Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224527/Gau-35129.inp" -scrdir="/scratch/7224527/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 35143. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=24-hp-ss-15-ts69.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 -1.75866 -1.09701 1.23169 1 -2.03111 -2.11295 0.90644 1 -1.22355 -1.17074 2.18374 1 -2.67795 -0.52787 1.38719 6 -0.87884 -0.43587 0.1953 1 -0.42623 0.7649 0.67222 6 0.47148 -1.05136 -0.13139 1 0.38547 -1.70553 -1.01141 6 1.5544 0.02247 -0.40153 1 1.28546 0.60162 -1.29436 6 2.95589 -0.55829 -0.5271 1 2.99565 -1.26427 -1.36414 1 3.68542 0.2368 -0.7098 1 3.24246 -1.08927 0.38771 8 -1.49313 -0.13058 -1.02447 8 -2.67447 0.69073 -0.78991 1 -2.34366 1.55535 -1.10095 1 0.79149 -1.66834 0.71604 8 1.5822 0.91873 0.71858 8 0.36677 1.65871 0.72399 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) 1.101 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0923 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5117 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.5195 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.3994 calculate D2E/DX2 analytically ! ! R7 R(6,20) 1.196 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0999 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5488 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.096 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0977 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5222 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.4348 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) 1.0959 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4578 calculate D2E/DX2 analytically ! ! R18 R(16,17) 0.9766 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.423 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4075 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3353 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.1852 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8256 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.9518 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.0709 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 119.1727 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 115.9446 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 106.9204 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 110.0865 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 112.2105 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 108.7386 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 109.116 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 107.8582 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 108.7238 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 109.656 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 113.1792 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 108.0876 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 111.086 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 108.0683 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 106.5511 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.013 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.5064 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.9005 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.4437 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.4228 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.4844 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.7781 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 99.9647 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 108.1348 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 100.2264 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -61.9348 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 68.0282 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 57.4963 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) -172.5407 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 178.0108 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -52.0262 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 95.2821 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -142.9859 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) -22.6776 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) -38.6303 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) 83.1016 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -156.5901 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) 55.1455 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -169.243 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) -63.8889 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) 171.4644 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) 53.6998 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) 58.396 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -66.2507 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 175.9848 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) 175.7942 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 51.1475 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -66.617 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 60.693 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) -179.5905 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -59.2483 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -63.1739 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 56.5426 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 176.8847 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) 179.3508 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) -60.9327 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) 59.4094 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) -68.3034 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) 50.3015 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) 169.7566 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) 106.5172 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) 52.5474 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 -1.758655 -1.097012 1.231692 2 1 0 -2.031109 -2.112948 0.906440 3 1 0 -1.223552 -1.170735 2.183741 4 1 0 -2.677951 -0.527869 1.387192 5 6 0 -0.878844 -0.435874 0.195304 6 1 0 -0.426234 0.764904 0.672220 7 6 0 0.471475 -1.051361 -0.131392 8 1 0 0.385466 -1.705526 -1.011410 9 6 0 1.554399 0.022466 -0.401534 10 1 0 1.285464 0.601615 -1.294359 11 6 0 2.955894 -0.558294 -0.527102 12 1 0 2.995654 -1.264272 -1.364137 13 1 0 3.685423 0.236800 -0.709797 14 1 0 3.242460 -1.089270 0.387707 15 8 0 -1.493127 -0.130580 -1.024469 16 8 0 -2.674474 0.690732 -0.789911 17 1 0 -2.343655 1.555352 -1.100946 18 1 0 0.791486 -1.668337 0.716039 19 8 0 1.582200 0.918726 0.718578 20 8 0 0.366768 1.658714 0.723990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100975 0.000000 3 H 1.094608 1.780846 0.000000 4 H 1.092341 1.778202 1.778495 0.000000 5 C 1.511711 2.155460 2.147726 2.160057 0.000000 6 H 2.356923 3.303410 2.582075 2.693079 1.369004 7 C 2.614108 2.909809 2.871795 3.535396 1.519512 8 H 3.162128 3.111909 3.617172 4.065057 2.160244 9 C 3.859661 4.373403 3.977988 4.627656 2.546952 10 H 4.304989 4.817886 4.640427 4.916819 2.824838 11 C 5.060686 5.416843 5.019116 5.950265 3.904110 12 H 5.419387 5.580691 5.513428 6.348377 4.257914 13 H 5.931814 6.388449 5.869562 6.743487 4.701514 14 H 5.071836 5.396993 4.814316 6.030374 4.177211 15 O 2.468756 2.819152 3.383372 2.716202 1.399426 16 O 2.849848 3.339483 3.796425 2.494950 2.337558 17 H 3.580288 4.193293 4.413088 3.262268 2.791221 18 H 2.663743 2.863734 2.542073 3.713234 2.140124 19 O 3.935454 4.720417 3.792729 4.548469 2.857533 20 O 3.516989 4.473090 3.558900 3.806743 2.493663 6 7 8 9 10 6 H 0.000000 7 C 2.179562 0.000000 8 H 3.097820 1.099891 0.000000 9 C 2.372144 1.548808 2.173548 0.000000 10 H 2.612280 2.178853 2.492580 1.097668 0.000000 11 C 3.824659 2.563599 2.856185 1.522248 2.173570 12 H 4.469186 2.817174 2.670618 2.158591 2.532025 13 H 4.369735 3.510466 3.841005 2.163846 2.496919 14 H 4.120464 2.819443 3.240326 2.169887 3.085170 15 O 2.195201 2.346292 2.451477 3.114303 2.886090 16 O 2.682892 3.655890 3.892858 4.298928 3.992934 17 H 2.728631 3.957265 4.253169 4.246615 3.757330 18 H 2.721291 1.095995 1.774913 2.165599 3.072197 19 O 2.014849 2.416072 3.363291 1.434819 2.059254 20 O 1.196005 2.843791 3.785508 2.313996 2.456663 11 12 13 14 15 11 C 0.000000 12 H 1.095725 0.000000 13 H 1.094424 1.776840 0.000000 14 H 1.095870 1.777778 1.777412 0.000000 15 O 4.497121 4.642175 5.201093 5.033797 0.000000 16 O 5.773229 6.025125 6.376579 6.290095 1.457790 17 H 5.734284 6.043821 6.183960 6.357263 1.889871 18 H 2.731713 3.057574 3.746655 2.539763 3.257840 19 O 2.370726 3.331821 2.632266 2.626402 3.687396 20 O 3.630968 4.451423 3.884721 3.991755 3.117353 16 17 18 19 20 16 O 0.000000 17 H 0.976602 0.000000 18 H 4.454882 4.850022 0.000000 19 O 4.521813 4.373591 2.705204 0.000000 20 O 3.532427 3.269169 3.354060 1.422985 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 -1.758655 -1.097012 1.231692 2 1 0 -2.031109 -2.112948 0.906440 3 1 0 -1.223552 -1.170735 2.183741 4 1 0 -2.677951 -0.527869 1.387192 5 6 0 -0.878844 -0.435874 0.195304 6 1 0 -0.426234 0.764904 0.672220 7 6 0 0.471475 -1.051361 -0.131392 8 1 0 0.385466 -1.705526 -1.011410 9 6 0 1.554399 0.022466 -0.401534 10 1 0 1.285464 0.601615 -1.294359 11 6 0 2.955894 -0.558294 -0.527102 12 1 0 2.995654 -1.264272 -1.364137 13 1 0 3.685423 0.236800 -0.709797 14 1 0 3.242460 -1.089270 0.387707 15 8 0 -1.493127 -0.130580 -1.024469 16 8 0 -2.674474 0.690732 -0.789911 17 1 0 -2.343655 1.555352 -1.100946 18 1 0 0.791486 -1.668337 0.716039 19 8 0 1.582200 0.918726 0.718578 20 8 0 0.366768 1.658714 0.723990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5392292 0.9884484 0.9227170 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 504.4484593976 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 = 504.4370134288 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-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) = -497.827508108 A.U. after 18 cycles NFock= 18 Conv=0.88D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.76452624D+02 **** Warning!!: The largest beta MO coefficient is 0.79664985D+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 8.98D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-02 2.25D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.60D-04 5.38D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-05 3.59D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.70D-07 4.12D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.10D-09 4.69D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.65D-11 4.52D-07. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.98D-13 4.79D-08. 13 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 7.95D-09. 13 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.19D-14 1.30D-08. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.83D-14 7.09D-09. 9 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.15D-14 8.70D-09. 1 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 493 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 -- -19.34573 -19.32911 -19.31361 -19.30182 -10.37459 Alpha occ. eigenvalues -- -10.35540 -10.31142 -10.29707 -10.29154 -1.24819 Alpha occ. eigenvalues -- -1.22177 -1.04947 -0.99165 -0.90010 -0.85138 Alpha occ. eigenvalues -- -0.80924 -0.70669 -0.70070 -0.64661 -0.61646 Alpha occ. eigenvalues -- -0.58462 -0.57939 -0.55446 -0.53378 -0.52478 Alpha occ. eigenvalues -- -0.50989 -0.50082 -0.49085 -0.48663 -0.47592 Alpha occ. eigenvalues -- -0.45622 -0.43777 -0.41840 -0.41299 -0.39406 Alpha occ. eigenvalues -- -0.34853 -0.29596 Alpha virt. eigenvalues -- 0.02861 0.03309 0.03471 0.04221 0.05016 Alpha virt. eigenvalues -- 0.05319 0.05640 0.06506 0.07088 0.07394 Alpha virt. eigenvalues -- 0.07850 0.08184 0.09916 0.10197 0.10941 Alpha virt. eigenvalues -- 0.11128 0.12005 0.12136 0.12509 0.13148 Alpha virt. eigenvalues -- 0.13413 0.13791 0.14217 0.14629 0.15149 Alpha virt. eigenvalues -- 0.15377 0.15525 0.15990 0.16958 0.17770 Alpha virt. eigenvalues -- 0.18202 0.18917 0.19561 0.19753 0.20210 Alpha virt. eigenvalues -- 0.20741 0.21269 0.22067 0.22306 0.22985 Alpha virt. eigenvalues -- 0.23284 0.23851 0.24587 0.24833 0.25202 Alpha virt. eigenvalues -- 0.25418 0.26667 0.27070 0.27328 0.28076 Alpha virt. eigenvalues -- 0.28368 0.28596 0.28909 0.30329 0.30817 Alpha virt. eigenvalues -- 0.31035 0.31740 0.31974 0.32889 0.33631 Alpha virt. eigenvalues -- 0.33678 0.33936 0.34871 0.35250 0.35451 Alpha virt. eigenvalues -- 0.36209 0.36753 0.37365 0.37632 0.37732 Alpha virt. eigenvalues -- 0.37979 0.38181 0.39164 0.39710 0.39952 Alpha virt. eigenvalues -- 0.40454 0.40788 0.41503 0.41591 0.42099 Alpha virt. eigenvalues -- 0.42344 0.42749 0.43097 0.43714 0.44366 Alpha virt. eigenvalues -- 0.44888 0.45997 0.46276 0.46491 0.46968 Alpha virt. eigenvalues -- 0.47406 0.47886 0.48509 0.49105 0.49599 Alpha virt. eigenvalues -- 0.49651 0.50263 0.50753 0.51601 0.52048 Alpha virt. eigenvalues -- 0.52588 0.53156 0.53963 0.54469 0.55386 Alpha virt. eigenvalues -- 0.55503 0.56396 0.56890 0.57445 0.58148 Alpha virt. eigenvalues -- 0.58826 0.59110 0.59604 0.60749 0.61697 Alpha virt. eigenvalues -- 0.62418 0.63286 0.63353 0.63692 0.64520 Alpha virt. eigenvalues -- 0.65281 0.65861 0.67218 0.68141 0.69939 Alpha virt. eigenvalues -- 0.70601 0.71194 0.71349 0.72432 0.73035 Alpha virt. eigenvalues -- 0.73822 0.75360 0.75461 0.75805 0.76850 Alpha virt. eigenvalues -- 0.77108 0.77531 0.79113 0.79336 0.80201 Alpha virt. eigenvalues -- 0.80695 0.81595 0.82105 0.82221 0.82629 Alpha virt. eigenvalues -- 0.83435 0.84352 0.84613 0.84974 0.86172 Alpha virt. eigenvalues -- 0.86503 0.86811 0.87941 0.89141 0.89569 Alpha virt. eigenvalues -- 0.89811 0.91037 0.91273 0.91441 0.92167 Alpha virt. eigenvalues -- 0.92681 0.93500 0.94004 0.94348 0.95173 Alpha virt. eigenvalues -- 0.96006 0.96676 0.96867 0.98013 0.98270 Alpha virt. eigenvalues -- 0.98590 0.99897 1.00073 1.00652 1.01328 Alpha virt. eigenvalues -- 1.01836 1.02177 1.02321 1.02768 1.04281 Alpha virt. eigenvalues -- 1.04897 1.05304 1.06294 1.06985 1.08013 Alpha virt. eigenvalues -- 1.08469 1.09403 1.09763 1.10315 1.11408 Alpha virt. eigenvalues -- 1.11747 1.12373 1.13446 1.14425 1.14883 Alpha virt. eigenvalues -- 1.15367 1.16183 1.17171 1.17478 1.18960 Alpha virt. eigenvalues -- 1.19076 1.20117 1.21008 1.22135 1.22468 Alpha virt. eigenvalues -- 1.22940 1.23497 1.24144 1.24656 1.25363 Alpha virt. eigenvalues -- 1.26345 1.26709 1.26906 1.28214 1.29519 Alpha virt. eigenvalues -- 1.29994 1.31385 1.32213 1.32716 1.34125 Alpha virt. eigenvalues -- 1.35627 1.36098 1.36870 1.38159 1.38509 Alpha virt. eigenvalues -- 1.39264 1.40725 1.41533 1.41850 1.42803 Alpha virt. eigenvalues -- 1.43486 1.44350 1.44995 1.45806 1.46644 Alpha virt. eigenvalues -- 1.46848 1.48075 1.48788 1.49496 1.50048 Alpha virt. eigenvalues -- 1.51397 1.52019 1.53113 1.53707 1.53958 Alpha virt. eigenvalues -- 1.54921 1.55490 1.55787 1.56853 1.57282 Alpha virt. eigenvalues -- 1.57807 1.58412 1.58629 1.59305 1.59558 Alpha virt. eigenvalues -- 1.60417 1.61431 1.62638 1.63271 1.63489 Alpha virt. eigenvalues -- 1.64197 1.65256 1.65603 1.66553 1.67512 Alpha virt. eigenvalues -- 1.68491 1.69287 1.69953 1.70665 1.71879 Alpha virt. eigenvalues -- 1.72908 1.73634 1.73921 1.74081 1.74780 Alpha virt. eigenvalues -- 1.76002 1.77198 1.77872 1.78131 1.79864 Alpha virt. eigenvalues -- 1.80508 1.81106 1.81952 1.83595 1.84046 Alpha virt. eigenvalues -- 1.84768 1.86285 1.87258 1.87345 1.88991 Alpha virt. eigenvalues -- 1.89668 1.91372 1.91900 1.92116 1.94798 Alpha virt. eigenvalues -- 1.96049 1.97453 1.97798 1.98387 1.99431 Alpha virt. eigenvalues -- 2.00199 2.00400 2.02470 2.04206 2.06263 Alpha virt. eigenvalues -- 2.06771 2.07489 2.08535 2.09135 2.10271 Alpha virt. eigenvalues -- 2.10819 2.11028 2.12842 2.13861 2.15033 Alpha virt. eigenvalues -- 2.15416 2.16895 2.17725 2.19453 2.19777 Alpha virt. eigenvalues -- 2.21204 2.21762 2.24068 2.25349 2.26048 Alpha virt. eigenvalues -- 2.27645 2.29183 2.30517 2.31651 2.33926 Alpha virt. eigenvalues -- 2.34223 2.36104 2.36869 2.37804 2.39723 Alpha virt. eigenvalues -- 2.41015 2.42793 2.42925 2.44191 2.46252 Alpha virt. eigenvalues -- 2.46555 2.48724 2.49397 2.50552 2.53689 Alpha virt. eigenvalues -- 2.54742 2.55311 2.57473 2.58540 2.60912 Alpha virt. eigenvalues -- 2.62178 2.63172 2.64524 2.65224 2.67108 Alpha virt. eigenvalues -- 2.69651 2.71160 2.71736 2.74697 2.75720 Alpha virt. eigenvalues -- 2.76900 2.79385 2.80435 2.81661 2.82583 Alpha virt. eigenvalues -- 2.85182 2.86788 2.88128 2.89057 2.91340 Alpha virt. eigenvalues -- 2.93552 2.94817 2.97582 3.00652 3.01850 Alpha virt. eigenvalues -- 3.03134 3.05973 3.08576 3.10458 3.11562 Alpha virt. eigenvalues -- 3.14463 3.14595 3.17409 3.19378 3.20239 Alpha virt. eigenvalues -- 3.22469 3.23516 3.24502 3.27473 3.28998 Alpha virt. eigenvalues -- 3.30666 3.31460 3.31647 3.33223 3.34478 Alpha virt. eigenvalues -- 3.35969 3.36874 3.40537 3.41301 3.43262 Alpha virt. eigenvalues -- 3.43847 3.44503 3.45730 3.47642 3.48462 Alpha virt. eigenvalues -- 3.48721 3.50174 3.50911 3.52067 3.52539 Alpha virt. eigenvalues -- 3.55195 3.56094 3.56800 3.58616 3.59952 Alpha virt. eigenvalues -- 3.61473 3.63011 3.64175 3.65776 3.67339 Alpha virt. eigenvalues -- 3.68410 3.68898 3.69574 3.71255 3.72021 Alpha virt. eigenvalues -- 3.73546 3.74967 3.75624 3.76634 3.79378 Alpha virt. eigenvalues -- 3.81368 3.82109 3.82638 3.84023 3.85850 Alpha virt. eigenvalues -- 3.87739 3.89373 3.90788 3.91601 3.93126 Alpha virt. eigenvalues -- 3.94519 3.95978 3.97553 3.98969 3.99863 Alpha virt. eigenvalues -- 4.00937 4.01568 4.04223 4.04917 4.05880 Alpha virt. eigenvalues -- 4.06501 4.07254 4.08443 4.09847 4.10215 Alpha virt. eigenvalues -- 4.12560 4.13725 4.15191 4.17596 4.18291 Alpha virt. eigenvalues -- 4.18762 4.20905 4.21901 4.22416 4.25656 Alpha virt. eigenvalues -- 4.27342 4.28826 4.30446 4.31496 4.32082 Alpha virt. eigenvalues -- 4.33392 4.35663 4.37048 4.37847 4.40071 Alpha virt. eigenvalues -- 4.42637 4.44834 4.45425 4.46537 4.47145 Alpha virt. eigenvalues -- 4.49173 4.51868 4.52695 4.53411 4.55043 Alpha virt. eigenvalues -- 4.56462 4.56908 4.59568 4.60047 4.60330 Alpha virt. eigenvalues -- 4.61441 4.63189 4.64377 4.66379 4.68305 Alpha virt. eigenvalues -- 4.70047 4.72205 4.73932 4.74984 4.76089 Alpha virt. eigenvalues -- 4.77429 4.79583 4.81604 4.83083 4.85530 Alpha virt. eigenvalues -- 4.88918 4.91601 4.92282 4.94410 4.95528 Alpha virt. eigenvalues -- 4.96318 4.98093 4.99421 5.00354 5.02712 Alpha virt. eigenvalues -- 5.03295 5.05353 5.06598 5.07911 5.08926 Alpha virt. eigenvalues -- 5.09972 5.11546 5.13261 5.14724 5.16690 Alpha virt. eigenvalues -- 5.18851 5.20230 5.21800 5.23321 5.23893 Alpha virt. eigenvalues -- 5.24679 5.25794 5.30978 5.33580 5.35475 Alpha virt. eigenvalues -- 5.36722 5.37205 5.40622 5.42194 5.42746 Alpha virt. eigenvalues -- 5.45061 5.48597 5.51532 5.52857 5.53793 Alpha virt. eigenvalues -- 5.57914 5.59535 5.61196 5.65140 5.67341 Alpha virt. eigenvalues -- 5.72163 5.74988 5.79202 5.82818 5.84280 Alpha virt. eigenvalues -- 5.87218 5.89296 5.90047 5.93037 5.94431 Alpha virt. eigenvalues -- 5.98619 6.03809 6.05145 6.08773 6.13805 Alpha virt. eigenvalues -- 6.20714 6.24195 6.28167 6.31910 6.32051 Alpha virt. eigenvalues -- 6.38254 6.40635 6.43349 6.47097 6.48791 Alpha virt. eigenvalues -- 6.51288 6.53922 6.55600 6.56700 6.58350 Alpha virt. eigenvalues -- 6.61498 6.65330 6.67499 6.67950 6.69310 Alpha virt. eigenvalues -- 6.72988 6.74915 6.77695 6.78659 6.85027 Alpha virt. eigenvalues -- 6.87292 6.88295 6.93562 6.93915 6.97243 Alpha virt. eigenvalues -- 6.97785 6.99904 7.02625 7.05146 7.07749 Alpha virt. eigenvalues -- 7.08332 7.10336 7.14417 7.15881 7.20189 Alpha virt. eigenvalues -- 7.26139 7.30410 7.33238 7.38598 7.45278 Alpha virt. eigenvalues -- 7.49092 7.55937 7.58850 7.67476 7.76536 Alpha virt. eigenvalues -- 7.78192 7.94728 7.97009 8.16860 8.32864 Alpha virt. eigenvalues -- 8.43142 14.17452 14.80220 14.83302 15.55529 Alpha virt. eigenvalues -- 16.90519 17.39779 17.81487 18.67155 18.83305 Beta occ. eigenvalues -- -19.34352 -19.32892 -19.31220 -19.29188 -10.36714 Beta occ. eigenvalues -- -10.35507 -10.31157 -10.29677 -10.29157 -1.24399 Beta occ. eigenvalues -- -1.21046 -1.04449 -0.97552 -0.89219 -0.84565 Beta occ. eigenvalues -- -0.80743 -0.70109 -0.68803 -0.63455 -0.61139 Beta occ. eigenvalues -- -0.57935 -0.56928 -0.54728 -0.52719 -0.51866 Beta occ. eigenvalues -- -0.49940 -0.49412 -0.48663 -0.48484 -0.46553 Beta occ. eigenvalues -- -0.44327 -0.43471 -0.40933 -0.40739 -0.37562 Beta occ. eigenvalues -- -0.33270 Beta virt. eigenvalues -- -0.04153 0.03103 0.03505 0.03635 0.04481 Beta virt. eigenvalues -- 0.05130 0.05407 0.05858 0.06787 0.07227 Beta virt. eigenvalues -- 0.07612 0.08074 0.08401 0.10192 0.10417 Beta virt. eigenvalues -- 0.11058 0.11269 0.12209 0.12359 0.12702 Beta virt. eigenvalues -- 0.13235 0.13766 0.13975 0.14333 0.14812 Beta virt. eigenvalues -- 0.15334 0.15555 0.15684 0.16098 0.17137 Beta virt. eigenvalues -- 0.17985 0.18343 0.19038 0.19758 0.19991 Beta virt. eigenvalues -- 0.20487 0.21046 0.21487 0.22279 0.22564 Beta virt. eigenvalues -- 0.23177 0.23548 0.24089 0.24815 0.25134 Beta virt. eigenvalues -- 0.25378 0.25619 0.26851 0.27236 0.27485 Beta virt. eigenvalues -- 0.28375 0.28532 0.28733 0.29075 0.30513 Beta virt. eigenvalues -- 0.31091 0.31191 0.31976 0.32268 0.33045 Beta virt. eigenvalues -- 0.33831 0.33867 0.34129 0.35133 0.35445 Beta virt. eigenvalues -- 0.35628 0.36382 0.36895 0.37698 0.37805 Beta virt. eigenvalues -- 0.37960 0.38106 0.38347 0.39266 0.39949 Beta virt. eigenvalues -- 0.40110 0.40660 0.41024 0.41598 0.41760 Beta virt. eigenvalues -- 0.42208 0.42538 0.43174 0.43393 0.43866 Beta virt. eigenvalues -- 0.44565 0.45156 0.46142 0.46436 0.46792 Beta virt. eigenvalues -- 0.47122 0.47587 0.48021 0.48670 0.49202 Beta virt. eigenvalues -- 0.49797 0.49861 0.50356 0.50876 0.51786 Beta virt. eigenvalues -- 0.52396 0.52727 0.53243 0.54128 0.54539 Beta virt. eigenvalues -- 0.55540 0.55862 0.56532 0.56997 0.57639 Beta virt. eigenvalues -- 0.58352 0.58987 0.59252 0.59712 0.60851 Beta virt. eigenvalues -- 0.61797 0.62559 0.63376 0.63484 0.63881 Beta virt. eigenvalues -- 0.64737 0.65414 0.66025 0.67321 0.68271 Beta virt. eigenvalues -- 0.70047 0.70710 0.71290 0.71456 0.72682 Beta virt. eigenvalues -- 0.73101 0.73939 0.75478 0.75630 0.75967 Beta virt. eigenvalues -- 0.76983 0.77264 0.77607 0.79188 0.79424 Beta virt. eigenvalues -- 0.80285 0.80798 0.81672 0.82221 0.82330 Beta virt. eigenvalues -- 0.82729 0.83529 0.84488 0.84681 0.85117 Beta virt. eigenvalues -- 0.86195 0.86594 0.86912 0.88025 0.89207 Beta virt. eigenvalues -- 0.89663 0.89938 0.91152 0.91416 0.91537 Beta virt. eigenvalues -- 0.92361 0.92790 0.93626 0.94062 0.94397 Beta virt. eigenvalues -- 0.95294 0.96064 0.96766 0.96968 0.98094 Beta virt. eigenvalues -- 0.98413 0.98725 1.00046 1.00242 1.00730 Beta virt. eigenvalues -- 1.01574 1.01959 1.02278 1.02436 1.02937 Beta virt. eigenvalues -- 1.04398 1.04961 1.05418 1.06367 1.07094 Beta virt. eigenvalues -- 1.08055 1.08518 1.09498 1.09878 1.10459 Beta virt. eigenvalues -- 1.11558 1.11791 1.12502 1.13516 1.14567 Beta virt. eigenvalues -- 1.14966 1.15458 1.16294 1.17327 1.17514 Beta virt. eigenvalues -- 1.19013 1.19144 1.20179 1.21091 1.22325 Beta virt. eigenvalues -- 1.22504 1.22968 1.23611 1.24208 1.24715 Beta virt. eigenvalues -- 1.25453 1.26476 1.26789 1.27057 1.28338 Beta virt. eigenvalues -- 1.29616 1.30050 1.31481 1.32346 1.32790 Beta virt. eigenvalues -- 1.34242 1.35703 1.36167 1.36960 1.38279 Beta virt. eigenvalues -- 1.38586 1.39349 1.40849 1.41638 1.41932 Beta virt. eigenvalues -- 1.42951 1.43674 1.44457 1.45078 1.45948 Beta virt. eigenvalues -- 1.46876 1.47041 1.48253 1.48827 1.49641 Beta virt. eigenvalues -- 1.50178 1.51494 1.52076 1.53190 1.53876 Beta virt. eigenvalues -- 1.54061 1.55010 1.55646 1.55896 1.56979 Beta virt. eigenvalues -- 1.57398 1.57916 1.58517 1.58744 1.59393 Beta virt. eigenvalues -- 1.59641 1.60493 1.61529 1.62745 1.63428 Beta virt. eigenvalues -- 1.63597 1.64417 1.65447 1.65693 1.66778 Beta virt. eigenvalues -- 1.67767 1.68651 1.69430 1.70161 1.70821 Beta virt. eigenvalues -- 1.72095 1.73200 1.73796 1.74073 1.74273 Beta virt. eigenvalues -- 1.74903 1.76197 1.77375 1.78027 1.78318 Beta virt. eigenvalues -- 1.80033 1.80643 1.81189 1.82018 1.83673 Beta virt. eigenvalues -- 1.84147 1.84897 1.86437 1.87369 1.87580 Beta virt. eigenvalues -- 1.89114 1.89819 1.91604 1.92087 1.92235 Beta virt. eigenvalues -- 1.94924 1.96192 1.97549 1.98001 1.98607 Beta virt. eigenvalues -- 1.99573 2.00459 2.00583 2.02731 2.04347 Beta virt. eigenvalues -- 2.06428 2.07044 2.07598 2.08662 2.09200 Beta virt. eigenvalues -- 2.10387 2.10987 2.11162 2.13040 2.14057 Beta virt. eigenvalues -- 2.15218 2.15661 2.17007 2.17927 2.19652 Beta virt. eigenvalues -- 2.19963 2.21404 2.21954 2.24398 2.25549 Beta virt. eigenvalues -- 2.26255 2.27827 2.29392 2.30812 2.31893 Beta virt. eigenvalues -- 2.34085 2.34435 2.36275 2.37061 2.38060 Beta virt. eigenvalues -- 2.40095 2.41187 2.43082 2.43136 2.44547 Beta virt. eigenvalues -- 2.46527 2.46992 2.49066 2.49580 2.50874 Beta virt. eigenvalues -- 2.53952 2.55253 2.55516 2.57788 2.58780 Beta virt. eigenvalues -- 2.61230 2.62396 2.63366 2.64796 2.65423 Beta virt. eigenvalues -- 2.67341 2.69920 2.71358 2.71910 2.74938 Beta virt. eigenvalues -- 2.76023 2.77162 2.79785 2.80748 2.81948 Beta virt. eigenvalues -- 2.82789 2.85439 2.87070 2.88320 2.89413 Beta virt. eigenvalues -- 2.91721 2.93769 2.95124 2.98017 3.01017 Beta virt. eigenvalues -- 3.02307 3.03381 3.06219 3.08942 3.10850 Beta virt. eigenvalues -- 3.11786 3.14696 3.14814 3.17616 3.19655 Beta virt. eigenvalues -- 3.20449 3.22762 3.23874 3.24708 3.27648 Beta virt. eigenvalues -- 3.29492 3.30830 3.31677 3.32015 3.33548 Beta virt. eigenvalues -- 3.34839 3.36309 3.37151 3.40780 3.41691 Beta virt. eigenvalues -- 3.43427 3.44272 3.44762 3.46012 3.47813 Beta virt. eigenvalues -- 3.48698 3.48996 3.50402 3.51100 3.52628 Beta virt. eigenvalues -- 3.52929 3.55391 3.56306 3.57166 3.58871 Beta virt. eigenvalues -- 3.60144 3.61857 3.63190 3.64496 3.66153 Beta virt. eigenvalues -- 3.67630 3.68626 3.69289 3.69895 3.71543 Beta virt. eigenvalues -- 3.72209 3.73785 3.75130 3.75861 3.76869 Beta virt. eigenvalues -- 3.79587 3.81623 3.82260 3.83069 3.84203 Beta virt. eigenvalues -- 3.86418 3.88006 3.90027 3.90958 3.91838 Beta virt. eigenvalues -- 3.93309 3.94638 3.96299 3.98401 3.99288 Beta virt. eigenvalues -- 4.00134 4.01294 4.01868 4.04478 4.05092 Beta virt. eigenvalues -- 4.06337 4.06908 4.07452 4.08838 4.09994 Beta virt. eigenvalues -- 4.10433 4.12752 4.14159 4.15809 4.18030 Beta virt. eigenvalues -- 4.18548 4.19158 4.21129 4.22160 4.22730 Beta virt. eigenvalues -- 4.25991 4.27660 4.29101 4.30773 4.31722 Beta virt. eigenvalues -- 4.32413 4.33649 4.36012 4.37180 4.38050 Beta virt. eigenvalues -- 4.40331 4.42993 4.45079 4.45573 4.46900 Beta virt. eigenvalues -- 4.47398 4.49420 4.52140 4.52871 4.53652 Beta virt. eigenvalues -- 4.55321 4.56676 4.57292 4.59842 4.60154 Beta virt. eigenvalues -- 4.60643 4.61603 4.63442 4.64493 4.66684 Beta virt. eigenvalues -- 4.68514 4.70326 4.72319 4.74178 4.75203 Beta virt. eigenvalues -- 4.76377 4.77788 4.79765 4.81858 4.83269 Beta virt. eigenvalues -- 4.85847 4.89237 4.91830 4.92857 4.94745 Beta virt. eigenvalues -- 4.95770 4.96795 4.98248 4.99623 5.00497 Beta virt. eigenvalues -- 5.02891 5.03620 5.05467 5.06789 5.08044 Beta virt. eigenvalues -- 5.09283 5.10159 5.11701 5.13485 5.15001 Beta virt. eigenvalues -- 5.16915 5.19100 5.20375 5.21974 5.23527 Beta virt. eigenvalues -- 5.24085 5.25028 5.26085 5.31106 5.33800 Beta virt. eigenvalues -- 5.35673 5.36955 5.37386 5.40857 5.42389 Beta virt. eigenvalues -- 5.43030 5.45309 5.48808 5.51698 5.53204 Beta virt. eigenvalues -- 5.53985 5.58261 5.59713 5.61324 5.65530 Beta virt. eigenvalues -- 5.67625 5.72451 5.75914 5.79949 5.82968 Beta virt. eigenvalues -- 5.84469 5.87422 5.89400 5.90235 5.93154 Beta virt. eigenvalues -- 5.94708 5.98824 6.03944 6.05503 6.09005 Beta virt. eigenvalues -- 6.14107 6.20963 6.24615 6.28871 6.32338 Beta virt. eigenvalues -- 6.32950 6.38453 6.40904 6.43547 6.47272 Beta virt. eigenvalues -- 6.49378 6.51379 6.54260 6.55939 6.57191 Beta virt. eigenvalues -- 6.58849 6.61949 6.65642 6.67848 6.68808 Beta virt. eigenvalues -- 6.70340 6.73461 6.75349 6.78045 6.79001 Beta virt. eigenvalues -- 6.85369 6.87495 6.89632 6.93790 6.94402 Beta virt. eigenvalues -- 6.97699 6.98074 7.00518 7.03831 7.05655 Beta virt. eigenvalues -- 7.08278 7.09763 7.10963 7.15363 7.16410 Beta virt. eigenvalues -- 7.21207 7.27912 7.30922 7.34279 7.39776 Beta virt. eigenvalues -- 7.45769 7.50336 7.57049 7.59905 7.67784 Beta virt. eigenvalues -- 7.76954 7.79424 7.96441 7.98698 8.17011 Beta virt. eigenvalues -- 8.33060 8.43601 14.18691 14.80406 14.83533 Beta virt. eigenvalues -- 15.55745 16.91074 17.39835 17.81613 18.67373 Beta virt. eigenvalues -- 18.83657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.395994 0.404442 0.402436 0.429576 -0.511615 -0.066398 2 H 0.404442 0.357539 0.001259 -0.002056 -0.044851 0.002823 3 H 0.402436 0.001259 0.357297 0.005150 0.023715 -0.011803 4 H 0.429576 -0.002056 0.005150 0.359204 -0.069483 -0.018129 5 C -0.511615 -0.044851 0.023715 -0.069483 6.227804 0.147840 6 H -0.066398 0.002823 -0.011803 -0.018129 0.147840 0.556880 7 C 0.031521 -0.003040 -0.016716 0.003965 -0.316926 -0.065990 8 H -0.045489 0.003683 -0.001431 -0.006901 -0.008327 0.025056 9 C -0.029332 0.003647 0.004057 -0.008292 0.131242 0.011547 10 H 0.004454 0.000623 0.000620 -0.000346 0.006501 0.002816 11 C 0.000184 -0.000122 0.001108 0.000538 -0.054253 -0.010717 12 H 0.000115 -0.000143 -0.000137 0.000136 0.000590 -0.000764 13 H -0.000007 -0.000006 0.000186 -0.000007 -0.000519 -0.001259 14 H -0.000516 0.000097 0.000585 -0.000314 0.001916 -0.000557 15 O 0.069344 -0.003144 -0.006560 0.015244 -0.272242 -0.003472 16 O 0.035702 -0.001436 0.003345 -0.016283 -0.141176 0.012462 17 H -0.011148 0.000654 -0.001266 -0.001589 -0.000675 0.020667 18 H -0.014005 -0.001654 -0.009839 0.005068 0.000380 0.003540 19 O -0.011160 -0.000817 -0.001772 0.000428 0.056104 0.029131 20 O -0.006565 -0.000806 -0.003250 0.000154 -0.187873 0.000068 7 8 9 10 11 12 1 C 0.031521 -0.045489 -0.029332 0.004454 0.000184 0.000115 2 H -0.003040 0.003683 0.003647 0.000623 -0.000122 -0.000143 3 H -0.016716 -0.001431 0.004057 0.000620 0.001108 -0.000137 4 H 0.003965 -0.006901 -0.008292 -0.000346 0.000538 0.000136 5 C -0.316926 -0.008327 0.131242 0.006501 -0.054253 0.000590 6 H -0.065990 0.025056 0.011547 0.002816 -0.010717 -0.000764 7 C 6.248407 0.265343 -0.159418 -0.032435 0.139546 0.009685 8 H 0.265343 0.506578 0.032378 -0.015375 0.012167 -0.010614 9 C -0.159418 0.032378 5.641570 0.428019 -0.385283 -0.002481 10 H -0.032435 -0.015375 0.428019 0.460842 -0.120277 -0.002508 11 C 0.139546 0.012167 -0.385283 -0.120277 6.280439 0.388604 12 H 0.009685 -0.010614 -0.002481 -0.002508 0.388604 0.352769 13 H 0.000844 0.000768 -0.064588 -0.011155 0.450422 -0.003290 14 H -0.014265 0.009192 -0.022622 -0.005647 0.410963 -0.005385 15 O 0.081934 0.008514 0.000194 -0.005140 -0.002542 -0.000302 16 O 0.000449 -0.009405 -0.008566 -0.001297 0.001712 0.000181 17 H -0.003108 -0.000061 0.002967 0.000836 -0.000204 -0.000055 18 H 0.380120 -0.060197 -0.027743 0.009896 -0.054181 0.002060 19 O 0.057651 -0.000216 -0.126755 -0.089727 0.051261 -0.007523 20 O 0.053836 -0.007543 -0.043191 0.039867 -0.012779 0.001698 13 14 15 16 17 18 1 C -0.000007 -0.000516 0.069344 0.035702 -0.011148 -0.014005 2 H -0.000006 0.000097 -0.003144 -0.001436 0.000654 -0.001654 3 H 0.000186 0.000585 -0.006560 0.003345 -0.001266 -0.009839 4 H -0.000007 -0.000314 0.015244 -0.016283 -0.001589 0.005068 5 C -0.000519 0.001916 -0.272242 -0.141176 -0.000675 0.000380 6 H -0.001259 -0.000557 -0.003472 0.012462 0.020667 0.003540 7 C 0.000844 -0.014265 0.081934 0.000449 -0.003108 0.380120 8 H 0.000768 0.009192 0.008514 -0.009405 -0.000061 -0.060197 9 C -0.064588 -0.022622 0.000194 -0.008566 0.002967 -0.027743 10 H -0.011155 -0.005647 -0.005140 -0.001297 0.000836 0.009896 11 C 0.450422 0.410963 -0.002542 0.001712 -0.000204 -0.054181 12 H -0.003290 -0.005385 -0.000302 0.000181 -0.000055 0.002060 13 H 0.375876 -0.005194 -0.000682 0.000083 -0.000031 -0.000299 14 H -0.005194 0.405335 0.000420 -0.000003 0.000038 -0.032245 15 O -0.000682 0.000420 8.761724 -0.131604 0.022300 -0.008853 16 O 0.000083 -0.000003 -0.131604 8.388128 0.205268 -0.000940 17 H -0.000031 0.000038 0.022300 0.205268 0.554228 0.000598 18 H -0.000299 -0.032245 -0.008853 -0.000940 0.000598 0.522707 19 O 0.012523 0.016684 0.003746 -0.000901 -0.000463 0.015069 20 O -0.001641 -0.003261 0.006854 0.001958 0.005154 -0.001331 19 20 1 C -0.011160 -0.006565 2 H -0.000817 -0.000806 3 H -0.001772 -0.003250 4 H 0.000428 0.000154 5 C 0.056104 -0.187873 6 H 0.029131 0.000068 7 C 0.057651 0.053836 8 H -0.000216 -0.007543 9 C -0.126755 -0.043191 10 H -0.089727 0.039867 11 C 0.051261 -0.012779 12 H -0.007523 0.001698 13 H 0.012523 -0.001641 14 H 0.016684 -0.003261 15 O 0.003746 0.006854 16 O -0.000901 0.001958 17 H -0.000463 0.005154 18 H 0.015069 -0.001331 19 O 8.668754 -0.195526 20 O -0.195526 8.888934 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005288 0.013341 -0.003205 -0.005701 0.014287 0.010530 2 H 0.013341 0.014258 -0.000818 -0.002735 -0.004740 -0.000345 3 H -0.003205 -0.000818 0.001510 0.002405 -0.004460 0.000293 4 H -0.005701 -0.002735 0.002405 0.005711 0.000264 0.000425 5 C 0.014287 -0.004740 -0.004460 0.000264 0.805775 0.005657 6 H 0.010530 -0.000345 0.000293 0.000425 0.005657 -0.089914 7 C 0.006925 0.000654 0.002227 0.000125 -0.108424 0.004611 8 H 0.004673 0.000392 -0.000142 0.000061 0.002850 -0.002496 9 C 0.005296 0.000359 0.000031 0.000577 0.037300 -0.009041 10 H -0.000418 -0.000004 -0.000110 0.000023 -0.008849 -0.001325 11 C -0.000320 -0.000241 -0.000003 0.000132 -0.011868 0.001291 12 H -0.000113 0.000007 0.000038 -0.000014 0.000702 -0.000289 13 H -0.000009 -0.000014 -0.000023 0.000013 -0.000666 0.000154 14 H 0.000060 -0.000040 -0.000051 0.000034 -0.001055 0.000022 15 O -0.003825 0.001284 0.000349 -0.001528 -0.053239 0.006250 16 O -0.000489 -0.001040 0.000276 0.001719 -0.013425 0.000464 17 H 0.000073 -0.000009 0.000009 0.000000 0.002858 -0.000434 18 H -0.000318 0.000138 0.000676 -0.000187 -0.009494 0.002599 19 O 0.000417 0.000261 -0.000237 -0.000422 0.036516 -0.002157 20 O -0.003814 -0.000353 0.000716 0.000486 -0.145575 -0.027411 7 8 9 10 11 12 1 C 0.006925 0.004673 0.005296 -0.000418 -0.000320 -0.000113 2 H 0.000654 0.000392 0.000359 -0.000004 -0.000241 0.000007 3 H 0.002227 -0.000142 0.000031 -0.000110 -0.000003 0.000038 4 H 0.000125 0.000061 0.000577 0.000023 0.000132 -0.000014 5 C -0.108424 0.002850 0.037300 -0.008849 -0.011868 0.000702 6 H 0.004611 -0.002496 -0.009041 -0.001325 0.001291 -0.000289 7 C 0.025605 0.000820 -0.023828 0.009515 0.006747 -0.001930 8 H 0.000820 0.007311 0.003461 0.000150 -0.003805 0.000719 9 C -0.023828 0.003461 0.090597 -0.004619 -0.027243 0.007032 10 H 0.009515 0.000150 -0.004619 0.000799 0.001231 0.000154 11 C 0.006747 -0.003805 -0.027243 0.001231 0.016138 -0.005067 12 H -0.001930 0.000719 0.007032 0.000154 -0.005067 0.000685 13 H 0.001528 -0.000215 -0.007404 0.000023 0.004246 -0.000947 14 H 0.000880 -0.000498 -0.002098 0.000157 -0.000247 0.000180 15 O 0.016735 -0.000257 -0.006605 0.002243 0.001708 -0.000099 16 O 0.000581 -0.000053 -0.000853 0.000135 0.000289 -0.000009 17 H 0.000092 -0.000062 0.000049 0.000000 0.000006 0.000005 18 H 0.005001 0.002729 -0.006186 0.000240 0.003688 -0.000673 19 O -0.011072 0.000424 -0.013312 -0.002526 0.004315 -0.000547 20 O 0.036990 -0.000123 -0.013431 0.004699 0.005619 -0.000166 13 14 15 16 17 18 1 C -0.000009 0.000060 -0.003825 -0.000489 0.000073 -0.000318 2 H -0.000014 -0.000040 0.001284 -0.001040 -0.000009 0.000138 3 H -0.000023 -0.000051 0.000349 0.000276 0.000009 0.000676 4 H 0.000013 0.000034 -0.001528 0.001719 0.000000 -0.000187 5 C -0.000666 -0.001055 -0.053239 -0.013425 0.002858 -0.009494 6 H 0.000154 0.000022 0.006250 0.000464 -0.000434 0.002599 7 C 0.001528 0.000880 0.016735 0.000581 0.000092 0.005001 8 H -0.000215 -0.000498 -0.000257 -0.000053 -0.000062 0.002729 9 C -0.007404 -0.002098 -0.006605 -0.000853 0.000049 -0.006186 10 H 0.000023 0.000157 0.002243 0.000135 0.000000 0.000240 11 C 0.004246 -0.000247 0.001708 0.000289 0.000006 0.003688 12 H -0.000947 0.000180 -0.000099 -0.000009 0.000005 -0.000673 13 H 0.000990 -0.000193 0.000074 0.000010 -0.000003 0.000446 14 H -0.000193 0.000773 0.000094 0.000034 -0.000005 0.000325 15 O 0.000074 0.000094 0.108269 -0.009259 0.000900 0.000591 16 O 0.000010 0.000034 -0.009259 0.019221 -0.001144 0.000027 17 H -0.000003 -0.000005 0.000900 -0.001144 0.000877 -0.000012 18 H 0.000446 0.000325 0.000591 0.000027 -0.000012 -0.002768 19 O 0.001670 -0.000170 -0.001208 -0.000805 0.000203 -0.001178 20 O 0.000194 0.000596 0.008320 0.003260 -0.000855 0.002489 19 20 1 C 0.000417 -0.003814 2 H 0.000261 -0.000353 3 H -0.000237 0.000716 4 H -0.000422 0.000486 5 C 0.036516 -0.145575 6 H -0.002157 -0.027411 7 C -0.011072 0.036990 8 H 0.000424 -0.000123 9 C -0.013312 -0.013431 10 H -0.002526 0.004699 11 C 0.004315 0.005619 12 H -0.000547 -0.000166 13 H 0.001670 0.000194 14 H -0.000170 0.000596 15 O -0.001208 0.008320 16 O -0.000805 0.003260 17 H 0.000203 -0.000855 18 H -0.001178 0.002489 19 O 0.073531 -0.035906 20 O -0.035906 0.533149 Mulliken charges and spin densities: 1 2 1 C -1.077532 0.032102 2 H 0.283306 0.020355 3 H 0.253019 -0.000518 4 H 0.303936 0.001386 5 C 1.011849 0.544416 6 H 0.366257 -0.101117 7 C -0.661403 -0.026217 8 H 0.301878 0.015940 9 C 0.622647 0.030083 10 H 0.329434 0.001518 11 C -1.096586 -0.003385 12 H 0.277365 -0.000331 13 H 0.247977 -0.000128 14 H 0.244778 -0.001202 15 O -0.535734 0.070797 16 O -0.337680 -0.001061 17 H 0.205890 0.002546 18 H 0.271848 -0.001866 19 O -0.476490 0.047796 20 O -0.534759 0.368884 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.237271 0.053325 5 C 1.011849 0.544416 7 C -0.087677 -0.012142 9 C 0.952081 0.031601 11 C -0.326466 -0.005046 15 O -0.535734 0.070797 16 O -0.131790 0.001486 19 O -0.476490 0.047796 20 O -0.168502 0.267768 APT charges: 1 1 C -2.202754 2 H 0.733605 3 H 0.524583 4 H 0.731971 5 C 0.687150 6 H 0.365817 7 C -1.438030 8 H 0.633843 9 C 0.633070 10 H 0.574528 11 C -2.729592 12 H 0.683514 13 H 0.803042 14 H 0.644971 15 O -0.168769 16 O -0.860208 17 H 0.632455 18 H 0.636361 19 O -0.416894 20 O -0.468663 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.212596 5 C 0.687150 7 C -0.167825 9 C 1.207598 11 C -0.598065 15 O -0.168769 16 O -0.227753 19 O -0.416894 20 O -0.102846 Electronic spatial extent (au): = 1400.3948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1547 Y= -2.1430 Z= -0.9595 Tot= 2.3531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1765 YY= -54.1736 ZZ= -55.3840 XY= -5.1510 XZ= -4.5969 YZ= -5.0791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2652 YY= 0.7378 ZZ= -0.4726 XY= -5.1510 XZ= -4.5969 YZ= -5.0791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3306 YYY= 8.0809 ZZZ= -2.7246 XYY= -14.5334 XXY= 6.4906 XXZ= -1.1404 XZZ= -3.6487 YZZ= 2.3732 YYZ= -9.1438 XYZ= 3.2583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1157.2280 YYYY= -351.0425 ZZZZ= -267.5866 XXXY= -14.9996 XXXZ= -4.5712 YYYX= -18.8754 YYYZ= -9.8871 ZZZX= 13.3213 ZZZY= -4.4002 XXYY= -227.6866 XXZZ= -236.6075 YYZZ= -98.3908 XXYZ= -15.2839 YYXZ= 13.5921 ZZXY= -10.6620 N-N= 5.044370134288D+02 E-N=-2.175681595660D+03 KE= 4.946427375156D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.440 0.084 99.396 2.389 3.400 85.371 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01496 16.81723 6.00080 5.60962 2 H(1) 0.01486 66.42245 23.70118 22.15614 3 H(1) 0.00081 3.61348 1.28938 1.20533 4 H(1) 0.00183 8.18740 2.92147 2.73102 5 C(13) 0.09694 108.97641 38.88549 36.35062 6 H(1) -0.01949 -87.12785 -31.08938 -29.06272 7 C(13) 0.00240 2.70018 0.96349 0.90068 8 H(1) 0.01292 57.74722 20.60564 19.26240 9 C(13) 0.00047 0.53331 0.19030 0.17789 10 H(1) 0.00045 2.02937 0.72413 0.67692 11 C(13) -0.00178 -2.00641 -0.71594 -0.66927 12 H(1) -0.00016 -0.70214 -0.25054 -0.23421 13 H(1) 0.00004 0.18593 0.06634 0.06202 14 H(1) 0.00003 0.12946 0.04619 0.04318 15 O(17) 0.01523 -9.23245 -3.29437 -3.07961 16 O(17) 0.02451 -14.85693 -5.30132 -4.95574 17 H(1) 0.00079 3.51666 1.25483 1.17303 18 H(1) 0.00000 0.01490 0.00532 0.00497 19 O(17) 0.01630 -9.88315 -3.52655 -3.29666 20 O(17) 0.03863 -23.41725 -8.35586 -7.81115 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000315 0.007610 -0.007296 2 Atom -0.003196 0.005205 -0.002009 3 Atom -0.007807 -0.002467 0.010274 4 Atom 0.009564 -0.006582 -0.002982 5 Atom -0.282025 0.511522 -0.229497 6 Atom -0.014431 0.109992 -0.095561 7 Atom -0.007056 0.020218 -0.013162 8 Atom -0.001199 0.000727 0.000472 9 Atom 0.007695 0.015682 -0.023378 10 Atom -0.000139 -0.004484 0.004623 11 Atom 0.002436 -0.000548 -0.001888 12 Atom 0.001822 -0.000728 -0.001093 13 Atom 0.002983 -0.001621 -0.001362 14 Atom 0.002685 -0.000324 -0.002360 15 Atom 0.112270 0.085673 -0.197943 16 Atom -0.024668 0.034813 -0.010145 17 Atom 0.001053 0.001180 -0.002234 18 Atom 0.001883 0.004245 -0.006128 19 Atom 0.034501 0.069128 -0.103629 20 Atom -0.010816 0.860084 -0.849268 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.029559 -0.022172 -0.025800 2 Atom 0.006198 -0.003156 -0.000820 3 Atom 0.002660 -0.002269 -0.008318 4 Atom 0.002166 -0.009644 -0.000377 5 Atom 0.213412 0.079127 0.318958 6 Atom 0.136187 0.030318 0.055988 7 Atom -0.003872 -0.003186 0.008408 8 Atom -0.005141 -0.002925 0.004897 9 Atom 0.024846 -0.004126 0.005914 10 Atom 0.001032 -0.005504 0.000818 11 Atom -0.002111 -0.001625 0.001364 12 Atom -0.001415 -0.001740 0.001029 13 Atom -0.000880 -0.001739 0.000603 14 Atom -0.002302 0.000095 0.000233 15 Atom 0.330955 0.116258 0.125204 16 Atom -0.027059 -0.004888 0.008863 17 Atom -0.004803 0.004122 -0.003174 18 Atom -0.007480 0.002682 -0.001500 19 Atom 0.262092 -0.108360 -0.079916 20 Atom 1.176654 -0.029441 -0.061014 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0267 -3.583 -1.278 -1.195 -0.0470 0.6259 0.7785 1 C(13) Bbb -0.0260 -3.495 -1.247 -1.166 0.8193 -0.4217 0.3886 Bcc 0.0527 7.078 2.526 2.361 0.5715 0.6561 -0.4930 Baa -0.0076 -4.044 -1.443 -1.349 0.8291 -0.3754 0.4145 2 H(1) Bbb -0.0014 -0.731 -0.261 -0.244 -0.2757 0.3704 0.8870 Bcc 0.0090 4.775 1.704 1.593 0.4865 0.8496 -0.2036 Baa -0.0090 -4.816 -1.718 -1.606 0.8652 -0.4894 -0.1092 3 H(1) Bbb -0.0058 -3.102 -1.107 -1.035 0.4813 0.7491 0.4552 Bcc 0.0148 7.917 2.825 2.641 -0.1410 -0.4464 0.8836 Baa -0.0085 -4.534 -1.618 -1.512 0.4712 -0.3756 0.7981 4 H(1) Bbb -0.0065 -3.468 -1.237 -1.157 0.1005 0.9218 0.3745 Bcc 0.0150 8.002 2.855 2.669 0.8763 0.0962 -0.4721 Baa -0.3479 -46.682 -16.657 -15.571 0.0058 -0.3492 0.9370 5 C(13) Bbb -0.3357 -45.045 -16.073 -15.025 0.9733 -0.2130 -0.0854 Bcc 0.6836 91.726 32.730 30.597 0.2294 0.9125 0.3387 Baa -0.1111 -59.277 -21.152 -19.773 0.2847 -0.3964 0.8728 6 H(1) Bbb -0.0996 -53.127 -18.957 -17.721 0.8009 -0.4019 -0.4438 Bcc 0.2107 112.404 40.108 37.494 0.5267 0.8254 0.2031 Baa -0.0158 -2.114 -0.754 -0.705 0.2605 -0.1931 0.9460 7 C(13) Bbb -0.0071 -0.958 -0.342 -0.320 0.9538 0.2030 -0.2213 Bcc 0.0229 3.073 1.096 1.025 -0.1493 0.9600 0.2370 Baa -0.0057 -3.045 -1.086 -1.016 0.6472 0.7161 -0.2613 8 H(1) Bbb -0.0031 -1.663 -0.593 -0.555 0.5741 -0.2324 0.7851 Bcc 0.0088 4.708 1.680 1.570 -0.5015 0.6581 0.5616 Baa -0.0270 -3.626 -1.294 -1.210 0.3319 -0.3162 0.8887 9 C(13) Bbb -0.0099 -1.327 -0.473 -0.443 0.6883 -0.5630 -0.4574 Bcc 0.0369 4.953 1.767 1.652 0.6450 0.7635 0.0308 Baa -0.0055 -2.924 -1.044 -0.975 -0.5019 0.7962 -0.3379 10 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 0.6690 0.6050 0.4318 Bcc 0.0082 4.396 1.569 1.467 -0.5482 0.0093 0.8363 Baa -0.0028 -0.371 -0.132 -0.124 0.0902 -0.4587 0.8840 11 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.5524 0.7616 0.3388 Bcc 0.0042 0.568 0.203 0.189 0.8287 -0.4577 -0.3221 Baa -0.0021 -1.101 -0.393 -0.367 0.2385 -0.4213 0.8750 12 H(1) Bbb -0.0013 -0.691 -0.247 -0.231 0.5138 0.8193 0.2544 Bcc 0.0034 1.792 0.640 0.598 0.8241 -0.3889 -0.4119 Baa -0.0022 -1.163 -0.415 -0.388 0.1646 -0.5927 0.7884 13 H(1) Bbb -0.0016 -0.859 -0.307 -0.287 0.3456 0.7833 0.5167 Bcc 0.0038 2.022 0.721 0.674 0.9238 -0.1874 -0.3338 Baa -0.0024 -1.298 -0.463 -0.433 -0.1287 -0.2466 0.9605 14 H(1) Bbb -0.0015 -0.799 -0.285 -0.267 0.4584 0.8441 0.2782 Bcc 0.0039 2.097 0.748 0.700 0.8794 -0.4761 -0.0044 Baa -0.2472 17.890 6.384 5.967 0.2208 -0.5279 0.8201 15 O(17) Bbb -0.2263 16.375 5.843 5.462 0.6827 -0.5169 -0.5165 Bcc 0.4735 -34.265 -12.226 -11.429 0.6966 0.6739 0.2463 Baa -0.0352 2.548 0.909 0.850 0.9337 0.3536 0.0571 16 O(17) Bbb -0.0118 0.856 0.305 0.285 0.0087 -0.1818 0.9833 Bcc 0.0470 -3.404 -1.215 -1.135 -0.3580 0.9176 0.1728 Baa -0.0050 -2.684 -0.958 -0.895 -0.5755 -0.0274 0.8174 17 H(1) Bbb -0.0034 -1.810 -0.646 -0.604 0.4966 0.7824 0.3759 Bcc 0.0084 4.494 1.604 1.499 0.6498 -0.6222 0.4366 Baa -0.0070 -3.759 -1.341 -1.254 -0.3875 -0.1356 0.9118 18 H(1) Bbb -0.0041 -2.175 -0.776 -0.725 0.6545 0.6561 0.3757 Bcc 0.0111 5.934 2.117 1.979 -0.6492 0.7424 -0.1655 Baa -0.2182 15.788 5.634 5.266 0.7462 -0.6009 0.2866 19 O(17) Bbb -0.1348 9.751 3.480 3.253 -0.0308 0.3988 0.9165 Bcc 0.3530 -25.540 -9.113 -8.519 0.6651 0.6927 -0.2791 Baa -0.8555 61.905 22.089 20.649 -0.3034 0.2409 0.9219 20 O(17) Bbb -0.8255 59.734 21.315 19.925 0.7628 -0.5185 0.3865 Bcc 1.6810 -121.639 -43.404 -40.575 0.5711 0.8205 -0.0264 --------------------------------------------------------------------------------- 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 0.000573411 0.000300925 0.000023827 2 1 0.001629462 0.004200577 0.000601264 3 1 -0.001406186 0.000594650 -0.003726655 4 1 0.003475533 -0.001540652 -0.000764880 5 6 -0.002262467 -0.003658430 -0.008169372 6 1 0.007817137 0.008809563 0.000884408 7 6 0.000291949 0.000913035 0.000823738 8 1 -0.000290784 0.002797318 0.003156830 9 6 -0.001088060 0.003491082 0.006283764 10 1 0.000591304 -0.002075326 0.002389814 11 6 -0.001183969 0.000083628 -0.000292177 12 1 -0.000582733 0.002556077 0.003029909 13 1 -0.003102892 -0.002625234 0.000682509 14 1 -0.001622482 0.001865945 -0.002920699 15 8 -0.009417426 0.007662202 0.010243126 16 8 0.018100854 0.000432957 -0.005906949 17 1 -0.003321839 -0.010758495 0.004344303 18 1 -0.000894431 0.002493011 -0.002625121 19 8 -0.012902811 0.001557462 -0.006832598 20 8 0.005596429 -0.017100296 -0.001225041 ------------------------------------------------------------------- Cartesian Forces: Max 0.018100854 RMS 0.005360947 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018045179 RMS 0.004088440 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 --- -0.18805 0.00195 0.00249 0.00277 0.00529 Eigenvalues --- 0.01119 0.01779 0.02631 0.03448 0.03708 Eigenvalues --- 0.03940 0.04332 0.04417 0.04485 0.05605 Eigenvalues --- 0.05626 0.05881 0.07113 0.07387 0.10576 Eigenvalues --- 0.11392 0.12042 0.12289 0.12932 0.13922 Eigenvalues --- 0.14589 0.14989 0.16364 0.17135 0.18534 Eigenvalues --- 0.19254 0.21838 0.23852 0.24459 0.25959 Eigenvalues --- 0.27330 0.27746 0.29087 0.30633 0.31522 Eigenvalues --- 0.32092 0.32342 0.32982 0.33076 0.33172 Eigenvalues --- 0.33302 0.33553 0.33823 0.34197 0.41406 Eigenvalues --- 0.47960 0.62248 0.71054 1.53616 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 0.94498 -0.15676 -0.09718 -0.09410 0.08626 D13 A30 D9 D17 A21 1 0.06381 -0.05910 -0.05358 -0.05151 0.05002 RFO step: Lambda0=4.766646019D-04 Lambda=-4.44737466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04364122 RMS(Int)= 0.00162813 Iteration 2 RMS(Cart)= 0.00173313 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00001164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08054 -0.00446 0.00000 -0.01360 -0.01360 2.06694 R2 2.06851 -0.00397 0.00000 -0.01136 -0.01136 2.05715 R3 2.06423 -0.00384 0.00000 -0.01092 -0.01092 2.05330 R4 2.85672 -0.00669 0.00000 -0.01498 -0.01498 2.84174 R5 2.87146 -0.00839 0.00000 -0.02561 -0.02561 2.84586 R6 2.64453 -0.01050 0.00000 -0.01597 -0.01597 2.62856 R7 2.26012 -0.01180 0.00000 0.03833 0.03833 2.29845 R8 2.07849 -0.00417 0.00000 -0.01247 -0.01247 2.06602 R9 2.92682 -0.00726 0.00000 -0.01940 -0.01940 2.90742 R10 2.07113 -0.00369 0.00000 -0.01100 -0.01100 2.06013 R11 2.07429 -0.00318 0.00000 -0.00803 -0.00803 2.06627 R12 2.87663 -0.00674 0.00000 -0.02014 -0.02014 2.85649 R13 2.71142 -0.00980 0.00000 -0.02973 -0.02973 2.68168 R14 2.07062 -0.00398 0.00000 -0.01198 -0.01198 2.05864 R15 2.06816 -0.00409 0.00000 -0.01165 -0.01165 2.05651 R16 2.07089 -0.00377 0.00000 -0.01072 -0.01072 2.06017 R17 2.75482 -0.01805 0.00000 -0.07287 -0.07287 2.68195 R18 1.84551 -0.01203 0.00000 -0.02409 -0.02409 1.82142 R19 2.68905 -0.01577 0.00000 -0.06994 -0.06994 2.61912 A1 1.89207 0.00078 0.00000 0.00322 0.00321 1.89528 A2 1.89081 0.00083 0.00000 0.00502 0.00502 1.89583 A3 1.92309 -0.00102 0.00000 -0.00300 -0.00300 1.92009 A4 1.89936 0.00056 0.00000 0.00124 0.00123 1.90059 A5 1.91902 -0.00072 0.00000 -0.00485 -0.00486 1.91416 A6 1.93855 -0.00037 0.00000 -0.00133 -0.00133 1.93722 A7 2.07996 -0.00038 0.00000 -0.00743 -0.00743 2.07253 A8 2.02361 0.00046 0.00000 0.00046 0.00047 2.02408 A9 1.86611 0.00036 0.00000 0.00649 0.00649 1.87261 A10 1.92137 0.00007 0.00000 -0.00095 -0.00099 1.92038 A11 1.95844 -0.00238 0.00000 -0.01275 -0.01276 1.94568 A12 1.89785 0.00107 0.00000 0.00839 0.00838 1.90623 A13 1.90443 0.00107 0.00000 0.00093 0.00090 1.90533 A14 1.88248 -0.00002 0.00000 0.00501 0.00500 1.88748 A15 1.89759 0.00027 0.00000 0.00008 0.00010 1.89769 A16 1.91386 0.00010 0.00000 -0.00458 -0.00459 1.90927 A17 1.97535 -0.00126 0.00000 -0.00529 -0.00529 1.97006 A18 1.88648 0.00074 0.00000 -0.00309 -0.00307 1.88342 A19 1.93882 0.00046 0.00000 0.00070 0.00065 1.93947 A20 1.88615 0.00008 0.00000 0.00457 0.00454 1.89069 A21 1.85967 -0.00006 0.00000 0.00845 0.00844 1.86811 A22 1.92009 -0.00036 0.00000 -0.00232 -0.00233 1.91776 A23 1.92870 -0.00046 0.00000 0.00132 0.00132 1.93002 A24 1.93558 -0.00078 0.00000 -0.00500 -0.00501 1.93057 A25 1.89270 0.00050 0.00000 0.00249 0.00249 1.89519 A26 1.89233 0.00050 0.00000 0.00087 0.00086 1.89319 A27 1.89341 0.00066 0.00000 0.00286 0.00286 1.89627 A28 1.91599 -0.00362 0.00000 -0.00004 -0.00004 1.91595 A29 1.74471 -0.00110 0.00000 0.01952 0.01952 1.76423 A30 1.88731 -0.00066 0.00000 0.00581 0.00581 1.89312 A31 1.74928 0.00001 0.00000 0.00607 0.00607 1.75535 D1 -1.08097 -0.00028 0.00000 -0.00161 -0.00162 -1.08258 D2 1.18732 0.00039 0.00000 0.00104 0.00104 1.18836 D3 1.00350 -0.00040 0.00000 -0.00255 -0.00255 1.00095 D4 -3.01140 0.00027 0.00000 0.00011 0.00011 -3.01129 D5 3.10687 -0.00042 0.00000 -0.00507 -0.00507 3.10181 D6 -0.90803 0.00026 0.00000 -0.00241 -0.00241 -0.91043 D7 1.66299 0.00072 0.00000 -0.00515 -0.00516 1.65783 D8 -2.49557 0.00050 0.00000 -0.01333 -0.01331 -2.50888 D9 -0.39580 0.00006 0.00000 -0.01565 -0.01567 -0.41147 D10 -0.67423 0.00001 0.00000 -0.00564 -0.00564 -0.67986 D11 1.45040 -0.00020 0.00000 -0.01382 -0.01379 1.43661 D12 -2.73301 -0.00065 0.00000 -0.01614 -0.01615 -2.74916 D13 0.96247 0.00000 0.00000 0.03359 0.03359 0.99606 D14 -2.95385 0.00024 0.00000 0.02978 0.02978 -2.92407 D15 -1.11507 0.00014 0.00000 0.00285 0.00286 -1.11222 D16 2.99262 0.00039 0.00000 0.00932 0.00931 3.00193 D17 0.93724 0.00072 0.00000 0.00401 0.00401 0.94125 D18 1.01920 -0.00061 0.00000 -0.00622 -0.00621 1.01300 D19 -1.15629 -0.00037 0.00000 0.00025 0.00025 -1.15604 D20 3.07151 -0.00004 0.00000 -0.00506 -0.00505 3.06646 D21 3.06819 0.00012 0.00000 0.00035 0.00035 3.06854 D22 0.89269 0.00037 0.00000 0.00682 0.00681 0.89950 D23 -1.16269 0.00070 0.00000 0.00151 0.00150 -1.16118 D24 1.05929 -0.00028 0.00000 -0.00460 -0.00459 1.05470 D25 -3.13444 -0.00018 0.00000 -0.00215 -0.00214 -3.13659 D26 -1.03408 -0.00017 0.00000 -0.00097 -0.00097 -1.03505 D27 -1.10259 0.00018 0.00000 0.00490 0.00491 -1.09768 D28 0.98685 0.00029 0.00000 0.00735 0.00736 0.99421 D29 3.08722 0.00030 0.00000 0.00853 0.00853 3.09575 D30 3.13026 -0.00012 0.00000 -0.00592 -0.00593 3.12433 D31 -1.06348 -0.00002 0.00000 -0.00348 -0.00349 -1.06696 D32 1.03689 -0.00001 0.00000 -0.00230 -0.00231 1.03458 D33 -1.19212 -0.00051 0.00000 -0.00346 -0.00346 -1.19558 D34 0.87793 0.00006 0.00000 -0.00809 -0.00811 0.86982 D35 2.96281 0.00060 0.00000 -0.00028 -0.00026 2.96255 D36 1.85908 -0.00127 0.00000 -0.13946 -0.13946 1.71962 D37 0.91713 0.00083 0.00000 0.00461 0.00461 0.92174 Item Value Threshold Converged? Maximum Force 0.018045 0.000450 NO RMS Force 0.004088 0.000300 NO Maximum Displacement 0.210664 0.001800 NO RMS Displacement 0.043063 0.001200 NO Predicted change in Energy=-2.068720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748109 -1.094907 1.218640 2 1 0 -2.013538 -2.105475 0.895139 3 1 0 -1.214539 -1.162389 2.165103 4 1 0 -2.662403 -0.527602 1.369796 5 6 0 -0.870855 -0.438555 0.188592 6 1 0 -0.450111 0.722531 0.655809 7 6 0 0.468923 -1.053360 -0.119518 8 1 0 0.387302 -1.713714 -0.987018 9 6 0 1.531127 0.023152 -0.402287 10 1 0 1.252477 0.581074 -1.300422 11 6 0 2.926127 -0.545827 -0.525355 12 1 0 2.964019 -1.259164 -1.347838 13 1 0 3.646610 0.246282 -0.719722 14 1 0 3.212974 -1.060609 0.391841 15 8 0 -1.477671 -0.139096 -1.026689 16 8 0 -2.604145 0.696038 -0.808032 17 1 0 -2.232176 1.563633 -1.002788 18 1 0 0.794103 -1.650729 0.732471 19 8 0 1.544250 0.922324 0.695494 20 8 0 0.354722 1.633626 0.694629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093779 0.000000 3 H 1.088597 1.772179 0.000000 4 H 1.086562 1.770878 1.769684 0.000000 5 C 1.503785 2.140924 2.132757 2.147747 0.000000 6 H 2.303184 3.240246 2.532833 2.639478 1.320393 7 C 2.589908 2.880813 2.839969 3.507090 1.505962 8 H 3.131746 3.075716 3.578509 4.032634 2.142673 9 C 3.825029 4.333476 3.941533 4.585772 2.516312 10 H 4.261232 4.764965 4.597358 4.866777 2.786637 11 C 5.019112 5.371275 4.976327 5.901152 3.865009 12 H 5.368234 5.524786 5.459896 6.291053 4.211920 13 H 5.887191 6.338438 5.825576 6.690936 4.658489 14 H 5.029624 5.353641 4.770502 5.980013 4.135930 15 O 2.455242 2.801290 3.362128 2.701420 1.390975 16 O 2.836843 3.331379 3.771510 2.498724 2.298882 17 H 3.498128 4.136700 4.301433 3.191789 2.698396 18 H 2.647289 2.848877 2.515065 3.689856 2.130083 19 O 3.896477 4.676032 3.757219 4.500322 2.818097 20 O 3.484448 4.430546 3.527404 3.772241 2.460091 6 7 8 9 10 6 H 0.000000 7 C 2.144655 0.000000 8 H 3.055393 1.093291 0.000000 9 C 2.352446 1.538543 2.160312 0.000000 10 H 2.597241 2.163300 2.472407 1.093421 0.000000 11 C 3.795110 2.541681 2.832441 1.511591 2.161420 12 H 4.426963 2.788661 2.641264 2.142797 2.513583 13 H 4.347645 3.485255 3.812625 2.150772 2.486195 14 H 4.082580 2.791300 3.211264 2.152623 3.066338 15 O 2.151530 2.334109 2.441130 3.077185 2.836773 16 O 2.604495 3.602526 3.845477 4.209261 3.889628 17 H 2.575685 3.863258 4.195583 4.110491 3.632743 18 H 2.680729 1.090172 1.768077 2.152384 3.053474 19 O 2.004737 2.392467 3.334377 1.419086 2.045792 20 O 1.216289 2.809942 3.746156 2.276133 2.427769 11 12 13 14 15 11 C 0.000000 12 H 1.089387 0.000000 13 H 1.088260 1.768283 0.000000 14 H 1.090198 1.768583 1.769626 0.000000 15 O 4.450865 4.591982 5.147911 4.986337 0.000000 16 O 5.675037 5.926100 6.267537 6.193899 1.419227 17 H 5.593376 5.923486 6.031224 6.203330 1.862562 18 H 2.710805 3.031426 3.720794 2.513008 3.246634 19 O 2.357015 3.309054 2.622934 2.609381 3.636555 20 O 3.584759 4.398675 3.842088 3.939567 3.076222 16 17 18 19 20 16 O 0.000000 17 H 0.963853 0.000000 18 H 4.407783 4.743587 0.000000 19 O 4.418256 4.190088 2.680427 0.000000 20 O 3.448472 3.094862 3.313832 1.385976 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 -1.754139 -1.128265 1.186402 2 1 0 -2.021074 -2.127264 0.829890 3 1 0 -1.222830 -1.227462 2.131344 4 1 0 -2.667514 -0.564052 1.353812 5 6 0 -0.873145 -0.441023 0.179964 6 1 0 -0.450884 0.703424 0.685308 7 6 0 0.465957 -1.048616 -0.144934 8 1 0 0.384814 -1.680451 -1.033464 9 6 0 1.531160 0.034038 -0.390528 10 1 0 1.255745 0.621277 -1.270792 11 6 0 2.925173 -0.533848 -0.528881 12 1 0 2.963325 -1.220364 -1.373870 13 1 0 3.647832 0.262476 -0.696034 14 1 0 3.208839 -1.078605 0.371843 15 8 0 -1.476588 -0.101132 -1.026329 16 8 0 -2.601703 0.729075 -0.783269 17 1 0 -2.227388 1.601653 -0.949126 18 1 0 0.787918 -1.673900 0.688036 19 8 0 1.543820 0.897293 0.735720 20 8 0 0.355868 1.610959 0.755242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5771361 1.0181605 0.9495938 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 510.6035897563 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 = 510.5919735322 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.014150 0.002456 0.000842 Ang= -1.65 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) = -497.829436282 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104226 -0.000323452 -0.000116795 2 1 -0.000041096 -0.000047103 0.000029141 3 1 0.000008398 0.000006174 0.000016517 4 1 -0.000001759 0.000023683 0.000011206 5 6 -0.000221740 -0.000335531 0.000135005 6 1 -0.000028561 0.000199412 0.000100891 7 6 0.000166900 -0.000135372 -0.000043396 8 1 0.000006776 -0.000017286 -0.000003346 9 6 0.000186626 -0.000191874 -0.000409182 10 1 -0.000041590 -0.000041846 0.000019062 11 6 0.000113747 -0.000022853 -0.000061524 12 1 -0.000011206 -0.000011548 0.000004224 13 1 0.000024069 0.000010224 -0.000003676 14 1 -0.000006038 -0.000014922 0.000004998 15 8 0.001267639 -0.001548623 -0.000289305 16 8 -0.001691339 0.000973056 -0.000030548 17 1 0.000113861 0.000533207 0.000161125 18 1 0.000033425 0.000056868 0.000047583 19 8 0.000894663 -0.000530591 0.000305803 20 8 -0.000668548 0.001418376 0.000122218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691339 RMS 0.000457380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285069 RMS 0.000555922 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 --- -0.18595 0.00013 0.00199 0.00257 0.00361 Eigenvalues --- 0.01117 0.01781 0.02627 0.03444 0.03708 Eigenvalues --- 0.03939 0.04332 0.04417 0.04484 0.05604 Eigenvalues --- 0.05626 0.05879 0.07114 0.07386 0.10577 Eigenvalues --- 0.11394 0.12041 0.12288 0.12931 0.13925 Eigenvalues --- 0.14590 0.14990 0.16461 0.17310 0.18537 Eigenvalues --- 0.19272 0.21871 0.23921 0.24490 0.26033 Eigenvalues --- 0.27474 0.27887 0.29131 0.30797 0.31509 Eigenvalues --- 0.32089 0.32325 0.32983 0.33076 0.33177 Eigenvalues --- 0.33310 0.33548 0.33833 0.34231 0.41753 Eigenvalues --- 0.48027 0.62269 0.71086 1.54357 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 0.94638 -0.15052 -0.09477 -0.09324 0.08681 D13 A30 D9 D17 A21 1 0.06285 -0.05826 -0.05322 -0.05147 0.04901 RFO step: Lambda0=6.490046384D-06 Lambda=-5.17880158D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14008483 RMS(Int)= 0.05420826 Iteration 2 RMS(Cart)= 0.03849363 RMS(Int)= 0.03216278 Iteration 3 RMS(Cart)= 0.03574746 RMS(Int)= 0.01113510 Iteration 4 RMS(Cart)= 0.01806391 RMS(Int)= 0.00093656 Iteration 5 RMS(Cart)= 0.00089412 RMS(Int)= 0.00001427 Iteration 6 RMS(Cart)= 0.00000162 RMS(Int)= 0.00001424 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06694 0.00004 0.00000 -0.00079 -0.00079 2.06615 R2 2.05715 0.00002 0.00000 -0.00004 -0.00004 2.05711 R3 2.05330 0.00002 0.00000 0.00072 0.00072 2.05402 R4 2.84174 0.00019 0.00000 -0.00079 -0.00079 2.84095 R5 2.84586 0.00029 0.00000 -0.00462 -0.00462 2.84123 R6 2.62856 0.00026 0.00000 0.00361 0.00361 2.63218 R7 2.29845 -0.00013 0.00000 0.00817 0.00817 2.30662 R8 2.06602 0.00001 0.00000 0.00117 0.00117 2.06719 R9 2.90742 0.00087 0.00000 -0.00048 -0.00048 2.90694 R10 2.06013 0.00002 0.00000 -0.00025 -0.00025 2.05988 R11 2.06627 -0.00003 0.00000 -0.00133 -0.00133 2.06494 R12 2.85649 0.00013 0.00000 -0.00026 -0.00026 2.85624 R13 2.68168 0.00110 0.00000 0.00699 0.00699 2.68868 R14 2.05864 0.00001 0.00000 -0.00073 -0.00073 2.05791 R15 2.05651 0.00002 0.00000 -0.00047 -0.00047 2.05604 R16 2.06017 0.00001 0.00000 -0.00047 -0.00047 2.05971 R17 2.68195 0.00216 0.00000 0.01859 0.01859 2.70054 R18 1.82142 0.00049 0.00000 0.00943 0.00943 1.83085 R19 2.61912 0.00143 0.00000 0.01103 0.01103 2.63015 A1 1.89528 -0.00002 0.00000 -0.00028 -0.00027 1.89501 A2 1.89583 -0.00002 0.00000 -0.00020 -0.00025 1.89558 A3 1.92009 0.00009 0.00000 -0.00540 -0.00543 1.91467 A4 1.90059 -0.00001 0.00000 0.00220 0.00221 1.90280 A5 1.91416 -0.00002 0.00000 0.01215 0.01217 1.92633 A6 1.93722 -0.00003 0.00000 -0.00837 -0.00839 1.92883 A7 2.07253 -0.00011 0.00000 0.01150 0.01150 2.08403 A8 2.02408 -0.00003 0.00000 -0.00815 -0.00819 2.01589 A9 1.87261 0.00006 0.00000 0.00376 0.00377 1.87637 A10 1.92038 -0.00065 0.00000 -0.00054 -0.00057 1.91981 A11 1.94568 0.00189 0.00000 -0.00876 -0.00877 1.93691 A12 1.90623 -0.00047 0.00000 0.00356 0.00357 1.90979 A13 1.90533 -0.00061 0.00000 -0.00151 -0.00154 1.90379 A14 1.88748 0.00027 0.00000 0.00439 0.00439 1.89186 A15 1.89769 -0.00047 0.00000 0.00330 0.00331 1.90100 A16 1.90927 0.00013 0.00000 -0.00411 -0.00410 1.90516 A17 1.97006 -0.00096 0.00000 0.00240 0.00240 1.97246 A18 1.88342 0.00141 0.00000 -0.00332 -0.00332 1.88009 A19 1.93947 0.00028 0.00000 0.00181 0.00181 1.94128 A20 1.89069 -0.00021 0.00000 0.00494 0.00493 1.89563 A21 1.86811 -0.00060 0.00000 -0.00162 -0.00162 1.86649 A22 1.91776 -0.00002 0.00000 -0.00302 -0.00302 1.91474 A23 1.93002 0.00002 0.00000 0.00124 0.00124 1.93126 A24 1.93057 -0.00001 0.00000 0.00046 0.00046 1.93103 A25 1.89519 0.00000 0.00000 0.00067 0.00067 1.89586 A26 1.89319 0.00000 0.00000 -0.00042 -0.00042 1.89277 A27 1.89627 0.00000 0.00000 0.00110 0.00110 1.89737 A28 1.91595 0.00035 0.00000 0.00351 0.00351 1.91946 A29 1.76423 0.00029 0.00000 0.01722 0.01722 1.78146 A30 1.89312 0.00229 0.00000 0.00777 0.00777 1.90089 A31 1.75535 0.00035 0.00000 -0.00589 -0.00589 1.74945 D1 -1.08258 0.00002 0.00000 0.01752 0.01755 -1.06503 D2 1.18836 -0.00003 0.00000 0.02692 0.02692 1.21528 D3 1.00095 0.00004 0.00000 0.02138 0.02140 1.02235 D4 -3.01129 -0.00001 0.00000 0.03078 0.03077 -2.98053 D5 3.10181 0.00000 0.00000 0.02672 0.02670 3.12851 D6 -0.91043 -0.00005 0.00000 0.03612 0.03607 -0.87436 D7 1.65783 -0.00026 0.00000 -0.14456 -0.14454 1.51330 D8 -2.50888 -0.00022 0.00000 -0.15266 -0.15263 -2.66151 D9 -0.41147 0.00008 0.00000 -0.15174 -0.15172 -0.56319 D10 -0.67986 -0.00018 0.00000 -0.14745 -0.14747 -0.82734 D11 1.43661 -0.00014 0.00000 -0.15555 -0.15557 1.28104 D12 -2.74916 0.00016 0.00000 -0.15463 -0.15466 -2.90382 D13 0.99606 0.00022 0.00000 0.18524 0.18526 1.18132 D14 -2.92407 0.00011 0.00000 0.19812 0.19810 -2.72597 D15 -1.11222 -0.00011 0.00000 0.06112 0.06111 -1.05111 D16 3.00193 0.00011 0.00000 0.06013 0.06013 3.06206 D17 0.94125 0.00050 0.00000 0.06288 0.06287 1.00412 D18 1.01300 -0.00011 0.00000 0.05370 0.05371 1.06670 D19 -1.15604 0.00012 0.00000 0.05272 0.05273 -1.10332 D20 3.06646 0.00051 0.00000 0.05546 0.05547 3.12193 D21 3.06854 -0.00040 0.00000 0.06000 0.06000 3.12854 D22 0.89950 -0.00018 0.00000 0.05902 0.05902 0.95852 D23 -1.16118 0.00021 0.00000 0.06176 0.06177 -1.09942 D24 1.05470 -0.00038 0.00000 0.01073 0.01073 1.06544 D25 -3.13659 -0.00037 0.00000 0.01041 0.01041 -3.12618 D26 -1.03505 -0.00036 0.00000 0.01290 0.01290 -1.02215 D27 -1.09768 -0.00006 0.00000 0.01297 0.01297 -1.08471 D28 0.99421 -0.00005 0.00000 0.01265 0.01265 1.00686 D29 3.09575 -0.00004 0.00000 0.01514 0.01514 3.11089 D30 3.12433 0.00041 0.00000 0.00698 0.00698 3.13132 D31 -1.06696 0.00042 0.00000 0.00666 0.00666 -1.06030 D32 1.03458 0.00043 0.00000 0.00915 0.00915 1.04373 D33 -1.19558 -0.00115 0.00000 0.01263 0.01264 -1.18294 D34 0.86982 -0.00034 0.00000 0.00863 0.00862 0.87844 D35 2.96255 -0.00046 0.00000 0.01256 0.01256 2.97510 D36 1.71962 -0.00043 0.00000 -0.69196 -0.69196 1.02765 D37 0.92174 0.00022 0.00000 -0.00032 -0.00032 0.92142 Item Value Threshold Converged? Maximum Force 0.002285 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.916650 0.001800 NO RMS Displacement 0.172110 0.001200 NO Predicted change in Energy=-4.442350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.819740 -1.146829 1.168955 2 1 0 -2.037190 -2.163288 0.829894 3 1 0 -1.371209 -1.200151 2.159398 4 1 0 -2.754047 -0.595026 1.232388 5 6 0 -0.879077 -0.480891 0.203662 6 1 0 -0.471946 0.714576 0.667694 7 6 0 0.484650 -1.071431 -0.024524 8 1 0 0.435431 -1.835686 -0.805636 9 6 0 1.491131 0.013239 -0.445012 10 1 0 1.150704 0.477680 -1.373686 11 6 0 2.902364 -0.510757 -0.580478 12 1 0 2.935283 -1.282980 -1.347621 13 1 0 3.583282 0.289304 -0.863349 14 1 0 3.243263 -0.943938 0.359806 15 8 0 -1.417463 -0.175174 -1.044061 16 8 0 -2.405982 0.848326 -0.911774 17 1 0 -1.896654 1.572183 -0.517718 18 1 0 0.834708 -1.541132 0.894732 19 8 0 1.512777 1.003361 0.576512 20 8 0 0.288802 1.665843 0.588663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093359 0.000000 3 H 1.088578 1.771650 0.000000 4 H 1.086941 1.770686 1.771374 0.000000 5 C 1.503366 2.136317 2.141129 2.141685 0.000000 6 H 2.352156 3.280000 2.588443 2.691083 1.345445 7 C 2.596206 2.877821 2.868850 3.506558 1.503516 8 H 3.075602 2.982639 3.529771 3.983158 2.140581 9 C 3.861672 4.337246 4.055645 4.604910 2.506558 10 H 4.234098 4.689685 4.653800 4.815538 2.743520 11 C 5.075762 5.396220 5.123046 5.940418 3.862002 12 H 5.381629 5.499273 5.554451 6.284760 4.195137 13 H 5.948561 6.361759 5.991866 6.733194 4.652350 14 H 5.131265 5.439759 4.959589 6.070491 4.151203 15 O 2.450179 2.801493 3.363758 2.673004 1.392887 16 O 2.941726 3.498461 3.833942 2.608035 2.311375 17 H 3.200594 3.973606 3.889586 2.914582 2.402283 18 H 2.697548 2.939231 2.565486 3.726700 2.130434 19 O 4.009984 4.763835 3.959592 4.603347 2.839540 20 O 3.562837 4.486721 3.665619 3.845106 2.473991 6 7 8 9 10 6 H 0.000000 7 C 2.141042 0.000000 8 H 3.081861 1.093912 0.000000 9 C 2.362976 1.538286 2.159416 0.000000 10 H 2.618462 2.159540 2.487159 1.092718 0.000000 11 C 3.800702 2.543380 2.809251 1.511456 2.162059 12 H 4.434065 2.793017 2.616963 2.140201 2.507055 13 H 4.355435 3.486653 3.798405 2.151351 2.492662 14 H 4.080225 2.788173 3.168184 2.152646 3.066724 15 O 2.148432 2.336828 2.499473 2.975614 2.670273 16 O 2.500621 3.581680 3.910091 4.012821 3.605657 17 H 2.042176 3.592011 4.139455 3.729971 3.349181 18 H 2.616698 1.090042 1.771282 2.154501 3.053060 19 O 2.007694 2.392290 3.336344 1.422786 2.052001 20 O 1.220611 2.811943 3.771773 2.290235 2.450596 11 12 13 14 15 11 C 0.000000 12 H 1.089000 0.000000 13 H 1.088009 1.768191 0.000000 14 H 1.089950 1.767798 1.769918 0.000000 15 O 4.357571 4.501754 5.025520 4.927901 0.000000 16 O 5.489572 5.767282 6.015491 6.061608 1.429063 17 H 5.231935 5.673475 5.638700 5.789617 1.886774 18 H 2.741006 3.083376 3.741123 2.538488 3.270632 19 O 2.358416 3.309557 2.621081 2.614099 3.549860 20 O 3.596551 4.410058 3.854451 3.948692 2.994406 16 17 18 19 20 16 O 0.000000 17 H 0.968846 0.000000 18 H 4.413054 4.375852 0.000000 19 O 4.194723 3.625620 2.652448 0.000000 20 O 3.190847 2.451340 3.267472 1.391814 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 -1.874021 -1.287985 0.992951 2 1 0 -2.095460 -2.243720 0.510281 3 1 0 -1.452916 -1.485851 1.977086 4 1 0 -2.802466 -0.734958 1.109537 5 6 0 -0.899286 -0.510030 0.153436 6 1 0 -0.489279 0.602443 0.789455 7 6 0 0.462300 -1.085629 -0.121025 8 1 0 0.424129 -1.732995 -1.001992 9 6 0 1.493654 0.030135 -0.361239 10 1 0 1.184276 0.624701 -1.224264 11 6 0 2.901102 -0.493246 -0.533465 12 1 0 2.944556 -1.151803 -1.399683 13 1 0 3.599663 0.326977 -0.685161 14 1 0 3.211046 -1.058480 0.345419 15 8 0 -1.400043 -0.025011 -1.052438 16 8 0 -2.378409 0.986400 -0.803300 17 1 0 -1.870486 1.639937 -0.299745 18 1 0 0.781489 -1.684252 0.732182 19 8 0 1.500749 0.868193 0.788512 20 8 0 0.285573 1.542733 0.862593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4824761 1.0696086 0.9717887 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 512.6932589514 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 = 512.6814821728 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998872 -0.044151 0.015540 0.007932 Ang= -5.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 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) = -497.826344394 A.U. after 17 cycles NFock= 17 Conv=0.82D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333668 0.001650574 0.000903371 2 1 -0.000012338 0.000046366 -0.000139710 3 1 0.000005282 0.000049557 0.000126877 4 1 -0.000433233 -0.000193283 0.000204417 5 6 -0.000788619 0.000724573 -0.002787713 6 1 0.001492123 -0.000421408 -0.000427309 7 6 0.000013578 0.000354059 -0.000659012 8 1 0.000139193 -0.000084283 -0.000020213 9 6 -0.000644427 0.000097921 0.000398219 10 1 0.000114999 0.000323972 0.000154110 11 6 -0.000208931 0.000062595 0.000541572 12 1 0.000059493 -0.000051837 -0.000200978 13 1 0.000031772 0.000102855 -0.000049990 14 1 0.000201779 -0.000017956 0.000138128 15 8 0.001517066 0.004678570 0.001835870 16 8 -0.000665326 -0.004160853 0.004298268 17 1 0.000409103 0.000680507 -0.005046681 18 1 -0.000162751 -0.000597478 0.000080334 19 8 -0.001668071 0.000968942 -0.000392819 20 8 0.000265643 -0.004213393 0.001043260 ------------------------------------------------------------------- Cartesian Forces: Max 0.005046681 RMS 0.001473690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008830393 RMS 0.002052356 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 --- -0.18584 0.00175 0.00238 0.00263 0.01080 Eigenvalues --- 0.01224 0.01800 0.02642 0.03445 0.03737 Eigenvalues --- 0.03939 0.04333 0.04417 0.04485 0.05604 Eigenvalues --- 0.05626 0.05887 0.07115 0.07386 0.10583 Eigenvalues --- 0.11395 0.12041 0.12288 0.12931 0.13925 Eigenvalues --- 0.14592 0.14990 0.16465 0.17319 0.18537 Eigenvalues --- 0.19275 0.21871 0.23925 0.24490 0.26099 Eigenvalues --- 0.27479 0.27897 0.29132 0.30797 0.31510 Eigenvalues --- 0.32090 0.32325 0.32983 0.33077 0.33177 Eigenvalues --- 0.33310 0.33548 0.33833 0.34231 0.41754 Eigenvalues --- 0.48032 0.62372 0.71121 1.54931 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 0.94644 -0.15006 -0.09473 -0.09305 0.08699 D13 A30 D9 D17 A21 1 0.06559 -0.05809 -0.05587 -0.05058 0.04908 RFO step: Lambda0=2.865217571D-05 Lambda=-5.20155706D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07049920 RMS(Int)= 0.02972134 Iteration 2 RMS(Cart)= 0.03501246 RMS(Int)= 0.00882049 Iteration 3 RMS(Cart)= 0.01354538 RMS(Int)= 0.00053319 Iteration 4 RMS(Cart)= 0.00054277 RMS(Int)= 0.00001102 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06615 0.00000 0.00000 0.00056 0.00056 2.06671 R2 2.05711 0.00012 0.00000 0.00022 0.00022 2.05733 R3 2.05402 0.00029 0.00000 0.00006 0.00006 2.05408 R4 2.84095 0.00008 0.00000 0.00140 0.00140 2.84235 R5 2.84123 0.00094 0.00000 0.00324 0.00324 2.84447 R6 2.63218 -0.00120 0.00000 -0.00491 -0.00491 2.62726 R7 2.30662 -0.00063 0.00000 -0.00688 -0.00688 2.29974 R8 2.06719 0.00007 0.00000 -0.00068 -0.00068 2.06651 R9 2.90694 -0.00278 0.00000 -0.00168 -0.00168 2.90526 R10 2.05988 0.00027 0.00000 0.00078 0.00078 2.06066 R11 2.06494 -0.00003 0.00000 0.00071 0.00071 2.06565 R12 2.85624 0.00001 0.00000 0.00019 0.00019 2.85643 R13 2.68868 -0.00239 0.00000 -0.00293 -0.00293 2.68574 R14 2.05791 0.00018 0.00000 0.00065 0.00065 2.05856 R15 2.05604 0.00011 0.00000 0.00050 0.00050 2.05654 R16 2.05971 0.00019 0.00000 0.00048 0.00048 2.06018 R17 2.70054 -0.00238 0.00000 -0.00989 -0.00989 2.69065 R18 1.83085 -0.00133 0.00000 -0.00670 -0.00670 1.82415 R19 2.63015 -0.00375 0.00000 -0.00708 -0.00708 2.62307 A1 1.89501 0.00009 0.00000 0.00029 0.00029 1.89530 A2 1.89558 -0.00022 0.00000 -0.00056 -0.00057 1.89500 A3 1.91467 -0.00030 0.00000 0.00266 0.00266 1.91732 A4 1.90280 -0.00020 0.00000 -0.00192 -0.00191 1.90089 A5 1.92633 -0.00002 0.00000 -0.00588 -0.00588 1.92045 A6 1.92883 0.00063 0.00000 0.00538 0.00537 1.93420 A7 2.08403 0.00063 0.00000 -0.00733 -0.00733 2.07669 A8 2.01589 -0.00058 0.00000 0.00229 0.00226 2.01816 A9 1.87637 -0.00030 0.00000 -0.00209 -0.00210 1.87427 A10 1.91981 0.00130 0.00000 0.00437 0.00432 1.92413 A11 1.93691 -0.00577 0.00000 0.00221 0.00217 1.93908 A12 1.90979 0.00209 0.00000 -0.00534 -0.00534 1.90445 A13 1.90379 0.00300 0.00000 0.00902 0.00899 1.91278 A14 1.89186 -0.00094 0.00000 -0.00330 -0.00327 1.88860 A15 1.90100 0.00041 0.00000 -0.00718 -0.00718 1.89382 A16 1.90516 -0.00069 0.00000 0.00555 0.00555 1.91071 A17 1.97246 0.00417 0.00000 0.00036 0.00036 1.97282 A18 1.88009 -0.00537 0.00000 -0.00375 -0.00375 1.87635 A19 1.94128 -0.00106 0.00000 -0.00023 -0.00024 1.94104 A20 1.89563 0.00146 0.00000 -0.00273 -0.00272 1.89291 A21 1.86649 0.00131 0.00000 0.00034 0.00034 1.86683 A22 1.91474 0.00004 0.00000 0.00186 0.00186 1.91659 A23 1.93126 -0.00014 0.00000 -0.00144 -0.00144 1.92983 A24 1.93103 0.00021 0.00000 0.00063 0.00063 1.93166 A25 1.89586 -0.00003 0.00000 -0.00078 -0.00078 1.89508 A26 1.89277 -0.00002 0.00000 0.00059 0.00059 1.89336 A27 1.89737 -0.00006 0.00000 -0.00088 -0.00088 1.89649 A28 1.91946 0.00399 0.00000 0.00170 0.00170 1.92116 A29 1.78146 0.00003 0.00000 -0.01171 -0.01171 1.76974 A30 1.90089 -0.00641 0.00000 -0.00369 -0.00369 1.89720 A31 1.74945 -0.00329 0.00000 0.00805 0.00805 1.75750 D1 -1.06503 0.00025 0.00000 0.00347 0.00348 -1.06155 D2 1.21528 -0.00019 0.00000 -0.00538 -0.00538 1.20991 D3 1.02235 0.00017 0.00000 0.00184 0.00185 1.02419 D4 -2.98053 -0.00027 0.00000 -0.00701 -0.00701 -2.98753 D5 3.12851 0.00032 0.00000 -0.00090 -0.00091 3.12761 D6 -0.87436 -0.00012 0.00000 -0.00975 -0.00976 -0.88412 D7 1.51330 0.00131 0.00000 0.05604 0.05604 1.56934 D8 -2.66151 0.00217 0.00000 0.07169 0.07170 -2.58980 D9 -0.56319 0.00040 0.00000 0.06069 0.06071 -0.50248 D10 -0.82734 0.00189 0.00000 0.06207 0.06205 -0.76529 D11 1.28104 0.00274 0.00000 0.07772 0.07771 1.35875 D12 -2.90382 0.00097 0.00000 0.06672 0.06672 -2.83711 D13 1.18132 -0.00127 0.00000 -0.10565 -0.10564 1.07568 D14 -2.72597 -0.00119 0.00000 -0.11629 -0.11630 -2.84227 D15 -1.05111 0.00104 0.00000 -0.01008 -0.01008 -1.06119 D16 3.06206 -0.00002 0.00000 -0.01421 -0.01422 3.04784 D17 1.00412 -0.00060 0.00000 -0.01240 -0.01242 0.99170 D18 1.06670 0.00095 0.00000 0.00274 0.00276 1.06946 D19 -1.10332 -0.00011 0.00000 -0.00140 -0.00138 -1.10470 D20 3.12193 -0.00069 0.00000 0.00041 0.00042 3.12235 D21 3.12854 0.00178 0.00000 -0.00019 -0.00020 3.12834 D22 0.95852 0.00072 0.00000 -0.00433 -0.00434 0.95419 D23 -1.09942 0.00014 0.00000 -0.00252 -0.00253 -1.10195 D24 1.06544 0.00165 0.00000 0.00528 0.00528 1.07072 D25 -3.12618 0.00155 0.00000 0.00460 0.00460 -3.12158 D26 -1.02215 0.00152 0.00000 0.00297 0.00297 -1.01918 D27 -1.08471 0.00027 0.00000 -0.00211 -0.00211 -1.08682 D28 1.00686 0.00018 0.00000 -0.00280 -0.00280 1.00406 D29 3.11089 0.00015 0.00000 -0.00443 -0.00443 3.10646 D30 3.13132 -0.00170 0.00000 0.00110 0.00110 3.13242 D31 -1.06030 -0.00180 0.00000 0.00041 0.00041 -1.05989 D32 1.04373 -0.00183 0.00000 -0.00122 -0.00122 1.04251 D33 -1.18294 0.00499 0.00000 -0.00692 -0.00693 -1.18986 D34 0.87844 0.00199 0.00000 -0.00389 -0.00389 0.87456 D35 2.97510 0.00228 0.00000 -0.00546 -0.00546 2.96964 D36 1.02765 0.00883 0.00000 0.47139 0.47139 1.49904 D37 0.92142 -0.00089 0.00000 -0.01811 -0.01811 0.90331 Item Value Threshold Converged? Maximum Force 0.008830 0.000450 NO RMS Force 0.002052 0.000300 NO Maximum Displacement 0.663522 0.001800 NO RMS Displacement 0.102748 0.001200 NO Predicted change in Energy=-3.302033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.784359 -1.121531 1.201023 2 1 0 -2.016591 -2.138773 0.873355 3 1 0 -1.298087 -1.172679 2.173738 4 1 0 -2.715062 -0.568989 1.301015 5 6 0 -0.873742 -0.459022 0.203926 6 1 0 -0.454773 0.707325 0.678024 7 6 0 0.478225 -1.064191 -0.063789 8 1 0 0.413312 -1.789487 -0.879623 9 6 0 1.509392 0.019608 -0.418271 10 1 0 1.189664 0.545273 -1.321768 11 6 0 2.911395 -0.524774 -0.569413 12 1 0 2.939460 -1.252896 -1.379176 13 1 0 3.610184 0.277093 -0.799736 14 1 0 3.234567 -1.016157 0.348543 15 8 0 -1.446139 -0.159744 -1.027208 16 8 0 -2.522372 0.756601 -0.855969 17 1 0 -2.056881 1.602150 -0.868839 18 1 0 0.818949 -1.586886 0.830523 19 8 0 1.539188 0.949213 0.656371 20 8 0 0.332758 1.635097 0.685121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093654 0.000000 3 H 1.088692 1.772168 0.000000 4 H 1.086973 1.770586 1.770284 0.000000 5 C 1.504109 2.139113 2.137647 2.146197 0.000000 6 H 2.320784 3.252338 2.546126 2.669458 1.326902 7 C 2.592744 2.873511 2.858947 3.507848 1.505229 8 H 3.099194 3.016514 3.554202 4.003938 2.144929 9 C 3.843580 4.331220 4.002749 4.598740 2.509092 10 H 4.241170 4.722577 4.621561 4.833990 2.755720 11 C 5.053777 5.382529 5.066004 5.929375 3.863889 12 H 5.384157 5.515534 5.530500 6.294821 4.204397 13 H 5.921172 6.347932 5.918996 6.718464 4.653472 14 H 5.091899 5.395400 4.888843 6.041957 4.148435 15 O 2.450395 2.802518 3.360657 2.682959 1.390286 16 O 2.881537 3.410215 3.794749 2.539075 2.306317 17 H 3.431768 4.126908 4.187209 3.139318 2.607503 18 H 2.670400 2.889065 2.541188 3.707656 2.128357 19 O 3.953554 4.714477 3.854213 4.562801 2.830205 20 O 3.513877 4.449378 3.572008 3.811369 2.464249 6 7 8 9 10 6 H 0.000000 7 C 2.135191 0.000000 8 H 3.068209 1.093551 0.000000 9 C 2.352183 1.537396 2.164963 0.000000 10 H 2.594148 2.163107 2.499864 1.093095 0.000000 11 C 3.795426 2.543019 2.817118 1.511558 2.162267 12 H 4.426664 2.797058 2.630382 2.141891 2.509680 13 H 4.346580 3.485661 3.807510 2.150614 2.490654 14 H 4.085361 2.787426 3.172682 2.153379 3.067512 15 O 2.154630 2.334390 2.476974 3.022936 2.744317 16 O 2.574981 3.598112 3.886047 4.121876 3.747111 17 H 2.400051 3.766197 4.195852 3.927563 3.444153 18 H 2.628503 1.090457 1.769234 2.148725 3.052194 19 O 2.008696 2.387063 3.335769 1.421235 2.048992 20 O 1.216970 2.805028 3.765991 2.282925 2.439182 11 12 13 14 15 11 C 0.000000 12 H 1.089342 0.000000 13 H 1.088276 1.768188 0.000000 14 H 1.090202 1.768656 1.769782 0.000000 15 O 4.396695 4.533469 5.080254 4.953296 0.000000 16 O 5.590157 5.843238 6.151531 6.142952 1.423828 17 H 5.412691 5.777123 5.820325 6.028015 1.871459 18 H 2.732441 3.080728 3.731374 2.528486 3.258607 19 O 2.357570 3.309606 2.619355 2.613761 3.602278 20 O 3.590023 4.404170 3.845841 3.944987 3.052540 16 17 18 19 20 16 O 0.000000 17 H 0.965298 0.000000 18 H 4.415949 4.618244 0.000000 19 O 4.338265 3.960341 2.642133 0.000000 20 O 3.361321 2.850658 3.261701 1.388069 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 -1.815471 -1.203462 1.096782 2 1 0 -2.052161 -2.187467 0.682304 3 1 0 -1.343118 -1.340403 2.068060 4 1 0 -2.742538 -0.651935 1.230480 5 6 0 -0.885378 -0.469214 0.170419 6 1 0 -0.462674 0.649295 0.745684 7 6 0 0.464740 -1.063395 -0.129325 8 1 0 0.404655 -1.717439 -1.003664 9 6 0 1.510244 0.035859 -0.378618 10 1 0 1.207657 0.638206 -1.239127 11 6 0 2.909323 -0.507971 -0.556479 12 1 0 2.942095 -1.166265 -1.423797 13 1 0 3.618288 0.303305 -0.709923 14 1 0 3.215457 -1.077398 0.321345 15 8 0 -1.438090 -0.062610 -1.038745 16 8 0 -2.508427 0.846945 -0.805558 17 1 0 -2.035338 1.685939 -0.741709 18 1 0 0.788473 -1.662225 0.722553 19 8 0 1.533459 0.872255 0.770213 20 8 0 0.332865 1.565345 0.840479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5284746 1.0365736 0.9612385 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 511.3383246206 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 = 511.3265959650 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.020810 -0.008854 -0.003879 Ang= 2.63 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) = -497.829233452 A.U. after 16 cycles NFock= 16 Conv=0.91D-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 0.000157507 0.000481343 0.000354818 2 1 -0.000000949 -0.000009116 -0.000017903 3 1 0.000023067 -0.000039646 -0.000009081 4 1 0.000088288 0.000066091 -0.000014414 5 6 -0.000586233 -0.000921967 0.000370623 6 1 -0.000159809 0.000438919 -0.000041577 7 6 -0.000171654 -0.000213581 0.000159780 8 1 0.000064844 0.000301525 -0.000285979 9 6 0.000095720 0.000009717 0.000438942 10 1 0.000071837 -0.000020090 -0.000072124 11 6 0.000011601 0.000007053 0.000018205 12 1 0.000003869 0.000001257 0.000006218 13 1 0.000006321 -0.000002664 -0.000001317 14 1 -0.000011464 0.000023129 0.000005204 15 8 0.000548985 0.001648697 -0.000984941 16 8 -0.000024930 -0.001381286 0.001506102 17 1 0.000311297 0.000164528 -0.000852917 18 1 -0.000169900 -0.000391049 -0.000186454 19 8 0.000077131 0.000049833 -0.000056009 20 8 -0.000335530 -0.000212691 -0.000337177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648697 RMS 0.000446422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583056 RMS 0.000353632 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 --- -0.18563 0.00194 0.00252 0.00285 0.01079 Eigenvalues --- 0.01352 0.01815 0.02650 0.03457 0.03782 Eigenvalues --- 0.03939 0.04334 0.04417 0.04486 0.05604 Eigenvalues --- 0.05626 0.05917 0.07121 0.07388 0.10595 Eigenvalues --- 0.11401 0.12041 0.12288 0.12931 0.13926 Eigenvalues --- 0.14595 0.14992 0.16467 0.17331 0.18537 Eigenvalues --- 0.19278 0.21873 0.23928 0.24490 0.26174 Eigenvalues --- 0.27499 0.27904 0.29137 0.30803 0.31531 Eigenvalues --- 0.32093 0.32342 0.32983 0.33077 0.33178 Eigenvalues --- 0.33310 0.33551 0.33833 0.34230 0.41812 Eigenvalues --- 0.48047 0.62511 0.71127 1.54960 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 0.94651 -0.14945 -0.09473 -0.09270 0.08730 D13 A30 D9 D17 A21 1 0.06587 -0.05825 -0.05540 -0.05108 0.04917 RFO step: Lambda0=4.406674658D-07 Lambda=-4.18159240D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05019841 RMS(Int)= 0.00143120 Iteration 2 RMS(Cart)= 0.00205593 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06671 0.00001 0.00000 0.00016 0.00016 2.06687 R2 2.05733 0.00000 0.00000 -0.00011 -0.00011 2.05722 R3 2.05408 -0.00004 0.00000 -0.00068 -0.00068 2.05340 R4 2.84235 -0.00017 0.00000 -0.00098 -0.00098 2.84137 R5 2.84447 -0.00040 0.00000 0.00096 0.00096 2.84543 R6 2.62726 0.00004 0.00000 0.00313 0.00313 2.63039 R7 2.29974 -0.00023 0.00000 0.00479 0.00479 2.30453 R8 2.06651 0.00001 0.00000 -0.00026 -0.00026 2.06625 R9 2.90526 0.00006 0.00000 0.00292 0.00292 2.90817 R10 2.06066 -0.00002 0.00000 -0.00050 -0.00050 2.06017 R11 2.06565 0.00003 0.00000 0.00029 0.00029 2.06594 R12 2.85643 0.00000 0.00000 0.00023 0.00023 2.85666 R13 2.68574 -0.00016 0.00000 -0.00233 -0.00233 2.68342 R14 2.05856 -0.00001 0.00000 0.00000 0.00000 2.05856 R15 2.05654 0.00000 0.00000 -0.00006 -0.00006 2.05649 R16 2.06018 -0.00001 0.00000 -0.00005 -0.00005 2.06013 R17 2.69065 -0.00092 0.00000 -0.00309 -0.00309 2.68756 R18 1.82415 0.00030 0.00000 -0.00008 -0.00008 1.82407 R19 2.62307 0.00053 0.00000 -0.00039 -0.00039 2.62268 A1 1.89530 0.00000 0.00000 -0.00007 -0.00007 1.89523 A2 1.89500 0.00007 0.00000 0.00111 0.00110 1.89611 A3 1.91732 0.00001 0.00000 0.00228 0.00227 1.91960 A4 1.90089 0.00004 0.00000 0.00008 0.00008 1.90097 A5 1.92045 0.00001 0.00000 -0.00433 -0.00433 1.91613 A6 1.93420 -0.00011 0.00000 0.00098 0.00097 1.93518 A7 2.07669 -0.00003 0.00000 -0.00174 -0.00175 2.07495 A8 2.01816 0.00019 0.00000 0.00503 0.00503 2.02319 A9 1.87427 0.00004 0.00000 -0.00055 -0.00056 1.87372 A10 1.92413 0.00046 0.00000 -0.00303 -0.00302 1.92111 A11 1.93908 -0.00030 0.00000 0.00530 0.00528 1.94436 A12 1.90445 -0.00028 0.00000 0.00186 0.00182 1.90627 A13 1.91278 -0.00020 0.00000 -0.00902 -0.00901 1.90377 A14 1.88860 -0.00006 0.00000 -0.00060 -0.00059 1.88801 A15 1.89382 0.00037 0.00000 0.00554 0.00552 1.89934 A16 1.91071 0.00016 0.00000 -0.00282 -0.00283 1.90788 A17 1.97282 -0.00028 0.00000 -0.00227 -0.00228 1.97053 A18 1.87635 0.00009 0.00000 0.00741 0.00742 1.88376 A19 1.94104 0.00002 0.00000 -0.00131 -0.00132 1.93973 A20 1.89291 -0.00030 0.00000 -0.00208 -0.00207 1.89083 A21 1.86683 0.00030 0.00000 0.00149 0.00149 1.86831 A22 1.91659 0.00001 0.00000 0.00044 0.00044 1.91704 A23 1.92983 0.00001 0.00000 0.00055 0.00055 1.93038 A24 1.93166 -0.00003 0.00000 -0.00101 -0.00101 1.93065 A25 1.89508 -0.00001 0.00000 0.00026 0.00026 1.89534 A26 1.89336 0.00001 0.00000 -0.00029 -0.00029 1.89307 A27 1.89649 0.00000 0.00000 0.00006 0.00006 1.89655 A28 1.92116 -0.00158 0.00000 -0.00816 -0.00816 1.91300 A29 1.76974 -0.00054 0.00000 -0.00472 -0.00472 1.76503 A30 1.89720 -0.00033 0.00000 -0.00355 -0.00355 1.89365 A31 1.75750 0.00093 0.00000 -0.00479 -0.00479 1.75271 D1 -1.06155 -0.00015 0.00000 -0.01974 -0.01974 -1.08129 D2 1.20991 0.00008 0.00000 -0.01685 -0.01685 1.19306 D3 1.02419 -0.00015 0.00000 -0.02110 -0.02111 1.00309 D4 -2.98753 0.00009 0.00000 -0.01821 -0.01821 -3.00574 D5 3.12761 -0.00017 0.00000 -0.02322 -0.02322 3.10439 D6 -0.88412 0.00007 0.00000 -0.02033 -0.02033 -0.90445 D7 1.56934 0.00031 0.00000 0.06670 0.06670 1.63603 D8 -2.58980 0.00017 0.00000 0.05678 0.05678 -2.53303 D9 -0.50248 0.00027 0.00000 0.06810 0.06811 -0.43437 D10 -0.76529 0.00002 0.00000 0.06145 0.06145 -0.70384 D11 1.35875 -0.00012 0.00000 0.05154 0.05153 1.41029 D12 -2.83711 -0.00002 0.00000 0.06286 0.06286 -2.77424 D13 1.07568 -0.00061 0.00000 -0.04554 -0.04555 1.03013 D14 -2.84227 -0.00044 0.00000 -0.04393 -0.04392 -2.88619 D15 -1.06119 -0.00042 0.00000 -0.04769 -0.04768 -1.10887 D16 3.04784 -0.00037 0.00000 -0.04220 -0.04219 3.00564 D17 0.99170 -0.00065 0.00000 -0.04751 -0.04750 0.94420 D18 1.06946 -0.00018 0.00000 -0.05412 -0.05411 1.01535 D19 -1.10470 -0.00013 0.00000 -0.04863 -0.04863 -1.15333 D20 3.12235 -0.00040 0.00000 -0.05394 -0.05394 3.06841 D21 3.12834 -0.00014 0.00000 -0.05675 -0.05676 3.07159 D22 0.95419 -0.00009 0.00000 -0.05126 -0.05127 0.90291 D23 -1.10195 -0.00036 0.00000 -0.05657 -0.05658 -1.15853 D24 1.07072 -0.00005 0.00000 -0.01459 -0.01458 1.05614 D25 -3.12158 -0.00004 0.00000 -0.01364 -0.01364 -3.13522 D26 -1.01918 -0.00005 0.00000 -0.01387 -0.01387 -1.03305 D27 -1.08682 -0.00007 0.00000 -0.00815 -0.00815 -1.09498 D28 1.00406 -0.00006 0.00000 -0.00721 -0.00721 0.99685 D29 3.10646 -0.00007 0.00000 -0.00744 -0.00744 3.09902 D30 3.13242 0.00010 0.00000 -0.00582 -0.00582 3.12660 D31 -1.05989 0.00011 0.00000 -0.00487 -0.00487 -1.06476 D32 1.04251 0.00010 0.00000 -0.00510 -0.00510 1.03741 D33 -1.18986 -0.00048 0.00000 -0.00430 -0.00429 -1.19415 D34 0.87456 -0.00040 0.00000 -0.00469 -0.00469 0.86987 D35 2.96964 -0.00037 0.00000 -0.00654 -0.00655 2.96310 D36 1.49904 0.00146 0.00000 0.11200 0.11200 1.61104 D37 0.90331 -0.00012 0.00000 0.02610 0.02610 0.92941 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.182327 0.001800 NO RMS Displacement 0.050849 0.001200 NO Predicted change in Energy=-2.229282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757351 -1.107528 1.216220 2 1 0 -2.016621 -2.119297 0.891611 3 1 0 -1.234176 -1.172050 2.168718 4 1 0 -2.674547 -0.541817 1.355690 5 6 0 -0.872824 -0.450444 0.193171 6 1 0 -0.461417 0.717975 0.652938 7 6 0 0.471209 -1.060105 -0.105373 8 1 0 0.394311 -1.738000 -0.959829 9 6 0 1.522205 0.020891 -0.413899 10 1 0 1.232708 0.558243 -1.320889 11 6 0 2.922063 -0.536891 -0.534090 12 1 0 2.962077 -1.263737 -1.344497 13 1 0 3.634260 0.258280 -0.745654 14 1 0 3.218065 -1.033572 0.390124 15 8 0 -1.472526 -0.149762 -1.026439 16 8 0 -2.574862 0.723331 -0.813829 17 1 0 -2.153364 1.585061 -0.920957 18 1 0 0.803213 -1.637311 0.757835 19 8 0 1.532432 0.941826 0.666925 20 8 0 0.334236 1.642138 0.660071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093741 0.000000 3 H 1.088636 1.772146 0.000000 4 H 1.086614 1.771068 1.769994 0.000000 5 C 1.503588 2.140365 2.134028 2.146160 0.000000 6 H 2.308505 3.244340 2.543018 2.641757 1.321304 7 C 2.591397 2.881869 2.844708 3.507009 1.505736 8 H 3.124473 3.063627 3.572125 4.026211 2.143092 9 C 3.832245 4.336825 3.961143 4.589206 2.515324 10 H 4.260536 4.756314 4.610509 4.862186 2.782641 11 C 5.028531 5.378405 4.998292 5.907058 3.864913 12 H 5.371655 5.524455 5.473539 6.291559 4.210979 13 H 5.897783 6.345547 5.851588 6.697526 4.658056 14 H 5.044072 5.369565 4.796355 5.991412 4.136932 15 O 2.455191 2.802503 3.363170 2.696869 1.391941 16 O 2.853327 3.361651 3.779617 2.513435 2.299724 17 H 3.460404 4.126303 4.241776 3.158855 2.650348 18 H 2.654670 2.863856 2.521510 3.694909 2.129929 19 O 3.914620 4.692200 3.791830 4.513787 2.819241 20 O 3.499243 4.441682 3.557469 3.782370 2.460465 6 7 8 9 10 6 H 0.000000 7 C 2.146252 0.000000 8 H 3.060245 1.093412 0.000000 9 C 2.357716 1.538938 2.159602 0.000000 10 H 2.606063 2.162501 2.471034 1.093246 0.000000 11 C 3.798902 2.542486 2.830803 1.511677 2.161548 12 H 4.431393 2.789501 2.639379 2.142315 2.512148 13 H 4.352235 3.486114 3.811597 2.151091 2.487634 14 H 4.083574 2.791315 3.208142 2.152739 3.066445 15 O 2.143739 2.335636 2.451942 3.061493 2.811808 16 O 2.572564 3.600154 3.859464 4.176042 3.844731 17 H 2.468130 3.814508 4.187469 4.026605 3.560868 18 H 2.675382 1.090193 1.768533 2.153960 3.053853 19 O 2.006425 2.393819 3.335134 1.420003 2.046552 20 O 1.219505 2.811900 3.748736 2.278843 2.430284 11 12 13 14 15 11 C 0.000000 12 H 1.089342 0.000000 13 H 1.088247 1.768327 0.000000 14 H 1.090175 1.768450 1.769772 0.000000 15 O 4.438996 4.583428 5.130751 4.978897 0.000000 16 O 5.646468 5.906586 6.226887 6.172052 1.422196 17 H 5.514735 5.870501 5.940343 6.117878 1.866622 18 H 2.714686 3.036454 3.724053 2.516192 3.251988 19 O 2.357990 3.309715 2.623032 2.611547 3.617848 20 O 3.587622 4.400904 3.844644 3.943193 3.052804 16 17 18 19 20 16 O 0.000000 17 H 0.965254 0.000000 18 H 4.410686 4.684376 0.000000 19 O 4.371526 4.064507 2.681786 0.000000 20 O 3.388132 2.948061 3.314255 1.387861 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 -1.772594 -1.180091 1.138027 2 1 0 -2.032589 -2.166922 0.744534 3 1 0 -1.258653 -1.310023 2.088874 4 1 0 -2.688936 -0.620895 1.306396 5 6 0 -0.876021 -0.460369 0.169041 6 1 0 -0.464583 0.673122 0.709188 7 6 0 0.468468 -1.054715 -0.157063 8 1 0 0.397075 -1.674014 -1.055351 9 6 0 1.526366 0.039789 -0.383440 10 1 0 1.247435 0.637460 -1.255319 11 6 0 2.925192 -0.514882 -0.527633 12 1 0 2.970108 -1.186460 -1.384157 13 1 0 3.642325 0.289469 -0.679361 14 1 0 3.210619 -1.073145 0.364194 15 8 0 -1.463086 -0.076724 -1.033320 16 8 0 -2.564094 0.785122 -0.773240 17 1 0 -2.138379 1.650216 -0.819000 18 1 0 0.790167 -1.689428 0.668873 19 8 0 1.529872 0.886844 0.756251 20 8 0 0.334426 1.591288 0.785002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5616029 1.0283267 0.9533369 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 510.9591606499 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 = 510.9474861033 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.009307 -0.003568 -0.003692 Ang= 1.