Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224554/Gau-109101.inp" -scrdir="/scratch/7224554/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 109113. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r035.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.66876 -2.68915 -0.20888 6 -2.1262 -1.69379 -0.18019 1 -2.39337 -1.41274 -1.2039 1 -3.04068 -1.75584 0.42028 6 -1.1559 -0.68521 0.43296 1 -0.90227 -0.9973 1.45634 6 0.13527 -0.53311 -0.38169 1 -0.10134 -0.16649 -1.38743 1 0.56705 -1.53532 -0.48704 6 1.19599 0.36 0.27025 1 1.28104 0.13636 1.3395 6 1.05408 1.85285 0.02383 1 0.10785 2.20449 0.44186 1 1.0539 2.06895 -1.05032 1 1.87838 2.40121 0.49195 8 -1.79442 0.57614 0.71488 8 -2.19349 1.18649 -0.55294 1 -3.15735 1.23325 -0.42287 8 2.52238 0.00991 -0.29797 8 2.93505 -1.18403 0.08848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0958 estimate D2E/DX2 ! ! R4 R(2,5) 1.528 estimate D2E/DX2 ! ! R5 R(5,6) 1.0996 estimate D2E/DX2 ! ! R6 R(5,7) 1.5342 estimate D2E/DX2 ! ! R7 R(5,16) 1.4416 estimate D2E/DX2 ! ! R8 R(7,8) 1.0963 estimate D2E/DX2 ! ! R9 R(7,9) 1.0963 estimate D2E/DX2 ! ! R10 R(7,10) 1.5322 estimate D2E/DX2 ! ! R11 R(10,11) 1.0957 estimate D2E/DX2 ! ! R12 R(10,12) 1.5197 estimate D2E/DX2 ! ! R13 R(10,19) 1.4848 estimate D2E/DX2 ! ! R14 R(12,13) 1.0926 estimate D2E/DX2 ! ! R15 R(12,14) 1.0957 estimate D2E/DX2 ! ! R16 R(12,15) 1.0951 estimate D2E/DX2 ! ! R17 R(16,17) 1.4626 estimate D2E/DX2 ! ! R18 R(17,18) 0.9737 estimate D2E/DX2 ! ! R19 R(19,20) 1.321 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0954 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1376 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1809 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8639 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1481 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3308 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.4273 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.7548 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.0092 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.1599 estimate D2E/DX2 ! ! A11 A(6,5,16) 99.7004 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.945 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.7933 estimate D2E/DX2 ! ! A14 A(5,7,9) 106.9679 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.4848 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.6097 estimate D2E/DX2 ! ! A17 A(8,7,10) 110.1709 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.5227 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.4859 estimate D2E/DX2 ! ! A20 A(7,10,12) 116.0364 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.5502 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.4685 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.8319 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.6539 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.5721 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.6541 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.6265 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.1481 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.0971 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.6887 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.4497 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.0402 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.3463 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -59.8585 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 61.8317 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -169.4478 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -179.6597 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -57.9695 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 70.751 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 59.4744 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -178.8355 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -50.1149 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 61.3941 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -55.0914 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -174.0936 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -176.7645 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 66.75 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -52.2523 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -66.8392 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 176.6753 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 57.673 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -65.5325 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 178.8058 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 63.0878 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 43.5268 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -84.5952 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 157.9587 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 167.8386 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 39.7166 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -77.7295 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -75.1629 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 156.7151 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 39.269 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 62.0976 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -57.0658 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -177.5817 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -65.5401 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 175.2965 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 54.7806 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -178.3176 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 62.5191 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -57.9968 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -69.5034 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 48.579 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 166.0033 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 118.8992 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.668757 -2.689153 -0.208883 2 6 0 -2.126203 -1.693792 -0.180193 3 1 0 -2.393371 -1.412741 -1.203902 4 1 0 -3.040680 -1.755835 0.420282 5 6 0 -1.155901 -0.685209 0.432957 6 1 0 -0.902272 -0.997296 1.456340 7 6 0 0.135273 -0.533105 -0.381688 8 1 0 -0.101340 -0.166494 -1.387434 9 1 0 0.567049 -1.535317 -0.487044 10 6 0 1.195988 0.360003 0.270253 11 1 0 1.281037 0.136364 1.339501 12 6 0 1.054075 1.852852 0.023832 13 1 0 0.107854 2.204494 0.441863 14 1 0 1.053895 2.068949 -1.050321 15 1 0 1.878383 2.401206 0.491951 16 8 0 -1.794419 0.576135 0.714875 17 8 0 -2.193490 1.186490 -0.552939 18 1 0 -3.157347 1.233251 -0.422868 19 8 0 2.522375 0.009910 -0.297967 20 8 0 2.935053 -1.184026 0.088475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095821 0.000000 3 H 1.773233 1.094691 0.000000 4 H 1.774571 1.095759 1.781768 0.000000 5 C 2.165819 1.527965 2.177141 2.167670 0.000000 6 H 2.494563 2.159017 3.077801 2.494311 1.099563 7 C 2.816546 2.549915 2.800685 3.496413 1.534247 8 H 3.195244 2.808939 2.615382 3.799153 2.166792 9 H 2.531312 2.715304 3.048442 3.726604 2.130174 10 C 4.211139 3.931657 4.266058 4.737999 2.578822 11 H 4.368332 4.155505 4.729683 4.806518 2.726806 12 C 5.300734 4.768069 4.904723 5.472368 3.390152 13 H 5.246675 4.535923 4.695642 5.059440 3.153972 14 H 5.546205 5.002836 4.901979 5.792857 3.829974 15 H 6.243807 5.766931 5.972436 6.440754 4.328547 16 O 3.395766 2.462478 2.827733 2.660458 1.441587 17 O 3.926108 2.905080 2.686951 3.212813 2.356234 18 H 4.200826 3.112833 2.862682 3.107917 2.901502 19 O 4.985826 4.952348 5.197039 5.880588 3.814073 20 O 