -0.02 -0.01 -0.02 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.01 0.02 -0.06 0.02 0.02 0.03 -0.02 -0.02 18 1 0.07 -0.05 -0.04 0.09 0.09 0.15 -0.35 -0.04 -0.03 19 8 -0.01 -0.09 0.05 0.03 0.04 -0.06 0.01 -0.01 0.03 20 8 -0.01 0.00 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.02 31 32 33 A A A Frequencies -- 1241.8934 1298.2822 1330.3246 Red. masses -- 2.2669 1.8153 1.5291 Frc consts -- 2.0599 1.8027 1.5945 IR Inten -- 5.5409 15.1037 19.1225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.03 0.03 0.02 -0.03 -0.04 0.01 -0.01 2 1 0.18 -0.09 0.13 0.02 0.03 -0.13 0.14 -0.04 -0.06 3 1 0.08 -0.12 -0.12 0.08 0.03 -0.09 0.12 0.03 -0.16 4 1 -0.10 -0.16 0.38 0.01 0.05 -0.14 0.03 0.08 0.01 5 6 0.23 -0.12 -0.13 -0.08 -0.07 0.18 0.07 -0.04 0.12 6 1 0.02 -0.01 -0.37 -0.18 0.20 -0.29 -0.02 0.12 -0.21 7 6 0.00 0.08 0.07 0.14 0.00 -0.04 -0.10 0.01 -0.05 8 1 -0.18 0.08 0.07 -0.05 -0.14 -0.04 0.65 0.02 -0.01 9 6 -0.02 0.00 -0.04 0.00 0.02 -0.01 -0.07 -0.02 -0.04 10 1 -0.16 0.01 -0.04 -0.23 0.34 0.02 0.51 0.13 -0.06 11 6 0.02 0.00 0.01 -0.01 -0.02 -0.03 0.02 0.01 0.05 12 1 -0.04 -0.01 0.00 0.08 0.02 -0.03 -0.07 -0.03 0.04 13 1 0.03 0.01 -0.03 -0.09 0.04 0.05 0.12 -0.01 -0.14 14 1 -0.04 -0.01 -0.03 0.01 0.00 0.04 -0.01 -0.03 -0.14 15 8 -0.02 0.02 0.04 -0.02 0.01 -0.04 -0.02 -0.01 -0.03 16 8 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 -0.01 -0.08 0.03 0.02 -0.12 0.05 0.04 18 1 -0.64 0.02 0.03 -0.70 -0.05 -0.02 0.08 0.09 0.13 19 8 -0.01 0.00 0.01 0.00 -0.02 0.03 0.00 0.00 0.01 20 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1369.1853 1387.3828 1410.3997 Red. masses -- 1.2809 1.3436 1.2943 Frc consts -- 1.4148 1.5238 1.5170 IR Inten -- 12.0427 18.2498 16.4685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.06 -0.13 2 1 0.01 0.00 0.03 -0.06 0.02 0.03 -0.10 0.01 0.55 3 1 -0.02 -0.03 0.02 -0.03 -0.01 0.04 -0.39 -0.30 0.33 4 1 -0.01 -0.02 0.03 -0.03 -0.05 0.00 -0.04 -0.33 0.40 5 6 0.01 0.00 -0.03 -0.01 0.01 -0.03 -0.02 -0.01 0.04 6 1 0.02 0.00 0.01 -0.02 -0.02 0.06 -0.03 0.03 -0.04 7 6 -0.04 0.03 -0.01 0.08 0.01 -0.02 0.00 -0.01 -0.01 8 1 -0.06 -0.07 -0.01 -0.52 -0.14 -0.05 0.10 0.04 -0.01 9 6 0.05 -0.12 -0.02 -0.13 -0.02 0.03 0.00 0.00 -0.01 10 1 -0.11 0.90 0.05 0.69 0.22 0.01 0.01 0.00 -0.01 11 6 0.00 0.03 -0.03 0.00 0.02 0.04 -0.01 0.00 0.01 12 1 -0.08 -0.06 -0.03 0.08 -0.14 0.01 0.03 -0.01 0.00 13 1 -0.06 -0.02 0.15 0.16 -0.10 -0.11 0.02 -0.01 -0.03 14 1 -0.15 0.03 0.09 0.13 -0.01 -0.19 0.02 0.00 -0.03 15 8 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.01 -0.01 0.11 -0.04 -0.03 -0.09 0.03 0.02 18 1 0.25 0.04 -0.01 -0.05 -0.01 -0.06 -0.01 0.02 0.06 19 8 0.00 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1420.4726 1423.6506 1467.0181 Red. masses -- 1.1376 1.3565 1.0795 Frc consts -- 1.3524 1.6198 1.3688 IR Inten -- 59.1554 12.4171 4.1276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.01 2 1 0.04 -0.01 0.03 -0.01 0.00 0.04 -0.22 0.08 -0.15 3 1 -0.03 -0.03 0.02 -0.03 -0.01 0.02 0.00 0.25 0.00 4 1 0.02 0.02 0.03 0.00 -0.02 0.03 -0.04 -0.13 0.10 5 6 0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 6 1 -0.03 0.04 -0.05 0.00 0.00 0.00 0.06 -0.05 -0.04 7 6 -0.01 0.00 0.00 0.02 0.00 -0.01 0.02 -0.06 -0.04 8 1 0.09 0.01 0.00 -0.05 -0.04 -0.01 -0.10 0.62 -0.04 9 6 0.01 0.00 0.00 -0.07 0.02 0.02 0.00 -0.01 0.00 10 1 -0.05 -0.03 0.00 0.22 -0.08 