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 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) = -497.829445066 A.U. after 15 cycles NFock= 15 Conv=0.68D-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 -0.000053688 -0.000115257 -0.000032235 2 1 -0.000024323 -0.000010191 0.000012320 3 1 0.000000299 0.000011154 0.000016516 4 1 -0.000069406 -0.000033753 0.000030195 5 6 -0.000048763 0.000379908 -0.000423881 6 1 0.000151395 -0.000446269 0.000069930 7 6 0.000132647 0.000105622 0.000032206 8 1 -0.000051090 -0.000045081 0.000025704 9 6 -0.000118186 -0.000090652 -0.000168455 10 1 0.000006674 0.000032671 0.000013303 11 6 -0.000004719 0.000007331 0.000071468 12 1 0.000002276 -0.000013469 -0.000016668 13 1 0.000006974 0.000013114 -0.000012695 14 1 0.000027618 -0.000004270 0.000017000 15 8 0.000088523 -0.000357374 0.000379095 16 8 -0.000067210 0.000416102 -0.000073141 17 1 -0.000289031 -0.000168129 -0.000233023 18 1 0.000058235 0.000019749 0.000020971 19 8 -0.000284992 0.000113694 -0.000019110 20 8 0.000536766 0.000185099 0.000290497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536766 RMS 0.000173522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001083277 RMS 0.000262711 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 --- -0.18511 0.00192 0.00253 0.00324 0.00866 Eigenvalues --- 0.01116 0.01786 0.02635 0.03457 0.03702 Eigenvalues --- 0.03941 0.04334 0.04417 0.04484 0.05604 Eigenvalues --- 0.05626 0.05895 0.07115 0.07385 0.10583 Eigenvalues --- 0.11401 0.12041 0.12288 0.12931 0.13927 Eigenvalues --- 0.14592 0.14992 0.16473 0.17357 0.18535 Eigenvalues --- 0.19283 0.21872 0.23932 0.24481 0.26154 Eigenvalues --- 0.27526 0.27922 0.29136 0.30775 0.31537 Eigenvalues --- 0.32095 0.32358 0.32983 0.33077 0.33178 Eigenvalues --- 0.33310 0.33554 0.33835 0.34225 0.41683 Eigenvalues --- 0.48062 0.62503 0.71136 1.54911 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 0.94678 -0.14840 -0.09445 -0.09240 0.08785 D13 A30 D9 D17 A21 1 0.06433 -0.05853 -0.05456 -0.05210 0.04894 RFO step: Lambda0=2.822511006D-07 Lambda=-5.47016129D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01601719 RMS(Int)= 0.00027615 Iteration 2 RMS(Cart)= 0.00025951 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06687 0.00001 0.00000 0.00005 0.00005 2.06693 R2 2.05722 0.00001 0.00000 0.00003 0.00003 2.05725 R3 2.05340 0.00004 0.00000 0.00012 0.00012 2.05353 R4 2.84137 0.00017 0.00000 0.00078 0.00078 2.84215 R5 2.84543 0.00040 0.00000 0.00118 0.00118 2.84661 R6 2.63039 0.00003 0.00000 -0.00146 -0.00146 2.62893 R7 2.30453 0.00024 0.00000 -0.00106 -0.00106 2.30347 R8 2.06625 0.00001 0.00000 -0.00003 -0.00003 2.06622 R9 2.90817 0.00003 0.00000 -0.00093 -0.00093 2.90724 R10 2.06017 0.00002 0.00000 0.00006 0.00006 2.06023 R11 2.06594 0.00000 0.00000 0.00009 0.00009 2.06603 R12 2.85666 0.00002 0.00000 0.00014 0.00014 2.85680 R13 2.68342 0.00017 0.00000 0.00013 0.00013 2.68355 R14 2.05856 0.00002 0.00000 0.00010 0.00010 2.05865 R15 2.05649 0.00002 0.00000 0.00007 0.00007 2.05655 R16 2.06013 0.00002 0.00000 0.00007 0.00007 2.06020 R17 2.68756 0.00038 0.00000 0.00146 0.00146 2.68902 R18 1.82407 -0.00025 0.00000 -0.00109 -0.00109 1.82298 R19 2.62268 -0.00073 0.00000 -0.00037 -0.00037 2.62231 A1 1.89523 -0.00001 0.00000 0.00016 0.00016 1.89539 A2 1.89611 -0.00006 0.00000 -0.00035 -0.00035 1.89576 A3 1.91960 0.00002 0.00000 0.00004 0.00004 1.91964 A4 1.90097 -0.00003 0.00000 -0.00033 -0.00033 1.90064 A5 1.91613 -0.00002 0.00000 -0.00045 -0.00045 1.91567 A6 1.93518 0.00009 0.00000 0.00091 0.00091 1.93609 A7 2.07495 0.00002 0.00000 -0.00187 -0.00188 2.07307 A8 2.02319 -0.00010 0.00000 -0.00078 -0.00078 2.02240 A9 1.87372 -0.00011 0.00000 -0.00148 -0.00148 1.87224 A10 1.92111 -0.00046 0.00000 -0.00061 -0.00061 1.92050 A11 1.94436 0.00046 0.00000 0.00067 0.00067 1.94503 A12 1.90627 0.00018 0.00000 -0.00020 -0.00020 1.90606 A13 1.90377 0.00011 0.00000 0.00191 0.00191 1.90568 A14 1.88801 0.00006 0.00000 -0.00010 -0.00010 1.88791 A15 1.89934 -0.00035 0.00000 -0.00170 -0.00170 1.89764 A16 1.90788 -0.00014 0.00000 0.00138 0.00138 1.90926 A17 1.97053 0.00020 0.00000 0.00010 0.00010 1.97063 A18 1.88376 0.00009 0.00000 -0.00145 -0.00145 1.88231 A19 1.93973 0.00001 0.00000 0.00017 0.00017 1.93990 A20 1.89083 0.00023 0.00000 0.00031 0.00031 1.89115 A21 1.86831 -0.00038 0.00000 -0.00060 -0.00061 1.86771 A22 1.91704 0.00000 0.00000 0.00029 0.00029 1.91733 A23 1.93038 -0.00001 0.00000 -0.00019 -0.00019 1.93019 A24 1.93065 0.00003 0.00000 -0.00001 -0.00001 1.93064 A25 1.89534 0.00000 0.00000 -0.00005 -0.00005 1.89529 A26 1.89307 -0.00001 0.00000 0.00008 0.00008 1.89315 A27 1.89655 -0.00001 0.00000 -0.00013 -0.00013 1.89642 A28 1.91300 0.00108 0.00000 0.00289 0.00289 1.91589 A29 1.76503 0.00025 0.00000 -0.00066 -0.00066 1.76437 A30 1.89365 0.00040 0.00000 0.00058 0.00058 1.89423 A31 1.75271 -0.00094 0.00000 0.00127 0.00127 1.75398 D1 -1.08129 0.00015 0.00000 0.00206 0.00206 -1.07923 D2 1.19306 -0.00012 0.00000 -0.00323 -0.00323 1.18982 D3 1.00309 0.00014 0.00000 0.00201 0.00201 1.00510 D4 -3.00574 -0.00013 0.00000 -0.00329 -0.00329 -3.00903 D5 3.10439 0.00015 0.00000 0.00189 0.00189 3.10628 D6 -0.90445 -0.00012 0.00000 -0.00341 -0.00341 -0.90785 D7 1.63603 -0.00003 0.00000 0.00132 0.00132 1.63735 D8 -2.53303 0.00010 0.00000 0.00376 0.00376 -2.52927 D9 -0.43437 0.00007 0.00000 0.00193 0.00193 -0.43244 D10 -0.70384 0.00023 0.00000 0.00587 0.00587 -0.69796 D11 1.41029 0.00035 0.00000 0.00831 0.00831 1.41860 D12 -2.77424 0.00032 0.00000 0.00649 0.00649 -2.76776 D13 1.03013 0.00007 0.00000 -0.01207 -0.01207 1.01806 D14 -2.88619 -0.00011 0.00000 -0.01703 -0.01703 -2.90322 D15 -1.10887 0.00031 0.00000 0.00656 0.00656 -1.10231 D16 3.00564 0.00027 0.00000 0.00523 0.00523 3.01088 D17 0.94420 0.00057 0.00000 0.00687 0.00687 0.95107 D18 1.01535 0.00011 0.00000 0.00752 0.00752 1.02287 D19 -1.15333 0.00006 0.00000 0.00620 0.00620 -1.14713 D20 3.06841 0.00036 0.00000 0.00783 0.00783 3.07624 D21 3.07159 0.00003 0.00000 0.00751 0.00751 3.07909 D22 0.90291 -0.00001 0.00000 0.00618 0.00618 0.90909 D23 -1.15853 0.00028 0.00000 0.00782 0.00782 -1.15072 D24 1.05614 0.00000 0.00000 -0.00061 -0.00061 1.05553 D25 -3.13522 -0.00001 0.00000 -0.00060 -0.00060 -3.13582 D26 -1.03305 -0.00001 0.00000 -0.00089 -0.00089 -1.03394 D27 -1.09498 0.00003 0.00000 -0.00262 -0.00262 -1.09760 D28 0.99685 0.00002 0.00000 -0.00261 -0.00261 0.99424 D29 3.09902 0.00002 0.00000 -0.00290 -0.00290 3.09612 D30 3.12660 -0.00003 0.00000 -0.00273 -0.00273 3.12387 D31 -1.06476 -0.00004 0.00000 -0.00272 -0.00272 -1.06748 D32 1.03741 -0.00004 0.00000 -0.00301 -0.00301 1.03440 D33 -1.19415 0.00037 0.00000 -0.00141 -0.00141 -1.19556 D34 0.86987 0.00038 0.00000 -0.00040 -0.00040 0.86947 D35 2.96310 0.00031 0.00000 -0.00036 -0.00037 2.96273 D36 1.61104 0.00052 0.00000 0.05324 0.05324 1.66429 D37 0.92941 0.00016 0.00000 -0.00892 -0.00892 0.92049 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.089287 0.001800 NO RMS Displacement 0.016075 0.001200 NO Predicted change in Energy=-2.732168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.755285 -1.103104 1.217821 2 1 0 -2.013860 -2.114902 0.892648 3 1 0 -1.230888 -1.167699 2.169659 4 1 0 -2.673199 -0.538923 1.359254 5 6 0 -0.871946 -0.444183 0.194317 6 1 0 -0.452711 0.720819 0.659716 7 6 0 0.471366 -1.056133 -0.105940 8 1 0 0.392354 -1.731674 -0.962045 9 6 0 1.525747 0.022514 -0.408630 10 1 0 1.236579 0.570095 -1.309647 11 6 0 2.923018 -0.540072 -0.537175 12 1 0 2.957961 -1.261100 -1.353063 13 1 0 3.637704 0.253912 -0.744950 14 1 0 3.219838 -1.044597 0.382561 15 8 0 -1.472421 -0.147347 -1.024971 16 8 0 -2.588758 0.709889 -0.815731 17 1 0 -2.189696 1.574819 -0.968206 18 1 0 0.801803 -1.636557 0.755752 19 8 0 1.542892 0.932449 0.681475 20 8 0 0.348590 1.639023 0.685000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093770 0.000000 3 H 1.088651 1.772286 0.000000 4 H 1.086679 1.770920 1.769853 0.000000 5 C 1.504003 2.140779 2.134078 2.147223 0.000000 6 H 2.309735 3.245420 2.540075 2.647049 1.322718 7 C 2.590853 2.880020 2.844022 3.507504 1.506361 8 H 3.123983 3.062126 3.572192 4.026003 2.143190 9 C 3.831126 4.334823 3.957678 4.590400 2.516005 10 H 4.258984 4.756539 4.605854 4.862028 2.781465 11 C 5.028273 5.375616 4.997579 5.908814 3.866009 12 H 5.371135 5.521884 5.474007 6.291913 4.210692 13 H 5.897312 6.342963 5.849710 6.699534 4.659023 14 H 5.045089 5.366315 4.797690 5.994791 4.139882 15 O 2.454303 2.800302 3.362309 2.698097 1.391167 16 O 2.849027 3.350896 3.779114 2.509426 2.302069 17 H 3.484064 4.136150 4.276320 3.180998 2.676620 18 H 2.652692 2.859285 2.520078 3.693867 2.130352 19 O 3.912687 4.688436 3.784068 4.516608 2.822035 20 O 3.497064 4.440298 3.546358 3.785404 2.463783 6 7 8 9 10 6 H 0.000000 7 C 2.144226 0.000000 8 H 3.059243 1.093397 0.000000 9 C 2.354419 1.538447 2.160561 0.000000 10 H 2.599002 2.163118 2.476224 1.093296 0.000000 11 C 3.797096 2.542220 2.829256 1.511751 2.161772 12 H 4.428540 2.789352 2.637551 2.142628 2.513626 13 H 4.350010 3.485721 3.810771 2.151050 2.486816 14 H 4.084253 2.791570 3.205418 2.152824 3.066613 15 O 2.152137 2.334270 2.447742 3.065574 2.816815 16 O 2.596105 3.603747 3.856121 4.191344 3.859624 17 H 2.529143 3.840138 4.195226 4.065378 3.586839 18 H 2.672125 1.090227 1.768481 2.152301 3.053559 19 O 2.006912 2.392206 3.335034 1.420072 2.046875 20 O 1.218944 2.811499 3.751836 2.279216 2.430997 11 12 13 14 15 11 C 0.000000 12 H 1.089393 0.000000 13 H 1.088282 1.768365 0.000000 14 H 1.090212 1.768572 1.769751 0.000000 15 O 4.439827 4.579997 5.133497 4.980311 0.000000 16 O 5.658592 5.910974 6.243537 6.184974 1.422970 17 H 5.549630 5.889731 5.979400 6.160273 1.866430 18 H 2.715418 3.039258 3.724019 2.517257 3.249741 19 O 2.357578 3.309596 2.623611 2.609637 3.629054 20 O 3.587456 4.401503 3.844679 3.941744 3.071026 16 17 18 19 20 16 O 0.000000 17 H 0.964678 0.000000 18 H 4.412626 4.715298 0.000000 19 O 4.400193 4.131138 2.674795 0.000000 20 O 3.426879 3.029869 3.307543 1.387666 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 -1.768916 -1.153492 1.161764 2 1 0 -2.029800 -2.146913 0.785749 3 1 0 -1.250818 -1.267128 2.112460 4 1 0 -2.685261 -0.592693 1.325128 5 6 0 -0.876301 -0.449241 0.177237 6 1 0 -0.454986 0.689576 0.701806 7 6 0 0.466224 -1.051925 -0.144511 8 1 0 0.389700 -1.684281 -1.033210 9 6 0 1.527141 0.035389 -0.387462 10 1 0 1.246030 0.627844 -1.262258 11 6 0 2.922753 -0.526664 -0.534956 12 1 0 2.959731 -1.206951 -1.385026 13 1 0 3.642156 0.273247 -0.699151 14 1 0 3.211584 -1.077069 0.360696 15 8 0 -1.467785 -0.090174 -1.029645 16 8 0 -2.581709 0.760914 -0.785381 17 1 0 -2.177963 1.630430 -0.892781 18 1 0 0.788710 -1.675445 0.689648 19 8 0 1.541335 0.890660 0.746079 20 8 0 0.350096 1.601722 0.777009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5628908 1.0221852 0.9511476 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 510.5460714928 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 = 510.5344285969 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007232 -0.001559 0.000404 Ang= 0.85 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) = -497.829469283 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 0.000009744 0.000013434 -0.000006136 2 1 0.000000780 0.000002957 -0.000000972 3 1 -0.000000728 0.000000779 -0.000005914 4 1 0.000008581 -0.000000240 0.000002825 5 6 0.000100883 -0.000009479 0.000075286 6 1 -0.000127700 -0.000038736 -0.000059232 7 6 -0.000045669 -0.000038071 -0.000027352 8 1 0.000013712 0.000009951 -0.000003624 9 6 0.000031293 0.000027528 0.000028757 10 1 -0.000007534 -0.000009298 0.000004114 11 6 0.000000267 -0.000000101 -0.000012416 12 1 0.000000202 0.000005879 0.000003385 13 1 -0.000001981 -0.000002509 0.000005630 14 1 -0.000005524 -0.000001460 -0.000004858 15 8 -0.000097289 0.000105807 0.000015578 16 8 0.000119961 -0.000064566 -0.000015204 17 1 -0.000013584 -0.000010587 0.000014006 18 1 -0.000008698 0.000001943 -0.000000327 19 8 -0.000019584 -0.000016835 0.000019720 20 8 0.000042868 0.000023604 -0.000033264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127700 RMS 0.000038756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205110 RMS 0.000058818 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 --- -0.18493 0.00187 0.00251 0.00314 0.00805 Eigenvalues --- 0.01103 0.01786 0.02639 0.03467 0.03721 Eigenvalues --- 0.03944 0.04334 0.04417 0.04484 0.05604 Eigenvalues --- 0.05626 0.05902 0.07118 0.07386 0.10582 Eigenvalues --- 0.11401 0.12041 0.12288 0.12932 0.13927 Eigenvalues --- 0.14592 0.14993 0.16490 0.17380 0.18537 Eigenvalues --- 0.19286 0.21880 0.23941 0.24489 0.26160 Eigenvalues --- 0.27524 0.27985 0.29160 0.30817 0.31540 Eigenvalues --- 0.32096 0.32361 0.32984 0.33077 0.33178 Eigenvalues --- 0.33310 0.33556 0.33835 0.34229 0.41799 Eigenvalues --- 0.48061 0.62585 0.71133 1.54916 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 0.94685 -0.14788 -0.09386 -0.09233 0.08749 D13 A30 D9 D17 A21 1 0.06182 -0.05825 -0.05328 -0.05110 0.04876 RFO step: Lambda0=1.558610306D-07 Lambda=-8.39728941D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205247 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000241 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 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R2 2.05725 0.00000 0.00000 -0.00001 -0.00001 2.05724 R3 2.05353 -0.00001 0.00000 -0.00003 -0.00003 2.05350 R4 2.84215 -0.00002 0.00000 -0.00011 -0.00011 2.84204 R5 2.84661 -0.00008 0.00000 -0.00014 -0.00014 2.84647 R6 2.62893 -0.00001 0.00000 0.00010 0.00010 2.62902 R7 2.30347 0.00011 0.00000 -0.00081 -0.00081 2.30266 R8 2.06622 0.00000 0.00000 -0.00004 -0.00004 2.06618 R9 2.90724 -0.00006 0.00000 0.00017 0.00017 2.90741 R10 2.06023 0.00000 0.00000 -0.00002 -0.00002 2.06021 R11 2.06603 -0.00001 0.00000 -0.00001 -0.00001 2.06602 R12 2.85680 -0.00001 0.00000 -0.00003 -0.00003 2.85677 R13 2.68355 -0.00008 0.00000 -0.00013 -0.00013 2.68341 R14 2.05865 -0.00001 0.00000 -0.00002 -0.00002 2.05864 R15 2.05655 0.00000 0.00000 -0.00001 -0.00001 2.05654 R16 2.06020 -0.00001 0.00000 -0.00001 -0.00001 2.06019 R17 2.68902 -0.00013 0.00000 -0.00057 -0.00057 2.68845 R18 1.82298 -0.00002 0.00000 -0.00004 -0.00004 1.82294 R19 2.62231 0.00006 0.00000 0.00015 0.00015 2.62246 A1 1.89539 0.00000 0.00000 -0.00001 -0.00001 1.89538 A2 1.89576 0.00000 0.00000 0.00004 0.00004 1.89579 A3 1.91964 0.00000 0.00000 0.00007 0.00007 1.91970 A4 1.90064 0.00000 0.00000 -0.00003 -0.00003 1.90061 A5 1.91567 0.00000 0.00000 -0.00017 -0.00017 1.91550 A6 1.93609 0.00000 0.00000 0.00010 0.00010 1.93619 A7 2.07307 -0.00002 0.00000 0.00003 0.00003 2.07310 A8 2.02240 0.00000 0.00000 0.00021 0.00021 2.02261 A9 1.87224 0.00004 0.00000 0.00023 0.00023 1.87247 A10 1.92050 0.00012 0.00000 0.00012 0.00012 1.92062 A11 1.94503 -0.00017 0.00000 0.00006 0.00006 1.94509 A12 1.90606 -0.00002 0.00000 -0.00009 -0.00009 1.90597 A13 1.90568 0.00002 0.00000 -0.00014 -0.00014 1.90553 A14 1.88791 -0.00002 0.00000 0.00008 0.00008 1.88798 A15 1.89764 0.00006 0.00000 -0.00003 -0.00003 1.89761 A16 1.90926 0.00004 0.00000 -0.00016 -0.00016 1.90910 A17 1.97063 0.00001 0.00000 -0.00007 -0.00007 1.97056 A18 1.88231 -0.00013 0.00000 0.00011 0.00011 1.88242 A19 1.93990 -0.00002 0.00000 -0.00003 -0.00003 1.93986 A20 1.89115 -0.00003 0.00000 -0.00011 -0.00011 1.89103 A21 1.86771 0.00013 0.00000 0.00028 0.00028 1.86799 A22 1.91733 0.00000 0.00000 -0.00003 -0.00003 1.91729 A23 1.93019 0.00000 0.00000 0.00001 0.00001 1.93020 A24 1.93064 0.00000 0.00000 0.00002 0.00002 1.93066 A25 1.89529 0.00000 0.00000 0.00003 0.00003 1.89531 A26 1.89315 0.00000 0.00000 -0.00003 -0.00003 1.89312 A27 1.89642 0.00000 0.00000 0.00001 0.00001 1.89644 A28 1.91589 -0.00005 0.00000 0.00001 0.00001 1.91590 A29 1.76437 0.00002 0.00000 0.00031 0.00031 1.76467 A30 1.89423 -0.00021 0.00000 -0.00028 -0.00028 1.89395 A31 1.75398 0.00016 0.00000 -0.00023 -0.00023 1.75376 D1 -1.07923 -0.00002 0.00000 -0.00074 -0.00074 -1.07997 D2 1.18982 0.00002 0.00000 -0.00011 -0.00011 1.18971 D3 1.00510 -0.00002 0.00000 -0.00082 -0.00082 1.00428 D4 -3.00903 0.00002 0.00000 -0.00019 -0.00019 -3.00922 D5 3.10628 -0.00002 0.00000 -0.00090 -0.00090 3.10538 D6 -0.90785 0.00001 0.00000 -0.00027 -0.00027 -0.90812 D7 1.63735 0.00001 0.00000 0.00322 0.00322 1.64058 D8 -2.52927 0.00001 0.00000 0.00316 0.00316 -2.52610 D9 -0.43244 -0.00003 0.00000 0.00311 0.00311 -0.42933 D10 -0.69796 -0.00001 0.00000 0.00264 0.00264 -0.69532 D11 1.41860 -0.00001 0.00000 0.00259 0.00259 1.42119 D12 -2.76776 -0.00005 0.00000 0.00253 0.00253 -2.76522 D13 1.01806 -0.00001 0.00000 -0.00121 -0.00121 1.01685 D14 -2.90322 0.00000 0.00000 -0.00074 -0.00074 -2.90397 D15 -1.10231 -0.00006 0.00000 -0.00163 -0.00163 -1.10394 D16 3.01088 -0.00007 0.00000 -0.00142 -0.00142 3.00946 D17 0.95107 -0.00015 0.00000 -0.00179 -0.00179 0.94927 D18 1.02287 0.00000 0.00000 -0.00153 -0.00153 1.02134 D19 -1.14713 -0.00001 0.00000 -0.00132 -0.00132 -1.14845 D20 3.07624 -0.00009 0.00000 -0.00170 -0.00170 3.07455 D21 3.07909 0.00002 0.00000 -0.00154 -0.00154 3.07756 D22 0.90909 0.00002 0.00000 -0.00133 -0.00133 0.90777 D23 -1.15072 -0.00006 0.00000 -0.00170 -0.00170 -1.15242 D24 1.05553 0.00004 0.00000 0.00043 0.00043 1.05595 D25 -3.13582 0.00004 0.00000 0.00044 0.00044 -3.13538 D26 -1.03394 0.00004 0.00000 0.00048 0.00048 -1.03346 D27 -1.09760 0.00000 0.00000 0.00071 0.00071 -1.09689 D28 0.99424 0.00000 0.00000 0.00073 0.00073 0.99497 D29 3.09612 0.00000 0.00000 0.00077 0.00077 3.09689 D30 3.12387 -0.00004 0.00000 0.00070 0.00070 3.12457 D31 -1.06748 -0.00003 0.00000 0.00072 0.00072 -1.06676 D32 1.03440 -0.00003 0.00000 0.00076 0.00076 1.03516 D33 -1.19556 -0.00005 0.00000 -0.00098 -0.00098 -1.19654 D34 0.86947 -0.00009 0.00000 -0.00117 -0.00117 0.86830 D35 2.96273 -0.00006 0.00000 -0.00111 -0.00111 2.96162 D36 1.66429 -0.00002 0.00000 -0.00055 -0.00055 1.66374 D37 0.92049 -0.00013 0.00000 0.00118 0.00118 0.92167 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.006389 0.001800 NO RMS Displacement 0.002053 0.001200 NO Predicted change in Energy=-3.419338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754055 -1.102260 1.218455 2 1 0 -2.013522 -2.114138 0.894240 3 1 0 -1.228136 -1.166546 2.169466 4 1 0 -2.671502 -0.537655 1.361107 5 6 0 -0.871978 -0.444232 0.193378 6 1 0 -0.453330 0.721925 0.657476 7 6 0 0.471014 -1.056242 -0.107812 8 1 0 0.391947 -1.730104 -0.965209 9 6 0 1.526094 0.022451 -0.408344 10 1 0 1.238077 0.570668 -1.309335 11 6 0 2.923307 -0.540490 -0.535767 12 1 0 2.959019 -1.260478 -1.352530 13 1 0 3.638567 0.253481 -0.741569 14 1 0 3.218724 -1.046348 0.383681 15 8 0 -1.473835 -0.147808 -1.025387 16 8 0 -2.590326 0.708484 -0.815156 17 1 0 -2.192150 1.573831 -0.967459 18 1 0 0.800974 -1.638373 0.752899 19 8 0 1.541993 0.931727 0.682237 20 8 0 0.348207 1.639337 0.683476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093772 0.000000 3 H 1.088644 1.772277 0.000000 4 H 1.086663 1.770933 1.769818 0.000000 5 C 1.503943 2.140775 2.133896 2.147232 0.000000 6 H 2.309596 3.245537 2.540228 2.646115 1.323093 7 C 2.590760 2.880307 2.843461 3.507430 1.506286 8 H 3.125365 3.064525 3.573297 4.027208 2.143198 9 C 3.830252 4.334814 3.955325 4.589606 2.516070 10 H 4.259257 4.757817 4.604582 4.862556 2.782176 11 C 5.026987 5.375274 4.994468 5.907625 3.865890 12 H 5.371039 5.522940 5.472252 6.291984 4.211012 13 H 5.895770 6.342523 5.845972 6.698068 4.658964 14 H 5.042669 5.364442 4.793541 5.992403 4.139155 15 O 2.454451 2.800480 3.362333 2.698471 1.391218 16 O 2.848458 3.349915 3.778792 2.509098 2.301871 17 H 3.483046 4.135088 4.275429 3.179681 2.676374 18 H 2.651855 2.857922 2.519240 3.693182 2.130213 19 O 3.910060 4.686569 3.779975 4.513700 2.821259 20 O 3.496007 4.439680 3.544855 3.783797 2.463799 6 7 8 9 10 6 H 0.000000 7 C 2.145216 0.000000 8 H 3.059419 1.093377 0.000000 9 C 2.354433 1.538535 2.160518 0.000000 10 H 2.598477 2.163072 2.475462 1.093289 0.000000 11 C 3.797262 2.542221 2.829732 1.511735 2.161731 12 H 4.428789 2.789481 2.638261 2.142584 2.513285 13 H 4.349757 3.485744 3.811189 2.151036 2.487029 14 H 4.084818 2.791339 3.205885 2.152820 3.066596 15 O 2.151719 2.334446 2.447126 3.067459 2.819806 16 O 2.595299 3.603664 3.855279 4.192976 3.862626 17 H 2.527777 3.840406 4.194467 4.067521 3.590219 18 H 2.674582 1.090217 1.768506 2.152352 3.053478 19 O 2.006476 2.392319 3.334971 1.420001 2.046726 20 O 1.218517 2.812003 3.751427 2.278993 2.430065 11 12 13 14 15 11 C 0.000000 12 H 1.089385 0.000000 13 H 1.088274 1.768369 0.000000 14 H 1.090206 1.768539 1.769749 0.000000 15 O 4.441710 4.582057 5.135975 4.981261 0.000000 16 O 5.660224 5.912766 6.245922 6.185605 1.422668 17 H 5.551992 5.892039 5.982609 6.161857 1.866380 18 H 2.714830 3.038551 3.723503 2.516412 3.249438 19 O 2.357750 3.309683 2.623521 2.610239 3.629958 20 O 3.587386 4.401202 3.844192 3.942417 3.071472 16 17 18 19 20 16 O 0.000000 17 H 0.964659 0.000000 18 H 4.412193 4.715579 0.000000 19 O 4.400918 4.132507 2.675727 0.000000 20 O 3.427443 3.030395 3.309561 1.387745 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 -1.766813 -1.151789 1.164101 2 1 0 -2.028485 -2.145736 0.790025 3 1 0 -1.246901 -1.264092 2.113957 4 1 0 -2.682771 -0.590672 1.328438 5 6 0 -0.875875 -0.449070 0.177055 6 1 0 -0.455234 0.691541 0.699207 7 6 0 0.466377 -1.051777 -0.145439 8 1 0 0.389703 -1.683232 -1.034741 9 6 0 1.527679 0.035477 -0.387527 10 1 0 1.247355 0.627691 -1.262731 11 6 0 2.923306 -0.526823 -0.533781 12 1 0 2.960973 -1.206810 -1.384050 13 1 0 3.643054 0.272978 -0.696940 14 1 0 3.211093 -1.077648 0.361942 15 8 0 -1.469153 -0.091677 -1.029502 16 8 0 -2.583356 0.758408 -0.784775 17 1 0 -2.180711 1.628323 -0.892906 18 1 0 0.788747 -1.676111 0.688142 19 8 0 1.540750 0.891124 0.745654 20 8 0 0.349902 1.603102 0.774024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5639027 1.0219904 0.9509946 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 510.5461896888 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 = 510.5345467627 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000551 -0.000141 -0.000159 Ang= 0.07 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) = -497.829469551 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.000000642 0.000004281 0.000003548 2 1 0.000001139 0.000000188 -0.000002381 3 1 -0.000000732 -0.000001147 -0.000000511 4 1 -0.000000996 -0.000001454 -0.000000344 5 6 -0.000005091 0.000017473 -0.000016473 6 1 0.000017052 -0.000006841 0.000007540 7 6 0.000004591 0.000007885 0.000007808 8 1 -0.000003422 0.000000955 -0.000000408 9 6 0.000001203 0.000005411 0.000004777 10 1 0.000000622 -0.000001891 -0.000001588 11 6 -0.000000463 -0.000000043 0.000002799 12 1 0.000000863 0.000000457 -0.000000433 13 1 -0.000000081 0.000001019 0.000001111 14 1 0.000000107 -0.000000063 0.000000674 15 8 0.000020246 -0.000019809 0.000000128 16 8 -0.000020697 0.000012589 0.000004428 17 1 0.000001716 0.000004972 -0.000001687 18 1 0.000002281 -0.000002348 -0.000002317 19 8 0.000009386 0.000002609 -0.000005511 20 8 -0.000027081 -0.000024243 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027081 RMS 0.000008339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057903 RMS 0.000014619 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 --- -0.18581 0.00189 0.00219 0.00258 0.00818 Eigenvalues --- 0.01119 0.01787 0.02653 0.03472 0.03719 Eigenvalues --- 0.03948 0.04334 0.04417 0.04484 0.05604 Eigenvalues --- 0.05626 0.05905 0.07117 0.07386 0.10583 Eigenvalues --- 0.11403 0.12042 0.12288 0.12933 0.13926 Eigenvalues --- 0.14593 0.14997 0.16496 0.17377 0.18537 Eigenvalues --- 0.19288 0.21883 0.23944 0.24490 0.26166 Eigenvalues --- 0.27529 0.28019 0.29175 0.30836 0.31549 Eigenvalues --- 0.32097 0.32370 0.32984 0.33077 0.33178 Eigenvalues --- 0.33309 0.33560 0.33834 0.34228 0.41872 Eigenvalues --- 0.48057 0.62560 0.71132 1.55027 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 0.94684 -0.14785 -0.09366 -0.09241 0.08761 D13 A30 D17 D9 A21 1 0.06071 -0.05819 -0.05200 -0.05119 0.04955 RFO step: Lambda0=9.388577277D-10 Lambda=-3.27194982D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018932 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R2 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.84204 0.00000 0.00000 0.00001 0.00001 2.84206 R5 2.84647 0.00001 0.00000 0.00002 0.00002 2.84648 R6 2.62902 0.00000 0.00000 -0.00004 -0.00004 2.62898 R7 2.30266 -0.00001 0.00000 -0.00007 -0.00007 2.30259 R8 2.06618 0.00000 0.00000 0.00000 0.00000 2.06619 R9 2.90741 -0.00002 0.00000 0.00001 0.00001 2.90742 R10 2.06021 0.00000 0.00000 0.00000 0.00000 2.06021 R11 2.06602 0.00000 0.00000 0.00001 0.00001 2.06602 R12 2.85677 0.00000 0.00000 0.00001 0.00001 2.85677 R13 2.68341 -0.00002 0.00000 -0.00002 -0.00002 2.68339 R14 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 R15 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 R16 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R17 2.68845 0.00003 0.00000 0.00013 0.00013 2.68858 R18 1.82294 0.00001 0.00000 0.00001 0.00001 1.82296 R19 2.62246 -0.00001 0.00000 0.00001 0.00001 2.62247 A1 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A2 1.89579 0.00000 0.00000 0.00000 0.00000 1.89579 A3 1.91970 0.00000 0.00000 -0.00001 -0.00001 1.91969 A4 1.90061 0.00000 0.00000 0.00000 0.00000 1.90062 A5 1.91550 0.00000 0.00000 0.00002 0.00002 1.91552 A6 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 A7 2.07310 0.00001 0.00000 0.00004 0.00004 2.07313 A8 2.02261 0.00000 0.00000 0.00001 0.00001 2.02262 A9 1.87247 0.00000 0.00000 0.00002 0.00002 1.87248 A10 1.92062 0.00001 0.00000 -0.00007 -0.00007 1.92056 A11 1.94509 -0.00005 0.00000 0.00003 0.00003 1.94512 A12 1.90597 0.00002 0.00000 0.00005 0.00005 1.90602 A13 1.90553 0.00002 0.00000 -0.00005 -0.00005 1.90549 A14 1.88798 -0.00001 0.00000 -0.00002 -0.00002 1.88797 A15 1.89761 0.00001 0.00000 0.00005 0.00005 1.89766 A16 1.90910 -0.00001 0.00000 -0.00003 -0.00003 1.90907 A17 1.97056 0.00004 0.00000 -0.00002 -0.00002 1.97054 A18 1.88242 -0.00004 0.00000 0.00006 0.00006 1.88249 A19 1.93986 -0.00001 0.00000 -0.00001 -0.00001 1.93985 A20 1.89103 0.00001 0.00000 0.00004 0.00004 1.89108 A21 1.86799 0.00001 0.00000 -0.00003 -0.00003 1.86795 A22 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A23 1.93020 0.00000 0.00000 -0.00001 -0.00001 1.93019 A24 1.93066 0.00000 0.00000 0.00001 0.00001 1.93067 A25 1.89531 0.00000 0.00000 -0.00001 -0.00001 1.89531 A26 1.89312 0.00000 0.00000 0.00001 0.00001 1.89312 A27 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A28 1.91590 0.00000 0.00000 -0.00003 -0.00003 1.91587 A29 1.76467 0.00000 0.00000 -0.00004 -0.00004 1.76463 A30 1.89395 -0.00006 0.00000 0.00002 0.00002 1.89397 A31 1.75376 -0.00004 0.00000 0.00000 0.00000 1.75375 D1 -1.07997 0.00000 0.00000 -0.00005 -0.00005 -1.08002 D2 1.18971 0.00000 0.00000 0.00003 0.00003 1.18974 D3 1.00428 0.00000 0.00000 -0.00004 -0.00004 1.00424 D4 -3.00922 0.00000 0.00000 0.00003 0.00003 -3.00919 D5 3.10538 0.00000 0.00000 -0.00004 -0.00004 3.10535 D6 -0.90812 0.00000 0.00000 0.00004 0.00004 -0.90808 D7 1.64058 0.00001 0.00000 0.00009 0.00009 1.64067 D8 -2.52610 0.00000 0.00000 0.00001 0.00001 -2.52610 D9 -0.42933 0.00000 0.00000 0.00012 0.00012 -0.42921 D10 -0.69532 0.00001 0.00000 0.00003 0.00003 -0.69529 D11 1.42119 0.00000 0.00000 -0.00006 -0.00006 1.42113 D12 -2.76522 0.00000 0.00000 0.00006 0.00006 -2.76517 D13 1.01685 0.00000 0.00000 0.00026 0.00026 1.01711 D14 -2.90397 0.00001 0.00000 0.00034 0.00034 -2.90363 D15 -1.10394 0.00001 0.00000 -0.00020 -0.00020 -1.10414 D16 3.00946 0.00001 0.00000 -0.00014 -0.00014 3.00932 D17 0.94927 0.00000 0.00000 -0.00013 -0.00013 0.94914 D18 1.02134 0.00000 0.00000 -0.00030 -0.00030 1.02104 D19 -1.14845 0.00000 0.00000 -0.00024 -0.00024 -1.14869 D20 3.07455 -0.00001 0.00000 -0.00023 -0.00023 3.07432 D21 3.07756 0.00001 0.00000 -0.00032 -0.00032 3.07724 D22 0.90777 0.00000 0.00000 -0.00026 -0.00026 0.90751 D23 -1.15242 0.00000 0.00000 -0.00025 -0.00025 -1.15266 D24 1.05595 0.00001 0.00000 0.00020 0.00020 1.05616 D25 -3.13538 0.00001 0.00000 0.00019 0.00019 -3.13519 D26 -1.03346 0.00001 0.00000 0.00019 0.00019 -1.03327 D27 -1.09689 0.00000 0.00000 0.00027 0.00027 -1.09661 D28 0.99497 0.00000 0.00000 0.00026 0.00026 0.99523 D29 3.09689 0.00000 0.00000 0.00026 0.00026 3.09715 D30 3.12457 -0.00001 0.00000 0.00025 0.00025 3.12482 D31 -1.06676 -0.00001 0.00000 0.00023 0.00023 -1.06653 D32 1.03516 -0.00001 0.00000 0.00023 0.00023 1.03539 D33 -1.19654 0.00005 0.00000 0.00031 0.00031 -1.19622 D34 0.86830 0.00002 0.00000 0.00033 0.00033 0.86864 D35 2.96162 0.00003 0.00000 0.00033 0.00033 2.96194 D36 1.66374 0.00000 0.00000 -0.00008 -0.00008 1.66366 D37 0.92167 0.00002 0.00000 -0.00003 -0.00003 0.92164 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.589032D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5039 -DE/DX = 0.0 ! ! R5 R(5,7) 1.5063 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3912 -DE/DX = 0.0 ! ! R7 R(6,20) 1.2185 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0934 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5385 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5117 -DE/DX = 0.0 ! ! R13 R(9,19) 1.42 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4227 -DE/DX = 0.0 ! ! R18 R(16,17) 0.9647 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5973 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.621 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9909 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8972 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7501 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.9358 -DE/DX = 0.0 ! ! A7 A(1,5,7) 118.7797 -DE/DX = 0.0 ! ! A8 A(1,5,15) 115.887 -DE/DX = 0.0 ! ! A9 A(7,5,15) 107.2844 -DE/DX = 0.0 ! ! A10 A(5,7,8) 110.0435 -DE/DX = 0.0 ! ! A11 A(5,7,9) 111.4456 -DE/DX = 0.0 ! ! A12 A(5,7,18) 109.204 -DE/DX = 0.0 ! ! A13 A(8,7,9) 109.179 -DE/DX = 0.0 ! ! A14 A(8,7,18) 108.1735 -DE/DX = 0.0 ! ! A15 A(9,7,18) 108.7253 -DE/DX = 0.0 ! ! A16 A(7,9,10) 109.3833 -DE/DX = 0.0 ! ! A17 A(7,9,11) 112.9048 -DE/DX = 0.0 ! ! A18 A(7,9,19) 107.8548 -DE/DX = 0.0 ! ! A19 A(10,9,11) 111.146 -DE/DX = 0.0 ! ! A20 A(10,9,19) 108.3481 -DE/DX = 0.0 ! ! A21 A(11,9,19) 107.0278 -DE/DX = 0.0 ! ! A22 A(9,11,12) 109.8528 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.5923 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.6185 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.5935 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.4675 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6578 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.7731 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.1083 -DE/DX = 0.0 ! ! A30 A(9,19,20) 108.5154 -DE/DX = -0.0001 ! ! A31 A(6,20,19) 100.4829 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -61.8777 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 68.1655 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 57.541 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -172.4158 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 177.9253 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -52.0315 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 93.9981 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -144.7351 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) -24.5988 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) -39.8388 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 81.428 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -158.4357 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 58.2613 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -166.3851 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) -63.251 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) 172.4294 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) 