4.852720 5.093953 5.487682 6.012191 4.135625 6 7 8 9 10 6 H 0.000000 7 C 2.161092 0.000000 8 H 3.069002 1.096319 0.000000 9 H 2.495017 1.096339 1.769498 0.000000 10 C 2.766181 1.532248 2.169835 2.135720 0.000000 11 H 2.462859 2.173351 3.072273 2.576929 1.095691 12 C 3.742020 2.588713 2.721105 3.460907 1.519691 13 H 3.507275 2.858922 3.001945 3.880711 2.148402 14 H 4.417216 2.839299 2.538783 3.680358 2.164394 15 H 4.495765 3.523047 3.747596 4.263126 2.163636 16 O 1.954835 2.481245 2.799592 3.388122 3.030996 17 O 3.236258 2.899909 2.627554 3.877261 3.584590 18 H 3.686750 3.736717 3.496978 4.641143 4.493830 19 O 3.977470 2.449516 2.846390 2.499355 1.484837 20 O 4.078111 2.912648 3.526097 2.462127 2.332684 11 12 13 14 15 11 H 0.000000 12 C 2.174587 0.000000 13 H 2.541510 1.092582 0.000000 14 H 3.081838 1.095675 1.771999 0.000000 15 H 2.490918 1.095131 1.782127 1.780106 0.000000 16 O 3.168909 3.197103 2.518875 3.668420 4.107317 17 O 4.093462 3.365023 2.705947 3.401710 4.375783 18 H 4.899832 4.280131 3.514628 4.338968 5.249723 19 O 2.058692 2.378213 3.345663 2.638581 2.599422 20 O 2.458509 3.572798 4.427189 3.926507 3.759419 16 17 18 19 20 16 O 0.000000 17 O 1.462581 0.000000 18 H 1.893102 0.973717 0.000000 19 O 4.470030 4.867107 5.811317 0.000000 20 O 5.085120 5.686186 6.574347 1.321031 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.668757 -2.689153 -0.208883 2 6 0 -2.126203 -1.693792 -0.180193 3 1 0 -2.393371 -1.412741 -1.203902 4 1 0 -3.040680 -1.755835 0.420282 5 6 0 -1.155901 -0.685209 0.432957 6 1 0 -0.902272 -0.997296 1.456340 7 6 0 0.135273 -0.533105 -0.381688 8 1 0 -0.101340 -0.166494 -1.387434 9 1 0 0.567049 -1.535317 -0.487044 10 6 0 1.195988 0.360003 0.270253 11 1 0 1.281037 0.136364 1.339501 12 6 0 1.054075 1.852852 0.023832 13 1 0 0.107854 2.204494 0.441863 14 1 0 1.053895 2.068949 -1.050321 15 1 0 1.878383 2.401206 0.491951 16 8 0 -1.794419 0.576135 0.714875 17 8 0 -2.193490 1.186490 -0.552939 18 1 0 -3.157347 1.233251 -0.422868 19 8 0 2.522375 0.009910 -0.297967 20 8 0 2.935053 -1.184026 0.088475 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5593827 0.9457573 0.7508806 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 493.4645426818 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 = 493.4523881210 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-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) = -497.863733403 A.U. after 20 cycles NFock= 20 Conv=0.34D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36625 -19.32406 -19.32114 -19.32004 -10.36104 Alpha occ. eigenvalues -- -10.35861 -10.29912 -10.29083 -10.28404 -1.28698 Alpha occ. eigenvalues -- -1.22847 -1.03059 -0.98449 -0.88991 -0.84746 Alpha occ. eigenvalues -- -0.79972 -0.71366 -0.69490 -0.62416 -0.61079 Alpha occ. eigenvalues -- -0.59396 -0.58440 -0.56830 -0.54955 -0.53081 Alpha occ. eigenvalues -- -0.51462 -0.49809 -0.48403 -0.47583 -0.47391 Alpha occ. eigenvalues -- -0.44726 -0.43884 -0.43315 -0.40589 -0.36919 Alpha occ. eigenvalues -- -0.36583 -0.35837 Alpha virt. eigenvalues -- 0.02492 0.03543 0.03754 0.04260 0.05147 Alpha virt. eigenvalues -- 0.05545 0.05819 0.06442 0.06693 0.07643 Alpha virt. eigenvalues -- 0.07919 0.08363 0.10640 0.10812 0.11186 Alpha virt. eigenvalues -- 0.11429 0.11929 0.12337 0.12847 0.13138 Alpha virt. eigenvalues -- 0.13876 0.14016 0.14362 0.14678 0.15066 Alpha virt. eigenvalues -- 0.15345 0.15951 0.16092 0.16273 0.17163 Alpha virt. eigenvalues -- 0.17986 0.18488 0.19542 0.19951 0.20209 Alpha virt. eigenvalues -- 0.21060 0.21559 0.22089 0.22582 0.23113 Alpha virt. eigenvalues -- 0.23309 0.23837 0.24377 0.24823 0.25576 Alpha virt. eigenvalues -- 0.26000 0.26340 0.26595 0.27086 0.28160 Alpha virt. eigenvalues -- 0.28625 0.29075 0.29234 0.29486 0.30066 Alpha virt. eigenvalues -- 0.30912 0.31292 0.31670 0.32358 0.32641 Alpha virt. eigenvalues -- 0.33304 0.33395 0.33811 0.34671 0.35111 Alpha virt. eigenvalues -- 0.35584 0.36212 0.36854 0.37249 0.38140 Alpha virt. eigenvalues -- 0.38413 0.38849 0.39396 0.40074 0.40516 Alpha virt. eigenvalues -- 0.40675 0.41644 0.41793 0.42021 0.42252 Alpha virt. eigenvalues -- 0.42709 0.43249 0.43707 0.43920 0.44125 Alpha virt. eigenvalues -- 0.45102 0.45513 0.45850 0.46471 0.46719 Alpha virt. eigenvalues -- 0.47339 0.47749 0.48579 0.48887 0.50104 Alpha virt. eigenvalues -- 0.50419 0.50937 0.51271 0.52213 0.52653 Alpha virt. eigenvalues -- 0.53268 0.53943 0.54052 0.54673 0.55255 Alpha virt. eigenvalues -- 0.56212 0.57120 0.57351 0.58217 0.59233 Alpha virt. eigenvalues -- 0.59521 0.59786 0.59894 0.60499 0.60861 Alpha virt. eigenvalues -- 0.61738 0.62307 0.63577 0.63905 0.65031 Alpha virt. eigenvalues -- 0.65714 0.66050 0.67457 0.68582 0.68791 Alpha virt. eigenvalues -- 0.70373 0.70495 0.71480 0.72353 0.72819 Alpha virt. eigenvalues -- 0.74097 0.74735 0.75271 0.75957 0.76218 Alpha virt. eigenvalues -- 0.76699 0.77832 0.78906 0.79338 0.79630 Alpha virt. eigenvalues -- 0.79954 0.80844 0.81451 0.82065 0.82544 Alpha virt. eigenvalues -- 0.82984 0.83331 0.84186 0.85159 0.85578 Alpha virt. eigenvalues -- 0.86075 0.86594 0.87701 0.87876 0.88431 Alpha virt. eigenvalues -- 0.88805 0.89521 0.90054 0.91062 0.91761 Alpha virt. eigenvalues -- 0.91958 0.92328 0.92742 0.94277 0.95201 Alpha virt. eigenvalues -- 0.95657 0.96530 0.97177 0.97740 0.97884 Alpha virt. eigenvalues -- 0.98269 0.99647 1.00134 1.00623 1.01068 Alpha virt. eigenvalues -- 1.01544 1.02023 1.02485 1.03215 1.03504 Alpha virt. eigenvalues -- 1.04213 1.04512 1.05466 1.07070 1.07616 Alpha virt. eigenvalues -- 1.08270 1.08973 1.09950 1.09980 1.10642 Alpha virt. eigenvalues -- 1.11604 1.11965 1.12899 1.13382 1.14099 Alpha virt. eigenvalues -- 1.14720 1.15533 1.16487 1.17406 1.17886 Alpha virt. eigenvalues -- 1.18615 1.19026 1.19409 1.20200 1.21184 Alpha virt. eigenvalues -- 1.22037 1.23027 1.23131 1.24887 1.25956 Alpha virt. eigenvalues -- 1.26706 1.27626 1.27906 1.28662 1.29533 Alpha virt. eigenvalues -- 1.29999 1.31136 1.31448 1.32320 1.32795 Alpha virt. eigenvalues -- 1.33618 1.34987 1.36380 1.36839 1.37576 Alpha virt. eigenvalues -- 1.38169 1.38827 1.39888 1.41223 1.41440 Alpha virt. eigenvalues -- 1.43181 1.43680 1.44596 1.45239 1.46370 Alpha virt. eigenvalues -- 1.47932 1.48330 1.49251 1.49947 1.50444 Alpha virt. eigenvalues -- 1.51148 1.51366 1.53002 1.53859 1.54682 Alpha virt. eigenvalues -- 1.55274 1.56317 1.56553 1.57394 1.57930 Alpha virt. eigenvalues -- 1.58751 1.59021 1.59803 1.61498 1.61691 Alpha virt. eigenvalues -- 1.62181 1.62782 1.63109 1.64241 1.64599 Alpha virt. eigenvalues -- 1.65835 1.66399 1.66961 1.67695 1.68176 Alpha virt. eigenvalues -- 1.69227 1.69452 1.70384 1.71398 1.72450 Alpha virt. eigenvalues -- 1.73133 1.73812 1.74792 1.75191 1.76246 Alpha virt. eigenvalues -- 1.76757 1.77590 1.79441 1.79919 1.80217 Alpha virt. eigenvalues -- 1.81220 1.81826 1.83089 1.84511 1.85100 Alpha virt. eigenvalues -- 1.86018 1.87007 1.87495 1.88634 1.89503 Alpha virt. eigenvalues -- 1.89606 1.90151 1.91315 1.92189 1.93630 Alpha virt. eigenvalues -- 1.94797 1.95904 1.96269 1.96545 1.98736 Alpha virt. eigenvalues -- 2.00297 2.00857 2.01727 2.02056 2.04564 Alpha virt. eigenvalues -- 2.06009 2.06916 2.07519 2.08611 2.09072 Alpha virt. eigenvalues -- 2.10207 2.11153 2.12041 2.12947 2.13816 Alpha virt. eigenvalues -- 2.14664 2.15752 2.17013 2.17481 2.18609 Alpha virt. eigenvalues -- 2.19823 2.20214 2.21272 2.22749 2.24196 Alpha virt. eigenvalues -- 2.25356 2.26303 2.26394 2.27473 2.27896 Alpha virt. eigenvalues -- 2.29084 2.30171 2.31297 2.32795 2.33764 Alpha virt. eigenvalues -- 2.35032 2.36959 2.38608 2.39684 2.40431 Alpha virt. eigenvalues -- 2.41863 2.42477 2.46224 2.46760 2.47335 Alpha virt. eigenvalues -- 2.48316 2.50360 2.51399 2.53486 