0.01 0.01 0.05 0.00 11 6 -0.01 0.00 0.00 0.14 -0.05 -0.05 0.01 0.00 0.00 12 1 0.04 0.00 0.00 -0.48 0.26 0.02 0.00 -0.10 -0.01 13 1 0.01 -0.01 -0.02 -0.28 0.34 0.24 -0.05 0.06 0.04 14 1 0.03 0.01 -0.01 -0.50 -0.08 0.28 -0.06 -0.03 -0.10 15 8 -0.02 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.88 -0.36 -0.26 0.07 -0.03 -0.02 0.02 -0.01 -0.01 18 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.06 0.16 0.60 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1482.4495 1491.4144 1500.9608 Red. masses -- 1.0626 1.0440 1.0547 Frc consts -- 1.3759 1.3682 1.4000 IR Inten -- 1.7617 4.4226 5.5886 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 0.00 0.01 0.01 -0.03 -0.02 -0.02 2 1 -0.35 0.13 -0.32 -0.05 0.02 0.04 0.49 -0.15 -0.16 3 1 -0.15 0.61 0.12 0.06 -0.05 -0.05 -0.33 0.06 0.27 4 1 0.08 -0.16 0.42 -0.07 -0.06 -0.07 0.42 0.47 0.27 5 6 0.02 -0.02 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 6 1 0.04 -0.03 -0.03 -0.01 0.01 0.00 0.04 -0.04 -0.02 7 6 -0.01 0.03 0.02 0.01 -0.01 -0.01 0.02 -0.01 0.00 8 1 0.08 -0.24 0.02 -0.01 0.13 0.00 -0.06 0.11 -0.01 9 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.08 0.03 -0.03 0.03 0.02 -0.01 11 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.00 0.00 -0.01 12 1 0.01 0.08 0.01 -0.17 0.47 0.05 -0.06 0.03 0.00 13 1 0.04 -0.05 -0.03 0.24 -0.40 0.00 0.03 -0.07 0.04 14 1 0.04 0.02 0.08 0.32 0.16 0.58 0.06 0.02 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.03 0.01 0.01 18 1 0.00 -0.05 -0.22 -0.02 0.04 0.12 -0.03 0.02 0.09 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 -- 1506.7899 1598.2009 3042.7079 Red. masses -- 1.0522 1.0707 1.0463 Frc consts -- 1.4075 1.6114 5.7070 IR Inten -- 6.7354 14.8706 11.3722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.05 0.02 2 1 -0.04 0.01 0.01 -0.02 -0.01 0.07 0.23 0.75 0.10 3 1 0.01 0.01 -0.01 0.03 -0.04 -0.02 -0.29 -0.02 -0.30 4 1 -0.02 -0.04 0.00 -0.02 0.00 -0.06 0.25 -0.19 -0.09 5 6 0.00 0.00 0.01 -0.03 0.04 0.03 0.00 0.00 0.00 6 1 -0.02 0.01 0.00 0.77 -0.47 -0.41 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 8 1 0.06 -0.04 0.00 0.00 -0.05 0.00 0.00 0.00 -0.10 9 6 0.00 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 10 1 0.01 -0.08 -0.02 0.00 0.01 0.00 0.01 -0.02 0.26 11 6 0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.48 -0.43 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 13 1 -0.06 -0.30 0.59 0.00 -0.01 0.00 -0.01 -0.01 0.00 14 1 0.32 0.05 -0.15 0.02 0.00 0.00 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.03 -0.02 -0.05 -0.03 0.00 -0.04 0.01 -0.13 0.05 19 8 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3043.3152 3049.0343 3060.4666 Red. masses -- 1.0819 1.0606 1.0358 Frc consts -- 5.9038 5.8096 5.7164 IR Inten -- 22.5829 17.4021 16.7098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 -0.06 -0.19 -0.03 0.05 0.16 0.02 0.00 0.01 0.00 3 1 0.07 0.01 0.07 -0.06 -0.01 -0.06 0.00 0.00 0.00 4 1 -0.06 0.05 0.02 0.06 -0.04 -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 0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.01 0.01 -0.06 -0.02 0.00 -0.01 0.00 8 1 0.00 0.00 -0.02 -0.02 -0.01 0.48 0.00 0.00 0.05 9 6 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.05 -0.06 0.94 -0.01 0.01 -0.12 0.00 0.00 0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.02 -0.03 12 1 -0.01 0.01 -0.09 0.00 0.01 -0.05 0.03 -0.09 0.63 13 1 -0.02 -0.02 -0.01 0.04 0.03 0.02 -0.39 -0.27 -0.20 14 1 0.00 0.02 0.00 0.01 -0.08 0.02 -0.08 0.55 -0.11 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 -0.02 0.19 -0.07 -0.05 0.78 -0.27 -0.01 0.08 -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 49 50 51 A A A Frequencies -- 3114.7088 3125.1500 3137.8031 Red. masses -- 1.1016 1.0944 1.1021 Frc consts -- 6.2967 6.2974 6.3930 IR Inten -- 7.5503 9.1460 19.0997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.06 -0.06 0.00 0.00 0.00 2 1 -0.01 -0.02 0.00 0.15 0.49 0.05 0.00 0.00 0.00 3 1 -0.02 0.00 -0.02 0.54 0.02 0.57 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.27 0.17 0.08 0.01 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 0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.03 0.00 0.86 0.00 0.00 0.03 0.00 0.00 -0.08 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.01 -0.01 0.11 0.00 0.00 0.01 0.00 0.01 -0.10 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 0.07 12 1 -0.01 0.01 -0.09 0.00 0.00 -0.01 -0.02 0.08 -0.69 13 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.08 -0.07 -0.03 14 1 -0.01 0.06 -0.01 0.00 0.01 0.00 -0.10 0.67 -0.12 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.45 0.14 0.00 -0.01 0.00 0.00 0.06 -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 52 53 54 A A A Frequencies -- 3147.9870 3164.9257 3811.8502 Red. masses -- 1.1029 1.1006 1.0683 Frc consts -- 6.4397 6.4952 9.1460 IR Inten -- 13.5877 5.7412 42.7649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.05 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.05 -0.11 -0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.30 0.02 0.32 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.69 -0.49 -0.25 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 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 0.28 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.65 0.44 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 0.42 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.90 0.39 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 -- 664.210681856.018212000.88171 X 0.99940 -0.02711 -0.02159 Y 0.02523 0.99621 -0.08323 Z 0.02376 0.08264 0.99630 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13040 0.04667 0.04329 Rotational constants (GHZ): 2.71712 0.97237 0.90197 1 imaginary frequencies ignored. Zero-point vibrational energy 420471.1 (Joules/Mol) 100.49501 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.78 137.30 193.65 286.61 298.63 (Kelvin) 361.13 367.29 406.29 438.52 478.10 535.77 619.03 700.25 776.95 822.11 909.38 1227.19 1252.72 1307.78 1323.53 1400.67 1454.08 1497.40 1551.33 1588.91 1628.27 1696.50 1743.20 1777.86 1786.81 1867.94 1914.04 1969.95 1996.13 2029.25 2043.74 2048.31 2110.71 2132.91 2145.81 2159.55 2167.93 2299.45 4377.77 4378.65 4386.87 4403.32 4481.37 4496.39 4514.59 4529.25 4553.62 5484.40 Zero-point correction= 0.160149 (Hartree/Particle) Thermal correction to Energy= 0.170454 Thermal correction to Enthalpy= 0.171399 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -497.668534 Sum of electronic and thermal Energies= -497.658229 Sum of electronic and thermal Enthalpies= -497.657285 Sum of electronic and thermal Free Energies= -497.704572 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.962 37.443 99.524 