54.3894 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) 58.5182 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -65.8014 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 176.1586 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) 176.3309 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 52.0113 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -66.0287 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 60.5017 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) -179.644 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -59.2129 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -62.847 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 57.0073 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 177.4385 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) 179.0246 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) -61.1211 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) 59.3101 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) -68.5565 -DE/DX = 0.0001 ! ! D34 D(10,9,19,20) 49.75 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) 169.6881 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) 95.3252 -DE/DX = 0.0 ! ! D37 D(9,19,20,6) 52.8079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754055 -1.102260 1.218455 2 1 0 -2.013522 -2.114138 0.894240 3 1 0 -1.228136 -1.166546 2.169466 4 1 0 -2.671502 -0.537655 1.361107 5 6 0 -0.871978 -0.444232 0.193378 6 1 0 -0.453330 0.721925 0.657476 7 6 0 0.471014 -1.056242 -0.107812 8 1 0 0.391947 -1.730104 -0.965209 9 6 0 1.526094 0.022451 -0.408344 10 1 0 1.238077 0.570668 -1.309335 11 6 0 2.923307 -0.540490 -0.535767 12 1 0 2.959019 -1.260478 -1.352530 13 1 0 3.638567 0.253481 -0.741569 14 1 0 3.218724 -1.046348 0.383681 15 8 0 -1.473835 -0.147808 -1.025387 16 8 0 -2.590326 0.708484 -0.815156 17 1 0 -2.192150 1.573831 -0.967459 18 1 0 0.800974 -1.638373 0.752899 19 8 0 1.541993 0.931727 0.682237 20 8 0 0.348207 1.639337 0.683476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093772 0.000000 3 H 1.088644 1.772277 0.000000 4 H 1.086663 1.770933 1.769818 0.000000 5 C 1.503943 2.140775 2.133896 2.147232 0.000000 6 H 2.309596 3.245537 2.540228 2.646115 1.323093 7 C 2.590760 2.880307 2.843461 3.507430 1.506286 8 H 3.125365 3.064525 3.573297 4.027208 2.143198 9 C 3.830252 4.334814 3.955325 4.589606 2.516070 10 H 4.259257 4.757817 4.604582 4.862556 2.782176 11 C 5.026987 5.375274 4.994468 5.907625 3.865890 12 H 5.371039 5.522940 5.472252 6.291984 4.211012 13 H 5.895770 6.342523 5.845972 6.698068 4.658964 14 H 5.042669 5.364442 4.793541 5.992403 4.139155 15 O 2.454451 2.800480 3.362333 2.698471 1.391218 16 O 2.848458 3.349915 3.778792 2.509098 2.301871 17 H 3.483046 4.135088 4.275429 3.179681 2.676374 18 H 2.651855 2.857922 2.519240 3.693182 2.130213 19 O 3.910060 4.686569 3.779975 4.513700 2.821259 20 O 3.496007 4.439680 3.544855 3.783797 2.463799 6 7 8 9 10 6 H 0.000000 7 C 2.145216 0.000000 8 H 3.059419 1.093377 0.000000 9 C 2.354433 1.538535 2.160518 0.000000 10 H 2.598477 2.163072 2.475462 1.093289 0.000000 11 C 3.797262 2.542221 2.829732 1.511735 2.161731 12 H 4.428789 2.789481 2.638261 2.142584 2.513285 13 H 4.349757 3.485744 3.811189 2.151036 2.487029 14 H 4.084818 2.791339 3.205885 2.152820 3.066596 15 O 2.151719 2.334446 2.447126 3.067459 2.819806 16 O 2.595299 3.603664 3.855279 4.192976 3.862626 17 H 2.527777 3.840406 4.194467 4.067521 3.590219 18 H 2.674582 1.090217 1.768506 2.152352 3.053478 19 O 2.006476 2.392319 3.334971 1.420001 2.046726 20 O 1.218517 2.812003 3.751427 2.278993 2.430065 11 12 13 14 15 11 C 0.000000 12 H 1.089385 0.000000 13 H 1.088274 1.768369 0.000000 14 H 1.090206 1.768539 1.769749 0.000000 15 O 4.441710 4.582057 5.135975 4.981261 0.000000 16 O 5.660224 5.912766 6.245922 6.185605 1.422668 17 H 5.551992 5.892039 5.982609 6.161857 1.866380 18 H 2.714830 3.038551 3.723503 2.516412 3.249438 19 O 2.357750 3.309683 2.623521 2.610239 3.629958 20 O 3.587386 4.401202 3.844192 3.942417 3.071472 16 17 18 19 20 16 O 0.000000 17 H 0.964659 0.000000 18 H 4.412193 4.715579 0.000000 19 O 4.400918 4.132507 2.675727 0.000000 20 O 3.427443 3.030395 3.309561 1.387745 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 -1.766813 -1.151789 1.164101 2 1 0 -2.028485 -2.145736 0.790025 3 1 0 -1.246901 -1.264092 2.113957 4 1 0 -2.682771 -0.590672 1.328438 5 6 0 -0.875875 -0.449070 0.177055 6 1 0 -0.455234 0.691541 0.699207 7 6 0 0.466377 -1.051777 -0.145439 8 1 0 0.389703 -1.683232 -1.034741 9 6 0 1.527679 0.035477 -0.387527 10 1 0 1.247355 0.627691 -1.262731 11 6 0 2.923306 -0.526823 -0.533781 12 1 0 2.960973 -1.206810 -1.384050 13 1 0 3.643054 0.272978 -0.696940 14 1 0 3.211093 -1.077648 0.361942 15 8 0 -1.469153 -0.091677 -1.029502 16 8 0 -2.583356 0.758408 -0.784775 17 1 0 -2.180711 1.628323 -0.892906 18 1 0 0.788747 -1.676111 0.688142 19 8 0 1.540750 0.891124 0.745654 20 8 0 0.349902 1.603102 0.774024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5639027 1.0219904 0.9509946 ********************************************************************** 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 -- -19.34031 -19.32475 -19.32054 -19.30629 -10.36721 Alpha occ. eigenvalues -- -10.35354 -10.30706 -10.29181 -10.28942 -1.26216 Alpha occ. eigenvalues -- -1.24576 -1.04663 -0.99624 -0.90302 -0.85309 Alpha occ. eigenvalues -- -0.81135 -0.71111 -0.70823 -0.65546 -0.61640 Alpha occ. eigenvalues -- -0.59145 -0.58585 -0.56052 -0.53551 -0.53167 Alpha occ. eigenvalues -- -0.51186 -0.50253 -0.49387 -0.48907 -0.47870 Alpha occ. eigenvalues -- -0.45837 -0.44096 -0.41978 -0.40127 -0.39655 Alpha occ. eigenvalues -- -0.35109 -0.29718 Alpha virt. eigenvalues -- 0.02875 0.03379 0.03627 0.04199 0.05101 Alpha virt. eigenvalues -- 0.05433 0.05647 0.06606 0.07101 0.07704 Alpha virt. eigenvalues -- 0.08032 0.09454 0.10097 0.10227 0.10965 Alpha virt. eigenvalues -- 0.11202 0.12059 0.12374 0.12598 0.13168 Alpha virt. eigenvalues -- 0.13722 0.13972 0.14294 0.14693 0.15171 Alpha virt. eigenvalues -- 0.15424 0.15730 0.16281 0.16920 0.17859 Alpha virt. eigenvalues -- 0.18388 0.19104 0.19838 0.19918 0.20419 Alpha virt. eigenvalues -- 0.20965 0.21432 0.22322 0.22437 0.23152 Alpha virt. eigenvalues -- 0.23435 0.24015 0.24807 0.25191 0.25249 Alpha virt. eigenvalues -- 0.25830 0.26738 0.27062 0.27301 0.28144 Alpha virt. eigenvalues -- 0.28389 0.28668 0.28967 0.30440 0.30900 Alpha virt. eigenvalues -- 0.31302 0.31824 0.32031 0.33063 0.33778 Alpha virt. eigenvalues -- 0.34077 0.34132 0.35035 0.35466 0.35649 Alpha virt. eigenvalues -- 0.36253 0.36892 0.37631 0.37769 0.37894 Alpha virt. eigenvalues -- 0.38095 0.38413 0.39318 0.39933 0.40130 Alpha virt. eigenvalues -- 0.40734 0.41045 0.41514 0.41724 0.42445 Alpha virt. eigenvalues -- 0.43038 0.43066 0.43409 0.43890 0.44654 Alpha virt. eigenvalues -- 0.45253 0.46168 0.46652 0.46794 0.47271 Alpha virt. eigenvalues -- 0.47796 0.48060 0.48958 0.49474 0.49729 Alpha virt. eigenvalues -- 0.50152 0.50347 0.51049 0.51882 0.52161 Alpha virt. eigenvalues -- 0.52902 0.53267 0.54175 0.54360 0.55448 Alpha virt. eigenvalues -- 0.55693 0.56492 0.57025 0.57628 0.58321 Alpha virt. eigenvalues -- 0.58784 0.59256 0.59760 0.60896 0.61853 Alpha virt. eigenvalues -- 0.62718 0.63417 0.63846 0.63927 0.64620 Alpha virt. eigenvalues -- 0.65461 0.66011 0.67200 0.68468 0.70250 Alpha virt. eigenvalues -- 0.71039 0.71232 0.71553 0.72911 0.73727 Alpha virt. eigenvalues -- 0.73998 0.75516 0.75654 0.76007 0.77282 Alpha virt. eigenvalues -- 0.77594 0.78243 0.78862 0.79411 0.80401 Alpha virt. eigenvalues -- 0.81133 0.81655 0.82225 0.82848 0.83081 Alpha virt. eigenvalues -- 0.83791 0.84552 0.84899 0.85695 0.86422 Alpha virt. eigenvalues -- 0.86467 0.87783 0.88183 0.89715 0.89757 Alpha virt. eigenvalues -- 0.90413 0.91101 0.91532 0.91998 0.92711 Alpha virt. eigenvalues -- 0.92793 0.93745 0.94183 0.94755 0.95862 Alpha virt. eigenvalues -- 0.96311 0.96827 0.97467 0.98247 0.98747 Alpha virt. eigenvalues -- 0.98819 1.00163 1.00669 1.00921 1.01797 Alpha virt. eigenvalues -- 1.01983 1.02833 1.03118 1.03463 1.04978 Alpha virt. eigenvalues -- 1.05236 1.05720 1.07173 1.07219 1.08508 Alpha virt. eigenvalues -- 1.09012 1.09518 1.10191 1.10616 1.11693 Alpha virt. eigenvalues -- 1.12315 1.12769 1.13740 1.15187 1.15691 Alpha virt. eigenvalues -- 1.15879 1.16460 1.17838 1.18100 1.19289 Alpha virt. eigenvalues -- 1.19668 1.20515 1.22309 1.22869 1.23101 Alpha virt. eigenvalues -- 1.23579 1.23965 1.25243 1.25287 1.26025 Alpha virt. eigenvalues -- 1.26789 1.27437 1.27801 1.28884 1.30069 Alpha virt. eigenvalues -- 1.30732 1.31914 1.32989 1.33396 1.34653 Alpha virt. eigenvalues -- 1.36188 1.36493 1.36775 1.38268 1.39135 Alpha virt. eigenvalues -- 1.40153 1.40634 1.42187 1.42619 1.42893 Alpha virt. eigenvalues -- 1.44093 1.44880 1.45740 1.46484 1.47214 Alpha virt. eigenvalues -- 1.48154 1.48181 1.49734 1.50129 1.50483 Alpha virt. eigenvalues -- 1.51693 1.52711 1.53429 1.54629 1.55139 Alpha virt. eigenvalues -- 1.55648 1.55955 1.56489 1.57021 1.58013 Alpha virt. eigenvalues -- 1.58092 1.58770 1.59387 1.60005 1.60270 Alpha virt. eigenvalues -- 1.61416 1.62381 1.63102 1.64011 1.64504 Alpha virt. eigenvalues -- 1.64942 1.66166 1.66483 1.67386 1.68189 Alpha virt. eigenvalues -- 1.69036 1.69950 1.70714 1.71361 1.72287 Alpha virt. eigenvalues -- 1.73199 1.74195 1.74301 1.75166 1.75777 Alpha virt. eigenvalues -- 1.76190 1.78018 1.78683 1.79406 1.80480 Alpha virt. eigenvalues -- 1.81583 1.81805 1.82681 1.83782 1.85069 Alpha virt. eigenvalues -- 1.85998 1.86589 1.88325 1.88696 1.90239 Alpha virt. eigenvalues -- 1.90707 1.92384 1.92786 1.93291 1.95985 Alpha virt. eigenvalues -- 1.96992 1.98656 1.99074 1.99418 2.00211 Alpha virt. eigenvalues -- 2.01417 2.01886 2.03542 2.05231 2.07203 Alpha virt. eigenvalues -- 2.08132 2.08736 2.09739 2.10139 2.10636 Alpha virt. eigenvalues -- 2.11710 2.12506 2.14012 2.14840 2.15676 Alpha virt. eigenvalues -- 2.16570 2.17448 2.19123 2.20523 2.21015 Alpha virt. eigenvalues -- 2.21978 2.23258 2.25497 2.26971 2.27764 Alpha virt. eigenvalues -- 2.28042 2.30390 2.31327 2.32424 2.34706 Alpha virt. eigenvalues -- 2.35871 2.36540 2.38129 2.39236 2.41160 Alpha virt. eigenvalues -- 2.42498 2.44304 2.44498 2.45692 2.47617 Alpha virt. eigenvalues -- 2.48351 2.49186 2.50487 2.51199 2.54938 Alpha virt. eigenvalues -- 2.55659 2.55877 2.59285 2.59748 2.61945 Alpha virt. eigenvalues -- 2.63578 2.65100 2.65947 2.67122 2.68355 Alpha virt. eigenvalues -- 2.71032 2.72653 2.74138 2.75190 2.76817 Alpha virt. eigenvalues -- 2.78297 2.80529 2.81513 2.82740 2.84220 Alpha virt. eigenvalues -- 2.85850 2.87775 2.89377 2.91891 2.92648 Alpha virt. eigenvalues -- 2.95410 2.97245 2.99804 3.01423 3.02697 Alpha virt. eigenvalues -- 3.05423 3.08224 3.10186 3.12035 3.13137 Alpha virt. eigenvalues -- 3.16407 3.16848 3.18931 3.20147 3.21102 Alpha virt. eigenvalues -- 3.23445 3.24794 3.25928 3.28929 3.30154 Alpha virt. eigenvalues -- 3.31763 3.32192 3.33171 3.34710 3.35702 Alpha virt. eigenvalues -- 3.36204 3.38089 3.41604 3.42418 3.44472 Alpha virt. eigenvalues -- 3.45001 3.46521 3.47022 3.48917 3.49426 Alpha virt. eigenvalues -- 3.49804 3.50973 3.52248 3.53266 3.53820 Alpha virt. eigenvalues -- 3.56093 3.57025 3.57988 3.59540 3.60836 Alpha virt. eigenvalues -- 3.62490 3.64131 3.65878 3.67427 3.68147 Alpha virt. eigenvalues -- 3.69096 3.70562 3.70973 3.72739 3.73664 Alpha virt. eigenvalues -- 3.74491 3.75731 3.77194 3.78615 3.80618 Alpha virt. eigenvalues -- 3.81837 3.83281 3.84165 3.85430 3.88220 Alpha virt. eigenvalues -- 3.89329 3.91089 3.92594 3.94231 3.94737 Alpha virt. eigenvalues -- 3.96271 3.97327 3.99862 4.00184 4.01806 Alpha virt. eigenvalues -- 4.02031 4.03104 4.05392 4.06197 4.06723 Alpha virt. eigenvalues -- 4.08511 4.09201 4.10843 4.12308 4.13005 Alpha virt. eigenvalues -- 4.14064 4.16047 4.17339 4.19071 4.19824 Alpha virt. eigenvalues -- 4.20386 4.23108 4.23567 4.24601 4.26670 Alpha virt. eigenvalues -- 4.30428 4.30979 4.32289 4.33123 4.34318 Alpha virt. eigenvalues -- 4.35312 4.37852 4.38358 4.39228 4.42792 Alpha virt. eigenvalues -- 4.44526 4.46899 4.47625 4.49385 4.50095 Alpha virt. eigenvalues -- 4.51856 4.54063 4.54900 4.55643 4.57081 Alpha virt. eigenvalues -- 4.58385 4.59046 4.60819 4.62046 4.62359 Alpha virt. eigenvalues -- 4.62871 4.64592 4.66709 4.67750 4.71173 Alpha virt. eigenvalues -- 4.72393 4.75358 4.75722 4.77746 4.78468 Alpha virt. eigenvalues -- 4.79835 4.81896 4.83878 4.86014 4.88426 Alpha virt. eigenvalues -- 4.91134 4.93738 4.94498 4.96275 4.97252 Alpha virt. eigenvalues -- 4.98853 5.00443 5.01866 5.03049 5.05296 Alpha virt. eigenvalues -- 5.05742 5.07823 5.09182 5.11102 5.11640 Alpha virt. eigenvalues -- 5.12622 5.14608 5.15762 5.17426 5.19260 Alpha virt. eigenvalues -- 5.21186 5.21691 5.24173 5.26046 5.26886 Alpha virt. eigenvalues -- 5.27350 5.28053 5.34380 5.35252 5.37840 Alpha virt. eigenvalues -- 5.38975 5.39731 5.44021 5.45637 5.46344 Alpha virt. eigenvalues -- 5.48565 5.51677 5.54345 5.56310 5.56707 Alpha virt. eigenvalues -- 5.61139 5.63278 5.65361 5.69588 5.72587 Alpha virt. eigenvalues -- 5.76132 5.79837 5.82335 5.85412 5.87414 Alpha virt. eigenvalues -- 5.90205 5.91735 5.93159 5.96221 5.97556 Alpha virt. eigenvalues -- 6.01811 6.06579 6.07976 6.11806 6.16635 Alpha virt. eigenvalues -- 6.21606 6.24322 6.28275 6.31488 6.34415 Alpha virt. eigenvalues -- 6.37982 6.41138 6.44475 6.46310 6.50738 Alpha virt. eigenvalues -- 6.51692 6.53804 6.55539 6.57395 6.59017 Alpha virt. eigenvalues -- 6.62197 6.66377 6.67112 6.69555 6.70282 Alpha virt. eigenvalues -- 6.73392 6.76827 6.78491 6.80157 6.88387 Alpha virt. eigenvalues -- 6.90080 6.92582 6.97104 6.97570 7.00896 Alpha virt. eigenvalues -- 7.02648 7.04578 7.05288 7.08706 7.09659 Alpha virt. eigenvalues -- 7.10958 7.13894 7.17043 7.19799 7.22953 Alpha virt. eigenvalues -- 7.30060 7.33825 7.36786 7.40972 7.47705 Alpha virt. eigenvalues -- 7.52703 7.57775 7.66039 7.73195 7.77341 Alpha virt. eigenvalues -- 7.80542 7.98300 8.03768 8.25832 8.38195 Alpha virt. eigenvalues -- 8.48446 14.36751 15.08044 15.17452 15.74148 Alpha virt. eigenvalues -- 17.22526 17.64663 18.07899 18.88890 19.09637 Beta occ. eigenvalues -- -19.33844 -19.32457 -19.31844 -19.29522 -10.36044 Beta occ. eigenvalues -- -10.35323 -10.30715 -10.29151 -10.28945 -1.25836 Beta occ. eigenvalues -- -1.23272 -1.04198 -0.97881 -0.89517 -0.84702 Beta occ. eigenvalues -- -0.80953 -0.70460 -0.69755 -0.64278 -0.61164 Beta occ. eigenvalues -- -0.58564 -0.57634 -0.55246 -0.53081 -0.52314 Beta occ. eigenvalues -- -0.50130 -0.49467 -0.48956 -0.48748 -0.46829 Beta occ. eigenvalues -- -0.44405 -0.43715 -0.40909 -0.39920 -0.37622 Beta occ. eigenvalues -- -0.33286 Beta virt. eigenvalues -- -0.04265 0.03091 0.03564 0.03780 0.04456 Beta virt. eigenvalues -- 0.05225 0.05511 0.05847 0.06892 0.07226 Beta virt. eigenvalues -- 0.07813 0.08253 0.09680 0.10330 0.10428 Beta virt. eigenvalues -- 0.11069 0.11368 0.12254 0.12547 0.12825 Beta virt. eigenvalues -- 0.13248 0.13882 0.14166 0.14548 0.14865 Beta virt. eigenvalues -- 0.15335 0.15599 0.15890 0.16550 0.17110 Beta virt. eigenvalues -- 0.18074 0.18537 0.19248 0.20026 0.20185 Beta virt. eigenvalues -- 0.20654 0.21201 0.21653 0.22506 0.22673 Beta virt. eigenvalues -- 0.23375 0.23694 0.24267 0.24990 0.25372 Beta virt. eigenvalues -- 0.25523 0.26055 0.26877 0.27201 0.27497 Beta virt. eigenvalues -- 0.28430 0.28576 0.28789 0.29129 0.30624 Beta virt. eigenvalues -- 0.31138 0.31436 0.32040 0.32322 0.33211 Beta virt. eigenvalues -- 0.33950 0.34213 0.34366 0.35283 0.35594 Beta virt. eigenvalues -- 0.35890 0.36408 0.37006 0.37764 0.37988 Beta virt. eigenvalues -- 0.38104 0.38336 0.38612 0.39402 0.40101 Beta virt. eigenvalues -- 0.40289 0.40915 0.41273 0.41604 0.41894 Beta virt. eigenvalues -- 0.42632 0.43114 0.43408 0.43693 0.44035 Beta virt. eigenvalues -- 0.44862 0.45533 0.46348 0.46937 0.46986 Beta virt. eigenvalues -- 0.47408 0.47996 0.48175 0.49103 0.49627 Beta virt. eigenvalues -- 0.49974 0.50320 0.50436 0.51166 0.52018 Beta virt. eigenvalues -- 0.52551 0.53026 0.53359 0.54316 0.54438 Beta virt. eigenvalues -- 0.55633 0.56010 0.56621 0.57139 0.57765 Beta virt. eigenvalues -- 0.58529 0.58882 0.59499 0.59874 0.61008 Beta virt. eigenvalues -- 0.61948 0.62869 0.63552 0.64020 0.64046 Beta virt. eigenvalues -- 0.64795 0.65593 0.66180 0.67318 0.68583 Beta virt. eigenvalues -- 0.70352 0.71145 0.71321 0.71652 0.73060 Beta virt. eigenvalues -- 0.73895 0.74104 0.75644 0.75783 0.76210 Beta virt. eigenvalues -- 0.77389 0.77756 0.78356 0.78938 0.79499 Beta virt. eigenvalues -- 0.80471 0.81248 0.81722 0.82331 0.82957 Beta virt. eigenvalues -- 0.83173 0.83887 0.84643 0.85070 0.85767 Beta virt. eigenvalues -- 0.86441 0.86575 0.87876 0.88261 0.89808 Beta virt. eigenvalues -- 0.89881 0.90514 0.91209 0.91635 0.92094 Beta virt. eigenvalues -- 0.92834 0.92970 0.93824 0.94284 0.94819 Beta virt. eigenvalues -- 0.95950 0.96369 0.96930 0.97542 0.98448 Beta virt. eigenvalues -- 0.98862 0.98931 1.00327 1.00788 1.01062 Beta virt. eigenvalues -- 1.02011 1.02187 1.02915 1.03200 1.03597 Beta virt. eigenvalues -- 1.05051 1.05326 1.05816 1.07257 1.07324 Beta virt. eigenvalues -- 1.08556 1.09090 1.09626 1.10275 1.10740 Beta virt. eigenvalues -- 1.11798 1.12418 1.12884 1.13821 1.15266 Beta virt. eigenvalues -- 1.15770 1.15968 1.16570 1.17886 1.18241 Beta virt. eigenvalues -- 1.19341 1.19752 1.20612 1.22388 1.22920 Beta virt. eigenvalues -- 1.23139 1.23712 1.24075 1.25278 1.25401 Beta virt. eigenvalues -- 1.26111 1.26831 1.27550 1.27983 1.28968 Beta virt. eigenvalues -- 1.30201 1.30804 1.31971 1.33109 1.33490 Beta virt. eigenvalues -- 1.34770 1.36262 1.36602 1.36855 1.38319 Beta virt. eigenvalues -- 1.39275 1.40267 1.40773 1.42261 1.42704 Beta virt. eigenvalues -- 1.43036 1.44272 1.44996 1.45796 1.46631 Beta virt. eigenvalues -- 1.47339 1.48308 1.48388 1.49813 1.50284 Beta virt. eigenvalues -- 1.50555 1.51775 1.52762 1.53556 1.54776 Beta virt. eigenvalues -- 1.55254 1.55778 1.56015 1.56585 1.57143 Beta virt. eigenvalues -- 1.58095 1.58185 1.58886 1.59515 1.60111 Beta virt. eigenvalues -- 1.60336 1.61484 1.62497 1.63201 1.64101 Beta virt. eigenvalues -- 1.64674 1.65131 1.66334 1.66594 1.67508 Beta virt. eigenvalues -- 1.68382 1.69237 1.70074 1.70947 1.71458 Beta virt. eigenvalues -- 1.72459 1.73445 1.74319 1.74583 1.75335 Beta virt. eigenvalues -- 1.75906 1.76335 1.78198 1.78813 1.79550 Beta virt. eigenvalues -- 1.80616 1.81676 1.81921 1.82758 1.83899 Beta virt. eigenvalues -- 1.85187 1.86097 1.86773 1.88414 1.88904 Beta virt. eigenvalues -- 1.90327 1.90905 1.92609 1.92976 1.93403 Beta virt. eigenvalues -- 1.96138 1.97077 1.98802 1.99237 1.99669 Beta virt. eigenvalues -- 2.00340 2.01565 2.02065 2.03884 2.05364 Beta virt. eigenvalues -- 2.07457 2.08246 2.08872 2.09866 2.10259 Beta virt. eigenvalues -- 2.10713 2.11824 2.12653 2.14236 2.14948 Beta virt. eigenvalues -- 2.15889 2.16802 2.17600 2.19308 2.20823 Beta virt. eigenvalues -- 2.21142 2.22187 2.23437 2.25805 2.27129 Beta virt. eigenvalues -- 2.27981 2.28214 2.30651 2.31540 2.32647 Beta virt. eigenvalues -- 2.35007 2.35992 2.36724 2.38316 2.39459 Beta virt. eigenvalues -- 2.41367 2.42748 2.44651 2.44855 2.45925 Beta virt. eigenvalues -- 2.47928 2.48763 2.49498 2.50769 2.51481 Beta virt. eigenvalues -- 2.55361 2.55948 2.56113 2.59656 2.59974 Beta virt. eigenvalues -- 2.62278 2.63808 2.65266 2.66144 2.67406 Beta virt. eigenvalues -- 2.68600 2.71258 2.72856 2.74323 2.75374 Beta virt. eigenvalues -- 2.77177 2.78543 2.80971 2.81777 2.82991 Beta virt. eigenvalues -- 2.84445 2.86125 2.88073 2.89565 2.92209 Beta virt. eigenvalues -- 2.93134 2.95716 2.97468 3.00190 3.01811 Beta virt. eigenvalues -- 3.03263 3.05607 3.08484 3.10650 3.12262 Beta virt. eigenvalues -- 3.13458 3.16604 3.17050 3.19103 3.20459 Beta virt. eigenvalues -- 3.21262 3.23680 3.25116 3.26257 3.29141 Beta virt. eigenvalues -- 3.30588 3.31887 3.32381 3.33540 3.35091 Beta virt. eigenvalues -- 3.36082 3.36547 3.38346 3.41783 3.42840 Beta virt. eigenvalues -- 3.44642 3.45207 3.46772 3.47373 3.49167 Beta virt. eigenvalues -- 3.49696 3.50130 3.51225 3.52505 3.53748 Beta virt. eigenvalues -- 3.54125 3.56361 3.57195 3.58278 3.59726 Beta virt. eigenvalues -- 3.61021 3.62873 3.64329 3.66185 3.67669 Beta virt. eigenvalues -- 3.68411 3.69370 3.70840 3.71203 3.72986 Beta virt. eigenvalues -- 3.73909 3.74743 3.75903 3.77501 3.78759 Beta virt. eigenvalues -- 3.80818 3.82030 3.83435 3.84544 3.85640 Beta virt. eigenvalues -- 3.88690 3.89553 3.91700 3.92754 3.94417 Beta virt. eigenvalues -- 3.94878 3.96428 3.97643 4.00251 4.00937 Beta virt. eigenvalues -- 4.01967 4.02347 4.03381 4.05732 4.06409 Beta virt. eigenvalues -- 4.07033 4.08741 4.09597 4.11205 4.12569 Beta virt. eigenvalues -- 4.13229 4.14244 4.16348 4.17857 4.19288 Beta virt. eigenvalues -- 4.20309 4.20862 4.23291 4.23769 4.24911 Beta virt. eigenvalues -- 4.26963 4.30622 4.31249 4.32555 4.33384 Beta virt. eigenvalues -- 4.34647 4.35538 4.38156 4.38557 4.39382 Beta virt. eigenvalues -- 4.43095 4.44906 4.47073 4.47850 4.49640 Beta virt. eigenvalues -- 4.50430 4.52036 4.54319 4.55040 4.55911 Beta virt. eigenvalues -- 4.57424 4.58590 4.59294 4.61032 4.62255 Beta virt. eigenvalues -- 4.62587 4.63060 4.64793 4.66930 4.67947 Beta virt. eigenvalues -- 4.71369 4.72694 4.75512 4.76020 4.77896 Beta virt. eigenvalues -- 4.78780 4.80167 4.82058 4.84083 4.86160 Beta virt. eigenvalues -- 4.88693 4.91431 4.94025 4.94960 4.96748 Beta virt. eigenvalues -- 4.97492 4.99175 5.00602 5.02072 5.03207 Beta virt. eigenvalues -- 5.05461 5.05991 5.07939 5.09336 5.11352 Beta virt. eigenvalues -- 5.11897 5.12727 5.14819 5.15946 5.17668 Beta virt. eigenvalues -- 5.19448 5.21348 5.21932 5.24371 5.26222 Beta virt. eigenvalues -- 5.27133 5.27661 5.28282 5.34567 5.35390 Beta virt. eigenvalues -- 5.38049 5.39119 5.39947 5.44172 5.45809 Beta virt. eigenvalues -- 5.46665 5.48839 5.51879 5.54545 5.56585 Beta virt. eigenvalues -- 5.56915 5.61425 5.63455 5.65481 5.69955 Beta virt. eigenvalues -- 5.72814 5.76420 5.80615 5.83166 5.85586 Beta virt. eigenvalues -- 5.87723 5.90349 5.91844 5.93448 5.96365 Beta virt. eigenvalues -- 5.97867 6.02038 6.06783 6.08271 6.12016 Beta virt. eigenvalues -- 6.16999 6.22147 6.24600 6.28850 6.31948 Beta virt. eigenvalues -- 6.35390 6.38115 6.41362 6.45226 6.46542 Beta virt. eigenvalues -- 6.50978 6.51764 6.54371 6.55803 6.57793 Beta virt. eigenvalues -- 6.59510 6.62792 6.66805 6.68317 6.69916 Beta virt. eigenvalues -- 6.71099 6.73879 6.77394 6.78677 6.80676 Beta virt. eigenvalues -- 6.89822 6.90314 6.92981 6.97485 6.98171 Beta virt. eigenvalues -- 7.01211 7.02969 7.05844 7.06205 7.09264 Beta virt. eigenvalues -- 7.10842 7.12061 7.14705 7.17812 7.20651 Beta virt. eigenvalues -- 7.24417 7.31372 7.34306 7.37885 7.42358 Beta virt. eigenvalues -- 7.48234 7.54239 7.59845 7.66356 7.73479 Beta virt. eigenvalues -- 7.78190 7.81223 8.00158 8.05607 8.25935 Beta virt. eigenvalues -- 8.38406 8.48921 14.38136 15.08349 15.17607 Beta virt. eigenvalues -- 15.74334 17.22978 17.64719 18.08020 18.89081 Beta virt. eigenvalues -- 19.09988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.464728 0.409873 0.395715 0.436843 -0.601412 -0.078019 2 H 0.409873 0.362188 0.004185 -0.004136 -0.047103 0.002022 3 H 0.395715 0.004185 0.360916 0.004932 0.031598 -0.011713 4 H 0.436843 -0.004136 0.004932 0.364287 -0.077553 -0.021559 5 C -0.601412 -0.047103 0.031598 -0.077553 6.373339 0.175381 6 H -0.078019 0.002022 -0.011713 -0.021559 0.175381 0.568573 7 C 0.062993 -0.005596 -0.017990 0.005243 -0.377395 -0.066344 8 H -0.043346 0.004337 -0.001311 -0.007594 0.004515 0.023190 9 C -0.032660 0.004152 0.004437 -0.008873 0.120332 0.011542 10 H 0.002147 0.000710 0.000465 -0.000417 0.002254 0.003305 11 C 0.003205 0.000073 0.001103 0.000704 -0.057348 -0.013666 12 H -0.000044 -0.000180 -0.000148 0.000150 0.000962 -0.000868 13 H 0.000219 0.000007 0.000192 0.000006 -0.000452 -0.001376 14 H 0.000189 0.000183 0.000634 -0.000362 0.000158 -0.001141 15 O 0.080537 -0.003991 -0.007188 0.015248 -0.296226 -0.003983 16 O 0.048730 -0.000602 0.001786 -0.009808 -0.166004 0.005339 17 H -0.011120 0.000959 -0.001085 -0.004077 0.007669 0.020422 18 H -0.021511 -0.003206 -0.009609 0.005771 -0.004022 0.006462 19 O -0.012320 -0.000898 -0.002160 0.000637 0.059122 0.030228 20 O -0.008701 -0.000373 -0.004793 -0.000045 -0.201862 -0.021596 7 8 9 10 11 12 1 C 0.062993 -0.043346 -0.032660 0.002147 0.003205 -0.000044 2 H -0.005596 0.004337 0.004152 0.000710 0.000073 -0.000180 3 H -0.017990 -0.001311 0.004437 0.000465 0.001103 -0.000148 4 H 0.005243 -0.007594 -0.008873 -0.000417 0.000704 0.000150 5 C -0.377395 0.004515 0.120332 0.002254 -0.057348 0.000962 6 H -0.066344 0.023190 0.011542 0.003305 -0.013666 -0.000868 7 C 6.336807 0.261831 -0.196552 -0.038503 0.157163 0.011283 8 H 0.261831 0.499563 0.035304 -0.013822 0.013013 -0.009641 9 C -0.196552 0.035304 5.734472 0.438849 -0.453087 -0.003577 10 H -0.038503 -0.013822 0.438849 0.460513 -0.129488 -0.003676 11 C 0.157163 0.013013 -0.453087 -0.129488 6.338213 0.392170 12 H 0.011283 -0.009641 -0.003577 -0.003676 0.392170 0.354912 13 H 0.000762 0.000461 -0.070932 -0.011465 0.460926 -0.002614 14 H -0.012373 0.009142 -0.017567 -0.005488 0.407123 -0.004162 15 O 0.082004 0.004793 -0.004426 -0.004034 -0.004989 -0.000500 16 O 0.003562 -0.008874 -0.007193 -0.000814 0.001879 0.000224 17 H -0.005876 -0.000206 0.003320 0.002076 -0.000536 -0.000133 18 H 0.371295 -0.061116 -0.029225 0.012785 -0.059090 0.000632 19 O 0.052913 0.000651 -0.124395 -0.096224 0.051053 -0.007702 20 O 0.056953 -0.009527 -0.045836 0.044873 -0.013585 0.001735 13 14 15 16 17 18 1 C 0.000219 0.000189 0.080537 0.048730 -0.011120 -0.021511 2 H 0.000007 0.000183 -0.003991 -0.000602 0.000959 -0.003206 3 H 0.000192 0.000634 -0.007188 0.001786 -0.001085 -0.009609 4 H 0.000006 -0.000362 0.015248 -0.009808 -0.004077 0.005771 5 C -0.000452 0.000158 -0.296226 -0.166004 0.007669 -0.004022 6 H -0.001376 -0.001141 -0.003983 0.005339 0.020422 0.006462 7 C 0.000762 -0.012373 0.082004 0.003562 -0.005876 0.371295 8 H 0.000461 0.009142 0.004793 -0.008874 -0.000206 -0.061116 9 C -0.070932 -0.017567 -0.004426 -0.007193 0.003320 -0.029225 10 H -0.011465 -0.005488 -0.004034 -0.000814 0.002076 0.012785 11 C 0.460926 0.407123 -0.004989 0.001879 -0.000536 -0.059090 12 H -0.002614 -0.004162 -0.000500 0.000224 -0.000133 0.000632 13 H 0.380161 -0.007169 -0.000851 0.000103 -0.000014 -0.000210 14 H -0.007169 0.410264 0.000497 -0.000011 0.000063 -0.034387 15 O -0.000851 0.000497 8.849595 -0.189630 0.029081 -0.009160 16 O 0.000103 -0.000011 -0.189630 8.456696 0.191627 -0.000518 17 H -0.000014 0.000063 0.029081 0.191627 0.573409 0.000524 18 H -0.000210 -0.034387 -0.009160 -0.000518 0.000524 0.544201 19 O 0.013435 0.016669 0.004468 -0.001605 -0.001375 0.014763 20 O -0.001458 -0.003436 0.007391 0.003166 0.009015 -0.000847 19 20 1 C -0.012320 -0.008701 2 H -0.000898 -0.000373 3 H -0.002160 -0.004793 4 H 0.000637 -0.000045 5 C 0.059122 -0.201862 6 H 0.030228 -0.021596 7 C 0.052913 0.056953 8 H 0.000651 -0.009527 9 C -0.124395 -0.045836 10 H -0.096224 0.044873 11 C 0.051053 -0.013585 12 H -0.007702 0.001735 13 H 0.013435 -0.001458 14 H 0.016669 -0.003436 15 O 0.004468 0.007391 16 O -0.001605 0.003166 17 H -0.001375 0.009015 18 H 0.014763 -0.000847 19 O 8.718249 -0.246408 20 O -0.246408 8.964208 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002649 0.011971 -0.004881 -0.005223 0.013330 0.010901 2 H 0.011971 0.010005 -0.000288 -0.001590 -0.005187 -0.000552 3 H -0.004881 -0.000288 0.001011 0.002228 -0.002174 0.000930 4 H -0.005223 -0.001590 0.002228 0.003167 0.002363 0.000931 5 C 0.013330 -0.005187 -0.002174 0.002363 0.769481 -0.012035 6 H 0.010901 -0.000552 0.000930 0.000931 -0.012035 -0.095388 7 C 0.006214 0.001654 0.002320 -0.000681 -0.105509 0.007027 8 H 0.004581 -0.000045 -0.000007 0.000247 0.000552 -0.002516 9 C 0.005843 -0.000088 0.000253 0.000976 0.031224 -0.010998 10 H -0.000466 -0.000027 -0.000144 0.000075 -0.008137 -0.000826 11 C -0.000470 -0.000163 -0.000008 0.000093 -0.011249 0.002213 12 H -0.000058 0.000015 0.000058 -0.000023 0.000888 -0.000451 13 H -0.000022 -0.000014 -0.000030 0.000014 -0.000628 0.000198 14 H 0.000008 -0.000036 -0.000058 0.000033 -0.001147 0.000095 15 O -0.003443 0.001236 -0.000026 -0.001596 -0.048389 0.008865 16 O -0.001648 -0.000670 0.000300 0.001360 -0.015356 0.001798 17 H 0.000343 -0.000032 0.000015 0.000038 0.004235 -0.000792 18 H -0.000855 0.000224 0.000455 -0.000276 -0.009879 0.003572 19 O 0.001735 0.000177 -0.000118 -0.000315 0.040033 -0.003025 20 O -0.007428 -0.000004 0.000500 -0.000307 -0.146195 -0.024966 7 8 9 10 11 12 1 C 0.006214 0.004581 0.005843 -0.000466 -0.000470 -0.000058 2 H 0.001654 -0.000045 -0.000088 -0.000027 -0.000163 0.000015 3 H 0.002320 -0.000007 0.000253 -0.000144 -0.000008 0.000058 4 H -0.000681 0.000247 0.000976 0.000075 0.000093 -0.000023 5 C -0.105509 0.000552 0.031224 -0.008137 -0.011249 0.000888 6 H 0.007027 -0.002516 -0.010998 -0.000826 0.002213 -0.000451 7 C 0.021078 0.003972 -0.017485 0.009857 0.004849 -0.002434 8 H 0.003972 0.002764 0.002958 0.000506 -0.003534 0.000683 9 C -0.017485 0.002958 0.089225 -0.003108 -0.028642 0.009241 10 H 0.009857 0.000506 -0.003108 0.001280 0.000898 0.000483 11 C 0.004849 -0.003534 -0.028642 0.000898 0.017078 -0.007104 12 H -0.002434 0.000683 0.009241 0.000483 -0.007104 0.001572 13 H 0.001534 -0.000191 -0.008885 -0.000200 0.005421 -0.001456 14 H 0.000944 -0.000589 -0.001926 0.000167 -0.000482 0.000119 15 O 0.015802 0.000515 -0.005609 0.001706 0.001673 -0.000085 16 O 0.000285 0.000283 -0.000892 0.000172 0.000333 -0.000020 17 H 0.000238 -0.000091 0.000073 -0.000088 0.000023 0.000007 18 H 0.007041 0.003781 -0.008119 -0.000065 0.005063 -0.000803 19 O -0.011978 -0.000057 -0.017156 -0.002992 0.005510 -0.000678 20 O 0.036210 0.000534 -0.009709 0.003804 0.005737 -0.000176 13 14 15 16 17 18 1 C -0.000022 0.000008 -0.003443 -0.001648 0.000343 -0.000855 2 H -0.000014 -0.000036 0.001236 -0.000670 -0.000032 0.000224 3 H -0.000030 -0.000058 -0.000026 0.000300 0.000015 0.000455 4 H 0.000014 0.000033 -0.001596 0.001360 0.000038 -0.000276 5 C -0.000628 -0.001147 -0.048389 -0.015356 0.004235 -0.009879 6 H 0.000198 0.000095 0.008865 0.001798 -0.000792 0.003572 7 C 0.001534 0.000944 0.015802 0.000285 0.000238 0.007041 8 H -0.000191 -0.000589 0.000515 0.000283 -0.000091 0.003781 9 C -0.008885 -0.001926 -0.005609 -0.000892 0.000073 -0.008119 10 H -0.000200 0.000167 0.001706 0.000172 -0.000088 -0.000065 11 C 0.005421 -0.000482 0.001673 0.000333 0.000023 0.005063 12 H -0.001456 0.000119 -0.000085 -0.000020 0.000007 -0.000803 13 H 0.001471 -0.000177 0.000067 0.000013 -0.000002 0.000564 14 H -0.000177 0.000808 0.000089 0.000045 -0.000007 0.000504 15 O 0.000067 0.000089 0.093315 -0.008736 0.000489 0.000283 16 O 0.000013 0.000045 -0.008736 0.018632 -0.001239 0.000003 17 H -0.000002 -0.000007 0.000489 -0.001239 0.001029 -0.000015 18 H 0.000564 0.000504 0.000283 0.000003 -0.000015 -0.004085 19 O 0.002075 -0.000248 -0.000723 -0.000988 0.000357 -0.001624 20 O 0.000238 0.000613 0.006571 0.003939 -0.001385 0.002946 19 20 1 C 0.001735 -0.007428 2 H 0.000177 -0.000004 3 H -0.000118 0.000500 4 H -0.000315 -0.000307 5 C 0.040033 -0.146195 6 H -0.003025 -0.024966 7 C -0.011978 0.036210 8 H -0.000057 0.000534 9 C -0.017156 -0.009709 10 H -0.002992 0.003804 11 C 0.005510 0.005737 12 H -0.000678 -0.000176 13 H 0.002075 0.000238 14 H -0.000248 0.000613 15 O -0.000723 0.006571 16 O -0.000988 0.003939 17 H 0.000357 -0.001385 18 H -0.001624 0.002946 19 O 0.110879 -0.049397 20 O -0.049397 0.591628 Mulliken charges and spin densities: 1 2 1 C -1.096045 0.033084 2 H 0.277397 0.016587 3 H 0.250036 0.000338 4 H 0.300604 0.001516 5 C 1.054047 0.496221 6 H 0.373801 -0.115020 7 C -0.682181 -0.019063 8 H 0.298638 0.014347 9 C 0.641913 0.027176 10 H 0.335952 0.002895 11 C -1.094837 -0.002757 12 H 0.271177 -0.000221 13 H 0.240270 -0.000009 14 H 0.241172 -0.001245 15 O -0.548639 0.062004 16 O -0.328055 -0.002383 17 H 0.186256 0.003195 18 H 0.276469 -0.001286 19 O -0.469103 0.071468 20 O -0.528873 0.413153 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.268007 0.051525 5 C 1.054047 0.496221 7 C -0.107073 -0.006001 9 C 0.977866 0.030071 11 C -0.342219 -0.004232 15 O -0.548639 0.062004 16 O -0.141799 0.000811 19 O -0.469103 0.071468 20 O -0.155072 0.298133 Electronic spatial extent (au): = 1365.7907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5371 Y= -1.9765 Z= -0.7160 Tot= 2.1697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6517 YY= -53.4188 ZZ= -56.2524 XY= -4.2853 XZ= -5.2430 YZ= -4.2698 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5441 YY= 1.6888 ZZ= -1.1447 XY= -4.2853 XZ= -5.2430 YZ= -4.2698 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3990 YYY= 10.3673 ZZZ= -1.5554 XYY= -13.3715 XXY= 5.0021 XXZ= 1.1227 XZZ= -1.3821 YZZ= 1.0249 YYZ= -8.1075 XYZ= 1.1769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1124.1816 YYYY= -345.8825 ZZZZ= -263.9340 XXXY= -7.7274 XXXZ= -8.8341 YYYX= -19.6750 YYYZ= -8.0685 ZZZX= 9.9804 ZZZY= -1.7259 XXYY= -223.3309 XXZZ= -234.0645 YYZZ= -99.3607 XXYZ= -8.5898 YYXZ= 11.1303 ZZXY= -7.2528 N-N= 5.105345467627D+02 E-N=-2.188016835660D+03 KE= 4.949939899230D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01453 16.33040 5.82709 5.44724 2 H(1) 0.01323 59.12703 21.09800 19.72266 3 H(1) 0.00073 3.25332 1.16087 1.08519 4 H(1) 0.00156 6.97121 2.48750 2.32534 5 C(13) 0.08859 99.58876 35.53575 33.21924 6 H(1) -0.01759 -78.64621 -28.06292 -26.23355 7 C(13) 0.00456 5.12338 1.82815 1.70897 8 H(1) 0.01316 58.80743 20.98395 19.61605 9 C(13) -0.00147 -1.65419 -0.59026 -0.55178 10 H(1) 0.00077 3.42789 1.22316 1.14342 11 C(13) -0.00166 -1.86481 -0.66541 -0.62203 12 H(1) -0.00017 -0.77510 -0.27658 -0.25855 13 H(1) 0.00004 0.18626 0.06646 0.06213 14 H(1) 0.00002 0.10152 0.03623 0.03386 15 O(17) 0.01243 -7.53435 -2.68844 -2.51319 16 O(17) 0.02471 -14.97994 -5.34522 -4.99677 17 H(1) 0.00093 4.17043 1.48811 1.39110 18 H(1) -0.00007 -0.30083 -0.10734 -0.10035 19 O(17) 0.02003 -12.14234 -4.33269 -4.05025 20 O(17) 0.04502 -27.29180 -9.73839 -9.10357 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000676 0.008730 -0.009405 2 Atom -0.002880 0.005009 -0.002129 3 Atom -0.007143 -0.001472 0.008615 4 Atom 0.009278 -0.005967 -0.003311 5 Atom -0.255169 0.437232 -0.182063 6 Atom -0.014583 0.104928 -0.090345 7 Atom -0.008280 0.022155 -0.013876 8 Atom -0.001734 0.000787 0.000947 9 Atom 0.005025 0.017884 -0.022909 10 Atom -0.001018 -0.004977 0.005995 11 Atom 0.002484 -0.000519 -0.001966 12 Atom 0.001697 -0.000706 -0.000992 13 Atom 0.003222 -0.001854 -0.001367 14 Atom 0.002700 -0.000104 -0.002597 15 Atom 0.108901 0.049924 -0.158825 16 Atom -0.015022 0.025857 -0.010836 17 Atom 0.001444 0.001369 -0.002813 18 Atom 0.000920 0.005138 -0.006058 19 Atom 0.030008 0.119538 -0.149546 20 Atom -0.035329 0.981814 -0.946484 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.029516 -0.020089 -0.023315 2 Atom 0.006010 -0.002731 -0.000251 3 Atom 0.002970 -0.002325 -0.008301 4 Atom 0.002571 -0.008666 -0.000487 5 Atom 0.189519 0.079969 0.316588 6 Atom 0.133954 0.035189 0.064435 7 Atom 0.000360 -0.001409 0.009675 8 Atom -0.004507 -0.002768 0.004889 9 Atom 0.024925 -0.002920 0.009548 10 Atom 0.000888 -0.005274 0.001275 11 Atom -0.002618 -0.002044 0.001807 12 Atom -0.001500 -0.001903 0.001235 13 Atom -0.001063 -0.002155 0.000746 14 Atom -0.002730 -0.000043 0.000373 15 Atom 0.274452 0.115629 0.116553 16 Atom -0.021715 0.003982 -0.000871 17 Atom -0.004901 0.004901 -0.003027 18 Atom -0.006626 0.002344 -0.001484 19 Atom 0.336019 -0.134189 -0.121219 20 Atom 1.322314 -0.038711 -0.073456 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0254 -3.404 -1.215 -1.135 -0.1441 0.6405 0.7543 1 C(13) Bbb -0.0250 -3.352 -1.196 -1.118 0.7991 -0.3743 0.4705 Bcc 0.0503 6.756 2.411 2.253 0.5837 0.6705 -0.4579 Baa -0.0072 -3.834 -1.368 -1.279 0.8169 -0.3938 0.4214 2 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 -0.3045 0.3261 0.8950 Bcc 0.0085 4.523 1.614 1.509 0.4899 0.8594 -0.1465 Baa -0.0086 -4.570 -1.631 -1.524 0.8504 -0.5096 -0.1311 3 H(1) Bbb -0.0053 -2.828 -1.009 -0.943 0.4999 0.7045 0.5038 Bcc 0.0139 7.397 2.640 2.468 -0.1643 -0.4940 0.8538 Baa -0.0080 -4.285 -1.529 -1.429 0.4585 -0.3817 0.8025 4 H(1) Bbb -0.0060 -3.191 -1.139 -1.064 0.0703 0.9158 0.3955 Bcc 0.0140 7.475 2.667 2.494 0.8859 0.1249 -0.4467 Baa -0.3153 -42.305 -15.096 -14.111 -0.0175 -0.3840 0.9232 5 C(13) Bbb -0.3036 -40.737 -14.536 -13.588 0.9732 -0.2181 -0.0722 Bcc 0.6188 83.042 29.632 27.700 0.2291 0.8972 0.3775 Baa -0.1112 -59.336 -21.173 -19.792 0.2962 -0.4368 0.8494 6 H(1) Bbb -0.0985 -52.559 -18.754 -17.532 0.7977 -0.3759 -0.4715 Bcc 0.2097 111.895 39.927 37.324 0.5253 0.8172 0.2371 Baa -0.0166 -2.223 -0.793 -0.741 0.1729 -0.2403 0.9552 7 C(13) Bbb -0.0080 -1.077 -0.384 -0.359 0.9849 0.0420 -0.1677 Bcc 0.0246 3.300 1.177 1.101 0.0002 0.9698 0.2439 Baa -0.0053 -2.848 -1.016 -0.950 0.6823 0.6915 -0.2374 8 H(1) Bbb -0.0031 -1.630 -0.582 -0.544 0.5712 -0.3015 0.7635 Bcc 0.0084 4.478 1.598 1.494 -0.4563 0.6565 0.6007 Baa -0.0282 -3.784 -1.350 -1.262 0.3523 -0.3688 0.8602 9 C(13) Bbb -0.0096 -1.282 -0.458 -0.428 0.7203 -0.4800 -0.5007 Bcc 0.0378 5.066 1.808 1.690 0.5976 0.7960 0.0965 Baa -0.0059 -3.164 -1.129 -1.055 -0.4684 0.8324 -0.2961 10 H(1) Bbb -0.0029 -1.562 -0.557 -0.521 0.7501 0.5518 0.3646 Bcc 0.0089 4.726 1.686 1.576 -0.4668 0.0514 0.8828 Baa -0.0032 -0.430 -0.154 -0.143 0.0779 -0.5028 0.8609 11 C(13) Bbb -0.0018 -0.245 -0.087 -0.082 0.6034 0.7112 0.3607 Bcc 0.0050 0.675 0.241 0.225 0.7936 -0.4913 -0.3588 Baa -0.0022 -1.172 -0.418 -0.391 0.2359 -0.4681 0.8516 12 H(1) Bbb -0.0013 -0.716 -0.255 -0.239 0.5586 0.7824 0.2754 Bcc 0.0035 1.888 0.674 0.630 0.7952 -0.4107 -0.4460 Baa -0.0025 -1.316 -0.470 -0.439 0.1701 -0.6284 0.7591 13 H(1) Bbb -0.0019 -0.996 -0.355 -0.332 0.3841 0.7516 0.5362 Bcc 0.0043 2.312 0.825 0.771 0.9075 -0.2004 -0.3692 Baa -0.0027 -1.440 -0.514 -0.480 -0.1317 -0.2756 0.9522 14 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 0.5064 0.8071 0.3036 Bcc 0.0044 2.334 0.833 0.779 0.8522 -0.5222 -0.0332 Baa -0.2120 15.338 5.473 5.116 0.1620 -0.5379 0.8273 15 O(17) Bbb -0.1913 13.841 4.939 4.617 0.6841 -0.5430 -0.4870 Bcc 0.4033 -29.179 -10.412 -9.733 0.7112 0.6448 0.2800 Baa -0.0252 1.821 0.650 0.608 0.8977 0.3781 -0.2263 16 O(17) Bbb -0.0102 0.737 0.263 0.246 0.1877 0.1366 0.9727 Bcc 0.0354 -2.559 -0.913 -0.854 -0.3987 0.9156 -0.0516 Baa -0.0060 -3.219 -1.149 -1.074 -0.5644 -0.0364 0.8247 17 H(1) Bbb -0.0030 -1.584 -0.565 -0.529 0.4809 0.7975 0.3644 Bcc 0.0090 4.804 1.714 1.602 0.6710 -0.6022 0.4326 Baa -0.0068 -3.635 -1.297 -1.212 -0.3500 -0.0782 0.9335 18 H(1) Bbb -0.0036 -1.909 -0.681 -0.637 0.7260 0.6070 0.3231 Bcc 0.0104 5.543 1.978 1.849 -0.5919 0.7908 -0.1557 Baa -0.2703 19.556 6.978 6.523 0.7689 -0.5773 0.2750 19 O(17) Bbb -0.1959 14.177 5.059 4.729 -0.0354 0.3911 0.9197 Bcc 0.4662 -33.734 -12.037 -11.252 0.6384 0.7168 -0.2803 Baa -0.9562 69.192 24.689 23.080 -0.4857 0.3615 0.7959 20 O(17) Bbb -0.9362 67.739 24.171 22.595 0.6663 -0.4362 0.6048 Bcc 1.8924 -136.931 -48.860 -45.675 0.5658 0.8240 -0.0290 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.7540554613,-1.1022597897,1.2184549731\H,-2.013521856, -2.1141381869,0.8942397459\H,-1.2281355082,-1.166545895,2.169465917\H, -2.6715021785,-0.537654676,1.3611071611\C,-0.871978111,-0.4442319517,0 .1933775259\H,-0.4533301758,0.7219246576,0.6574762744\C,0.471014134,-1 .0562416713,-0.1078115645\H,0.3919468363,-1.7301038466,-0.965209437\C, 1.5260937595,0.0224508019,-0.4083440139\H,1.2380772519,0.5706683678,-1 .3093347887\C,2.9233069397,-0.5404900062,-0.5357671922\H,2.9590185651, -1.2604776218,-1.3525300571\H,3.6385666418,0.2534808008,-0.7415690396\ H,3.2187239483,-1.0463484626,0.3836814678\O,-1.4738352235,-0.147807660 3,-1.0253874326\O,-2.5903258445,0.7084835876,-0.815156014\H,-2.1921499 817,1.5738314831,-0.9674592383\H,0.8009742611,-1.6383727994,0.75289872 8\O,1.5419927955,0.9317271475,0.6822368943\O,0.3482072074,1.6393367212 ,0.6834760904\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8294696\S2=0 .757989\S2-1=0.\S2A=0.750035\RMSD=5.153e-09\RMSF=8.339e-06\Dipole=0.21 30732,-0.78939,-0.2452038\Quadrupole=-0.4216503,0.9175244,-0.4958741,- 3.3951835,-3.7273359,-3.2561112\PG=C01 [X(C5H11O4)]\\@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 4 days 13 hours 15 minutes 7.3 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 04:08:12 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-15-ts69.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.7540554613,-1.1022597897,1.2184549731 H,0,-2.013521856,-2.1141381869,0.8942397459 H,0,-1.2281355082,-1.166545895,2.169465917 H,0,-2.6715021785,-0.537654676,1.3611071611 C,0,-0.871978111,-0.4442319517,0.1933775259 H,0,-0.4533301758,0.7219246576,0.6574762744 C,0,0.471014134,-1.0562416713,-0.1078115645 H,0,0.3919468363,-1.7301038466,-0.965209437 C,0,1.5260937595,0.0224508019,-0.4083440139 H,0,1.2380772519,0.5706683678,-1.3093347887 C,0,2.9233069397,-0.5404900062,-0.5357671922 H,0,2.9590185651,-1.2604776218,-1.3525300571 H,0,3.6385666418,0.2534808008,-0.7415690396 H,0,3.2187239483,-1.0463484626,0.3836814678 O,0,-1.4738352235,-0.1478076603,-1.0253874326 O,0,-2.5903258445,0.7084835876,-0.815156014 H,0,-2.1921499817,1.5738314831,-0.9674592383 H,0,0.8009742611,-1.6383727994,0.752898728 O,0,1.5419927955,0.9317271475,0.6822368943 O,0,0.3482072074,1.6393367212,0.6834760904 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5039 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.5063 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.3912 calculate D2E/DX2 analytically ! ! R7 R(6,20) 1.2185 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5385 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5117 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.42 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4227 calculate D2E/DX2 analytically ! ! R18 R(16,17) 0.9647 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3877 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5973 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.621 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9909 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8972 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7501 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.9358 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 118.7797 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 115.887 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 107.2844 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 110.0435 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 111.4456 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 109.204 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 109.179 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 108.1735 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 108.7253 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 109.3833 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 112.9048 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 107.8548 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 111.146 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 108.3481 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 107.0278 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 109.8528 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.5923 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.6185 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.5935 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.4675 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.6578 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.7731 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.1083 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 108.5154 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 100.4829 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -61.8777 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 68.1655 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 57.541 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) -172.4158 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 177.9253 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -52.0315 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 93.9981 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -144.7351 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) -24.5988 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) -39.8388 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) 81.428 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -158.4357 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) 58.2613 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -166.3851 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) -63.251 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) 172.4294 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) 54.3894 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) 58.5182 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -65.8014 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 176.1586 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) 176.3309 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 52.0113 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -66.0287 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 60.5017 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) -179.644 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -59.2129 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -62.847 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 57.0073 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 177.4385 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) 179.0246 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) -61.1211 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) 59.3101 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) -68.5565 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) 49.75 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) 169.6881 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) 95.3252 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) 52.8079 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 -1.754055 -1.102260 1.218455 2 1 0 -2.013522 -2.114138 0.894240 3 1 0 -1.228136 -1.166546 2.169466 4 1 0 -2.671502 -0.537655 1.361107 5 6 0 -0.871978 -0.444232 0.193378 6 1 0 -0.453330 0.721925 0.657476 7 6 0 0.471014 -1.056242 -0.107812 8 1 0 0.391947 -1.730104 -0.965209 9 6 0 1.526094 0.022451 -0.408344 10 1 0 1.238077 0.570668 -1.309335 11 6 0 2.923307 -0.540490 -0.535767 12 1 0 2.959019 -1.260478 -1.352530 13 1 0 3.638567 0.253481 -0.741569 14 1 0 3.218724 -1.046348 0.383681 15 8 0 -1.473835 -0.147808 -1.025387 16 8 0 -2.590326 0.708484 -0.815156 17 1 0 -2.192150 1.573831 -0.967459 18 1 0 0.800974 -1.638373 0.752899 19 8 0 1.541993 0.931727 0.682237 20 8 0 0.348207 1.639337 0.683476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093772 0.000000 3 H 1.088644 1.772277 0.000000 4 H 1.086663 1.770933 1.769818 0.000000 5 C 1.503943 2.140775 2.133896 2.147232 0.000000 6 H 2.309596 3.245537 2.540228 2.646115 1.323093 7 C 2.590760 2.880307 2.843461 3.507430 1.506286 8 H 3.125365 3.064525 3.573297 4.027208 2.143198 9 C 3.830252 4.334814 3.955325 4.589606 2.516070 10 H 4.259257 4.757817 4.604582 4.862556 2.782176 11 C 5.026987 5.375274 4.994468 5.907625 3.865890 12 H 5.371039 5.522940 5.472252 6.291984 4.211012 13 H 5.895770 6.342523 5.845972 6.698068 4.658964 14 H 5.042669 5.364442 4.793541 5.992403 4.139155 15 O 2.454451 2.800480 3.362333 2.698471 1.391218 16 O 2.848458 3.349915 3.778792 2.509098 2.301871 17 H 3.483046 4.135088 4.275429 3.179681 2.676374 18 H 2.651855 2.857922 2.519240 3.693182 2.130213 19 O 3.910060 4.686569 3.779975 4.513700 2.821259 20 O 3.496007 4.439680 3.544855 3.783797 2.463799 6 7 8 9 10 6 H 0.000000 7 C 2.145216 0.000000 8 H 3.059419 1.093377 0.000000 9 C 2.354433 1.538535 2.160518 0.000000 10 H 2.598477 2.163072 2.475462 1.093289 0.000000 11 C 3.797262 2.542221 2.829732 1.511735 2.161731 12 H 4.428789 2.789481 2.638261 2.142584 2.513285 13 H 4.349757 3.485744 3.811189 2.151036 2.487029 14 H 4.084818 2.791339 3.205885 2.152820 3.066596 15 O 2.151719 2.334446 2.447126 3.067459 2.819806 16 O 2.595299 3.603664 3.855279 4.192976 3.862626 17 H 2.527777 3.840406 4.194467 4.067521 3.590219 18 H 2.674582 1.090217 1.768506 2.152352 3.053478 19 O 2.006476 2.392319 3.334971 1.420001 2.046726 20 O 1.218517 2.812003 3.751427 2.278993 2.430065 11 12 13 14 15 11 C 0.000000 12 H 1.089385 0.000000 13 H 1.088274 1.768369 0.000000 14 H 1.090206 1.768539 1.769749 0.000000 15 O 4.441710 4.582057 5.135975 4.981261 0.000000 16 O 5.660224 5.912766 6.245922 6.185605 1.422668 17 H 5.551992 5.892039 5.982609 6.161857 1.866380 18 H 2.714830 3.038551 3.723503 2.516412 3.249438 19 O 2.357750 3.309683 2.623521 2.610239 3.629958 20 O 3.587386 4.401202 3.844192 3.942417 3.071472 16 17 18 19 20 16 O 0.000000 17 H 0.964659 0.000000 18 H 4.412193 4.715579 0.000000 19 O 4.400918 4.132507 2.675727 0.000000 20 O 3.427443 3.030395 3.309561 1.387745 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 -1.766813 -1.151789 1.164101 2 1 0 -2.028485 -2.145736 0.790025 3 1 0 -1.246901 -1.264092 2.113957 4 1 0 -2.682771 -0.590672 1.328438 5 6 0 -0.875875 -0.449070 0.177055 6 1 0 -0.455234 0.691541 0.699207 7 6 0 0.466377 -1.051777 -0.145439 8 1 0 0.389703 -1.683232 -1.034741 9 6 0 1.527679 0.035477 -0.387527 10 1 0 1.247355 0.627691 -1.262731 11 6 0 2.923306 -0.526823 -0.533781 12 1 0 2.960973 -1.206810 -1.384050 13 1 0 3.643054 0.272978 -0.696940 14 1 0 3.211093 -1.077648 0.361942 15 8 0 -1.469153 -0.091677 -1.029502 16 8 0 -2.583356 0.758408 -0.784775 17 1 0 -2.180711 1.628323 -0.892906 18 1 0 0.788747 -1.676111 0.688142 19 8 0 1.540750 0.891124 0.745654 20 8 0 0.349902 1.603102 0.774024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5639027 1.0219904 0.9509946 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 510.5461896888 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 = 510.5345467627 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-15-ts69.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) = -497.829469551 A.U. after 1 cycles NFock= 1 Conv=0.36D-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 0.86838693D+02 **** Warning!!: The largest beta MO coefficient is 0.96034996D+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= 8.43D+01 3.26D+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= 1.14D+01 3.73D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.87D-01 1.54D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.79D-02 1.88D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.50D-04 2.15D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.88D-06 1.49D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.77D-08 1.44D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.31D-10 1.57D-06. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.33D-12 1.47D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.81D-14 1.53D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.34D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 480 with 63 vectors. Isotropic polarizability for W= 0.000000 91.54 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 -- -19.34031 -19.32475 -19.32054 -19.30629 -10.36721 Alpha occ. eigenvalues -- -10.35354 -10.30706 -10.29181 -10.28942 -1.26216 Alpha occ. eigenvalues -- -1.24576 -1.04663 -0.99624 -0.90302 -0.85309 Alpha occ. eigenvalues -- -0.81135 -0.71111 -0.70823 -0.65546 -0.61640 Alpha occ. eigenvalues -- -0.59145 -0.58585 -0.56052 -0.53551 -0.53167 Alpha occ. eigenvalues -- -0.51186 -0.50253 -0.49387 -0.48907 -0.47870 Alpha occ. eigenvalues -- -0.45837 -0.44096 -0.41978 -0.40127 -0.39655 Alpha occ. eigenvalues -- -0.35109 -0.29718 Alpha virt. eigenvalues -- 0.02875 0.03379 0.03627 0.04199 0.05101 Alpha virt. eigenvalues -- 0.05433 0.05647 0.06606 0.07101 0.07704 Alpha virt. eigenvalues -- 0.08032 0.09454 0.10097 0.10227 0.10965 Alpha virt. eigenvalues -- 0.11202 0.12059 0.12374 0.12598 0.13168 Alpha virt. eigenvalues -- 0.13722 0.13972 0.14294 0.14693 0.15171 Alpha virt. eigenvalues -- 0.15424 0.15730 0.16281 0.16920 0.17859 Alpha virt. eigenvalues -- 0.18388 0.19104 0.19838 0.19918 0.20419 Alpha virt. eigenvalues -- 0.20965 0.21432 0.22322 0.22437 0.23152 Alpha virt. eigenvalues -- 0.23435 0.24015 0.24807 0.25191 0.25249 Alpha virt. eigenvalues -- 0.25830 0.26738 0.27062 0.27301 0.28144 Alpha virt. eigenvalues -- 0.28389 0.28668 0.28967 0.30440 0.30900 Alpha virt. eigenvalues -- 0.31302 0.31824 0.32031 0.33063 0.33778 Alpha virt. eigenvalues -- 0.34077 0.34132 0.35035 0.35466 0.35649 Alpha virt. eigenvalues -- 0.36253 0.36892 0.37631 0.37769 0.37894 Alpha virt. eigenvalues -- 0.38095 0.38413 0.39318 0.39933 0.40130 Alpha virt. eigenvalues -- 0.40734 0.41045 0.41514 0.41724 0.42445 Alpha virt. eigenvalues -- 0.43038 0.43066 0.43409 0.43890 0.44654 Alpha virt. eigenvalues -- 0.45253 0.46168 0.46652 0.46794 0.47271 Alpha virt. eigenvalues -- 0.47796 0.48060 0.48958 0.49474 0.49729 Alpha virt. eigenvalues -- 0.50152 0.50347 0.51049 0.51882 0.52161 Alpha virt. eigenvalues -- 0.52902 0.53267 0.54175 0.54360 0.55448 Alpha virt. eigenvalues -- 0.55693 0.56492 0.57025 0.57628 0.58321 Alpha virt. eigenvalues -- 0.58784 0.59256 0.59760 0.60896 0.61853 Alpha virt. eigenvalues -- 0.62718 0.63417 0.63846 0.63927 0.64620 Alpha virt. eigenvalues -- 0.65461 0.66011 0.67200 0.68468 0.70250 Alpha virt. eigenvalues -- 0.71039 0.71232 0.71553 0.72911 0.73727 Alpha virt. eigenvalues -- 0.73998 0.75516 0.75654 0.76007 0.77282 Alpha virt. eigenvalues -- 0.77594 0.78243 0.78862 0.79411 0.80401 Alpha virt. eigenvalues -- 0.81133 0.81655 0.82225 0.82848 0.83081 Alpha virt. eigenvalues -- 0.83791 0.84552 0.84899 0.85695 0.86422 Alpha virt. eigenvalues -- 0.86467 0.87783 0.88183 0.89715 0.89757 Alpha virt. eigenvalues -- 0.90413 0.91101 0.91532 0.91998 0.92711 Alpha virt. eigenvalues -- 0.92793 0.93745 0.94183 0.94755 0.95862 Alpha virt. eigenvalues -- 0.96311 0.96827 0.97467 0.98247 0.98747 Alpha virt. eigenvalues -- 0.98819 1.00163 1.00669 1.00921 1.01797 Alpha virt. eigenvalues -- 1.01983 1.02833 1.03118 1.03463 1.04978 Alpha virt. eigenvalues -- 1.05236 1.05720 1.07173 1.07219 1.08508 Alpha virt. eigenvalues -- 1.09012 1.09518 1.10191 1.10616 1.11693 Alpha virt. eigenvalues -- 1.12315 1.12769 1.13740 1.15187 1.15691 Alpha virt. eigenvalues -- 1.15879 1.16460 1.17838 1.18100 1.19289 Alpha virt. eigenvalues -- 1.19668 1.20515 1.22309 1.22869 1.23101 Alpha virt. eigenvalues -- 1.23579 1.23965 1.25243 1.25287 1.26025 Alpha virt. eigenvalues -- 1.26789 1.27437 1.27801 1.28884 1.30069 Alpha virt. eigenvalues -- 1.30732 1.31914 1.32989 1.33396 1.34653 Alpha virt. eigenvalues -- 1.36188 1.36493 1.36775 1.38268 1.39135 Alpha virt. eigenvalues -- 1.40153 1.40634 1.42187 1.42619 1.42893 Alpha virt. eigenvalues -- 1.44093 1.44880 1.45740 1.46484 1.47214 Alpha virt. eigenvalues -- 1.48154 1.48181 1.49734 1.50129 1.50483 Alpha virt. eigenvalues -- 1.51693 1.52711 1.53429 1.54629 1.55139 Alpha virt. eigenvalues -- 1.55648 1.55955 1.56489 1.57021 1.58013 Alpha virt. eigenvalues -- 1.58092 1.58770 1.59387 1.60005 1.60270 Alpha virt. eigenvalues -- 1.61416 1.62381 1.63102 1.64011 1.64504 Alpha virt. eigenvalues -- 1.64942 1.66166 1.66483 1.67386 1.68189 Alpha virt. eigenvalues -- 1.69036 1.69950 1.70714 1.71361 1.72287 Alpha virt. eigenvalues -- 1.73199 1.74195 1.74301 1.75166 1.75777 Alpha virt. eigenvalues -- 1.76190 1.78018 1.78683 1.79406 1.80480 Alpha virt. eigenvalues -- 1.81583 1.81805 1.82681 1.83782 1.85069 Alpha virt. eigenvalues -- 1.85998 1.86589 1.88325 1.88696 1.90239 Alpha virt. eigenvalues -- 1.90707 1.92384 1.92786 1.93291 1.95985 Alpha virt. eigenvalues -- 1.96992 1.98656 1.99074 1.99418 2.00211 Alpha virt. eigenvalues -- 2.01417 2.01886 2.03542 2.05231 2.07203 Alpha virt. eigenvalues -- 2.08132 2.08736 2.09739 2.10139 2.10636 Alpha virt. eigenvalues -- 2.11710 2.12506 2.14012 2.14840 2.15676 Alpha virt. eigenvalues -- 2.16570 2.17448 2.19123 2.20523 2.21015 Alpha virt. eigenvalues -- 2.21978 2.23258 2.25497 2.26971 2.27764 Alpha virt. eigenvalues -- 2.28042 2.30390 2.31327 2.32424 2.34706 Alpha virt. eigenvalues -- 2.35871 2.36540 2.38129 2.39236 2.41160 Alpha virt. eigenvalues -- 2.42498 2.44304 2.44498 2.45692 2.47617 Alpha virt. eigenvalues -- 2.48351 2.49186 2.50487 2.51199 2.54938 Alpha virt. eigenvalues -- 2.55659 2.55877 2.59285 2.59748 2.61945 Alpha virt. eigenvalues -- 2.63578 2.65100 2.65947 2.67122 2.68355 Alpha virt. eigenvalues -- 2.71032 2.72653 2.74138 2.75190 2.76817 Alpha virt. eigenvalues -- 2.78297 2.80529 2.81513 2.82740 2.84220 Alpha virt. eigenvalues -- 2.85850 2.87775 2.89377 2.91891 2.92648 Alpha virt. eigenvalues -- 2.95410 2.97245 2.99804 3.01423 3.02697 Alpha virt. eigenvalues -- 3.05423 3.08224 3.10186 3.12035 3.13137 Alpha virt. eigenvalues -- 3.16407 3.16848 3.18931 3.20147 3.21102 Alpha virt. eigenvalues -- 3.23445 3.24794 3.25928 3.28929 3.30154 Alpha virt. eigenvalues -- 3.31763 3.32192 3.33171 3.34710 3.35702 Alpha virt. eigenvalues -- 3.36204 3.38089 3.41604 3.42418 3.44472 Alpha virt. eigenvalues -- 3.45001 3.46521 3.47022 3.48917 3.49426 Alpha virt. eigenvalues -- 3.49804 3.50973 3.52248 3.53266 3.53820 Alpha virt. eigenvalues -- 3.56093 3.57025 3.57988 3.59540 3.60836 Alpha virt. eigenvalues -- 3.62490 3.64131 3.65878 3.67427 3.68147 Alpha virt. eigenvalues -- 3.69096 3.70562 3.70973 3.72739 3.73664 Alpha virt. eigenvalues -- 3.74491 3.75731 3.77194 3.78615 3.80618 Alpha virt. eigenvalues -- 3.81837 3.83281 3.84165 3.85430 3.88220 Alpha virt. eigenvalues -- 3.89329 3.91089 3.92594 3.94231 3.94737 Alpha virt. eigenvalues -- 3.96271 3.97327 3.99862 4.00184 4.01806 Alpha virt. eigenvalues -- 4.02031 4.03104 4.05392 4.06197 4.06723 Alpha virt. eigenvalues -- 4.08511 4.09201 4.10843 4.12308 4.13005 Alpha virt. eigenvalues -- 4.14064 4.16047 4.17339 4.19071 4.19824 Alpha virt. eigenvalues -- 4.20386 4.23108 4.23567 4.24601 4.26670 Alpha virt. eigenvalues -- 4.30428 4.30979 4.32289 4.33123 4.34318 Alpha virt. eigenvalues -- 4.35312 4.37852 4.38358 4.39228 4.42792 Alpha virt. eigenvalues -- 4.44526 4.46899 4.47625 4.49385 4.50095 Alpha virt. eigenvalues -- 4.51856 4.54063 4.54900 4.55643 4.57081 Alpha virt. eigenvalues -- 4.58385 4.59046 4.60819 4.62046 4.62359 Alpha virt. eigenvalues -- 4.62871 4.64592 4.66709 4.67750 4.71173 Alpha virt. eigenvalues -- 4.72393 4.75358 4.75722 4.77746 4.78468 Alpha virt. eigenvalues -- 4.79835 4.81896 4.83878 4.86014 4.88426 Alpha virt. eigenvalues -- 4.91134 4.93738 4.94498 4.96275 4.97252 Alpha virt. eigenvalues -- 4.98853 5.00443 5.01866 5.03049 5.05296 Alpha virt. eigenvalues -- 5.05742 5.07823 5.09182 5.11102 5.11640 Alpha virt. eigenvalues -- 5.12622 5.14608 5.15762 5.17426 5.19260 Alpha virt. eigenvalues -- 5.21186 5.21691 5.24173 5.26046 5.26886 Alpha virt. eigenvalues -- 5.27350 5.28053 5.34380 5.35252 5.37840 Alpha virt. eigenvalues -- 5.38975 5.39731 5.44021 5.45637 5.46344 Alpha virt. eigenvalues -- 5.48565 5.51677 5.54345 5.56310 5.56707 Alpha virt. eigenvalues -- 5.61139 5.63278 5.65361 5.69588 5.72587 Alpha virt. eigenvalues -- 5.76132 5.79837 5.82335 5.85413 5.87414 Alpha virt. eigenvalues -- 5.90205 5.91735 5.93159 5.96221 5.97556 Alpha virt. eigenvalues -- 6.01811 6.06579 6.07976 6.11806 6.16635 Alpha virt. eigenvalues -- 6.21606 6.24322 6.28275 6.31488 6.34415 Alpha virt. eigenvalues -- 6.37982 6.41138 6.44475 6.46310 6.50738 Alpha virt. eigenvalues -- 6.51692 6.53804 6.55539 6.57395 6.59017 Alpha virt. eigenvalues -- 6.62197 6.66377 6.67112 6.69555 6.70282 Alpha virt. eigenvalues -- 6.73392 6.76827 6.78491 6.80157 6.88387 Alpha virt. eigenvalues -- 6.90080 6.92582 6.97104 6.97570 7.00896 Alpha virt. eigenvalues -- 7.02648 7.04578 7.05288 7.08706 7.09659 Alpha virt. eigenvalues -- 7.10958 7.13894 7.17043 7.19799 7.22953 Alpha virt. eigenvalues -- 7.30060 7.33825 7.36786 7.40972 7.47705 Alpha virt. eigenvalues -- 7.52703 7.57775 7.66039 7.73195 7.77341 Alpha virt. eigenvalues -- 7.80542 7.98300 8.03768 8.25832 8.38195 Alpha virt. eigenvalues -- 8.48446 14.36751 15.08044 15.17452 15.74148 Alpha virt. eigenvalues -- 17.22526 17.64663 18.07899 18.88890 19.09637 Beta occ. eigenvalues -- -19.33844 -19.32457 -19.31844 -19.29522 -10.36044 Beta occ. eigenvalues -- -10.35323 -10.30715 -10.29151 -10.28945 -1.25836 Beta occ. eigenvalues -- -1.23272 -1.04198 -0.97881 -0.89517 -0.84702 Beta occ. eigenvalues -- -0.80953 -0.70460 -0.69755 -0.64278 -0.61164 Beta occ. eigenvalues -- -0.58564 -0.57634 -0.55246 -0.53081 -0.52314 Beta occ. eigenvalues -- -0.50130 -0.49467 -0.48956 -0.48748 -0.46829 Beta occ. eigenvalues -- -0.44405 -0.43715 -0.40909 -0.39920 -0.37622 Beta occ. eigenvalues -- -0.33286 Beta virt. eigenvalues -- -0.04265 0.03091 0.03564 0.03780 0.04456 Beta virt. eigenvalues -- 0.05225 0.05511 0.05847 0.06892 0.07226 Beta virt. eigenvalues -- 0.07813 0.08253 0.09680 0.10330 