2.54314 Alpha virt. eigenvalues -- 2.56916 2.57743 2.58201 2.60871 2.63446 Alpha virt. eigenvalues -- 2.65136 2.66797 2.67979 2.72264 2.73115 Alpha virt. eigenvalues -- 2.74804 2.75880 2.78433 2.80054 2.81498 Alpha virt. eigenvalues -- 2.82427 2.84383 2.85658 2.86498 2.88105 Alpha virt. eigenvalues -- 2.88800 2.91181 2.95534 2.95924 2.96796 Alpha virt. eigenvalues -- 2.99735 3.02275 3.02618 3.05638 3.08314 Alpha virt. eigenvalues -- 3.11792 3.14136 3.15925 3.17310 3.19002 Alpha virt. eigenvalues -- 3.19832 3.21674 3.25529 3.26386 3.27491 Alpha virt. eigenvalues -- 3.28151 3.29328 3.31062 3.32834 3.33900 Alpha virt. eigenvalues -- 3.35810 3.36833 3.38716 3.40521 3.41549 Alpha virt. eigenvalues -- 3.43896 3.44805 3.45590 3.47518 3.48975 Alpha virt. eigenvalues -- 3.49913 3.51135 3.52148 3.52866 3.54426 Alpha virt. eigenvalues -- 3.55220 3.56678 3.57444 3.59112 3.60780 Alpha virt. eigenvalues -- 3.62153 3.62820 3.64770 3.66110 3.67480 Alpha virt. eigenvalues -- 3.68120 3.69129 3.71667 3.72291 3.72589 Alpha virt. eigenvalues -- 3.73150 3.74189 3.74692 3.75708 3.77604 Alpha virt. eigenvalues -- 3.78629 3.81303 3.82547 3.84272 3.85681 Alpha virt. eigenvalues -- 3.87775 3.89646 3.91016 3.93379 3.93652 Alpha virt. eigenvalues -- 3.96971 3.97630 3.98010 3.98050 4.00928 Alpha virt. eigenvalues -- 4.01478 4.02436 4.02723 4.04080 4.04725 Alpha virt. eigenvalues -- 4.06213 4.07912 4.08852 4.08902 4.10130 Alpha virt. eigenvalues -- 4.11425 4.13369 4.13918 4.14951 4.19008 Alpha virt. eigenvalues -- 4.20380 4.21398 4.22023 4.23823 4.25174 Alpha virt. eigenvalues -- 4.26229 4.27894 4.28761 4.33085 4.33624 Alpha virt. eigenvalues -- 4.34751 4.36844 4.37588 4.39416 4.42239 Alpha virt. eigenvalues -- 4.42554 4.45055 4.45698 4.46483 4.48565 Alpha virt. eigenvalues -- 4.49724 4.51381 4.52563 4.53660 4.55794 Alpha virt. eigenvalues -- 4.57509 4.60095 4.61109 4.61849 4.62220 Alpha virt. eigenvalues -- 4.64200 4.67170 4.67538 4.69256 4.69450 Alpha virt. eigenvalues -- 4.71314 4.72288 4.73769 4.75722 4.76671 Alpha virt. eigenvalues -- 4.78612 4.80600 4.80963 4.83118 4.84867 Alpha virt. eigenvalues -- 4.87326 4.90175 4.92792 4.93994 4.94444 Alpha virt. eigenvalues -- 4.95635 4.98739 5.00037 5.00328 5.03594 Alpha virt. eigenvalues -- 5.05358 5.06452 5.07689 5.09145 5.10654 Alpha virt. eigenvalues -- 5.12171 5.14204 5.16728 5.17728 5.17898 Alpha virt. eigenvalues -- 5.18293 5.20058 5.21643 5.22741 5.24780 Alpha virt. eigenvalues -- 5.28682 5.28942 5.31500 5.31902 5.34379 Alpha virt. eigenvalues -- 5.37001 5.37566 5.41598 5.42626 5.44094 Alpha virt. eigenvalues -- 5.46889 5.50970 5.53101 5.53980 5.56194 Alpha virt. eigenvalues -- 5.58319 5.60439 5.62435 5.63936 5.66477 Alpha virt. eigenvalues -- 5.76039 5.79385 5.81686 5.84173 5.86818 Alpha virt. eigenvalues -- 5.89768 5.91371 5.93257 5.93569 5.96511 Alpha virt. eigenvalues -- 5.96961 5.99163 6.01878 6.04425 6.08682 Alpha virt. eigenvalues -- 6.17358 6.21016 6.22752 6.24326 6.27769 Alpha virt. eigenvalues -- 6.31043 6.33570 6.36466 6.38372 6.41442 Alpha virt. eigenvalues -- 6.42933 6.47961 6.50295 6.51056 6.54112 Alpha virt. eigenvalues -- 6.54917 6.58871 6.60236 6.61872 6.64949 Alpha virt. eigenvalues -- 6.66617 6.67628 6.69055 6.72747 6.76697 Alpha virt. eigenvalues -- 6.77804 6.79171 6.80385 6.84719 6.88035 Alpha virt. eigenvalues -- 6.88636 6.94263 6.95917 6.97355 6.99183 Alpha virt. eigenvalues -- 7.01250 7.08482 7.08983 7.11719 7.13580 Alpha virt. eigenvalues -- 7.16422 7.20710 7.23875 7.26326 7.31799 Alpha virt. eigenvalues -- 7.33290 7.44401 7.48551 7.53570 7.70374 Alpha virt. eigenvalues -- 7.77732 7.84490 7.92848 8.11590 8.29935 Alpha virt. eigenvalues -- 8.30291 13.26119 14.73019 14.98468 15.34901 Alpha virt. eigenvalues -- 17.19540 17.30762 17.67165 18.20379 18.91828 Beta occ. eigenvalues -- -19.35736 -19.32406 -19.32114 -19.30319 -10.36105 Beta occ. eigenvalues -- -10.35895 -10.29889 -10.29082 -10.28403 -1.25817 Beta occ. eigenvalues -- -1.22846 -1.03047 -0.95814 -0.88306 -0.83705 Beta occ. eigenvalues -- -0.79884 -0.71079 -0.69159 -0.61845 -0.60144 Beta occ. eigenvalues -- -0.58966 -0.56858 -0.55681 -0.54038 -0.51262 Beta occ. eigenvalues -- -0.50446 -0.48753 -0.48206 -0.47345 -0.46859 Beta occ. eigenvalues -- -0.44309 -0.43665 -0.41978 -0.40553 -0.36429 Beta occ. eigenvalues -- -0.34597 Beta virt. eigenvalues -- -0.03151 0.02494 0.03564 0.03770 0.04276 Beta virt. eigenvalues -- 0.05171 0.05583 0.05848 0.06466 0.06749 Beta virt. eigenvalues -- 0.07693 0.07975 0.08403 0.10638 0.10839 Beta virt. eigenvalues -- 0.11190 0.11474 0.11956 0.12418 0.12865 Beta virt. eigenvalues -- 0.13175 0.13963 0.14092 0.14541 0.14702 Beta virt. eigenvalues -- 0.15121 0.15559 0.15988 0.16110 0.16328 Beta virt. eigenvalues -- 0.17207 0.18002 0.18547 0.19619 0.19972 Beta virt. eigenvalues -- 0.20370 0.21253 0.21697 0.22508 0.22725 Beta virt. eigenvalues -- 0.23158 0.23519 0.23978 0.24595 0.24881 Beta virt. eigenvalues -- 0.25703 0.26026 0.26355 0.26820 0.27306 Beta virt. eigenvalues -- 0.28215 0.28697 0.29084 0.29274 0.29604 Beta virt. eigenvalues -- 0.30316 0.30966 0.31303 0.31711 0.32349 Beta virt. eigenvalues -- 0.32700 0.33321 0.33402 0.33877 0.34712 Beta virt. eigenvalues -- 0.35133 0.35612 0.36245 0.36867 0.37254 Beta virt. eigenvalues -- 0.38168 0.38472 0.38856 0.39409 0.40102 Beta virt. eigenvalues -- 0.40541 0.40714 0.41694 0.41789 0.42043 Beta virt. eigenvalues -- 0.42270 0.42746 0.43327 0.43713 0.43925 Beta virt. eigenvalues -- 0.44192 0.45116 0.45561 0.45896 0.46494 Beta virt. eigenvalues -- 0.46754 0.47346 0.47760 0.48604 0.48878 Beta virt. eigenvalues -- 0.50124 0.50424 0.50973 0.51298 0.52246 Beta virt. eigenvalues -- 0.52669 0.53299 0.53953 0.54080 0.54707 Beta virt. eigenvalues -- 0.55285 0.56265 0.57140 0.57385 0.58228 Beta virt. eigenvalues -- 0.59276 0.59549 0.59794 0.59963 0.60542 Beta virt. eigenvalues -- 0.60953 0.61764 0.62343 0.63659 0.64009 Beta virt. eigenvalues -- 0.65131 0.65795 0.66122 0.67587 0.68618 Beta virt. eigenvalues -- 0.68810 0.70407 0.70548 0.71511 0.72366 Beta virt. eigenvalues -- 0.72855 0.74187 0.74809 0.75348 0.75984 Beta virt. eigenvalues -- 0.76433 0.76713 0.78110 0.78977 0.79344 Beta virt. eigenvalues -- 0.79795 0.79981 0.80938 0.81480 0.82171 Beta virt. eigenvalues -- 0.82615 0.83223 0.83436 0.84392 0.85192 Beta virt. eigenvalues -- 0.85628 0.86107 0.86679 0.87770 0.87980 Beta virt. eigenvalues -- 0.88460 0.89034 0.89558 0.90143 0.91136 Beta virt. eigenvalues -- 0.91807 0.92012 0.92386 0.92783 0.94410 Beta virt. eigenvalues -- 0.95284 0.95858 0.96603 0.97193 0.97828 Beta virt. eigenvalues -- 0.97945 0.98317 0.99688 1.00205 1.00663 Beta virt. eigenvalues -- 1.01156 1.01601 1.02072 1.02564 1.03328 Beta virt. eigenvalues -- 1.03599 1.04302 1.04602 1.05561 1.07123 Beta virt. eigenvalues -- 1.07630 1.08401 1.09053 1.09979 1.10086 Beta virt. eigenvalues -- 1.10684 1.11710 1.12055 1.13086 1.13400 Beta virt. eigenvalues -- 1.14176 1.14798 1.15571 1.16505 1.17435 Beta virt. eigenvalues -- 1.17902 1.18651 1.19055 1.19463 1.20251 Beta virt. eigenvalues -- 1.21196 1.22117 1.23078 1.23163 1.24960 Beta virt. eigenvalues -- 1.25999 1.26760 1.27671 1.27986 1.28682 Beta virt. eigenvalues -- 1.29579 1.30047 1.31192 1.31517 1.32450 Beta virt. eigenvalues -- 1.32830 1.33678 1.35043 1.36521 1.36889 Beta virt. eigenvalues -- 1.37650 1.38408 1.38885 1.40221 1.41285 Beta virt. eigenvalues -- 1.41483 1.43295 1.43805 1.44674 1.45327 Beta virt. eigenvalues -- 1.46460 1.48005 1.48431 1.49342 1.50032 Beta virt. eigenvalues -- 1.50512 1.51239 1.51401 1.53084 1.53882 Beta virt. eigenvalues -- 1.54763 1.55321 1.56367 1.56590 1.57431 Beta virt. eigenvalues -- 1.57968 1.58773 1.59087 1.59829 1.61587 Beta virt. eigenvalues -- 