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.291 Vibrational 105.184 31.482 28.242 Vibration 1 0.596 1.974 4.540 Vibration 2 0.603 1.952 3.546 Vibration 3 0.613 1.919 2.879 Vibration 4 0.637 1.841 2.140 Vibration 5 0.641 1.829 2.065 Vibration 6 0.663 1.761 1.724 Vibration 7 0.666 1.754 1.694 Vibration 8 0.681 1.706 1.519 Vibration 9 0.696 1.665 1.390 Vibration 10 0.714 1.611 1.249 Vibration 11 0.744 1.529 1.070 Vibration 12 0.791 1.404 0.858 Vibration 13 0.843 1.280 0.692 Vibration 14 0.895 1.162 0.565 Vibration 15 0.928 1.093 0.502 Q Log10(Q) Ln(Q) Total Bot 0.818230D-57 -57.087125 -131.447962 Total V=0 0.376825D+17 16.576140 38.167973 Vib (Bot) 0.117943D-70 -70.928329 -163.318512 Vib (Bot) 1 0.358996D+01 0.555090 1.278142 Vib (Bot) 2 0.215245D+01 0.332933 0.766606 Vib (Bot) 3 0.151292D+01 0.179816 0.414042 Vib (Bot) 4 0.100126D+01 0.000546 0.001258 Vib (Bot) 5 0.957847D+00 -0.018704 -0.043067 Vib (Bot) 6 0.777210D+00 -0.109462 -0.252045 Vib (Bot) 7 0.762619D+00 -0.117692 -0.270996 Vib (Bot) 8 0.679996D+00 -0.167493 -0.385668 Vib (Bot) 9 0.622280D+00 -0.206014 -0.474365 Vib (Bot) 10 0.561488D+00 -0.250660 -0.577165 Vib (Bot) 11 0.488111D+00 -0.311481 -0.717212 Vib (Bot) 12 0.404892D+00 -0.392660 -0.904134 Vib (Bot) 13 0.341652D+00 -0.466417 -1.073964 Vib (Bot) 14 0.293392D+00 -0.532551 -1.226244 Vib (Bot) 15 0.268978D+00 -0.570282 -1.313124 Vib (V=0) 0.543170D+03 2.734936 6.297423 Vib (V=0) 1 0.412461D+01 0.615383 1.416973 Vib (V=0) 2 0.270976D+01 0.432931 0.996860 Vib (V=0) 3 0.209340D+01 0.320853 0.738790 Vib (V=0) 4 0.161916D+01 0.209290 0.481907 Vib (V=0) 5 0.158050D+01 0.198793 0.457738 Vib (V=0) 6 0.142415D+01 0.153556 0.353576 Vib (V=0) 7 0.141191D+01 0.149808 0.344947 Vib (V=0) 8 0.134403D+01 0.128411 0.295676 Vib (V=0) 9 0.129827D+01 0.113365 0.261032 Vib (V=0) 10 0.125184D+01 0.097550 0.224617 Vib (V=0) 11 0.119875D+01 0.078729 0.181280 Vib (V=0) 12 0.114338D+01 0.058191 0.133989 Vib (V=0) 13 0.110558D+01 0.043590 0.100369 Vib (V=0) 14 0.107972D+01 0.033312 0.076705 Vib (V=0) 15 0.106776D+01 0.028473 0.065561 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.562213D+06 5.749901 13.239637 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001045 0.000000276 0.000002022 2 1 0.000001954 0.000000205 -0.000000611 3 1 0.000002163 0.000000684 -0.000000993 4 1 0.000000105 -0.000001735 0.000000390 5 6 -0.000003638 0.000014132 -0.000011314 6 1 0.000000467 -0.000013106 -0.000002152 7 6 0.000000816 0.000003997 -0.000005427 8 1 0.000000692 -0.000001234 0.000000773 9 6 -0.000001091 0.000012173 -0.000000530 10 1 -0.000001383 -0.000001459 0.000001451 11 6 -0.000000749 0.000000795 0.000000108 12 1 -0.000000126 0.000001272 0.000000451 13 1 -0.000000685 0.000001430 0.000000026 14 1 0.000000624 0.000001099 -0.000000037 15 8 0.000056295 -0.000034388 0.000005062 16 8 -0.000048852 0.000024665 0.000007059 17 1 -0.000000465 0.000004493 0.000002682 18 1 0.000000278 0.000001202 0.000003452 19 8 0.000002122 -0.000004272 0.000000267 20 8 -0.000007481 -0.000010229 -0.000002678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056295 RMS 0.000011833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064491 RMS 0.000013371 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 --- -0.15124 0.00192 0.00233 0.00280 0.00644 Eigenvalues --- 0.01143 0.01737 0.03181 0.03729 0.03776 Eigenvalues --- 