0.10428 Beta virt. eigenvalues -- 0.11069 0.11368 0.12254 0.12547 0.12825 Beta virt. eigenvalues -- 0.13248 0.13882 0.14166 0.14548 0.14865 Beta virt. eigenvalues -- 0.15335 0.15599 0.15890 0.16550 0.17110 Beta virt. eigenvalues -- 0.18074 0.18537 0.19248 0.20026 0.20185 Beta virt. eigenvalues -- 0.20654 0.21201 0.21653 0.22506 0.22673 Beta virt. eigenvalues -- 0.23375 0.23694 0.24267 0.24990 0.25372 Beta virt. eigenvalues -- 0.25523 0.26055 0.26877 0.27201 0.27497 Beta virt. eigenvalues -- 0.28430 0.28576 0.28789 0.29129 0.30624 Beta virt. eigenvalues -- 0.31138 0.31436 0.32040 0.32322 0.33211 Beta virt. eigenvalues -- 0.33950 0.34213 0.34366 0.35283 0.35594 Beta virt. eigenvalues -- 0.35890 0.36408 0.37006 0.37764 0.37988 Beta virt. eigenvalues -- 0.38104 0.38336 0.38612 0.39402 0.40101 Beta virt. eigenvalues -- 0.40289 0.40915 0.41273 0.41604 0.41894 Beta virt. eigenvalues -- 0.42632 0.43114 0.43408 0.43693 0.44035 Beta virt. eigenvalues -- 0.44862 0.45533 0.46348 0.46937 0.46986 Beta virt. eigenvalues -- 0.47408 0.47996 0.48175 0.49103 0.49627 Beta virt. eigenvalues -- 0.49974 0.50320 0.50436 0.51166 0.52018 Beta virt. eigenvalues -- 0.52551 0.53026 0.53359 0.54316 0.54438 Beta virt. eigenvalues -- 0.55633 0.56010 0.56621 0.57139 0.57765 Beta virt. eigenvalues -- 0.58529 0.58882 0.59499 0.59874 0.61008 Beta virt. eigenvalues -- 0.61948 0.62869 0.63552 0.64020 0.64046 Beta virt. eigenvalues -- 0.64795 0.65593 0.66180 0.67318 0.68583 Beta virt. eigenvalues -- 0.70352 0.71145 0.71321 0.71652 0.73060 Beta virt. eigenvalues -- 0.73895 0.74104 0.75644 0.75783 0.76210 Beta virt. eigenvalues -- 0.77389 0.77756 0.78356 0.78938 0.79499 Beta virt. eigenvalues -- 0.80471 0.81248 0.81722 0.82331 0.82957 Beta virt. eigenvalues -- 0.83173 0.83887 0.84643 0.85070 0.85767 Beta virt. eigenvalues -- 0.86441 0.86575 0.87876 0.88261 0.89808 Beta virt. eigenvalues -- 0.89881 0.90514 0.91209 0.91635 0.92094 Beta virt. eigenvalues -- 0.92834 0.92970 0.93824 0.94284 0.94819 Beta virt. eigenvalues -- 0.95950 0.96369 0.96930 0.97542 0.98448 Beta virt. eigenvalues -- 0.98862 0.98931 1.00327 1.00788 1.01062 Beta virt. eigenvalues -- 1.02011 1.02187 1.02915 1.03200 1.03597 Beta virt. eigenvalues -- 1.05051 1.05326 1.05816 1.07257 1.07324 Beta virt. eigenvalues -- 1.08556 1.09090 1.09626 1.10275 1.10740 Beta virt. eigenvalues -- 1.11798 1.12418 1.12884 1.13821 1.15266 Beta virt. eigenvalues -- 1.15770 1.15968 1.16570 1.17886 1.18241 Beta virt. eigenvalues -- 1.19341 1.19752 1.20612 1.22388 1.22920 Beta virt. eigenvalues -- 1.23139 1.23712 1.24075 1.25278 1.25401 Beta virt. eigenvalues -- 1.26111 1.26831 1.27550 1.27983 1.28968 Beta virt. eigenvalues -- 1.30201 1.30804 1.31971 1.33109 1.33490 Beta virt. eigenvalues -- 1.34770 1.36262 1.36602 1.36855 1.38319 Beta virt. eigenvalues -- 1.39275 1.40267 1.40773 1.42261 1.42704 Beta virt. eigenvalues -- 1.43036 1.44272 1.44996 1.45796 1.46631 Beta virt. eigenvalues -- 1.47339 1.48308 1.48388 1.49813 1.50284 Beta virt. eigenvalues -- 1.50555 1.51775 1.52762 1.53556 1.54776 Beta virt. eigenvalues -- 1.55254 1.55778 1.56015 1.56585 1.57143 Beta virt. eigenvalues -- 1.58095 1.58185 1.58886 1.59514 1.60111 Beta virt. eigenvalues -- 1.60336 1.61484 1.62497 1.63201 1.64101 Beta virt. eigenvalues -- 1.64674 1.65131 1.66334 1.66594 1.67508 Beta virt. eigenvalues -- 1.68382 1.69237 1.70074 1.70947 1.71458 Beta virt. eigenvalues -- 1.72459 1.73445 1.74319 1.74583 1.75335 Beta virt. eigenvalues -- 1.75906 1.76335 1.78198 1.78813 1.79550 Beta virt. eigenvalues -- 1.80616 1.81676 1.81921 1.82758 1.83899 Beta virt. eigenvalues -- 1.85187 1.86097 1.86773 1.88414 1.88904 Beta virt. eigenvalues -- 1.90327 1.90905 1.92609 1.92976 1.93403 Beta virt. eigenvalues -- 1.96138 1.97077 1.98802 1.99237 1.99669 Beta virt. eigenvalues -- 2.00340 2.01565 2.02065 2.03884 2.05364 Beta virt. eigenvalues -- 2.07457 2.08246 2.08872 2.09866 2.10259 Beta virt. eigenvalues -- 2.10713 2.11824 2.12653 2.14236 2.14948 Beta virt. eigenvalues -- 2.15889 2.16802 2.17600 2.19308 2.20823 Beta virt. eigenvalues -- 2.21142 2.22187 2.23437 2.25805 2.27129 Beta virt. eigenvalues -- 2.27981 2.28214 2.30651 2.31540 2.32647 Beta virt. eigenvalues -- 2.35007 2.35992 2.36724 2.38316 2.39459 Beta virt. eigenvalues -- 2.41367 2.42748 2.44651 2.44855 2.45925 Beta virt. eigenvalues -- 2.47928 2.48763 2.49498 2.50769 2.51481 Beta virt. eigenvalues -- 2.55361 2.55948 2.56113 2.59656 2.59974 Beta virt. eigenvalues -- 2.62278 2.63808 2.65266 2.66144 2.67406 Beta virt. eigenvalues -- 2.68600 2.71258 2.72856 2.74323 2.75374 Beta virt. eigenvalues -- 2.77177 2.78543 2.80971 2.81777 2.82991 Beta virt. eigenvalues -- 2.84445 2.86125 2.88073 2.89565 2.92209 Beta virt. eigenvalues -- 2.93134 2.95716 2.97468 3.00190 3.01811 Beta virt. eigenvalues -- 3.03263 3.05607 3.08484 3.10650 3.12262 Beta virt. eigenvalues -- 3.13458 3.16604 3.17050 3.19103 3.20459 Beta virt. eigenvalues -- 3.21262 3.23680 3.25116 3.26257 3.29141 Beta virt. eigenvalues -- 3.30588 3.31887 3.32381 3.33540 3.35091 Beta virt. eigenvalues -- 3.36082 3.36547 3.38346 3.41783 3.42840 Beta virt. eigenvalues -- 3.44642 3.45207 3.46772 3.47373 3.49167 Beta virt. eigenvalues -- 3.49696 3.50130 3.51225 3.52505 3.53748 Beta virt. eigenvalues -- 3.54125 3.56361 3.57195 3.58278 3.59726 Beta virt. eigenvalues -- 3.61021 3.62873 3.64329 3.66185 3.67669 Beta virt. eigenvalues -- 3.68411 3.69370 3.70840 3.71203 3.72986 Beta virt. eigenvalues -- 3.73909 3.74743 3.75903 3.77501 3.78759 Beta virt. eigenvalues -- 3.80818 3.82030 3.83435 3.84544 3.85640 Beta virt. eigenvalues -- 3.88690 3.89553 3.91700 3.92754 3.94417 Beta virt. eigenvalues -- 3.94878 3.96428 3.97643 4.00251 4.00937 Beta virt. eigenvalues -- 4.01967 4.02347 4.03381 4.05732 4.06409 Beta virt. eigenvalues -- 4.07033 4.08741 4.09597 4.11205 4.12569 Beta virt. eigenvalues -- 4.13229 4.14244 4.16348 4.17857 4.19288 Beta virt. eigenvalues -- 4.20309 4.20862 4.23291 4.23769 4.24911 Beta virt. eigenvalues -- 4.26963 4.30622 4.31249 4.32555 4.33384 Beta virt. eigenvalues -- 4.34647 4.35538 4.38156 4.38557 4.39382 Beta virt. eigenvalues -- 4.43095 4.44906 4.47073 4.47850 4.49640 Beta virt. eigenvalues -- 4.50430 4.52036 4.54319 4.55040 4.55911 Beta virt. eigenvalues -- 4.57424 4.58590 4.59294 4.61032 4.62255 Beta virt. eigenvalues -- 4.62587 4.63060 4.64793 4.66930 4.67947 Beta virt. eigenvalues -- 4.71369 4.72694 4.75512 4.76020 4.77896 Beta virt. eigenvalues -- 4.78780 4.80167 4.82058 4.84083 4.86160 Beta virt. eigenvalues -- 4.88693 4.91431 4.94025 4.94960 4.96748 Beta virt. eigenvalues -- 4.97492 4.99175 5.00602 5.02072 5.03207 Beta virt. eigenvalues -- 5.05461 5.05991 5.07939 5.09336 5.11352 Beta virt. eigenvalues -- 5.11897 5.12727 5.14819 5.15946 5.17668 Beta virt. eigenvalues -- 5.19448 5.21348 5.21932 5.24371 5.26222 Beta virt. eigenvalues -- 5.27133 5.27661 5.28282 5.34567 5.35390 Beta virt. eigenvalues -- 5.38049 5.39119 5.39947 5.44172 5.45809 Beta virt. eigenvalues -- 5.46665 5.48839 5.51879 5.54545 5.56585 Beta virt. eigenvalues -- 5.56915 5.61425 5.63455 5.65481 5.69955 Beta virt. eigenvalues -- 5.72814 5.76420 5.80615 5.83166 5.85586 Beta virt. eigenvalues -- 5.87723 5.90349 5.91844 5.93448 5.96365 Beta virt. eigenvalues -- 5.97867 6.02038 6.06783 6.08271 6.12016 Beta virt. eigenvalues -- 6.16999 6.22147 6.24600 6.28850 6.31948 Beta virt. eigenvalues -- 6.35390 6.38115 6.41363 6.45226 6.46542 Beta virt. eigenvalues -- 6.50978 6.51764 6.54371 6.55803 6.57793 Beta virt. eigenvalues -- 6.59510 6.62792 6.66805 6.68317 6.69916 Beta virt. eigenvalues -- 6.71099 6.73879 6.77394 6.78677 6.80676 Beta virt. eigenvalues -- 6.89822 6.90314 6.92981 6.97485 6.98171 Beta virt. eigenvalues -- 7.01211 7.02969 7.05844 7.06205 7.09264 Beta virt. eigenvalues -- 7.10842 7.12061 7.14705 7.17812 7.20651 Beta virt. eigenvalues -- 7.24417 7.31372 7.34306 7.37885 7.42358 Beta virt. eigenvalues -- 7.48234 7.54239 7.59845 7.66356 7.73479 Beta virt. eigenvalues -- 7.78190 7.81223 8.00158 8.05607 8.25935 Beta virt. eigenvalues -- 8.38406 8.48921 14.38136 15.08349 15.17607 Beta virt. eigenvalues -- 15.74334 17.22978 17.64719 18.08020 18.89081 Beta virt. eigenvalues -- 19.09988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.464728 0.409873 0.395715 0.436843 -0.601412 -0.078019 2 H 0.409873 0.362188 0.004185 -0.004136 -0.047103 0.002022 3 H 0.395715 0.004185 0.360916 0.004932 0.031598 -0.011713 4 H 0.436843 -0.004136 0.004932 0.364287 -0.077553 -0.021559 5 C -0.601412 -0.047103 0.031598 -0.077553 6.373339 0.175381 6 H -0.078019 0.002022 -0.011713 -0.021559 0.175381 0.568573 7 C 0.062993 -0.005596 -0.017991 0.005243 -0.377395 -0.066344 8 H -0.043346 0.004337 -0.001311 -0.007594 0.004515 0.023190 9 C -0.032660 0.004152 0.004437 -0.008873 0.120332 0.011542 10 H 0.002147 0.000710 0.000465 -0.000417 0.002254 0.003305 11 C 0.003205 0.000073 0.001103 0.000704 -0.057348 -0.013666 12 H -0.000044 -0.000180 -0.000148 0.000150 0.000962 -0.000868 13 H 0.000219 0.000007 0.000192 0.000006 -0.000452 -0.001376 14 H 0.000189 0.000183 0.000634 -0.000362 0.000158 -0.001141 15 O 0.080538 -0.003991 -0.007188 0.015248 -0.296226 -0.003983 16 O 0.048730 -0.000602 0.001786 -0.009808 -0.166004 0.005339 17 H -0.011120 0.000959 -0.001085 -0.004077 0.007669 0.020422 18 H -0.021511 -0.003206 -0.009609 0.005771 -0.004022 0.006462 19 O -0.012320 -0.000898 -0.002160 0.000637 0.059122 0.030228 20 O -0.008701 -0.000373 -0.004793 -0.000045 -0.201862 -0.021596 7 8 9 10 11 12 1 C 0.062993 -0.043346 -0.032660 0.002147 0.003205 -0.000044 2 H -0.005596 0.004337 0.004152 0.000710 0.000073 -0.000180 3 H -0.017991 -0.001311 0.004437 0.000465 0.001103 -0.000148 4 H 0.005243 -0.007594 -0.008873 -0.000417 0.000704 0.000150 5 C -0.377395 0.004515 0.120332 0.002254 -0.057348 0.000962 6 H -0.066344 0.023190 0.011542 0.003305 -0.013666 -0.000868 7 C 6.336807 0.261831 -0.196552 -0.038503 0.157163 0.011283 8 H 0.261831 0.499563 0.035304 -0.013822 0.013013 -0.009641 9 C -0.196552 0.035304 5.734472 0.438849 -0.453087 -0.003578 10 H -0.038503 -0.013822 0.438849 0.460513 -0.129488 -0.003676 11 C 0.157163 0.013013 -0.453087 -0.129488 6.338214 0.392170 12 H 0.011283 -0.009641 -0.003578 -0.003676 0.392170 0.354912 13 H 0.000762 0.000461 -0.070931 -0.011465 0.460926 -0.002614 14 H -0.012373 0.009142 -0.017567 -0.005488 0.407123 -0.004162 15 O 0.082004 0.004793 -0.004426 -0.004034 -0.004989 -0.000500 16 O 0.003562 -0.008874 -0.007193 -0.000814 0.001879 0.000224 17 H -0.005876 -0.000206 0.003320 0.002076 -0.000536 -0.000133 18 H 0.371295 -0.061116 -0.029225 0.012785 -0.059090 0.000632 19 O 0.052913 0.000651 -0.124395 -0.096224 0.051053 -0.007702 20 O 0.056953 -0.009527 -0.045836 0.044873 -0.013585 0.001735 13 14 15 16 17 18 1 C 0.000219 0.000189 0.080538 0.048730 -0.011120 -0.021511 2 H 0.000007 0.000183 -0.003991 -0.000602 0.000959 -0.003206 3 H 0.000192 0.000634 -0.007188 0.001786 -0.001085 -0.009609 4 H 0.000006 -0.000362 0.015248 -0.009808 -0.004077 0.005771 5 C -0.000452 0.000158 -0.296226 -0.166004 0.007669 -0.004022 6 H -0.001376 -0.001141 -0.003983 0.005339 0.020422 0.006462 7 C 0.000762 -0.012373 0.082004 0.003562 -0.005876 0.371295 8 H 0.000461 0.009142 0.004793 -0.008874 -0.000206 -0.061116 9 C -0.070931 -0.017567 -0.004426 -0.007193 0.003320 -0.029225 10 H -0.011465 -0.005488 -0.004034 -0.000814 0.002076 0.012785 11 C 0.460926 0.407123 -0.004989 0.001879 -0.000536 -0.059090 12 H -0.002614 -0.004162 -0.000500 0.000224 -0.000133 0.000632 13 H 0.380160 -0.007169 -0.000851 0.000103 -0.000014 -0.000210 14 H -0.007169 0.410264 0.000497 -0.000011 0.000063 -0.034387 15 O -0.000851 0.000497 8.849595 -0.189630 0.029081 -0.009160 16 O 0.000103 -0.000011 -0.189630 8.456696 0.191627 -0.000518 17 H -0.000014 0.000063 0.029081 0.191627 0.573409 0.000524 18 H -0.000210 -0.034387 -0.009160 -0.000518 0.000524 0.544201 19 O 0.013435 0.016669 0.004468 -0.001605 -0.001375 0.014763 20 O -0.001458 -0.003436 0.007391 0.003166 0.009015 -0.000847 19 20 1 C -0.012320 -0.008701 2 H -0.000898 -0.000373 3 H -0.002160 -0.004793 4 H 0.000637 -0.000045 5 C 0.059122 -0.201862 6 H 0.030228 -0.021596 7 C 0.052913 0.056953 8 H 0.000651 -0.009527 9 C -0.124395 -0.045836 10 H -0.096224 0.044873 11 C 0.051053 -0.013585 12 H -0.007702 0.001735 13 H 0.013435 -0.001458 14 H 0.016669 -0.003436 15 O 0.004468 0.007391 16 O -0.001605 0.003166 17 H -0.001375 0.009015 18 H 0.014763 -0.000847 19 O 8.718249 -0.246409 20 O -0.246409 8.964208 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002649 0.011971 -0.004881 -0.005222 0.013330 0.010901 2 H 0.011971 0.010005 -0.000288 -0.001590 -0.005187 -0.000552 3 H -0.004881 -0.000288 0.001011 0.002228 -0.002174 0.000930 4 H -0.005222 -0.001590 0.002228 0.003167 0.002363 0.000931 5 C 0.013330 -0.005187 -0.002174 0.002363 0.769481 -0.012035 6 H 0.010901 -0.000552 0.000930 0.000931 -0.012035 -0.095389 7 C 0.006214 0.001654 0.002320 -0.000681 -0.105509 0.007027 8 H 0.004581 -0.000045 -0.000007 0.000247 0.000552 -0.002516 9 C 0.005843 -0.000088 0.000253 0.000976 0.031224 -0.010998 10 H -0.000466 -0.000027 -0.000144 0.000075 -0.008137 -0.000826 11 C -0.000470 -0.000163 -0.000008 0.000093 -0.011249 0.002213 12 H -0.000058 0.000015 0.000058 -0.000023 0.000888 -0.000451 13 H -0.000022 -0.000014 -0.000030 0.000014 -0.000628 0.000198 14 H 0.000008 -0.000036 -0.000058 0.000033 -0.001147 0.000095 15 O -0.003443 0.001236 -0.000026 -0.001595 -0.048389 0.008865 16 O -0.001648 -0.000670 0.000300 0.001360 -0.015356 0.001798 17 H 0.000343 -0.000032 0.000015 0.000038 0.004235 -0.000792 18 H -0.000855 0.000224 0.000455 -0.000276 -0.009879 0.003572 19 O 0.001735 0.000177 -0.000118 -0.000315 0.040033 -0.003025 20 O -0.007428 -0.000004 0.000500 -0.000307 -0.146195 -0.024966 7 8 9 10 11 12 1 C 0.006214 0.004581 0.005843 -0.000466 -0.000470 -0.000058 2 H 0.001654 -0.000045 -0.000088 -0.000027 -0.000163 0.000015 3 H 0.002320 -0.000007 0.000253 -0.000144 -0.000008 0.000058 4 H -0.000681 0.000247 0.000976 0.000075 0.000093 -0.000023 5 C -0.105509 0.000552 0.031224 -0.008137 -0.011249 0.000888 6 H 0.007027 -0.002516 -0.010998 -0.000826 0.002213 -0.000451 7 C 0.021078 0.003972 -0.017486 0.009857 0.004849 -0.002434 8 H 0.003972 0.002764 0.002958 0.000506 -0.003534 0.000683 9 C -0.017486 0.002958 0.089225 -0.003108 -0.028642 0.009241 10 H 0.009857 0.000506 -0.003108 0.001280 0.000898 0.000483 11 C 0.004849 -0.003534 -0.028642 0.000898 0.017078 -0.007104 12 H -0.002434 0.000683 0.009241 0.000483 -0.007104 0.001572 13 H 0.001534 -0.000191 -0.008885 -0.000200 0.005421 -0.001456 14 H 0.000944 -0.000589 -0.001926 0.000167 -0.000482 0.000119 15 O 0.015802 0.000515 -0.005609 0.001706 0.001673 -0.000085 16 O 0.000285 0.000283 -0.000892 0.000172 0.000333 -0.000020 17 H 0.000238 -0.000091 0.000073 -0.000088 0.000023 0.000007 18 H 0.007041 0.003781 -0.008119 -0.000065 0.005063 -0.000803 19 O -0.011978 -0.000057 -0.017156 -0.002992 0.005510 -0.000678 20 O 0.036210 0.000534 -0.009709 0.003804 0.005737 -0.000176 13 14 15 16 17 18 1 C -0.000022 0.000008 -0.003443 -0.001648 0.000343 -0.000855 2 H -0.000014 -0.000036 0.001236 -0.000670 -0.000032 0.000224 3 H -0.000030 -0.000058 -0.000026 0.000300 0.000015 0.000455 4 H 0.000014 0.000033 -0.001595 0.001360 0.000038 -0.000276 5 C -0.000628 -0.001147 -0.048389 -0.015356 0.004235 -0.009879 6 H 0.000198 0.000095 0.008865 0.001798 -0.000792 0.003572 7 C 0.001534 0.000944 0.015802 0.000285 0.000238 0.007041 8 H -0.000191 -0.000589 0.000515 0.000283 -0.000091 0.003781 9 C -0.008885 -0.001926 -0.005609 -0.000892 0.000073 -0.008119 10 H -0.000200 0.000167 0.001706 0.000172 -0.000088 -0.000065 11 C 0.005421 -0.000482 0.001673 0.000333 0.000023 0.005063 12 H -0.001456 0.000119 -0.000085 -0.000020 0.000007 -0.000803 13 H 0.001471 -0.000177 0.000067 0.000013 -0.000002 0.000564 14 H -0.000177 0.000808 0.000089 0.000045 -0.000007 0.000504 15 O 0.000067 0.000089 0.093315 -0.008736 0.000489 0.000283 16 O 0.000013 0.000045 -0.008736 0.018632 -0.001239 0.000003 17 H -0.000002 -0.000007 0.000489 -0.001239 0.001029 -0.000015 18 H 0.000564 0.000504 0.000283 0.000003 -0.000015 -0.004085 19 O 0.002075 -0.000248 -0.000723 -0.000988 0.000357 -0.001624 20 O 0.000238 0.000613 0.006571 0.003939 -0.001385 0.002946 19 20 1 C 0.001735 -0.007428 2 H 0.000177 -0.000004 3 H -0.000118 0.000500 4 H -0.000315 -0.000307 5 C 0.040033 -0.146195 6 H -0.003025 -0.024966 7 C -0.011978 0.036210 8 H -0.000057 0.000534 9 C -0.017156 -0.009709 10 H -0.002992 0.003804 11 C 0.005510 0.005737 12 H -0.000678 -0.000176 13 H 0.002075 0.000238 14 H -0.000248 0.000613 15 O -0.000723 0.006571 16 O -0.000988 0.003939 17 H 0.000357 -0.001385 18 H -0.001624 0.002946 19 O 0.110879 -0.049397 20 O -0.049397 0.591628 Mulliken charges and spin densities: 1 2 1 C -1.096045 0.033084 2 H 0.277397 0.016587 3 H 0.250036 0.000338 4 H 0.300604 0.001516 5 C 1.054046 0.496221 6 H 0.373801 -0.115020 7 C -0.682181 -0.019063 8 H 0.298638 0.014347 9 C 0.641913 0.027176 10 H 0.335952 0.002895 11 C -1.094837 -0.002757 12 H 0.271177 -0.000221 13 H 0.240270 -0.000009 14 H 0.241172 -0.001245 15 O -0.548639 0.062004 16 O -0.328055 -0.002383 17 H 0.186256 0.003195 18 H 0.276469 -0.001286 19 O -0.469103 0.071468 20 O -0.528872 0.413153 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.268007 0.051525 5 C 1.054046 0.496221 7 C -0.107073 -0.006001 9 C 0.977866 0.030071 11 C -0.342219 -0.004232 15 O -0.548639 0.062004 16 O -0.141799 0.000811 19 O -0.469103 0.071468 20 O -0.155071 0.298133 APT charges: 1 1 C -0.059006 2 H -0.031829 3 H 0.020060 4 H 0.032376 5 C 0.711231 6 H -0.222433 7 C -0.120429 8 H 0.032733 9 C 0.423465 10 H -0.040604 11 C 0.040190 12 H 0.002542 13 H 0.000897 14 H 0.001630 15 O -0.405617 16 O -0.246186 17 H 0.238086 18 H -0.005220 19 O -0.460152 20 O 0.088268 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.038400 5 C 0.711231 7 C -0.092917 9 C 0.382861 11 C 0.045259 15 O -0.405617 16 O -0.008101 19 O -0.460152 20 O -0.134165 Electronic spatial extent (au): = 1365.7907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5371 Y= -1.9765 Z= -0.7160 Tot= 2.1697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6517 YY= -53.4188 ZZ= -56.2524 XY= -4.2853 XZ= -5.2430 YZ= -4.2698 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5441 YY= 1.6888 ZZ= -1.1447 XY= -4.2853 XZ= -5.2430 YZ= -4.2698 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3990 YYY= 10.3673 ZZZ= -1.5554 XYY= -13.3715 XXY= 5.0021 XXZ= 1.1227 XZZ= -1.3821 YZZ= 1.0249 YYZ= -8.1075 XYZ= 1.1769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1124.1816 YYYY= -345.8825 ZZZZ= -263.9340 XXXY= -7.7274 XXXZ= -8.8342 YYYX= -19.6750 YYYZ= -8.0684 ZZZX= 9.9804 ZZZY= -1.7259 XXYY= -223.3309 XXZZ= -234.0645 YYZZ= -99.3607 XXYZ= -8.5898 YYXZ= 11.1303 ZZXY= -7.2528 N-N= 5.105345467627D+02 E-N=-2.188016826278D+03 KE= 4.949939851099D+02 Exact polarizability: 112.225 4.740 88.094 -0.490 0.834 74.286 Approx polarizability: 104.184 1.572 98.221 2.730 4.278 84.044 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01453 16.33038 5.82708 5.44723 2 H(1) 0.01323 59.12698 21.09798 19.72264 3 H(1) 0.00073 3.25333 1.16087 1.08519 4 H(1) 0.00156 6.97122 2.48750 2.32535 5 C(13) 0.08859 99.58880 35.53576 33.21925 6 H(1) -0.01759 -78.64649 -28.06302 -26.23364 7 C(13) 0.00456 5.12339 1.82815 1.70898 8 H(1) 0.01316 58.80738 20.98394 19.61603 9 C(13) -0.00147 -1.65422 -0.59027 -0.55179 10 H(1) 0.00077 3.42789 1.22316 1.14342 11 C(13) -0.00166 -1.86482 -0.66541 -0.62204 12 H(1) -0.00017 -0.77511 -0.27658 -0.25855 13 H(1) 0.00004 0.18626 0.06646 0.06213 14 H(1) 0.00002 0.10152 0.03623 0.03386 15 O(17) 0.01243 -7.53433 -2.68844 -2.51318 16 O(17) 0.02471 -14.97991 -5.34520 -4.99676 17 H(1) 0.00093 4.17041 1.48811 1.39110 18 H(1) -0.00007 -0.30084 -0.10735 -0.10035 19 O(17) 0.02003 -12.14241 -4.33271 -4.05027 20 O(17) 0.04502 -27.29180 -9.73839 -9.10357 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000676 0.008730 -0.009405 2 Atom -0.002880 0.005009 -0.002129 3 Atom -0.007143 -0.001472 0.008615 4 Atom 0.009278 -0.005967 -0.003311 5 Atom -0.255169 0.437232 -0.182063 6 Atom -0.014583 0.104928 -0.090345 7 Atom -0.008280 0.022155 -0.013876 8 Atom -0.001734 0.000787 0.000947 9 Atom 0.005025 0.017884 -0.022910 10 Atom -0.001018 -0.004977 0.005995 11 Atom 0.002484 -0.000519 -0.001966 12 Atom 0.001697 -0.000706 -0.000992 13 Atom 0.003222 -0.001854 -0.001367 14 Atom 0.002700 -0.000104 -0.002597 15 Atom 0.108901 0.049923 -0.158824 16 Atom -0.015021 0.025857 -0.010836 17 Atom 0.001444 0.001369 -0.002813 18 Atom 0.000920 0.005138 -0.006058 19 Atom 0.030008 0.119538 -0.149546 20 Atom -0.035329 0.981814 -0.946485 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.029516 -0.020089 -0.023315 2 Atom 0.006010 -0.002731 -0.000251 3 Atom 0.002970 -0.002325 -0.008301 4 Atom 0.002571 -0.008666 -0.000487 5 Atom 0.189519 0.079969 0.316588 6 Atom 0.133954 0.035189 0.064435 7 Atom 0.000360 -0.001409 0.009675 8 Atom -0.004507 -0.002768 0.004889 9 Atom 0.024925 -0.002920 0.009548 10 Atom 0.000888 -0.005274 0.001275 11 Atom -0.002618 -0.002044 0.001807 12 Atom -0.001500 -0.001903 0.001235 13 Atom -0.001063 -0.002155 0.000746 14 Atom -0.002730 -0.000043 0.000373 15 Atom 0.274452 0.115629 0.116553 16 Atom -0.021715 0.003982 -0.000871 17 Atom -0.004901 0.004901 -0.003027 18 Atom -0.006626 0.002344 -0.001484 19 Atom 0.336020 -0.134189 -0.121219 20 Atom 1.322315 -0.038710 -0.073454 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0254 -3.404 -1.215 -1.135 -0.1441 0.6405 0.7543 1 C(13) Bbb -0.0250 -3.352 -1.196 -1.118 0.7991 -0.3743 0.4705 Bcc 0.0503 6.756 2.411 2.253 0.5837 0.6705 -0.4579 Baa -0.0072 -3.834 -1.368 -1.279 0.8169 -0.3938 0.4214 2 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 -0.3045 0.3261 0.8950 Bcc 0.0085 4.523 1.614 1.509 0.4899 0.8594 -0.1465 Baa -0.0086 -4.570 -1.631 -1.524 0.8504 -0.5096 -0.1311 3 H(1) Bbb -0.0053 -2.828 -1.009 -0.943 0.4999 0.7045 0.5038 Bcc 0.0139 7.397 2.640 2.468 -0.1643 -0.4940 0.8538 Baa -0.0080 -4.285 -1.529 -1.429 0.4585 -0.3817 0.8025 4 H(1) Bbb -0.0060 -3.191 -1.139 -1.064 0.0703 0.9158 0.3955 Bcc 0.0140 7.475 2.667 2.494 0.8859 0.1249 -0.4467 Baa -0.3153 -42.305 -15.096 -14.111 -0.0175 -0.3840 0.9232 5 C(13) Bbb -0.3036 -40.737 -14.536 -13.588 0.9732 -0.2181 -0.0722 Bcc 0.6188 83.042 29.632 27.700 0.2291 0.8972 0.3775 Baa -0.1112 -59.336 -21.173 -19.792 0.2962 -0.4368 0.8494 6 H(1) Bbb -0.0985 -52.559 -18.754 -17.532 0.7977 -0.3759 -0.4715 Bcc 0.2097 111.895 39.927 37.324 0.5253 0.8172 0.2371 Baa -0.0166 -2.223 -0.793 -0.741 0.1729 -0.2403 0.9552 7 C(13) Bbb -0.0080 -1.077 -0.384 -0.359 0.9849 0.0420 -0.1677 Bcc 0.0246 3.300 1.177 1.101 0.0002 0.9698 0.2439 Baa -0.0053 -2.848 -1.016 -0.950 0.6823 0.6915 -0.2374 8 H(1) Bbb -0.0031 -1.630 -0.582 -0.544 0.5712 -0.3015 0.7635 Bcc 0.0084 4.478 1.598 1.494 -0.4563 0.6565 0.6007 Baa -0.0282 -3.784 -1.350 -1.262 0.3523 -0.3688 0.8602 9 C(13) Bbb -0.0096 -1.282 -0.458 -0.428 0.7203 -0.4800 -0.5007 Bcc 0.0378 5.066 1.808 1.690 0.5976 0.7960 0.0965 Baa -0.0059 -3.164 -1.129 -1.055 -0.4684 0.8324 -0.2961 10 H(1) Bbb -0.0029 -1.562 -0.557 -0.521 0.7501 0.5518 0.3646 Bcc 0.0089 4.726 1.686 1.576 -0.4668 0.0514 0.8828 Baa -0.0032 -0.430 -0.154 -0.143 0.0779 -0.5028 0.8609 11 C(13) Bbb -0.0018 -0.245 -0.087 -0.082 0.6034 0.7112 0.3607 Bcc 0.0050 0.675 0.241 0.225 0.7936 -0.4913 -0.3588 Baa -0.0022 -1.172 -0.418 -0.391 0.2359 -0.4681 0.8516 12 H(1) Bbb -0.0013 -0.716 -0.255 -0.239 0.5586 0.7824 0.2754 Bcc 0.0035 1.888 0.674 0.630 0.7952 -0.4107 -0.4460 Baa -0.0025 -1.316 -0.470 -0.439 0.1701 -0.6284 0.7591 13 H(1) Bbb -0.0019 -0.996 -0.355 -0.332 0.3841 0.7516 0.5362 Bcc 0.0043 2.312 0.825 0.771 0.9075 -0.2004 -0.3692 Baa -0.0027 -1.440 -0.514 -0.480 -0.1317 -0.2756 0.9522 14 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 0.5064 0.8071 0.3036 Bcc 0.0044 2.334 0.833 0.779 0.8522 -0.5222 -0.0332 Baa -0.2120 15.338 5.473 5.116 0.1620 -0.5379 0.8273 15 O(17) Bbb -0.1913 13.841 4.939 4.617 0.6841 -0.5430 -0.4870 Bcc 0.4033 -29.179 -10.412 -9.733 0.7112 0.6448 0.2800 Baa -0.0252 1.821 0.650 0.608 0.8977 0.3781 -0.2263 16 O(17) Bbb -0.0102 0.737 0.263 0.246 0.1877 0.1366 0.9727 Bcc 0.0354 -2.559 -0.913 -0.854 -0.3987 0.9156 -0.0516 Baa -0.0060 -3.219 -1.149 -1.074 -0.5644 -0.0364 0.8247 17 H(1) Bbb -0.0030 -1.584 -0.565 -0.529 0.4809 0.7975 0.3644 Bcc 0.0090 4.804 1.714 1.602 0.6710 -0.6022 0.4326 Baa -0.0068 -3.635 -1.297 -1.212 -0.3500 -0.0782 0.9335 18 H(1) Bbb -0.0036 -1.909 -0.681 -0.637 0.7260 0.6070 0.3231 Bcc 0.0104 5.543 1.978 1.849 -0.5919 0.7908 -0.1557 Baa -0.2703 19.556 6.978 6.523 0.7689 -0.5773 0.2750 19 O(17) Bbb -0.1959 14.177 5.059 4.729 -0.0354 0.3910 0.9197 Bcc 0.4662 -33.734 -12.037 -11.252 0.6384 0.7168 -0.2803 Baa -0.9562 69.192 24.689 23.080 -0.4857 0.3615 0.7959 20 O(17) Bbb -0.9362 67.739 24.171 22.595 0.6663 -0.4362 0.6048 Bcc 1.8924 -136.931 -48.861 -45.675 0.5658 0.8240 -0.0290 --------------------------------------------------------------------------------- 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 ----1824.0202 -8.1940 -2.1515 0.0005 0.0008 0.0010 Low frequencies --- 9.8407 69.9609 99.5874 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 43.5477122 14.5094034 47.3650714 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 -- -1824.0198 69.9462 99.5862 Red. masses -- 1.1229 4.2227 4.3106 Frc consts -- 2.2011 0.0122 0.0252 IR Inten -- 1169.4199 4.8486 4.4334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.11 -0.13 -0.03 -0.10 0.11 0.02 2 1 0.01 0.01 -0.01 -0.07 -0.11 -0.09 -0.14 0.12 0.04 3 1 0.00 0.00 0.00 -0.21 -0.16 0.02 -0.15 0.11 0.05 4 1 -0.01 0.00 0.00 -0.12 -0.12 -0.12 -0.08 0.17 -0.04 5 6 -0.02 -0.05 -0.04 -0.01 -0.10 0.08 -0.01 0.04 0.05 6 1 0.58 0.79 0.16 -0.04 -0.10 0.11 0.03 0.02 0.07 7 6 0.00 0.01 0.00 0.02 -0.08 0.15 -0.01 0.00 0.13 8 1 -0.01 0.00 0.00 0.05 -0.21 0.25 0.00 -0.10 0.21 9 6 0.00 0.00 0.01 -0.08 -0.02 -0.03 -0.06 0.02 0.01 10 1 0.01 0.00 -0.01 -0.20 -0.12 -0.06 -0.20 0.06 0.09 11 6 0.00 0.00 0.00 -0.05 0.08 -0.09 -0.07 0.07 -0.25 12 1 0.00 0.00 0.00 -0.06 0.01 -0.04 -0.19 0.16 -0.33 13 1 -0.01 0.00 0.00 -0.12 0.12 -0.21 -0.11 0.10 -0.28 14 1 0.00 0.00 0.00 0.07 0.17 -0.07 0.09 -0.02 -0.36 15 8 0.01 0.00 0.01 0.09 -0.03 0.05 0.10 -0.02 -0.02 16 8 0.00 0.00 0.00 0.25 0.19 0.01 -0.02 -0.13 -0.20 17 1 0.00 0.00 0.00 0.45 0.11 0.15 -0.11 -0.09 -0.21 18 1 0.00 0.01 0.00 0.07 0.07 0.24 0.01 0.11 0.21 19 8 0.03 -0.01 0.00 -0.05 0.08 -0.10 0.07 -0.04 0.06 20 8 -0.05 -0.02 0.00 -0.11 -0.03 -0.03 0.08 -0.02 0.21 4 5 6 A A A Frequencies -- 136.5227 193.1135 212.6889 Red. masses -- 3.6021 1.0926 1.0645 Frc consts -- 0.0396 0.0240 0.0284 IR Inten -- 7.7204 0.1024 0.0280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.12 -0.15 0.02 -0.05 -0.01 -0.01 -0.01 0.00 2 1 -0.13 -0.02 -0.41 0.52 -0.26 0.22 -0.03 0.01 -0.03 3 1 -0.18 -0.38 -0.15 -0.17 0.43 0.15 -0.01 -0.05 -0.01 4 1 -0.09 -0.12 -0.09 -0.24 -0.36 -0.41 0.00 0.00 0.01 5 6 0.00 0.04 0.06 -0.01 0.02 0.00 0.00 0.00 0.01 6 1 0.05 0.02 0.14 0.00 0.03 0.00 0.00 0.01 0.00 7 6 0.01 0.03 0.11 -0.01 0.03 0.02 0.00 0.00 0.02 8 1 0.00 -0.08 0.19 -0.01 0.00 0.03 0.01 -0.02 0.04 9 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 10 1 0.02 -0.10 -0.07 0.01 0.01 0.00 0.01 0.00 0.01 11 6 0.00 -0.09 0.03 -0.02 -0.03 -0.01 0.00 -0.01 -0.01 12 1 -0.05 -0.21 0.13 -0.04 -0.02 -0.02 0.11 0.44 -0.37 13 1 0.03 -0.14 -0.09 0.01 -0.06 0.01 0.06 0.04 0.54 14 1 -0.01 0.02 0.10 -0.04 -0.06 -0.02 -0.18 -0.50 -0.26 15 8 0.11 0.19 0.05 -0.01 0.01 0.00 0.01 0.00 0.01 16 8 -0.12 -0.13 0.06 -0.01 0.01 -0.01 0.00 -0.01 0.01 17 1 -0.34 -0.02 0.21 0.00 0.01 0.03 0.00 0.00 0.01 18 1 0.00 0.12 0.18 -0.02 0.04 0.03 0.00 0.02 0.04 19 8 0.07 0.09 -0.10 0.02 0.01 0.00 0.00 0.01 0.00 20 8 0.04 0.04 -0.04 0.02 0.01 0.01 -0.01 0.01 -0.05 7 8 9 A A A Frequencies -- 255.3366 281.1833 292.7356 Red. masses -- 2.9141 1.9646 3.5469 Frc consts -- 0.1119 0.0915 0.1791 IR Inten -- 2.4070 37.4539 14.2758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.03 -0.02 -0.08 -0.06 0.13 -0.05 0.07 2 1 -0.01 0.04 0.16 0.02 -0.03 -0.20 0.16 -0.05 0.04 3 1 -0.27 0.38 0.08 -0.04 -0.19 -0.06 0.26 -0.09 0.00 4 1 -0.14 0.15 -0.32 -0.04 -0.12 -0.02 0.12 -0.12 0.22 5 6 0.02 -0.02 -0.03 -0.01 0.03 0.02 0.03 0.03 0.05 6 1 0.00 -0.04 -0.05 0.01 0.12 -0.05 -0.03 0.08 0.03 7 6 0.02 -0.11 0.01 0.00 0.02 0.05 -0.02 0.00 -0.03 8 1 0.02 -0.12 0.02 0.01 0.01 0.06 -0.10 0.13 -0.11 9 6 0.02 -0.09 0.03 0.03 0.00 0.08 -0.04 0.00 0.08 10 1 -0.04 -0.07 0.05 0.00 0.05 0.13 -0.06 0.09 0.15 11 6 0.11 0.15 -0.03 0.02 0.02 -0.07 -0.10 -0.06 -0.08 12 1 0.23 0.17 -0.03 -0.09 -0.01 -0.05 -0.30 -0.10 -0.06 13 1 -0.08 0.32 -0.05 -0.02 0.03 -0.20 -0.06 -0.13 -0.25 14 1 0.27 0.22 -0.04 0.17 0.05 -0.09 0.01 -0.06 -0.12 15 8 0.05 0.08 -0.02 -0.06 -0.05 0.02 0.15 0.12 0.03 16 8 -0.03 -0.05 0.12 -0.01 0.05 0.05 0.03 -0.04 -0.10 17 1 -0.10 0.00 0.30 -0.11 -0.02 -0.82 0.04 0.04 0.55 18 1 -0.03 -0.09 0.04 -0.03 0.02 0.07 -0.02 -0.13 -0.13 19 8 -0.05 -0.11 0.04 0.00 -0.04 0.11 -0.13 -0.08 0.15 20 8 0.00 -0.03 -0.12 0.06 0.06 -0.12 -0.05 0.08 -0.16 10 11 12 A A A Frequencies -- 310.8145 328.4860 365.5786 Red. masses -- 1.8065 3.7212 2.1639 Frc consts -- 0.1028 0.2366 0.1704 IR Inten -- 56.0104 10.1927 0.2342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 -0.01 0.13 -0.09 0.16 0.00 -0.01 2 1 -0.09 0.03 -0.13 -0.07 0.10 0.03 0.14 -0.01 0.03 3 1 -0.06 -0.10 -0.06 -0.09 0.23 -0.04 0.38 0.01 -0.13 4 1 -0.02 0.02 -0.02 0.03 0.23 -0.23 0.16 -0.06 0.22 5 6 -0.03 -0.01 -0.04 0.08 -0.04 -0.11 -0.01 0.03 -0.12 6 1 0.03 0.05 -0.08 -0.05 -0.06 -0.10 -0.05 -0.01 -0.10 7 6 0.02 0.04 0.05 0.08 0.02 -0.01 0.02 -0.03 0.15 8 1 0.09 0.00 0.07 0.20 0.00 0.00 0.17 -0.37 0.38 9 6 0.04 0.03 0.05 0.00 0.09 0.04 -0.02 -0.06 0.01 10 1 0.03 0.05 0.07 0.01 0.11 0.05 -0.06 -0.11 -0.01 11 6 0.02 -0.01 -0.04 -0.12 -0.15 -0.06 0.00 0.00 -0.01 12 1 -0.09 -0.03 -0.03 -0.41 -0.20 -0.04 0.03 0.01 -0.02 13 1 0.03 -0.04 -0.12 0.09 -0.37 -0.18 -0.04 0.04 -0.01 14 1 0.08 -0.01 -0.06 -0.16 -0.22 -0.09 0.05 0.01 -0.02 15 8 -0.11 -0.11 -0.04 0.06 -0.04 -0.09 -0.04 0.07 -0.10 16 8 -0.02 0.01 -0.01 0.10 -0.09 0.22 -0.05 0.05 0.02 17 1 0.25 0.00 0.87 -0.03 -0.09 -0.21 -0.08 0.06 0.00 18 1 -0.02 0.08 0.09 0.09 0.07 0.02 -0.07 0.30 0.43 19 8 0.05 0.02 0.06 -0.05 0.08 0.06 -0.03 -0.03 -0.01 20 8 0.06 0.04 -0.03 -0.10 0.02 0.03 -0.03 -0.04 0.03 13 14 15 A A A Frequencies -- 419.0121 485.1039 532.8080 Red. masses -- 4.3644 2.9710 4.1622 Frc consts -- 0.4515 0.4119 0.6962 IR Inten -- 2.7286 9.6071 5.3765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.10 -0.03 0.02 0.00 0.07 