1.61699 1.62250 1.62825 1.63166 1.64339 Beta virt. eigenvalues -- 1.64613 1.65875 1.66504 1.67079 1.67728 Beta virt. eigenvalues -- 1.68233 1.69275 1.69481 1.70469 1.71444 Beta virt. eigenvalues -- 1.72508 1.73234 1.73906 1.74894 1.75241 Beta virt. eigenvalues -- 1.76358 1.76830 1.77632 1.79499 1.79979 Beta virt. eigenvalues -- 1.80266 1.81258 1.81885 1.83137 1.84587 Beta virt. eigenvalues -- 1.85146 1.86098 1.87051 1.87560 1.88725 Beta virt. eigenvalues -- 1.89535 1.89685 1.90248 1.91364 1.92352 Beta virt. eigenvalues -- 1.93693 1.94927 1.96032 1.96431 1.96712 Beta virt. eigenvalues -- 1.99079 2.00412 2.01131 2.01967 2.02175 Beta virt. eigenvalues -- 2.05090 2.06121 2.07061 2.07696 2.08732 Beta virt. eigenvalues -- 2.10035 2.10694 2.11238 2.12256 2.13272 Beta virt. eigenvalues -- 2.14427 2.14910 2.15899 2.17549 2.17956 Beta virt. eigenvalues -- 2.18672 2.19955 2.20530 2.21779 2.23550 Beta virt. eigenvalues -- 2.24580 2.25686 2.26461 2.26623 2.27727 Beta virt. eigenvalues -- 2.28332 2.29231 2.30310 2.31761 2.33135 Beta virt. eigenvalues -- 2.34009 2.35223 2.37172 2.38827 2.39880 Beta virt. eigenvalues -- 2.40556 2.42101 2.42579 2.46339 2.47057 Beta virt. eigenvalues -- 2.47866 2.48590 2.50693 2.51611 2.53569 Beta virt. eigenvalues -- 2.54562 2.57130 2.57864 2.58432 2.61180 Beta virt. eigenvalues -- 2.63620 2.65660 2.67106 2.68274 2.72442 Beta virt. eigenvalues -- 2.73340 2.74905 2.76108 2.78664 2.80286 Beta virt. eigenvalues -- 2.81818 2.82563 2.84631 2.85853 2.86647 Beta virt. eigenvalues -- 2.88380 2.88983 2.91262 2.95592 2.96032 Beta virt. eigenvalues -- 2.97055 3.00148 3.02363 3.02874 3.06088 Beta virt. eigenvalues -- 3.08606 3.11992 3.14304 3.16030 3.17376 Beta virt. eigenvalues -- 3.19160 3.20000 3.21983 3.25671 3.26861 Beta virt. eigenvalues -- 3.27809 3.28407 3.29723 3.31579 3.32968 Beta virt. eigenvalues -- 3.34042 3.36329 3.36968 3.38746 3.40544 Beta virt. eigenvalues -- 3.41610 3.43975 3.44861 3.45644 3.47582 Beta virt. eigenvalues -- 3.49085 3.50035 3.51235 3.52174 3.52928 Beta virt. eigenvalues -- 3.54511 3.55303 3.56717 3.57468 3.59131 Beta virt. eigenvalues -- 3.60816 3.62227 3.62849 3.64866 3.66145 Beta virt. eigenvalues -- 3.67515 3.68134 3.69173 3.71759 3.72329 Beta virt. eigenvalues -- 3.72626 3.73182 3.74216 3.74747 3.75788 Beta virt. eigenvalues -- 3.77649 3.78657 3.81360 3.82577 3.84293 Beta virt. eigenvalues -- 3.85755 3.87821 3.89679 3.91102 3.93400 Beta virt. eigenvalues -- 3.93761 3.97078 3.97710 3.98044 3.98147 Beta virt. eigenvalues -- 4.00957 4.01536 4.02530 4.02927 4.04136 Beta virt. eigenvalues -- 4.04868 4.06280 4.07960 4.08884 4.08921 Beta virt. eigenvalues -- 4.10209 4.11547 4.13484 4.14016 4.15056 Beta virt. eigenvalues -- 4.19148 4.20548 4.21484 4.22189 4.23851 Beta virt. eigenvalues -- 4.25328 4.26420 4.28094 4.29112 4.33234 Beta virt. eigenvalues -- 4.34367 4.34906 4.36930 4.38396 4.39902 Beta virt. eigenvalues -- 4.42471 4.42976 4.45242 4.45774 4.46633 Beta virt. eigenvalues -- 4.48646 4.50822 4.51614 4.52682 4.53799 Beta virt. eigenvalues -- 4.55829 4.57578 4.60191 4.61153 4.61988 Beta virt. eigenvalues -- 4.62648 4.64476 4.67347 4.67939 4.69551 Beta virt. eigenvalues -- 4.69640 4.71410 4.72405 4.74634 4.76065 Beta virt. eigenvalues -- 4.76791 4.78781 4.80998 4.81116 4.83410 Beta virt. eigenvalues -- 4.84946 4.87405 4.90242 4.92860 4.94136 Beta virt. eigenvalues -- 4.94493 4.95767 4.98847 5.00086 5.00371 Beta virt. eigenvalues -- 5.03661 5.05390 5.06493 5.07754 5.09238 Beta virt. eigenvalues -- 5.10725 5.12233 5.14261 5.16824 5.17753 Beta virt. eigenvalues -- 5.18001 5.18321 5.20095 5.21669 5.22766 Beta virt. eigenvalues -- 5.24799 5.28730 5.28977 5.31531 5.31940 Beta virt. eigenvalues -- 5.34413 5.37075 5.37604 5.41624 5.42663 Beta virt. eigenvalues -- 5.44137 5.46993 5.51012 5.53180 5.54051 Beta virt. eigenvalues -- 5.56252 5.58494 5.60481 5.62499 5.64005 Beta virt. eigenvalues -- 5.66603 5.76604 5.79595 5.81842 5.84275 Beta virt. eigenvalues -- 5.86976 5.90554 5.91430 5.93443 5.94007 Beta virt. eigenvalues -- 5.97227 5.98361 5.99315 6.02466 6.05122 Beta virt. eigenvalues -- 6.08826 6.17629 6.23083 6.25066 6.27287 Beta virt. eigenvalues -- 6.28368 6.33618 6.33969 6.36625 6.38536 Beta virt. eigenvalues -- 6.41585 6.43113 6.49348 6.51713 6.53481 Beta virt. eigenvalues -- 6.54179 6.55188 6.59213 6.61596 6.62638 Beta virt. eigenvalues -- 6.66615 6.67265 6.68656 6.69916 6.72969 Beta virt. eigenvalues -- 6.78931 6.79678 6.82025 6.83788 6.84945 Beta virt. eigenvalues -- 6.88159 6.90247 6.95934 6.97444 6.98553 Beta virt. eigenvalues -- 7.01135 7.01880 7.08524 7.09024 7.13744 Beta virt. eigenvalues -- 7.15570 7.18222 7.21694 7.23970 7.29144 Beta virt. eigenvalues -- 7.31991 7.34695 7.47276 7.48842 7.53583 Beta virt. eigenvalues -- 7.70379 7.78666 7.84579 7.94080 8.11599 Beta virt. eigenvalues -- 8.30145 8.31065 13.29047 14.74228 14.98690 Beta virt. eigenvalues -- 15.34907 17.19534 17.30763 17.67173 18.20372 Beta virt. eigenvalues -- 18.91843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374615 0.449409 -0.006442 0.005648 -0.013959 -0.009540 2 C 0.449409 6.257551 0.386813 0.416345 -0.191243 -0.203520 3 H -0.006442 0.386813 0.402587 -0.012358 -0.030881 -0.000739 4 H 0.005648 0.416345 -0.012358 0.359088 -0.004862 -0.018000 5 C -0.013959 -0.191243 -0.030881 -0.004862 5.770448 0.196591 6 H -0.009540 -0.203520 -0.000739 -0.018000 0.196591 0.692169 7 C -0.010509 0.136957 -0.019035 0.004721 -0.143349 -0.125825 8 H -0.004457 -0.090120 -0.024351 -0.002744 -0.017906 0.033951 9 H -0.014127 -0.004965 0.007428 0.003126 -0.046192 0.011620 10 C 0.004847 -0.029743 0.006489 -0.000849 0.164953 0.065026 11 H 0.000912 0.006182 -0.000404 0.000197 0.048013 -0.037169 12 C -0.000333 0.010280 0.000082 0.000438 -0.036528 -0.010244 13 H -0.000422 -0.002377 -0.000061 -0.000247 -0.021667 0.008817 14 H 0.000063 0.002479 0.000437 0.000196 0.009232 -0.000712 15 H 0.000146 0.000482 -0.000025 0.000003 -0.005992 -0.000293 16 O -0.002727 0.071339 0.006541 -0.010632 -0.227065 -0.002710 17 O -0.001600 -0.006667 0.018577 0.003432 -0.121927 0.005915 18 H 0.000384 -0.002900 0.000195 -0.000017 0.009367 -0.000294 19 O -0.000810 -0.003293 -0.000548 -0.000189 -0.014798 0.001884 20 O 0.000031 0.009179 0.000382 0.000504 -0.013774 -0.011175 7 8 9 10 11 12 1 H -0.010509 -0.004457 -0.014127 0.004847 0.000912 -0.000333 2 C 0.136957 -0.090120 -0.004965 -0.029743 0.006182 0.010280 3 H -0.019035 -0.024351 0.007428 0.006489 -0.000404 0.000082 4 H 0.004721 -0.002744 0.003126 -0.000849 0.000197 0.000438 5 C -0.143349 -0.017906 -0.046192 0.164953 0.048013 -0.036528 6 H -0.125825 0.033951 0.011620 0.065026 -0.037169 -0.010244 7 C 6.134320 0.296396 0.339094 -0.283520 -0.008942 0.072706 8 H 0.296396 0.697469 -0.089422 -0.043793 0.013513 -0.040753 9 H 0.339094 -0.089422 0.660471 -0.150035 -0.025107 0.012380 10 C -0.283520 -0.043793 -0.150035 5.979488 0.273109 -0.127179 11 H -0.008942 0.013513 -0.025107 0.273109 0.556759 -0.074583 12 C 0.072706 -0.040753 0.012380 -0.127179 -0.074583 5.980514 13 H 0.009687 0.012804 0.001259 0.000275 0.006843 0.315870 14 H -0.027178 -0.028481 -0.000107 -0.008573 -0.012734 0.403788 15 H -0.006973 -0.004801 0.000202 -0.022805 -0.037431 0.445726 16 O 0.027984 -0.000218 -0.013643 -0.030294 0.006949 -0.006597 17 O -0.051376 -0.018899 0.022228 0.030734 -0.003696 0.003978 18 H 0.018938 0.003179 -0.001093 -0.003675 0.000030 0.001268 19 O 0.054708 0.007919 0.030583 -0.128063 -0.078799 0.042512 20 O 0.072020 -0.008462 -0.040757 -0.086923 0.038426 -0.010496 13 14 15 16 17 18 1 H -0.000422 0.000063 0.000146 -0.002727 -0.001600 0.000384 2 C -0.002377 0.002479 0.000482 0.071339 -0.006667 -0.002900 3 H -0.000061 0.000437 -0.000025 0.006541 0.018577 0.000195 