0.04119 0.04410 0.04492 0.04580 0.05636 Eigenvalues --- 0.05701 0.05992 0.07261 0.07480 0.10705 Eigenvalues --- 0.11779 0.12316 0.12551 0.13569 0.14127 Eigenvalues --- 0.14857 0.15402 0.17846 0.18709 0.19567 Eigenvalues --- 0.20192 0.23118 0.25336 0.27130 0.28027 Eigenvalues --- 0.29731 0.30256 0.31346 0.32873 0.33353 Eigenvalues --- 0.33450 0.34090 0.34220 0.34381 0.34527 Eigenvalues --- 0.34542 0.35019 0.35395 0.35581 0.45819 Eigenvalues --- 0.52102 0.69838 0.88558 2.02897 Eigenvectors required to have negative eigenvalues: R7 R19 R6 D13 A18 1 0.95138 -0.17439 0.09104 0.08313 -0.06169 A11 D10 D3 D6 D9 1 -0.05469 0.05362 0.05351 -0.05160 -0.04920 Angle between quadratic step and forces= 80.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027921 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06568 0.00000 0.00000 0.00000 0.00000 2.06567 R2 2.05837 0.00000 0.00000 0.00000 0.00000 2.05837 R3 2.05296 0.00000 0.00000 0.00000 0.00000 2.05296 R4 2.84522 0.00000 0.00000 0.00001 0.00001 2.84522 R5 2.85426 0.00000 0.00000 0.00000 0.00000 2.85426 R6 2.62552 -0.00002 0.00000 -0.00007 -0.00007 2.62545 R7 2.31384 0.00001 0.00000 -0.00011 -0.00011 2.31373 R8 2.06066 0.00000 0.00000 -0.00001 -0.00001 2.06065 R9 2.90841 -0.00002 0.00000 0.00002 0.00002 2.90843 R10 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R11 2.06755 0.00000 0.00000 0.00001 0.00001 2.06755 R12 2.85751 0.00000 0.00000 0.00000 0.00000 2.85750 R13 2.68076 -0.00003 0.00000 -0.00003 -0.00003 2.68072 R14 2.05984 0.00000 0.00000 0.00000 0.00000 2.05984 R15 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R16 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R17 2.68642 0.00006 0.00000 0.00019 0.00019 2.68661 R18 1.82181 0.00000 0.00000 0.00002 0.00002 1.82183 R19 2.62261 -0.00001 0.00000 0.00001 0.00001 2.62262 A1 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A2 1.89735 0.00000 0.00000 0.00001 0.00001 1.89736 A3 1.91884 0.00000 0.00000 -0.00001 -0.00001 1.91883 A4 1.89690 0.00000 0.00000 0.00001 0.00001 1.89691 A5 1.90644 0.00000 0.00000 -0.00001 -0.00001 1.90642 A6 1.94646 0.00000 0.00000 0.00001 0.00001 1.94646 A7 2.04965 0.00000 0.00000 -0.00001 -0.00001 2.04964 A8 2.02887 0.00000 0.00000 0.00004 0.00004 2.02892 A9 1.87991 0.00000 0.00000 0.00004 0.00004 1.87995 A10 1.90342 0.00001 0.00000 0.00003 0.00003 1.90346 A11 1.94874 -0.00004 0.00000 -0.00002 -0.00002 1.94872 A12 1.92822 0.00001 0.00000 -0.00003 -0.00003 1.92819 A13 1.89076 0.00001 0.00000 0.00003 0.00003 1.89079 A14 1.88958 0.00000 0.00000 0.00002 0.00002 1.88960 A15 1.90183 0.00001 0.00000 -0.00004 -0.00004 1.90179 A16 1.91773 0.00000 0.00000 -0.00004 -0.00004 1.91769 A17 1.96539 0.00002 0.00000 -0.00001 -0.00001 1.96538 A18 1.88572 -0.00003 0.00000 0.00002 0.00002 1.88574 A19 1.93416 -0.00001 0.00000 0.00000 0.00000 1.93417 A20 1.88557 0.00001 0.00000 0.00002 0.00002 1.88559 A21 1.87239 0.00002 0.00000 0.00001 0.00001 1.87240 A22 1.92836 0.00000 0.00000 -0.00001 -0.00001 1.92835 A23 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A24 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A25 1.89756 0.00000 0.00000 0.00000 0.00000 1.89756 A26 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A27 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A28 1.91957 0.00000 0.00000 -0.00001 -0.00001 1.91957 A29 1.76478 0.00000 0.00000 