0.07 -0.11 2 1 -0.16 -0.04 0.27 -0.05 0.05 -0.08 0.18 0.15 -0.40 3 1 -0.04 0.11 0.11 -0.13 -0.05 0.05 -0.13 -0.13 -0.02 4 1 0.00 0.11 0.06 -0.03 0.05 -0.07 0.00 0.00 -0.21 5 6 -0.04 -0.09 0.02 0.02 0.05 0.06 0.11 0.16 0.08 6 1 -0.07 -0.31 0.09 -0.05 0.04 0.07 -0.06 0.19 0.06 7 6 0.09 0.05 0.01 0.08 0.18 0.02 0.02 -0.04 0.00 8 1 0.18 0.10 -0.04 0.03 -0.19 0.28 -0.22 0.00 -0.01 9 6 0.18 0.04 0.09 0.04 0.13 -0.19 0.08 -0.14 -0.03 10 1 0.22 0.03 0.06 0.13 0.27 -0.12 0.14 -0.25 -0.12 11 6 0.16 -0.09 -0.10 0.01 -0.01 0.01 0.19 -0.10 -0.07 12 1 -0.12 -0.07 -0.13 0.09 -0.11 0.09 0.12 -0.04 -0.13 13 1 0.23 -0.18 -0.27 0.16 -0.13 0.09 0.13 -0.06 -0.14 14 1 0.31 -0.16 -0.19 -0.25 0.04 0.13 0.34 -0.14 -0.15 15 8 -0.03 0.10 0.04 0.00 -0.03 0.07 -0.05 -0.07 0.10 16 8 -0.11 0.08 -0.09 0.01 0.00 -0.01 -0.02 0.01 -0.03 17 1 -0.12 0.08 -0.12 0.04 -0.01 0.04 0.07 -0.01 0.09 18 1 0.05 -0.02 -0.02 0.26 0.54 0.22 -0.03 -0.14 -0.05 19 8 0.04 0.13 0.04 -0.09 -0.18 0.03 -0.16 -0.01 -0.04 20 8 -0.18 -0.21 -0.06 -0.02 -0.09 -0.05 -0.14 0.13 0.14 16 17 18 A A A Frequencies -- 597.7697 620.9271 846.5009 Red. masses -- 3.9349 4.4267 2.7958 Frc consts -- 0.8284 1.0056 1.1803 IR Inten -- 1.7566 5.5527 9.0814 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.04 -0.16 -0.14 0.16 -0.05 -0.03 0.07 2 1 -0.14 0.03 0.02 -0.26 -0.21 0.44 -0.03 -0.01 0.01 3 1 -0.21 0.02 0.09 0.04 0.04 0.08 -0.11 -0.10 0.10 4 1 0.13 0.24 -0.32 -0.10 -0.07 0.28 -0.07 -0.06 0.05 5 6 0.16 -0.17 0.00 -0.12 -0.14 -0.06 0.05 0.03 0.04 6 1 0.13 -0.08 -0.02 -0.05 0.12 -0.10 -0.03 0.15 -0.04 7 6 0.21 -0.20 -0.04 0.01 -0.03 -0.05 0.19 0.10 0.14 8 1 0.40 -0.30 0.02 0.12 -0.24 0.09 0.09 0.60 -0.22 9 6 -0.04 0.04 -0.01 0.07 0.02 -0.10 0.01 -0.03 0.05 10 1 -0.16 0.03 0.03 0.17 0.04 -0.11 -0.05 -0.22 -0.07 11 6 -0.11 0.01 0.02 0.16 -0.06 -0.04 -0.05 0.01 0.03 12 1 -0.15 -0.03 0.06 0.13 -0.08 -0.03 -0.18 0.07 -0.03 13 1 0.01 -0.09 0.06 0.22 -0.12 -0.05 -0.08 0.02 -0.04 14 1 -0.26 -0.01 0.06 0.12 -0.07 -0.04 0.05 -0.05 -0.04 15 8 -0.07 0.04 0.11 0.04 0.06 -0.11 0.00 -0.01 -0.15 16 8 -0.15 0.10 -0.10 0.02 -0.01 0.03 -0.06 0.04 0.02 17 1 -0.08 0.08 -0.02 -0.05 0.02 -0.07 -0.05 0.04 0.02 18 1 0.29 -0.03 0.06 0.08 0.19 0.08 0.25 -0.37 -0.24 19 8 -0.02 0.00 0.02 -0.10 -0.03 0.01 -0.07 -0.09 -0.11 20 8 0.05 0.11 0.01 0.05 0.27 0.10 0.03 -0.02 0.02 19 20 21 A A A Frequencies -- 870.7889 911.2140 924.1747 Red. masses -- 1.9795 1.7377 2.2548 Frc consts -- 0.8843 0.8501 1.1347 IR Inten -- 1.4943 2.3973 4.5361 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.06 0.05 -0.02 -0.06 0.04 0.02 -0.12 2 1 -0.22 -0.06 0.21 -0.19 -0.06 0.20 -0.06 -0.06 0.17 3 1 0.02 0.16 -0.02 0.05 0.16 -0.04 0.24 0.23 -0.20 4 1 0.18 0.24 -0.16 0.18 0.22 -0.14 0.13 0.12 -0.01 5 6 -0.01 -0.08 -0.05 0.00 -0.08 0.01 -0.05 -0.08 0.00 6 1 -0.03 -0.06 0.06 -0.04 -0.04 0.05 0.00 -0.01 0.03 7 6 -0.02 0.16 -0.05 0.00 0.10 0.09 -0.09 -0.04 0.13 8 1 0.20 0.05 0.02 -0.09 0.32 -0.07 -0.18 0.23 -0.05 9 6 -0.01 -0.06 0.08 -0.06 -0.06 -0.06 0.02 0.14 0.03 10 1 0.27 -0.14 -0.07 -0.22 0.00 0.04 -0.16 0.03 0.00 11 6 -0.04 -0.02 0.06 0.03 -0.07 -0.08 0.10 0.06 0.01 12 1 -0.17 0.18 -0.11 0.59 -0.18 0.03 -0.29 -0.02 0.05 13 1 -0.34 0.20 -0.14 -0.12 0.12 0.20 0.49 -0.31 -0.06 14 1 0.43 -0.07 -0.12 -0.15 0.18 0.14 -0.15 -0.13 -0.03 15 8 0.00 0.01 0.10 0.01 0.00 0.00 0.00 0.00 0.06 16 8 0.02 -0.02 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 17 1 0.03 -0.02 -0.02 0.00 0.01 -0.01 0.01 -0.01 -0.01 18 1 -0.09 0.27 0.06 0.03 -0.14 -0.10 -0.14 -0.29 -0.04 19 8 -0.04 -0.04 -0.07 0.03 0.02 0.07 -0.07 -0.05 -0.08 20 8 0.04 0.02 0.02 -0.02 0.03 0.00 0.06 -0.01 0.00 22 23 24 A A A Frequencies -- 971.6160 1008.8210 1049.1205 Red. masses -- 1.9710 4.3758 1.8707 Frc consts -- 1.0963 2.6239 1.2131 IR Inten -- 11.9919 5.8106 2.5056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.06 -0.06 0.05 -0.10 0.01 0.03 0.07 2 1 0.21 -0.07 0.07 0.14 -0.09 0.13 0.14 0.12 -0.26 3 1 0.42 0.16 -0.33 0.42 0.23 -0.33 -0.17 -0.21 0.13 4 1 -0.21 -0.28 0.43 -0.08 -0.13 0.31 -0.10 -0.11 -0.07 5 6 -0.10 0.05 -0.05 -0.05 -0.01 0.03 -0.01 -0.01 -0.07 6 1 -0.05 -0.03 -0.01 -0.01 -0.04 0.07 0.03 -0.02 -0.09 7 6 0.15 -0.01 -0.01 -0.01 -0.02 -0.04 -0.03 0.05 -0.05 8 1 0.38 0.11 -0.11 -0.18 -0.11 0.05 0.55 0.06 -0.10 9 6 -0.01 -0.03 0.01 0.02 0.00 -0.04 -0.10 0.04 0.11 10 1 -0.09 -0.07 0.01 0.25 0.07 -0.07 -0.35 0.01 0.16 11 6 -0.02 -0.02 -0.02 -0.03 -0.02 0.03 0.08 -0.04 -0.05 12 1 0.13 -0.05 0.01 -0.06 0.09 -0.05 0.28 -0.14 0.04 13 1 -0.06 0.04 0.06 -0.17 0.10 -0.06 0.14 -0.06 0.09 14 1 -0.07 0.06 0.04 0.18 -0.02 -0.04 -0.05 0.04 0.05 15 8 -0.04 0.03 0.12 0.27 -0.21 0.00 0.08 -0.04 0.03 16 8 0.06 -0.04 -0.02 -0.24 0.17 0.06 -0.04 0.03 0.01 17 1 0.03 -0.03 -0.02 0.13 0.00 0.02 0.03 0.00 0.00 18 1 0.15 -0.08 -0.06 0.16 0.06 -0.05 -0.27 0.12 0.10 19 8 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.06 0.00 -0.05 20 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 25 26 27 A A A Frequencies -- 1076.2019 1085.4642 1137.4111 Red. masses -- 3.2942 2.7409 2.2092 Frc consts -- 2.2479 1.9027 1.6839 IR Inten -- 12.6515 12.2439 22.3606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.01 0.04 0.11 0.02 0.03 0.05 0.05 2 1 -0.24 -0.08 0.20 0.35 0.18 -0.40 0.13 0.12 -0.25 3 1 -0.06 0.10 0.06 0.01 -0.21 -0.02 -0.11 -0.19 0.09 4 1 0.10 0.14 -0.04 -0.14 -0.17 -0.05 -0.09 -0.11 -0.09 5 6 0.02 0.10 -0.06 -0.04 -0.17 0.03 -0.06 -0.09 -0.09 6 1 -0.18 -0.11 0.07 -0.11 -0.24 -0.21 -0.01 -0.05 -0.34 7 6 0.02 0.05 -0.04 -0.06 -0.01 0.07 -0.02 0.03 0.06 8 1 0.11 0.00 -0.01 -0.01 0.12 -0.03 0.03 0.14 -0.03 9 6 0.04 -0.06 0.07 -0.03 0.13 0.01 0.20 -0.07 -0.07 10 1 -0.19 -0.12 0.10 0.17 0.20 -0.01 0.33 -0.24 -0.23 11 6 -0.01 0.10 -0.03 0.02 -0.06 0.03 -0.10 0.06 -0.04 12 1 -0.22 -0.08 0.11 0.10 0.08 -0.08 -0.07 -0.02 0.03 13 1 0.32 -0.18 0.06 -0.20 0.13 -0.03 -0.06 0.04 0.07 14 1 -0.41 0.00 0.05 0.31 0.01 -0.02 -0.37 0.12 0.07 15 8 0.05 -0.04 0.03 -0.01 0.03 -0.01 0.04 0.00 0.06 16 8 -0.03 0.02 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 17 1 0.06 -0.02 0.01 -0.04 0.02 -0.01 0.01 0.00 -0.01 18 1 -0.40 0.03 0.12 0.26 -0.04 -0.08 -0.38 -0.19 0.03 19 8 0.19 -0.15 -0.05 0.13 -0.13 -0.05 -0.04 0.02 0.04 20 8 -0.19 0.11 0.00 -0.12 0.09 0.00 0.02 0.01 0.02 28 29 30 A A A Frequencies -- 1174.6041 1210.6757 1238.2217 Red. masses -- 2.3382 2.4428 1.3975 Frc consts -- 1.9007 2.1095 1.2624 IR Inten -- 28.0129 34.8722 15.8481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.01 -0.02 0.06 -0.03 -0.05 0.04 0.01 2 1 -0.14 -0.10 0.20 0.21 0.01 -0.06 0.15 -0.02 0.02 3 1 -0.01 0.09 0.01 0.18 -0.01 -0.15 0.07 -0.07 -0.06 4 1 0.05 0.05 0.09 -0.06 -0.06 0.09 -0.11 -0.13 0.17 5 6 0.09 0.10 -0.03 0.03 -0.12 0.14 0.13 -0.05 -0.01 6 1 0.02 0.06 0.05 0.02 -0.08 0.31 0.12 -0.23 0.73 7 6 -0.04 -0.10 0.04 -0.01 0.07 -0.08 -0.04 0.03 0.02 8 1 0.04 -0.02 -0.02 -0.27 -0.21 0.14 0.19 0.09 -0.05 9 6 0.13 0.18 0.08 0.08 -0.08 0.18 0.00 0.01 -0.07 10 1 0.29 0.25 0.08 0.17 0.03 0.24 -0.08 -0.15 -0.15 11 6 -0.08 -0.10 -0.06 -0.03 0.05 -0.11 0.00 0.00 0.03 12 1 0.41 -0.03 -0.07 0.10 -0.20 0.11 -0.05 0.06 -0.03 13 1 -0.38 0.24 0.18 0.10 -0.01 0.23 -0.02 0.00 -0.07 14 1 0.03 0.27 0.13 -0.41 0.17 0.11 0.06 -0.05 -0.02 15 8 -0.01 -0.01 0.01 -0.03 0.02 -0.07 -0.03 0.00 -0.03 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.01 -0.02 0.01 0.00 0.03 -0.02 -0.02 18 1 -0.31 -0.16 0.10 0.18 0.25 -0.01 -0.37 -0.05 0.09 19 8 -0.04 -0.04 -0.08 -0.04 0.00 -0.07 0.00 -0.01 0.03 20 8 -0.01 0.00 0.01 0.02 0.02 0.01 0.00 0.02 -0.01 31 32 33 A A A Frequencies -- 1240.1821 1287.4126 1334.4711 Red. masses -- 1.7062 1.5891 1.6464 Frc consts -- 1.5462 1.5518 1.7275 IR Inten -- 4.0868 51.2431 6.4304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.01 -0.04 -0.02 -0.04 -0.01 -0.01 0.02 2 1 0.07 -0.08 0.12 0.08 -0.09 0.11 -0.06 -0.02 0.09 3 1 0.07 -0.07 -0.08 0.12 0.10 -0.11 -0.10 -0.09 0.06 4 1 -0.14 -0.16 0.24 0.05 0.08 0.13 -0.07 -0.10 0.06 5 6 0.19 -0.05 -0.08 0.10 -0.01 0.14 0.08 0.04 -0.14 6 1 0.03 0.02 -0.56 0.06 0.17 -0.55 0.05 -0.09 0.13 7 6 0.02 0.07 0.00 -0.12 0.00 0.00 -0.09 -0.02 0.07 8 1 -0.60 -0.03 0.12 0.62 0.11 -0.14 0.06 0.18 -0.08 9 6 -0.04 0.00 0.02 0.00 -0.01 -0.02 -0.08 -0.05 0.03 10 1 -0.23 0.01 0.08 0.12 -0.16 -0.16 0.61 0.15 -0.04 11 6 0.02 -0.01 0.01 0.00 0.02 -0.01 0.01 0.05 -0.04 12 1 -0.01 0.01 0.00 0.00 -0.01 0.01 0.04 -0.12 0.10 13 1 0.00 0.00 -0.01 0.06 -0.04 -0.02 0.19 -0.10 0.06 14 1 0.07 -0.03 -0.02 -0.06 -0.01 -0.01 -0.08 -0.03 -0.05 15 8 -0.01 0.01 0.05 -0.01 0.00 -0.03 0.00 0.00 0.04 16 8 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 1 -0.04 0.03 0.01 -0.14 0.08 0.04 0.09 -0.05 -0.02 18 1 -0.18 0.04 0.04 0.00 0.11 0.04 0.56 0.09 -0.11 19 8 0.00 0.01 0.00 0.01 0.00 0.02 0.00 0.01 0.00 20 8 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1369.5675 1389.7872 1408.8822 Red. masses -- 1.2456 1.3915 1.3049 Frc consts -- 1.3766 1.5835 1.5261 IR Inten -- 10.8351 11.9440 12.0506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.09 0.08 -0.10 2 1 0.02 -0.01 0.01 0.03 0.01 -0.05 -0.27 -0.07 0.49 3 1 0.00 -0.01 -0.01 0.04 0.04 -0.02 -0.47 -0.31 0.17 4 1 -0.01 -0.01 0.02 0.02 0.03 0.00 -0.14 -0.41 0.34 5 6 0.01 -0.01 0.01 -0.02 -0.02 0.05 -0.03 -0.01 0.04 6 1 0.01 0.02 -0.01 -0.04 0.04 -0.04 -0.02 0.01 -0.03 7 6 -0.02 0.01 0.03 0.10 0.01 0.00 0.01 0.00 -0.01 8 1 0.20 0.04 -0.02 -0.04 -0.08 0.07 0.02 -0.01 0.00 9 6 0.04 -0.10 -0.07 -0.14 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 0.74 0.54 0.62 0.22 -0.09 0.00 -0.02 -0.02 11 6 0.02 0.00 0.04 -0.01 0.03 -0.01 0.00 0.00 0.00 12 1 -0.17 0.05 -0.01 0.18 -0.10 0.09 -0.01 0.00 -0.01 13 1 -0.10 0.07 -0.11 0.17 -0.13 -0.02 -0.01 0.01 0.00 14 1 -0.08 -0.08 0.01 0.07 -0.09 -0.11 -0.02 0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -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 0.00 -0.07 0.04 0.01 -0.04 0.02 0.01 18 1 -0.11 -0.10 -0.01 -0.56 -0.23 0.07 -0.06 0.00 0.02 19 8 -0.01 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1422.2759 1424.1200 1462.5748 Red. masses -- 1.1292 1.3641 1.1044 Frc consts -- 1.3458 1.6300 1.3919 IR Inten -- 63.4256 15.8819 4.7940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 -0.01 0.01 -0.01 0.00 0.02 0.04 0.00 -0.04 3 1 -0.03 0.00 0.01 -0.01 -0.03 0.00 -0.02 0.03 0.02 4 1 0.02 0.02 0.05 -0.01 -0.02 0.00 0.03 0.04 0.03 5 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.02 -0.01 0.01 6 1 0.01 0.03 -0.11 0.00 0.00 0.01 0.05 -0.04 0.00 7 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 -0.08 -0.01 8 1 0.03 0.00 -0.01 0.00 0.03 -0.02 -0.23 0.51 -0.39 9 6 0.00 0.00 0.00 0.08 -0.02 -0.01 0.00 -0.01 -0.01 10 1 0.01 0.01 0.00 -0.20 0.05 0.13 0.03 0.05 0.02 11 6 0.00 0.00 0.00 -0.15 0.05 0.03 0.01 0.01 0.00 12 1 0.00 0.01 0.00 0.57 -0.04 0.13 -0.02 -0.08 0.06 13 1 0.00 0.00 -0.01 0.32 -0.38 -0.11 -0.06 0.06 0.01 14 1 0.00 -0.01 0.00 0.45 -0.15 -0.27 -0.02 -0.08 -0.05 15 8 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.85 -0.47 -0.15 0.01 -0.01 0.00 -0.02 0.01 0.00 18 1 -0.06 0.00 0.02 0.06 0.05 0.00 -0.10 0.51 0.47 19 8 0.00 0.00 0.00 -0.01 0.00 -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 -- 1481.4997 1491.8433 1498.2076 Red. masses -- 1.0475 1.0441 1.0499 Frc consts -- 1.3545 1.3691 1.3885 IR Inten -- 2.6684 6.4956 5.8768 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.04 2 1 -0.35 0.23 -0.42 -0.01 0.01 -0.03 0.48 -0.12 -0.09 3 1 -0.11 0.64 0.15 -0.01 0.04 0.01 -0.42 0.09 0.20 4 1 -0.08 -0.29 0.31 0.00 -0.01 0.03 0.32 0.38 0.50 5 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 6 1 0.08 -0.06 -0.01 0.00 -0.01 0.00 0.03 -0.04 0.02 7 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.01 -0.04 0.07 -0.05 -0.03 -0.04 0.04 9 6 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.09 0.02 0.02 -0.01 0.00 0.01 11 6 0.00 0.00 0.00 -0.01 -0.04 0.02 0.00 0.00 0.00 12 1 0.00 -0.03 0.03 0.14 0.53 -0.42 -0.02 0.00 0.00 13 1 -0.01 0.01 0.01 0.22 -0.29 -0.30 0.02 -0.01 0.04 14 1 0.00 -0.03 -0.02 -0.13 0.39 0.31 0.04 0.03 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.02 0.01 18 1 0.00 0.00 -0.02 0.00 0.08 0.06 0.03 -0.05 -0.05 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 -- 1507.4942 1591.9104 3037.9206 Red. masses -- 1.0512 1.0705 1.0449 Frc consts -- 1.4075 1.5984 5.6815 IR Inten -- 6.2652 13.5468 17.1073 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 0.01 2 1 -0.03 0.01 0.00 -0.02 -0.02 0.06 0.20 0.77 0.30 3 1 0.03 0.00 -0.01 0.03 -0.04 -0.02 -0.19 0.03 -0.34 4 1 -0.02 -0.03 -0.02 0.01 0.02 -0.07 0.27 -0.18 -0.05 5 6 0.00 0.00 0.01 -0.03 0.04 0.02 0.00 0.00 0.00 6 1 0.01 0.00 -0.01 0.82 -0.53 -0.17 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 0.03 0.04 -0.03 -0.02 -0.03 0.04 -0.01 -0.05 -0.07 9 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.07 0.03 0.00 0.01 0.01 0.00 0.01 -0.01 11 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.36 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 13 1 0.23 -0.11 0.62 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.47 0.42 0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 -0.01 -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 0.00 -0.01 0.00 0.00 0.00 18 1 -0.05 0.01 0.03 0.00 -0.04 -0.03 0.01 -0.03 0.04 19 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3050.4770 3055.9384 3059.8240 Red. masses -- 1.0617 1.0836 1.0372 Frc consts -- 5.8208 5.9624 5.7216 IR Inten -- 11.4486 14.1854 16.8671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.08 0.03 0.00 0.01 0.01 0.00 -0.01 0.00 3 1 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.06 -0.03 0.00 -0.01 0.01 0.00 0.01 0.01 8 1 0.06 0.49 0.71 0.00 0.00 -0.01 -0.01 -0.07 -0.10 9 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.00 0.01 -0.01 10 1 -0.01 0.02 -0.03 0.24 -0.53 0.77 0.04 -0.09 0.13 11 6 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.04 0.02 0.00 12 1 0.00 -0.05 -0.07 0.00 0.03 0.04 0.01 -0.34 -0.44 13 1 0.04 0.05 -0.01 -0.02 -0.02 0.01 0.33 0.38 -0.08 14 1 0.02 -0.04 0.07 -0.05 0.10 -0.16 0.16 -0.31 0.52 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 -0.14 0.25 -0.36 -0.05 0.08 -0.11 0.01 -0.02 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 -- 3115.8423 3124.2018 3136.7849 Red. masses -- 1.1010 1.0916 1.1019 Frc consts -- 6.2978 6.2778 6.3877 IR Inten -- 6.6125 10.4418 20.8797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 -0.04 -0.07 0.00 0.00 0.00 2 1 0.02 0.08 0.03 0.11 0.43 0.15 0.00 0.01 0.00 3 1 0.08 -0.02 0.13 0.37 -0.09 0.66 0.01 0.00 0.01 4 1 -0.04 0.02 0.00 -0.35 0.20 0.05 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.02 0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.03 -0.27 -0.36 0.00 0.04 0.06 0.01 0.04 0.05 9 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 10 1 -0.03 0.07 -0.10 0.00 -0.01 0.01 0.03 -0.07 0.10 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.09 12 1 0.00 0.05 0.06 0.00 -0.02 -0.02 -0.02 0.42 0.51 13 1 -0.03 -0.03 0.00 0.01 0.01 0.00 -0.12 -0.14 0.01 14 1 0.02 -0.05 0.08 -0.01 0.02 -0.03 0.19 -0.36 0.57 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 -0.25 0.49 -0.65 0.05 -0.09 0.12 0.03 -0.06 0.08 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 -- 3147.9455 3164.6513 3801.2349 Red. masses -- 1.1028 1.1015 1.0683 Frc consts -- 6.4386 6.4997 9.0950 IR Inten -- 13.0177 5.3781 32.5263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.05 -0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.04 -0.07 -0.04 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.23 -0.04 0.44 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.72 -0.44 -0.13 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 0.00 0.00 0.01 0.01 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 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.29 0.39 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.55 0.62 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 0.10 -0.19 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 -0.03 -0.06 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.42 0.90 -0.12 18 1 0.00 0.01 -0.01 0.01 -0.02 0.02 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 -- 703.903931765.908131897.74068 X 0.99915 -0.01846 -0.03681 Y 0.01318 0.99024 -0.13874 Z 0.03901 0.13814 0.98964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12305 0.04905 0.04564 Rotational constants (GHZ): 2.56390 1.02199 0.95099 1 imaginary frequencies ignored. Zero-point vibrational energy 420556.0 (Joules/Mol) 100.51530 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.64 143.28 196.43 277.85 306.01 (Kelvin) 367.37 404.56 421.18 447.19 472.62 525.99 602.86 697.96 766.59 860.06 893.37 1217.92 1252.87 1311.03 1329.68 1397.94 1451.47 1509.45 1548.41 1561.74 1636.48 1689.99 1741.89 1781.52 1784.34 1852.30 1920.00 1970.50 1999.59 2027.06 2046.34 2048.99 2104.32 2131.54 2146.43 2155.58 2168.95 2290.40 4370.88 4388.95 4396.81 4402.40 4483.00 4495.02 4513.13 4529.19 4553.22 5469.12 Zero-point correction= 0.160181 (Hartree/Particle) Thermal correction to Energy= 0.170411 Thermal correction to Enthalpy= 0.171355 Thermal correction to Gibbs Free Energy= 0.124418 Sum of electronic and zero-point Energies= -497.669288 Sum of electronic and thermal Energies= -497.659059 Sum of electronic and thermal Enthalpies= -497.658115 Sum of electronic and thermal Free Energies= -497.705051 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.934 37.402 98.786 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.246 Vibrational 105.157 31.440 27.548 Vibration 1 0.598 1.968 4.155 Vibration 2 0.604 1.949 3.462 Vibration 3 0.614 1.917 2.852 Vibration 4 0.635 1.849 2.198 Vibration 5 0.644 1.822 2.020 Vibration 6 0.666 1.754 1.693 Vibration 7 0.681 1.708 1.526 Vibration 8 0.688 1.687 1.458 Vibration 9 0.700 1.653 1.358 Vibration 10 0.712 1.619 1.268 Vibration 11 0.739 1.543 1.098 Vibration 12 0.782 1.429 0.895 Vibration 13 0.841 1.283 0.696 Vibration 14 0.888 1.177 0.581 Vibration 15 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.591037D-57 -57.228385 -131.773226 Total V=0 0.281679D+17 16.449755 37.876960 Vib (Bot) 0.871177D-71 -71.059894 -163.621452 Vib (Bot) 1 0.294862D+01 0.469618 1.081336 Vib (Bot) 2 0.206097D+01 0.314072 0.723177 Vib (Bot) 3 0.149077D+01 0.173411 0.399294 Vib (Bot) 4 0.103521D+01 0.015026 0.034600 Vib (Bot) 5 0.932823D+00 -0.030201 -0.069540 Vib (Bot) 6 0.762421D+00 -0.117805 -0.271257 Vib (Bot) 7 0.683332D+00 -0.165368 -0.380774 Vib (Bot) 8 0.652285D+00 -0.185563 -0.427274 Vib (Bot) 9 0.608091D+00 -0.216031 -0.497431 Vib (Bot) 10 0.569339D+00 -0.244629 -0.563279 Vib (Bot) 11 0.499500D+00 -0.301465 -0.694148 Vib (Bot) 12 0.419372D+00 -0.377401 -0.868997 Vib (Bot) 13 0.343252D+00 -0.464387 -1.069290 Vib (Bot) 14 0.299377D+00 -0.523782 -1.206052 Vib (Bot) 15 0.250368D+00 -0.601422 -1.384825 Vib (V=0) 0.415189D+03 2.618246 6.028735 Vib (V=0) 1 0.349071D+01 0.542914 1.250105 Vib (V=0) 2 0.262075D+01 0.418426 0.963462 Vib (V=0) 3 0.207239D+01 0.316471 0.728701 Vib (V=0) 4 0.164963D+01 0.217387 0.500551 Vib (V=0) 5 0.155838D+01 0.192672 0.443644 Vib (V=0) 6 0.141175D+01 0.149757 0.344829 Vib (V=0) 7 0.134672D+01 0.129279 0.297676 Vib (V=0) 8 0.132187D+01 0.121190 0.279050 Vib (V=0) 9 0.128726D+01 0.109665 0.252514 Vib (V=0) 10 0.125772D+01 0.099586 0.229304 Vib (V=0) 11 0.120675D+01 0.081618 0.187933 Vib (V=0) 12 0.115259D+01 0.061675 0.142011 Vib (V=0) 13 0.110648D+01 0.043945 0.101187 Vib (V=0) 14 0.108277D+01 0.034538 0.079527 Vib (V=0) 15 0.105918D+01 0.024970 0.057496 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.549801D+06 5.740206 13.217312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000642 0.000004251 0.000003542 2 1 0.000001133 0.000000173 -0.000002381 3 1 -0.000000722 -0.000001152 -0.000000483 4 1 -0.000001013 -0.000001445 -0.000000343 5 6 -0.000005034 0.000017566 -0.000016454 6 1 0.000017029 -0.000006886 0.000007524 7 6 0.000004571 0.000007890 0.000007817 8 1 -0.000003417 0.000000946 -0.000000416 9 6 0.000001169 0.000005415 0.000004785 10 1 0.000000617 -0.000001909 -0.000001603 11 6 -0.000000474 -0.000000015 0.000002799 12 1 0.000000868 0.000000445 -0.000000442 13 1 -0.000000085 0.000001014 0.000001112 14 1 0.000000110 -0.000000063 0.000000678 15 8 0.000020214 -0.000019827 0.000000034 16 8 -0.000020668 0.000012585 0.000004455 17 1 0.000001712 0.000004966 -0.000001680 18 1 0.000002286 -0.000002356 -0.000002303 19 8 0.000009386 0.000002596 -0.000005462 20 8 -0.000027041 -0.000024194 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027041 RMS 0.000008334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057975 RMS 0.000014622 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 --- -0.15780 0.00207 0.00278 0.00340 0.00830 Eigenvalues --- 0.01213 0.01962 0.02969 0.03667 0.03919 Eigenvalues --- 0.04135 0.04409 0.04485 0.04549 0.05668 Eigenvalues --- 0.05694 0.06047 0.07258 0.07435 0.10952 Eigenvalues --- 0.11674 0.12309 0.12540 0.13301 0.14139 Eigenvalues --- 0.14870 0.15333 0.17273 0.18437 0.19749 Eigenvalues --- 0.20147 0.22997 0.25182 0.26722 0.28000 Eigenvalues --- 0.29748 0.30285 0.31203 0.32820 0.33288 Eigenvalues --- 0.33416 0.34104 0.34200 0.34394 0.34549 Eigenvalues --- 0.34646 0.35025 0.35349 0.35507 0.44735 Eigenvalues --- 0.51808 0.72881 0.81227 2.00537 Eigenvectors required to have negative eigenvalues: R7 R19 R6 D13 A18 1 0.94899 -0.17352 0.08737 0.07516 -0.06867 D9 A11 D6 D3 A7 1 -0.05940 -0.05763 -0.05470 0.05464 -0.05281 Angle between quadratic step and forces= 78.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024823 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R2 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.84204 0.00000 0.00000 0.00001 0.00001 2.84205 R5 2.84647 0.00001 0.00000 0.00000 0.00000 2.84647 R6 2.62902 0.00000 0.00000 -0.00003 -0.00003 2.62899 R7 2.30266 -0.00001 0.00000 -0.00001 -0.00001 2.30265 R8 2.06618 0.00000 0.00000 0.00000 0.00000 2.06619 R9 2.90741 -0.00002 0.00000 0.00000 0.00000 2.90741 R10 2.06021 0.00000 0.00000 0.00000 0.00000 2.06021 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 2.85677 0.00000 0.00000 0.00000 0.00000 2.85677 R13 2.68341 -0.00002 0.00000 -0.00001 -0.00001 2.68340 R14 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 R15 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 R16 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R17 2.68845 0.00003 0.00000 0.00010 0.00010 2.68855 R18 1.82294 0.00001 0.00000 0.00001 0.00001 1.82295 R19 2.62246 -0.00001 0.00000 0.00000 0.00000 2.62246 A1 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A2 1.89579 0.00000 0.00000 0.00000 0.00000 1.89579 A3 1.91970 0.00000 0.00000 -0.00001 -0.00001 1.91969 A4 1.90061 0.00000 0.00000 0.00000 0.00000 1.90062 A5 1.91550 0.00000 0.00000 0.00002 0.00002 1.91552 A6 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 A7 2.07310 0.00001 0.00000 0.00004 0.00004 2.07313 A8 2.02261 0.00000 0.00000 -0.00001 -0.00001 2.02260 A9 1.87247 0.00000 0.00000 0.00002 0.00002 1.87248 A10 1.92062 0.00001 0.00000 -0.00004 -0.00004 1.92059 A11 1.94509 -0.00005 0.00000 0.00000 0.00000 1.94509 A12 1.90597 0.00002 0.00000 0.00004 0.00004 1.90601 A13 1.90553 0.00002 0.00000 -0.00002 -0.00002 1.90552 A14 1.88798 -0.00001 0.00000 -0.00002 -0.00002 1.88797 A15 1.89761 0.00001 0.00000 0.00003 0.00003 1.89765 A16 1.90910 -0.00001 0.00000 -0.00002 -0.00002 1.90908 A17 1.97056 0.00004 0.00000 -0.00001 -0.00001 1.97055 A18 1.88242 -0.00004 0.00000 0.00003 0.00003 1.88246 A19 1.93986 -0.00001 0.00000 0.00000 0.00000 1.93986 A20 1.89103 0.00001 0.00000 0.00004 0.00004 1.89107 A21 1.86799 0.00001 0.00000 -0.00003 -0.00003 1.86796 A22 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A23 1.93020 0.00000 0.00000 0.00000 0.00000 1.93019 A24 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A25 1.89531 0.00000 0.00000 -0.00001 -0.00001 1.89531 A26 1.89312 0.00000 0.00000 0.00000 0.00000 1.89312 A27 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A28 1.91590 0.00000 0.00000 -0.00003 -0.00003 1.91587 A29 1.76467 0.00000 0.00000 -0.00004 -0.00004 1.76464 A30 1.89395 -0.00006 0.00000 0.00002 0.00002 1.89397 A31 1.75376 -0.00004 0.00000 0.00002 0.00002 1.75378 D1 -1.07997 0.00000 0.00000 -0.00003 -0.00003 -1.08000 D2 1.18971 0.00000 0.00000 0.00003 0.00003 1.18974 D3 1.00428 0.00000 0.00000 -0.00002 -0.00002 1.00426 D4 -3.00922 0.00000 0.00000 0.00004 0.00004 -3.00918 D5 3.10538 0.00000 0.00000 -0.00001 -0.00001 3.10537 D6 -0.90812 0.00000 0.00000 0.00005 0.00005 -0.90807 D7 1.64058 0.00001 0.00000 -0.00020 -0.00020 1.64037 D8 -2.52610 0.00000 0.00000 -0.00025 -0.00025 -2.52635 D9 -0.42933 0.00000 0.00000 -0.00018 -0.00018 -0.42951 D10 -0.69532 0.00001 0.00000 -0.00024 -0.00024 -0.69556 D11 1.42119 0.00000 0.00000 -0.00029 -0.00029 1.42090 D12 -2.76522 0.00000 0.00000 -0.00022 -0.00022 -2.76545 D13 1.01685 0.00000 0.00000 0.00029 0.00029 1.01715 D14 -2.90397 0.00001 0.00000 0.00036 0.00036 -2.90361 D15 -1.10394 0.00001 0.00000 -0.00004 -0.00004 -1.10398 D16 3.00946 0.00001 0.00000 -0.00001 -0.00001 3.00945 D17 0.94927 0.00000 0.00000 0.00001 0.00001 0.94929 D18 1.02134 0.00000 0.00000 -0.00010 -0.00010 1.02124 D19 -1.14845 0.00000 0.00000 -0.00007 -0.00007 -1.14852 D20 3.07455 -0.00001 0.00000 -0.00004 -0.00004 3.07450 D21 3.07756 0.00001 0.00000 -0.00011 -0.00011 3.07745 D22 0.90777 0.00000 0.00000 -0.00007 -0.00007 0.90769 D23 -1.15242 0.00000 0.00000 -0.00005 -0.00005 -1.15247 D24 1.05595 0.00001 0.00000 0.00008 0.00008 1.05603 D25 -3.13538 0.00001 0.00000 0.00007 0.00007 -3.13531 D26 -1.03346 0.00001 0.00000 0.00007 0.00007 -1.03339 D27 -1.09689 0.00000 0.00000 0.00012 0.00012 -1.09677 D28 0.99497 0.00000 0.00000 0.00011 0.00011 0.99508 D29 3.09689 0.00000 0.00000 0.00011 0.00011 3.09700 D30 3.12457 -0.00001 0.00000 0.00009 0.00009 3.12466 D31 -1.06676 -0.00001 0.00000 0.00009 0.00009 -1.06668 D32 1.03516 -0.00001 0.00000 0.00009 0.00009 1.03524 D33 -1.19654 0.00005 0.00000 0.00028 0.00028 -1.19626 D34 0.86830 0.00002 0.00000 0.00029 0.00029 0.86859 D35 2.96162 0.00003 0.00000 0.00029 0.00029 2.96190 D36 1.66374 0.00000 0.00000 -0.00010 -0.00010 1.66364 D37 0.92167 0.00002 0.00000 -0.00005 -0.00005 0.92162 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001110 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.346771D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5039 -DE/DX = 0.0 ! ! R5 R(5,7) 1.5063 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3912 -DE/DX = 0.0 ! ! R7 R(6,20) 1.2185 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0934 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5385 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5117 -DE/DX = 0.0 ! ! R13 R(9,19) 1.42 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4227 -DE/DX = 0.0 ! ! R18 R(16,17) 0.9647 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5973 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.621 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9909 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8972 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7501 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.9358 -DE/DX = 0.0 ! ! A7 A(1,5,7) 118.7797 -DE/DX = 0.0 ! ! A8 A(1,5,15) 115.887 -DE/DX = 0.0 ! ! A9 A(7,5,15) 107.2844 -DE/DX = 0.0 ! ! A10 A(5,7,8) 110.0435 -DE/DX = 0.0 ! ! A11 A(5,7,9) 111.4456 -DE/DX = 0.0 ! ! A12 A(5,7,18) 109.204 -DE/DX = 0.0 ! ! A13 A(8,7,9) 109.179 -DE/DX = 0.0 ! ! A14 A(8,7,18) 108.1735 -DE/DX = 0.0 ! ! A15 A(9,7,18) 108.7253 -DE/DX = 0.0 ! ! A16 A(7,9,10) 109.3833 -DE/DX = 0.0 ! ! A17 A(7,9,11) 112.9048 -DE/DX = 0.0 ! ! A18 A(7,9,19) 107.8548 -DE/DX = 0.0 ! ! A19 A(10,9,11) 111.146 -DE/DX = 0.0 ! ! A20 A(10,9,19) 108.3481 -DE/DX = 0.0 ! ! A21 A(11,9,19) 107.0278 -DE/DX = 0.0 ! ! A22 A(9,11,12) 109.8528 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.5923 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.6185 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.5935 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.4675 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6578 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.7731 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.1083 -DE/DX = 0.0 ! ! A30 A(9,19,20) 108.5154 -DE/DX = -0.0001 ! ! A31 A(6,20,19) 100.4829 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -61.8777 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 68.1655 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 57.541 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -172.4158 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 177.9253 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -52.0315 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 93.9981 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -144.7351 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) -24.5988 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) -39.8388 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 81.428 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -158.4357 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 58.2613 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -166.3851 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) -63.251 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) 172.4294 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) 54.3894 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) 58.5182 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -65.8014 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 176.1586 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) 176.3309 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 52.0113 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -66.0287 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 60.5017 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) -179.644 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -59.2129 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -62.847 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 57.0073 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 177.4385 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) 179.0246 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) -61.1211 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) 59.3101 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) -68.5565 -DE/DX = 0.0001 ! ! D34 D(10,9,19,20) 49.75 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) 169.6881 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) 95.3252 -DE/DX = 0.0 ! ! 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 2 days 18 hours 54 minutes 3.1 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 12:29:41 2017.