4 H -0.000247 0.000196 0.000003 -0.010632 0.003432 -0.000017 5 C -0.021667 0.009232 -0.005992 -0.227065 -0.121927 0.009367 6 H 0.008817 -0.000712 -0.000293 -0.002710 0.005915 -0.000294 7 C 0.009687 -0.027178 -0.006973 0.027984 -0.051376 0.018938 8 H 0.012804 -0.028481 -0.004801 -0.000218 -0.018899 0.003179 9 H 0.001259 -0.000107 0.000202 -0.013643 0.022228 -0.001093 10 C 0.000275 -0.008573 -0.022805 -0.030294 0.030734 -0.003675 11 H 0.006843 -0.012734 -0.037431 0.006949 -0.003696 0.000030 12 C 0.315870 0.403788 0.445726 -0.006597 0.003978 0.001268 13 H 0.360496 -0.010646 -0.038492 0.006870 -0.011728 -0.001097 14 H -0.010646 0.395214 0.012204 -0.002467 -0.002072 0.000418 15 H -0.038492 0.012204 0.434118 -0.000995 0.005980 -0.000342 16 O 0.006870 -0.002467 -0.000995 8.816776 -0.141136 0.013834 17 O -0.011728 -0.002072 0.005980 -0.141136 8.437639 0.128647 18 H -0.001097 0.000418 -0.000342 0.013834 0.128647 0.685484 19 O -0.001419 0.012116 0.030430 0.004165 -0.001204 0.000088 20 O -0.001245 -0.002549 -0.005000 0.001096 -0.000603 0.000007 19 20 1 H -0.000810 0.000031 2 C -0.003293 0.009179 3 H -0.000548 0.000382 4 H -0.000189 0.000504 5 C -0.014798 -0.013774 6 H 0.001884 -0.011175 7 C 0.054708 0.072020 8 H 0.007919 -0.008462 9 H 0.030583 -0.040757 10 C -0.128063 -0.086923 11 H -0.078799 0.038426 12 C 0.042512 -0.010496 13 H -0.001419 -0.001245 14 H 0.012116 -0.002549 15 H 0.030430 -0.005000 16 O 0.004165 0.001096 17 O -0.001204 -0.000603 18 H 0.000088 0.000007 19 O 8.555197 -0.243248 20 O -0.243248 8.674368 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001900 0.001954 0.000857 -0.001311 -0.000953 0.000216 2 C 0.001954 0.008552 0.001843 -0.001279 -0.004608 0.002603 3 H 0.000857 0.001843 -0.000059 -0.000109 0.000831 0.000091 4 H -0.001311 -0.001279 -0.000109 0.001205 -0.001293 -0.000050 5 C -0.000953 -0.004608 0.000831 -0.001293 -0.024526 0.001220 6 H 0.000216 0.002603 0.000091 -0.000050 0.001220 0.000099 7 C -0.000093 0.006570 -0.000842 0.002327 0.014556 -0.001067 8 H -0.001235 -0.005141 -0.001321 0.000557 0.010074 -0.001346 9 H -0.001412 -0.007612 -0.001054 0.000285 0.007837 -0.001303 10 C -0.000252 -0.001249 0.000351 -0.000356 -0.008958 0.000733 11 H 0.000137 -0.000116 0.000059 -0.000147 -0.000834 0.000419 12 C 0.000066 -0.000042 -0.000220 0.000147 0.001595 -0.000737 13 H -0.000084 -0.000624 -0.000080 0.000022 0.001969 -0.000331 14 H 0.000086 0.000406 0.000036 -0.000013 -0.001051 -0.000011 15 H 0.000013 0.000216 0.000001 0.000029 -0.001022 -0.000115 16 O -0.000212 -0.001415 -0.000334 0.000391 0.002839 -0.000300 17 O -0.000018 0.000119 -0.000105 0.000115 0.001193 -0.000149 18 H 0.000015 0.000064 0.000056 -0.000057 -0.000293 0.000015 19 O -0.000290 -0.001685 -0.000166 0.000018 0.002803 -0.000645 20 O 0.000291 0.001072 0.000102 0.000008 0.000760 0.000830 7 8 9 10 11 12 1 H -0.000093 -0.001235 -0.001412 -0.000252 0.000137 0.000066 2 C 0.006570 -0.005141 -0.007612 -0.001249 -0.000116 -0.000042 3 H -0.000842 -0.001321 -0.001054 0.000351 0.000059 -0.000220 4 H 0.002327 0.000557 0.000285 -0.000356 -0.000147 0.000147 5 C 0.014556 0.010074 0.007837 -0.008958 -0.000834 0.001595 6 H -0.001067 -0.001346 -0.001303 0.000733 0.000419 -0.000737 7 C 0.040898 -0.017496 -0.031489 0.007619 -0.003589 -0.002968 8 H -0.017496 0.009718 0.008201 -0.002274 0.000443 -0.001580 9 H -0.031489 0.008201 0.017681 0.007384 0.002209 -0.000598 10 C 0.007619 -0.002274 0.007384 -0.005679 0.009178 -0.006720 11 H -0.003589 0.000443 0.002209 0.009178 0.004825 -0.004365 12 C -0.002968 -0.001580 -0.000598 -0.006720 -0.004365 0.012467 13 H -0.003963 0.000786 0.000680 0.005048 0.000247 -0.005144 14 H 0.002537 -0.000753 -0.000152 -0.002282 0.000156 0.002672 15 H 0.002620 -0.000586 -0.000722 -0.011887 -0.000278 0.005302 16 O -0.002479 0.000567 -0.000019 0.001069 0.000084 -0.000371 17 O -0.000898 -0.000490 0.000217 0.000524 0.000159 0.000057 18 H 0.000166 0.000069 0.000003 -0.000176 -0.000017 0.000004 19 O -0.009253 0.008729 0.009738 -0.027136 -0.005905 0.009067 20 O 0.010236 -0.004860 -0.016221 0.019612 -0.000685 -0.002765 13 14 15 16 17 18 1 H -0.000084 0.000086 0.000013 -0.000212 -0.000018 0.000015 2 C -0.000624 0.000406 0.000216 -0.001415 0.000119 0.000064 3 H -0.000080 0.000036 0.000001 -0.000334 -0.000105 0.000056 4 H 0.000022 -0.000013 0.000029 0.000391 0.000115 -0.000057 5 C 0.001969 -0.001051 -0.001022 0.002839 0.001193 -0.000293 6 H -0.000331 -0.000011 -0.000115 -0.000300 -0.000149 0.000015 7 C -0.003963 0.002537 0.002620 -0.002479 -0.000898 0.000166 8 H 0.000786 -0.000753 -0.000586 0.000567 -0.000490 0.000069 9 H 0.000680 -0.000152 -0.000722 -0.000019 0.000217 0.000003 10 C 0.005048 -0.002282 -0.011887 0.001069 0.000524 -0.000176 11 H 0.000247 0.000156 -0.000278 0.000084 0.000159 -0.000017 12 C -0.005144 0.002672 0.005302 -0.000371 0.000057 0.000004 13 H 0.000053 0.001439 -0.001130 0.000074 -0.000368 0.000103 14 H 0.001439 -0.002254 -0.001221 -0.000047 0.000109 -0.000032 15 H -0.001130 -0.001221 0.006317 0.000062 0.000013 -0.000010 16 O 0.000074 -0.000047 0.000062 0.000007 -0.000219 0.000030 17 O -0.000368 0.000109 0.000013 -0.000219 -0.000165 0.000024 18 H 0.000103 -0.000032 -0.000010 0.000030 0.000024 0.000032 19 O -0.000038 -0.000803 0.003669 0.000115 0.000010 0.000008 20 O 0.000150 0.000055 -0.000449 -0.000143 -0.000016 -0.000002 19 20 1 H -0.000290 0.000291 2 C -0.001685 0.001072 3 H -0.000166 0.000102 4 H 0.000018 0.000008 5 C 0.002803 0.000760 6 H -0.000645 0.000830 7 C -0.009253 0.010236 8 H 0.008729 -0.004860 9 H 0.009738 -0.016221 10 C -0.027136 0.019612 11 H -0.005905 -0.000685 12 C 0.009067 -0.002765 13 H -0.000038 0.000150 14 H -0.000803 0.000055 15 H 0.003669 -0.000449 16 O 0.000115 -0.000143 17 O 0.000010 -0.000016 18 H 0.000008 -0.000002 19 O 0.457019 -0.155072 20 O -0.155072 0.855032 Mulliken charges and spin densities: 1 2 1 H 0.228872 -0.000323 2 C -1.212187 -0.000371 3 H 0.265310 -0.000062 4 H 0.256198 0.000490 5 C 0.691540 0.002143 6 H 0.404247 0.000172 7 C -0.490826 0.013394 8 H 0.309176 0.002062 9 H 0.297058 -0.006345 10 C 0.390531 -0.015449 11 H 0.327935 0.001980 12 C -0.982830 0.005869 13 H 0.366480 -0.001191 14 H 0.259371 -0.001123 15 H 0.193857 0.000822 16 O -0.517070 -0.000302 17 O -0.296225 0.000112 18 H 0.147575 0.000003 19 O -0.267232 0.290182 20 O -0.371781 0.707934 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.461807 -0.000266 5 C 1.095788 0.002315 7 C 0.115408 0.009111 10 C 0.718466 -0.013468 12 C -0.163121 0.004378 16 O -0.517070 -0.000302 17 O -0.148651 0.000116 19 O -0.267232 0.290182 20 O -0.371781 0.707934 Electronic spatial extent (au): = 1514.6682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5651 Y= 0.0813 Z= 0.2413 Tot= 3.5742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7042 YY= -54.2593 ZZ= -54.3703 XY= 4.3621 XZ= 2.5321 YZ= -0.4110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2596 YY= 1.1853 ZZ= 1.0743 XY= 4.3621 XZ= 2.5321 YZ= -0.4110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.6134 YYY= 2.3866 ZZZ= 0.1735 XYY= -3.9097 XXY= 20.0616 XXZ= -1.1402 XZZ= 3.1446 YZZ= -0.0754 YYZ= -0.0121 XYZ= 3.4112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1172.0651 YYYY= -514.6466 ZZZZ= -132.8758 XXXY= -33.9485 XXXZ= 27.8572 YYYX= -20.2911 YYYZ= 0.4958 ZZZX= 1.7155 ZZZY= -5.6683 XXYY= -283.2724 XXZZ= -224.7534 YYZZ= -110.1747 XXYZ= -6.1204 YYXZ= -0.7089 ZZXY= -5.6243 N-N= 4.934523881210D+02 E-N=-2.153779263190D+03 KE= 4.946865919356D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00068 0.00024 0.00023 2 C(13) 0.00049 0.55229 0.19707 0.18423 3 H(1) 0.00000 0.01444 0.00515 0.00482 4 H(1) 0.00013 0.57304 0.20448 0.19115 5 C(13) -0.00077 -0.86471 -0.30855 -0.28844 6 H(1) -0.00001 -0.03981 -0.01421 -0.01328 7 