0.00000 0.00000 1.76478 A30 1.88540 -0.00006 0.00000 -0.00002 -0.00002 1.88538 A31 1.74750 -0.00002 0.00000 0.00000 0.00000 1.74750 D1 -1.16905 0.00000 0.00000 0.00009 0.00009 -1.16895 D2 1.09382 0.00000 0.00000 0.00020 0.00020 1.09402 D3 0.91121 0.00000 0.00000 0.00008 0.00008 0.91129 D4 -3.10911 0.00000 0.00000 0.00018 0.00018 -3.10892 D5 3.00826 0.00000 0.00000 0.00009 0.00009 3.00835 D6 -1.01206 0.00000 0.00000 0.00019 0.00019 -1.01187 D7 2.58834 0.00001 0.00000 -0.00002 -0.00002 2.58832 D8 -1.60599 0.00000 0.00000 0.00003 0.00003 -1.60596 D9 0.51349 0.00000 0.00000 -0.00005 -0.00005 0.51344 D10 0.25764 0.00000 0.00000 -0.00012 -0.00012 0.25752 D11 2.34650 0.00000 0.00000 -0.00007 -0.00007 2.34643 D12 -1.81720 -0.00001 0.00000 -0.00015 -0.00015 -1.81735 D13 0.90177 0.00000 0.00000 0.00033 0.00033 0.90210 D14 -3.03977 0.00000 0.00000 0.00040 0.00040 -3.03938 D15 1.15269 0.00000 0.00000 0.00004 0.00004 1.15272 D16 -2.96535 0.00000 0.00000 0.00000 0.00000 -2.96535 D17 -0.90064 0.00001 0.00000 0.00002 0.00002 -0.90063 D18 -3.03419 -0.00001 0.00000 0.00009 0.00009 -3.03410 D19 -0.86904 0.00000 0.00000 0.00005 0.00005 -0.86899 D20 1.19567 0.00001 0.00000 0.00007 0.00007 1.19574 D21 -0.98201 0.00000 0.00000 0.00011 0.00011 -0.98190 D22 1.18313 0.00000 0.00000 0.00008 0.00008 1.18321 D23 -3.03534 0.00001 0.00000 0.00009 0.00009 -3.03525 D24 1.05251 -0.00001 0.00000 0.00008 0.00008 1.05260 D25 -3.12920 -0.00001 0.00000 0.00008 0.00008 -3.12912 D26 -1.03583 -0.00001 0.00000 0.00009 0.00009 -1.03574 D27 -3.07463 0.00000 0.00000 0.00003 0.00003 -3.07460 D28 -0.97316 0.00000 0.00000 0.00003 0.00003 -0.97314 D29 1.12021 0.00000 0.00000 0.00003 0.00003 1.12024 D30 -1.02001 0.00001 0.00000 0.00006 0.00006 -1.01995 D31 1.08146 0.00001 0.00000 0.00006 0.00006 1.08152 D32 -3.10835 0.00001 0.00000 0.00006 0.00006 -3.10828 D33 1.22627 -0.00003 0.00000 -0.00005 -0.00005 1.22622 D34 -0.84763 0.00000 0.00000 -0.00003 -0.00003 -0.84766 D35 -2.93367 -0.00001 0.00000 -0.00005 -0.00005 -2.93372 D36 1.74528 -0.00001 0.00000 -0.00120 -0.00120 1.74408 D37 -0.92759 0.00001 0.00000 0.00008 0.00008 -0.92750 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.468586D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5056 -DE/DX = 0.0 ! ! R5 R(5,7) 1.5104 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3894 -DE/DX = 0.0 ! ! R7 R(6,20) 1.2244 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5391 -DE/DX = 0.0 ! ! R10 R(7,18) 1.093 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5121 -DE/DX = 0.0 ! ! R13 R(9,19) 1.4186 -DE/DX = 0.0 ! ! R14 R(11,12) 1.09 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4216 -DE/DX = 0.0001 ! ! R18 R(16,17) 0.9641 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6959 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7101 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9416 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6842 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.2308 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.5238 -DE/DX = 0.0 ! ! A7 A(1,5,7) 117.4363 -DE/DX = 0.0 ! ! A8 A(1,5,15) 116.2459 -DE/DX = 0.0 ! ! A9 A(7,5,15) 107.7107 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.0582 -DE/DX = 0.0 ! ! A11 A(5,7,9) 111.6545 -DE/DX = 0.0 ! ! A12 A(5,7,18) 110.4788 -DE/DX = 0.0 ! ! A13 A(8,7,9) 108.3325 -DE/DX = 0.0 ! ! A14 A(8,7,18) 108.265 -DE/DX = 0.0 ! ! A15 A(9,7,18) 108.9667 -DE/DX = 0.0 ! ! A16 A(7,9,10) 109.8779 -DE/DX = 0.0 ! ! A17 A(7,9,11) 112.6088 -DE/DX = 0.0 ! ! A18 A(7,9,19) 108.0437 -DE/DX = 0.0 ! ! A19 A(10,9,11) 110.8193 -DE/DX = 0.0 ! ! A20 A(10,9,19) 108.0351 -DE/DX = 0.0 ! ! A21 A(11,9,19) 107.2801 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.4867 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.5618 -DE/DX = 0.0 ! ! A24 A(9,11,14) 109.9446 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.7221 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.4378 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6318 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9835 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.1145 -DE/DX = 0.0 ! ! A30 A(9,19,20) 108.0252 -DE/DX = -0.0001 ! ! A31 A(6,20,19) 100.1246 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -66.9815 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.6714 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 52.2085 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -178.1387 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 172.3604 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -57.9867 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 148.3008 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -92.0164 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) 29.4209 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) 14.7618 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 134.4446 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -104.1181 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 51.6677 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -174.1663 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) 66.044 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) -169.9022 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) -51.6031 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) -173.846 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -49.7923 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 68.5068 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) -56.2652 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 67.7886 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -173.9123 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 60.3045 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) -179.2901 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -59.3487 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -176.1635 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -55.7581 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 64.1834 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) -58.4421 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) 61.9633 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) -178.0952 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) 70.2601 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) -48.5658 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) -168.0869 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) 99.9973 -DE/DX = 0.0 ! ! 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KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 2 days 17 hours 58 minutes 20.4 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 10:30:33 2017.