C(13) 0.00333 3.74147 1.33505 1.24802 8 H(1) -0.00020 -0.91114 -0.32512 -0.30392 9 H(1) -0.00046 -2.07452 -0.74024 -0.69199 10 C(13) -0.00977 -10.98604 -3.92009 -3.66455 11 H(1) 0.00311 13.90038 4.96000 4.63667 12 C(13) 0.00018 0.19673 0.07020 0.06562 13 H(1) -0.00042 -1.86941 -0.66705 -0.62357 14 H(1) -0.00013 -0.58612 -0.20914 -0.19551 15 H(1) -0.00008 -0.37951 -0.13542 -0.12659 16 O(17) 0.00006 -0.03815 -0.01361 -0.01273 17 O(17) 0.00001 -0.00819 -0.00292 -0.00273 18 H(1) 0.00000 0.00921 0.00329 0.00307 19 O(17) 0.04019 -24.36144 -8.69277 -8.12610 20 O(17) 0.03831 -23.22582 -8.28755 -7.74730 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001878 -0.000547 -0.001331 2 Atom 0.002560 -0.001065 -0.001494 3 Atom 0.001749 -0.000948 -0.000801 4 Atom 0.001333 -0.000664 -0.000669 5 Atom 0.004792 -0.002697 -0.002095 6 Atom 0.003220 -0.002153 -0.001067 7 Atom 0.008536 0.004460 -0.012996 8 Atom 0.005356 -0.004151 -0.001204 9 Atom 0.015389 -0.005642 -0.009747 10 Atom 0.011163 -0.001643 -0.009521 11 Atom 0.004230 -0.004685 0.000455 12 Atom 0.000501 0.003950 -0.004451 13 Atom 0.000856 0.001208 -0.002063 14 Atom -0.000760 0.003942 -0.003182 15 Atom -0.003442 0.007429 -0.003987 16 Atom 0.001426 -0.000330 -0.001095 17 Atom 0.001493 -0.000346 -0.001147 18 Atom 0.001026 -0.000412 -0.000614 19 Atom -0.315748 -0.431927 0.747675 20 Atom -0.621903 -0.735262 1.357165 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001342 0.000081 0.000041 2 Atom 0.001126 0.000211 0.000077 3 Atom 0.000374 0.000652 0.000080 4 Atom 0.000346 -0.000227 -0.000018 5 Atom 0.000090 -0.001858 -0.000158 6 Atom 0.000360 -0.002192 -0.000187 7 Atom 0.012191 0.005932 0.007181 8 Atom -0.001250 0.005016 -0.000777 9 Atom 0.005269 0.004071 0.000633 10 Atom -0.007792 -0.005425 0.001840 11 Atom -0.007079 -0.012805 0.005305 12 Atom -0.007752 0.000491 -0.000338 13 Atom -0.003456 -0.000663 0.000810 14 Atom -0.005176 0.001800 -0.002537 15 Atom -0.003586 -0.000724 0.002606 16 Atom -0.000794 -0.000437 0.000492 17 Atom -0.000896 0.000154 -0.000226 18 Atom -0.000543 0.000084 -0.000034 19 Atom 0.431341 0.824871 0.832651 20 Atom 0.840470 1.572560 1.502228 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0013 -0.711 -0.254 -0.237 -0.0121 -0.0311 0.9994 1 H(1) Bbb -0.0011 -0.610 -0.218 -0.203 -0.4063 0.9134 0.0236 Bcc 0.0025 1.321 0.471 0.441 0.9136 0.4058 0.0237 Baa -0.0015 -0.202 -0.072 -0.067 -0.0113 -0.1445 0.9894 2 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 -0.2787 0.9508 0.1356 Bcc 0.0029 0.388 0.138 0.129 0.9603 0.2742 0.0510 Baa -0.0010 -0.534 -0.190 -0.178 -0.1738 0.9685 0.1781 3 H(1) Bbb -0.0010 -0.510 -0.182 -0.170 -0.2012 -0.2119 0.9563 Bcc 0.0020 1.044 0.373 0.348 0.9640 0.1304 0.2317 Baa -0.0007 -0.391 -0.139 -0.130 -0.1956 0.8650 -0.4620 4 H(1) Bbb -0.0007 -0.365 -0.130 -0.122 0.0175 0.4741 0.8803 Bcc 0.0014 0.755 0.270 0.252 0.9805 0.1641 -0.1079 Baa -0.0028 -0.373 -0.133 -0.124 0.1147 0.8532 0.5088 5 C(13) Bbb -0.0025 -0.333 -0.119 -0.111 0.2171 -0.5213 0.8253 Bcc 0.0053 0.706 0.252 0.236 0.9694 0.0158 -0.2450 Baa -0.0022 -1.165 -0.416 -0.389 0.0070 0.9839 0.1787 6 H(1) Bbb -0.0020 -1.058 -0.378 -0.353 0.3925 -0.1670 0.9045 Bcc 0.0042 2.224 0.793 0.742 0.9197 0.0638 -0.3873 Baa -0.0157 -2.107 -0.752 -0.703 -0.0899 -0.2854 0.9542 7 C(13) Bbb -0.0056 -0.753 -0.269 -0.251 -0.6808 0.7169 0.1503 Bcc 0.0213 2.860 1.021 0.954 0.7270 0.6361 0.2588 Baa -0.0043 -2.317 -0.827 -0.773 0.0049 0.9725 0.2329 8 H(1) Bbb -0.0039 -2.081 -0.742 -0.694 -0.4876 -0.2010 0.8496 Bcc 0.0082 4.398 1.569 1.467 0.8730 -0.1177 0.4732 Baa -0.0104 -5.549 -1.980 -1.851 -0.1663 0.0531 0.9846 9 H(1) Bbb -0.0069 -3.660 -1.306 -1.221 -0.2141 0.9728 -0.0887 Bcc 0.0173 9.209 3.286 3.072 0.9625 0.2256 0.1504 Baa -0.0109 -1.457 -0.520 -0.486 0.2432 0.0119 0.9699 10 C(13) Bbb -0.0053 -0.705 -0.251 -0.235 0.3961 0.9115 -0.1105 Bcc 0.0161 2.162 0.771 0.721 0.8854 -0.4111 -0.2169 Baa -0.0107 -5.721 -2.042 -1.908 0.6897 0.1963 0.6970 11 H(1) Bbb -0.0079 -4.218 -1.505 -1.407 0.1280 0.9143 -0.3842 Bcc 0.0186 9.939 3.547 3.315 0.7127 -0.3542 -0.6055 Baa -0.0057 -0.770 -0.275 -0.257 0.7761 0.6162 -0.1339 12 C(13) Bbb -0.0044 -0.597 -0.213 -0.199 0.0803 0.1140 0.9902 Bcc 0.0102 1.367 0.488 0.456 -0.6255 0.7793 -0.0390 Baa -0.0025 -1.310 -0.467 -0.437 0.6546 0.6874 -0.3147 13 H(1) Bbb -0.0022 -1.174 -0.419 -0.391 0.3313 0.1133 0.9367 Bcc 0.0047 2.483 0.886 0.828 -0.6795 0.7174 0.1535 Baa -0.0042 -2.242 -0.800 -0.748 0.7435 0.2840 -0.6054 14 H(1) Bbb -0.0039 -2.095 -0.748 -0.699 0.4145 0.5146 0.7506 Bcc 0.0081 4.338 1.548 1.447 -0.5247 0.8090 -0.2649 Baa -0.0046 -2.449 -0.874 -0.817 -0.5396 -0.3291 0.7749 15 H(1) Bbb -0.0045 -2.388 -0.852 -0.797 0.7937 0.1081 0.5986 Bcc 0.0091 4.837 1.726 1.613 -0.2807 0.9381 0.2029 Baa -0.0013 0.097 0.035 0.032 0.0206 -0.4259 0.9045 16 O(17) Bbb -0.0005 0.037 0.013 0.012 0.4229 0.8235 0.3781 Bcc 0.0018 -0.134 -0.048 -0.045 0.9059 -0.3747 -0.1971 Baa -0.0012 0.088 0.031 0.029 0.0430 0.2941 0.9548 17 O(17) Bbb -0.0007 0.048 0.017 0.016 0.3845 0.8772 -0.2875 Bcc 0.0019 -0.136 -0.048 -0.045 0.9221 -0.3795 0.0754 Baa -0.0006 -0.330 -0.118 -0.110 0.0224 0.2194 0.9754 18 H(1) Bbb -0.0006 -0.316 -0.113 -0.106 0.3206 0.9225 -0.2149 Bcc 0.0012 0.647 0.231 0.216 0.9469 -0.3176 0.0497 Baa -0.8627 62.421 22.273 20.821 -0.0347 0.8949 -0.4449 19 O(17) Bbb -0.7621 55.146 19.677 18.395 0.9010 -0.1646 -0.4014 Bcc 1.6248 -117.567 -41.951 -39.216 0.4325 0.4148 0.8005 Baa -1.5272 110.510 39.433 36.862 -0.3959 0.8850 -0.2451 20 O(17) Bbb -1.4883 107.695 38.428 35.923 0.8060 0.2069 -0.5546 Bcc 3.0156 -218.205 -77.861 -72.785 0.4401 0.4171 0.7952 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001134732 0.003917335 0.000230487 2 6 0.000673750 0.000574056 0.000407651 3 1 0.001287811 -0.000369935 0.003481399 4 1 0.003548827 0.000641723 -0.002049013 5 6 -0.001809144 0.004624271 0.000682061 6 1 -0.000405463 0.000567607 -0.003594169 7 6 -0.000586887 0.000575631 0.001058875 8 1 0.000570750 -0.000823872 0.003321801 9 1 -0.001412811 0.003270101 0.000654892 10 6 0.004649931 -0.002262750 -0.002790613 11 1 -0.000988905 0.000839631 -0.003024142 12 6 -0.000000136 -0.001058748 0.000009135 13 1 0.002854379 -0.001681022 -0.001267072 14 1 -0.000145101 -0.001407707 0.003581186 15 1 -0.003012859 -0.002430244 -0.001538162 16 8 -0.000787266 -0.000416154 -0.016248441 17 8 -0.006059294 -0.006808965 0.015860537 18 1 0.011590891 -0.001207586 -0.001427130 19 8 -0.000805878 -0.015398831 0.008177062 20 8 -0.008027861 0.018855460 -0.005526345 ------------------------------------------------------------------- Cartesian Forces: Max 0.018855460 RMS 0.005319628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021165813 RMS 0.003919028 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00313 0.00339 0.00396 0.00467 0.00505 Eigenvalues --- 0.00570 0.01142 0.03348 0.03669 0.03701 Eigenvalues --- 0.04604 0.04832 0.04923 0.05561 0.05682 Eigenvalues --- 0.05688 0.05810 0.07682 0.08090 0.08573 Eigenvalues --- 0.12401 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17067 0.17646 Eigenvalues --- 0.19156 0.20553 0.21996 0.25000 0.25000 Eigenvalues --- 0.29035 0.29217 0.29612 0.30396 0.33730 Eigenvalues --- 0.34022 0.34090 0.34093 0.34149 0.34156 Eigenvalues --- 0.34163 0.34165 0.34226 0.34276 0.34516 Eigenvalues --- 0.36643 0.39369 0.52625 0.61675 RFO step: Lambda=-3.78087854D-03 EMin= 3.12931558D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04157449 RMS(Int)= 0.00111337 Iteration 2 RMS(Cart)= 0.00098970 RMS(Int)= 0.00001572 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00001571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07080 -0.00404 0.00000 -0.01170 -0.01170 2.05911 R2 2.06867 -0.00366 0.00000 -0.01058 -0.01058 2.05809 R3 2.07068 -0.00412 0.00000 -0.01193 -0.01193 2.05875 R4 2.88744 -0.00675 0.00000 -0.02252 -0.02252 2.86492 R5 2.07787 -0.00360 0.00000 -0.01055 -0.01055 2.06732 R6 2.89931 -0.00737 0.00000 -0.02506 -0.02506 2.87425 R7 2.72420 -0.00983 0.00000 -0.02474 -0.02474 2.69946 R8 2.07174 -0.00345 0.00000 -0.01000 -0.01000 2.06175 R9 2.07178 -0.00361 0.00000 -0.01047 -0.01047 2.06131 R10 2.89553 -0.00745 0.00000 -0.02518 -0.02518 2.87034 R11 2.07056 -0.00320 0.00000 -0.00926 -0.00926 2.06129 R12 2.87180 -0.00656 0.00000 -0.02132 -0.02132 2.85048 R13 2.80594 -0.00972 0.00000 -0.02825 -0.02825 2.77768 R14 2.06468 -0.00350 0.00000 -0.01003 -0.01003 2.05466 R15 2.07052 -0.00379 0.00000 -0.01097 -0.01097 2.05956 R16 2.06950 -0.00414 0.00000 -0.01197 -0.01197 2.05753 R17 2.76388 -0.01737 0.00000 -0.04691 -0.04691 2.71696 R18 1.84006 -0.01172 0.00000 -0.02212 -0.02212 1.81794 R19 2.49639 -0.02117 0.00000 -0.03411 -0.03411 2.46228 A1 1.88662 0.00064 0.00000 0.00321 0.00320 1.88982 A2 1.88736 0.00061 0.00000 0.00486 0.00486 1.89221 A3 1.92302 -0.00060 0.00000 -0.00344 -0.00345 1.91957 A4 1.90003 0.00056 0.00000 0.00300 0.00300 1.90303 A5 1.93990 -0.00081 0.00000 -0.00555 -0.00556 1.93434 A6 1.92564 -0.00033 0.00000 -0.00164 -0.00164 1.92399 A7 1.90987 0.00033 0.00000 0.00509 0.00510 1.91497 A8 1.96794 -0.00075 0.00000 -0.00759 -0.00763 1.96031 A9 1.95493 0.00012 0.00000 -0.00328 -0.00336 1.95157 A10 1.90520 0.00020 0.00000 0.00321 0.00323 1.90843 A11 1.74010 0.00034 0.00000 0.00993 0.00994 1.75004 A12 1.97126 -0.00008 0.00000 -0.00455 -0.00461 1.96665 A13 1.91625 0.00046 0.00000 -0.00102 -0.00106 1.91519 A14 1.86694 0.00052 0.00000 0.00357 0.00359 1.87053 A15 1.99814 -0.00184 0.00000 -0.00980 -0.00982 1.98832 A16 1.87814 -0.00008 0.00000 0.00503 0.00503 1.88317 A17 1.92285 0.00044 0.00000 -0.00092 -0.00096 1.92188 A18 1.87662 0.00059 0.00000 0.00433 0.00435 1.88097 A19 1.92834 0.00032 0.00000 -0.00070 -0.00073 1.92762 A20 2.02522 -0.00142 0.00000 -0.00984 -0.00985 2.01537 A21 1.89456 0.00012 0.00000 0.00022 0.00022 1.89478 A22 1.94549 0.00036 0.00000 0.00060 0.00056 1.94605 A23 1.82966 0.00012 0.00000 0.00854 0.00854 1.83820 A24 1.82655 0.00067 0.00000 0.00339 0.00338 1.82994 A25 1.91239 -0.00064 0.00000 -0.00441 -0.00442 1.90797 A26 1.93128 -0.00075 0.00000 -0.00470 -0.00471 1.92657 A27 1.93080 -0.00028 0.00000 -0.00103 -0.00103 1.92976 A28 1.88754 0.00054 0.00000 0.00202 0.00200 1.88954 A29 1.90410 0.00051 0.00000 0.00346 0.00346 1.90756 A30 1.89698 0.00065 0.00000 0.00491 0.00491 1.90188 A31 1.89280 -0.00313 0.00000 -0.01235 -0.01235 1.88046 A32 1.74603 -0.00072 0.00000 -0.00441 -0.00441 1.74162 A33 1.96081 -0.00393 0.00000 -0.01547 -0.01547 1.94535 D1 -1.04473 0.00012 0.00000 0.00133 0.00133 -1.04339 D2 1.07917 0.00011 0.00000 0.00392 0.00391 1.08308 D3 -2.95742 -0.00053 0.00000 -0.01167 -0.01166 -2.96908 D4 -3.13565 0.00023 0.00000 0.00314 0.00314 -3.13251 D5 -1.01176 0.00022 0.00000 0.00574 0.00572 -1.00603 D6 1.23484 -0.00042 0.00000 -0.00986 -0.00985 1.22499 D7 1.03802 0.00029 0.00000 0.00413 0.00414 1.04216 D8 -3.12127 0.00028 0.00000 0.00673 0.00672 -3.11455 D9 -0.87467 -0.00036 0.00000 -0.00886 -0.00886 -0.88353 D10 1.07153 0.00000 0.00000 -0.01280 -0.01280 1.05873 D11 -0.96153 -0.00044 0.00000 -0.02021 -0.02019 -0.98172 D12 -3.03851 -0.00043 0.00000 -0.02220 -0.02218 -3.06069 D13 -3.08512 0.00006 0.00000 -0.00913 -0.00914 -3.09426 D14 1.16501 -0.00037 0.00000 -0.01653 -0.01653 1.14847 D15 -0.91197 -0.00037 0.00000 -0.01853 -0.01852 -0.93050 D16 -1.16656 0.00055 0.00000 0.00230 0.00228 -1.16428 D17 3.08357 0.00012 0.00000 -0.00510 -0.00511 3.07845 D18 1.00658 0.00012 0.00000 -0.00709 -0.00710 0.99948 D19 -1.14376 0.00032 0.00000 -0.00481 -0.00481 -1.14857 D20 3.12075 -0.00028 0.00000 -0.01464 -0.01465 3.10610 D21 1.10109 -0.00067 0.00000 -0.02204 -0.02203 1.07906 D22 0.75969 -0.00010 0.00000 0.00355 0.00355 0.76324 D23 -1.47647 0.00032 0.00000 0.01179 0.01178 -1.46468 D24 2.75690 0.00028 0.00000 0.01351 0.01350 2.77040 D25 2.92934 -0.00053 0.00000 -0.00596 -0.00595 2.92339 D26 0.69318 -0.00011 0.00000 0.00228 0.00228 0.69547 D27 -1.35664 -0.00014 0.00000 0.00400 0.00400 -1.35264 D28 -1.31184 -0.00005 0.00000 0.00204 0.00205 -1.30979 D29 2.73519 0.00037 0.00000 0.01028 0.01028 2.74548 D30 0.68537 0.00034 0.00000 0.01200 0.01200 0.69737 D31 1.08381 -0.00017 0.00000 -0.00374 -0.00373 1.08008 D32 -0.99599 0.00002 0.00000 -0.00055 -0.00055 -0.99653 D33 -3.09938 -0.00012 0.00000 -0.00293 -0.00293 -3.10231 D34 -1.14389 0.00029 0.00000 0.00529 0.00530 -1.13859 D35 3.05950 0.00048 0.00000 0.00848 0.00848 3.06798 D36 0.95610 0.00034 0.00000 0.00610 0.00610 0.96220 D37 -3.11223 -0.00037 0.00000 -0.00674 -0.00674 -3.11897 D38 1.09116 -0.00018 0.00000 -0.00355 -0.00356 1.08760 D39 -1.01224 -0.00032 0.00000 -0.00594 -0.00594 -1.01818 D40 -1.21306 -0.00040 0.00000 0.01354 0.01353 -1.19953 D41 0.84786 0.00008 0.00000 0.01729 0.01728 0.86515 D42 2.89731 0.00083 0.00000 0.02312 0.02314 2.92044 D43 2.07518 -0.00096 0.00000 -0.11353 -0.11353 1.96165 Item Value Threshold Converged? Maximum Force 0.021166 0.000450 NO RMS Force 0.003919 0.000300 NO Maximum Displacement 0.171629 0.001800 NO RMS Displacement 0.041867 0.001200 NO Predicted change in Energy=-1.942266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.671437 -2.650913 -0.216375 2 6 0 -2.116657 -1.657163 -0.177185 3 1 0 -2.374357 -1.358048 -1.192197 4 1 0 -3.026734 -1.711042 0.419260 5 6 0 -1.140816 -0.676312 0.442546 6 1 0 -0.887538 -0.998610 1.456826 7 6 0 0.134276 -0.535836 -0.374647 8 1 0 -0.106796 -0.168342 -1.373234 9 1 0 0.561616 -1.534011 -0.478895 10 6 0 1.184034 0.352921 0.269744 11 1 0 1.269713 0.131036 1.334285 12 6 0 1.020566 1.832301 0.024778 13 1 0 0.074121 2.164020 0.444750 14 1 0 1.011535 2.041254 -1.044837 15 1 0 1.834144 2.388789 0.487261 16 8 0 -1.757607 0.581584 0.721587 17 8 0 -2.118564 1.180797 -0.534516 18 1 0 -3.077260 1.142429 -0.464510 19 8 0 2.495711 0.018905 -0.303405 20 8 0 2.889253 -1.167070 0.065853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089631 0.000000 3 H 1.765736 1.089095 0.000000 4 H 1.767546 1.089445 1.773977 0.000000 5 C 2.148205 1.516048 2.158419 2.151255 0.000000 6 H 2.478750 2.148119 3.058945 2.481988 1.093978 7 C 2.785534 2.522511 2.763632 3.464590 1.520986 8 H 3.154296 2.772483 2.567101 3.757525 2.150416 9 H 2.510560 2.698026 3.026500 3.703280 2.117305 10 C 4.172894 3.890340 4.210325 4.691787 2.548354 11 H 4.335222 4.117001 4.677577 4.763400 2.694004 12 C 5.234906 4.696735 4.815066 5.393657 3.337550 13 H 5.164072 4.448342 4.591253 4.963069 3.089265 14 H 5.468191 4.921045 4.800128 5.703588 3.772278 15 H 6.179223 5.693860 5.879698 6.359353 4.271677 16 O 3.366932 2.438995 2.793765 2.637844 1.428495 17 O 3.870806 2.860367 2.635092 3.177608 2.315058 18 H 4.053067 2.973723 2.697404 2.987624 2.807202 19 O 4.949810 4.909081 5.138435 5.832012 3.776784 20 O 4.804303 5.035712 5.415233 5.951445 4.077278 6 7 8 9 10 6 H 0.000000 7 C 2.147687 0.000000 8 H 3.050925 1.091029 0.000000 9 H 2.476635 1.090799 1.763993 0.000000 10 C 2.743577 1.518921 2.153448 2.123294 0.000000 11 H 2.438206 2.157402 3.052059 2.561524 1.090789 12 C 3.702119 2.559907 2.688486 3.434586 1.508408 13 H 3.457067 2.822101 2.962720 3.842682 2.131341 14 H 4.370991 2.803592 2.498164 3.647634 2.146706 15 H 4.452200 3.490826 3.710473 4.235699 2.148188 16 O 1.947975 2.455520 2.770531 3.360907 2.984912 17 O 3.198544 2.836842 2.563364 3.815317 3.498481 18 H 3.615309 3.624723 3.371581 4.517185 4.395575 19 O 3.947167 2.426765 2.820042 2.486577 1.469885 20 O 4.028316 2.860488 3.470553 2.418530 2.293407 11 12 13 14 15 11 H 0.000000 12 C 2.161293 0.000000 13 H 2.520663 1.087277 0.000000 14 H 3.061994 1.089871 1.764280 0.000000 15 H 2.476587 1.088797 1.774827 1.773356 0.000000 16 O 3.121387 3.125393 2.436384 3.594306 4.027601 17 O 4.009344 3.254444 2.594910 3.286082 4.257602 18 H 4.811939 4.184197 3.435346 4.226453 5.155693 19 O 2.048822 2.360543 3.320445 2.615798 2.584410 20 O 2.432469 3.534106 4.377749 3.879793 3.732957 16 17 18 19 20 16 O 0.000000 17 O 1.437756 0.000000 18 H 1.860876 0.962014 0.000000 19 O 4.411114 4.763921 5.687378 0.000000 20 O 5.008101 5.563376 6.419840 1.302982 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.677780 -2.651995 -0.215620 2 6 0 -2.121264 -1.657260 -0.182158 3 1 0 -2.373623 -1.361377 -1.199456 4 1 0 -3.034231 -1.707214 0.410198 5 6 0 -1.146452 -0.676008 0.438560 6 1 0 -0.898557 -0.995069 1.455190 7 6 0 0.132727 -0.540964 -0.373142 8 1 0 -0.102950 -0.176675 -1.374188 9 1 0 0.558628 -1.540330 -0.471730 10 6 0 1.181161 0.348143 0.272919 11 1 0 1.261418 0.129999 1.338655 12 6 0 1.021694 1.826925 0.021779 13 1 0 0.073930 2.161987 0.436083 14 1 0 1.018083 2.031971 -1.048624 15 1 0 1.834165 2.383549 0.486040 16 8 0 -1.762121 0.584077 0.710098 17 8 0 -2.116027 1.179369 -0.549871 18 1 0 -3.075113 1.143089 -0.484229 19 8 0 2.494866 0.009523 -0.292836 20 8 0 2.884386 -1.175838 0.082601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6203644 0.9769104 0.7752092 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 499.9179851159 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 = 499.9056676794 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000648 0.000705 0.001996 Ang= 0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.865528060 A.U. after 16 cycles NFock= 16 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000313789 0.000035239 -0.000214326 2 6 -0.000397827 -0.000914862 0.000448775 3 1 0.000084842 -0.000267784 -0.000159248 4 1 -0.000236789 -0.000312228 -0.000066141 5 6 -0.000298446 0.001206453 0.001980671 6 1 0.000395265 -0.000810945 -0.000324678 7 6 0.000157562 -0.000615051 0.000189484 8 1 0.000115136 -0.000233845 0.000004386 9 1 -0.000136207 0.000141392 0.000021002 10 6 0.003203735 0.000562761 -0.002653271 11 1 -0.000008364 0.000050089 0.000232616 12 6 -0.000723404 0.000998807 0.000652040 13 1 0.000705239 0.000498036 -0.000176154 14 1 -0.000052666 0.000067397 0.000011754 15 1 -0.000049506 0.000215374 -0.000066094 16 8 0.000183122 0.000634738 -0.005998884 17 8 -0.002199497 -0.000868801 0.006513511 18 1 0.000110155 0.001170465 -0.002218316 19 8 -0.001198457 -0.004924280 0.003769168 20 8 0.000659895 0.003367045 -0.001946293 ------------------------------------------------------------------- Cartesian Forces: Max 0.006513511 RMS 0.001708772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006727746 RMS 0.001260832 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.79D-03 DEPred=-1.94D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9841D-01 Trust test= 9.24D-01 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00341 0.00396 0.00481 0.00506 Eigenvalues --- 0.00572 0.01151 0.03431 0.03759 0.03847 Eigenvalues --- 0.04572 0.04857 0.04997 0.05607 0.05707 Eigenvalues --- 0.05715 0.05858 0.07629 0.07986 0.08471 Eigenvalues --- 0.12323 0.15693 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16163 0.16968 0.17390 Eigenvalues --- 0.19197 0.20434 0.22008 0.23924 0.25050 Eigenvalues --- 0.29109 0.29424 0.30056 0.31065 0.33742 Eigenvalues --- 0.34014 0.34090 0.34099 0.34145 0.34159 Eigenvalues --- 0.34163 0.34213 0.34265 0.34462 0.35243 Eigenvalues --- 0.36336 0.41543 0.52487 0.58659 RFO step: Lambda=-7.10881418D-04 EMin= 3.15317713D-03 Quartic linear search produced a step of -0.06278. Iteration 1 RMS(Cart)= 0.04212300 RMS(Int)= 0.00039543 Iteration 2 RMS(Cart)= 0.00069380 RMS(Int)= 0.00001927 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00015 0.00073 -0.00348 -0.00275 2.05636 R2 2.05809 0.00005 0.00066 -0.00262 -0.00196 2.05613 R3 2.05875 0.00018 0.00075 -0.00264 -0.00189 2.05686 R4 2.86492 0.00150 0.00141 -0.00118 0.00023 2.86515 R5 2.06732 0.00003 0.00066 -0.00268 -0.00202 2.06530 R6 2.87425 0.00224 0.00157 0.00063 0.00221 2.87645 R7 2.69946 0.00131 0.00155 -0.00335 -0.00179 2.69767 R8 2.06175 -0.00011 0.00063 -0.00292 -0.00229 2.05946 R9 2.06131 -0.00018 0.00066 -0.00325 -0.00259 2.05872 R10 2.87034 0.00216 0.00158 0.00033 0.00191 2.87226 R11 2.06129 0.00022 0.00058 -0.00184 -0.00125 2.06004 R12 2.85048 0.00169 0.00134 -0.00038 0.00096 2.85143 R13 2.77768 -0.00084 0.00177 -0.00970 -0.00793 2.76975 R14 2.05466 -0.00053 0.00063 -0.00406 -0.00343 2.05122 R15 2.05956 0.00000 0.00069 -0.00287 -0.00218 2.05738 R16 2.05753 0.00004 0.00075 -0.00301 -0.00226 2.05527 R17 2.71696 -0.00310 0.00295 -0.02021 -0.01727 2.69970 R18 1.81794 -0.00032 0.00139 -0.00635 -0.00496 1.81299 R19 2.46228 -0.00342 0.00214 -0.01410 -0.01196 2.45032 A1 1.88982 -0.00036 -0.00020 -0.00241 -0.00261 1.88721 A2 1.89221 -0.00036 -0.00030 -0.00053 -0.00084 1.89138 A3 1.91957 0.00033 0.00022 0.00056 0.00077 1.92034 A4 1.90303 -0.00017 -0.00019 0.00069 0.00050 1.90353 A5 1.93434 0.00009 0.00035 -0.00107 -0.00072 1.93362 A6 1.92399 0.00043 0.00010 0.00269 0.00279 1.92678 A7 1.91497 -0.00004 -0.00032 -0.00761 -0.00799 1.90698 A8 1.96031 -0.00021 0.00048 -0.00194 -0.00153 1.95878 A9 1.95157 -0.00083 0.00021 -0.00029 -0.00010 1.95147 A10 1.90843 -0.00066 -0.00020 -0.00931 -0.00957 1.89886 A11 1.75004 0.00012 -0.00062 0.00596 0.00538 1.75542 A12 1.96665 0.00162 0.00029 0.01298 0.01328 1.97993 A13 1.91519 -0.00060 0.00007 0.00260 0.00260 1.91779 A14 1.87053 -0.00099 -0.00023 -0.00763 -0.00783 1.86270 A15 1.98832 0.00264 0.00062 0.01014 0.01073 1.99904 A16 1.88317 0.00033 -0.00032 -0.00219 -0.00250 1.88067 A17 1.92188 -0.00063 0.00006 0.00244 0.00243 1.92432 A18 1.88097 -0.00086 -0.00027 -0.00646 -0.00670 1.87427 A19 1.92762 -0.00026 0.00005 -0.00283 -0.00278 1.92483 A20 2.01537 0.00072 0.00062 0.00297 0.00357 2.01894 A21 1.89478 0.00005 -0.00001 0.00287 0.00283 1.89762 A22 1.94605 -0.00031 -0.00003 -0.00321 -0.00324 1.94281 A23 1.83820 -0.00015 -0.00054 -0.00268 -0.00321 1.83499 A24 1.82994 -0.00011 -0.00021 0.00294 0.00271 1.83265 A25 1.90797 0.00091 0.00028 0.00459 0.00487 1.91284 A26 1.92657 -0.00007 0.00030 -0.00171 -0.00141 1.92516 A27 1.92976 0.00013 0.00006 0.00003 0.00009 1.92986 A28 1.88954 -0.00031 -0.00013 -0.00044 -0.00057 1.88897 A29 1.90756 -0.00053 -0.00022 -0.00215 -0.00237 1.90519 A30 1.90188 -0.00014 -0.00031 -0.00036 -0.00067 1.90121 A31 1.88046 0.00673 0.00078 0.02193 0.02270 1.90316 A32 1.74162 0.00452 0.00028 0.02523 0.02551 1.76713 A33 1.94535 0.00485 0.00097 0.01409 0.01506 1.96040 D1 -1.04339 0.00018 -0.00008 0.00869 0.00860 -1.03479 D2 1.08308 -0.00084 -0.00025 -0.00986 -0.01010 1.07299 D3 -2.96908 0.00050 0.00073 0.00595 0.00667 -2.96241 D4 -3.13251 0.00035 -0.00020 0.01201 0.01181 -3.12070 D5 -1.00603 -0.00066 -0.00036 -0.00654 -0.00689 -1.01292 D6 1.22499 0.00067 0.00062 0.00927 0.00988 1.23487 D7 1.04216 0.00022 -0.00026 0.01007 0.00980 1.05196 D8 -3.11455 -0.00080 -0.00042 -0.00849 -0.00889 -3.12344 D9 -0.88353 0.00054 0.00056 0.00732 0.00787 -0.87566 D10 1.05873 -0.00001 0.00080 0.02917 0.02996 1.08869 D11 -0.98172 0.00046 0.00127 0.03466 0.03592 -0.94580 D12 -3.06069 0.00063 0.00139 0.04182 0.04322 -3.01747 D13 -3.09426 -0.00067 0.00057 0.01163 0.01222 -3.08204 D14 1.14847 -0.00019 0.00104 0.01712 0.01818 1.16665 D15 -0.93050 -0.00003 0.00116 0.02428 0.02548 -0.90501 D16 -1.16428 -0.00005 -0.00014 0.02035 0.02017 -1.14411 D17 3.07845 0.00043 0.00032 0.02584 0.02613 3.10458 D18 0.99948 0.00059 0.00045 0.03300 0.03344 1.03292 D19 -1.14857 0.00012 0.00030 0.01761 0.01789 -1.13068 D20 3.10610 0.00043 0.00092 0.02328 0.02423 3.13034 D21 1.07906 0.00047 0.00138 0.02547 0.02684 1.10590 D22 0.76324 -0.00035 -0.00022 -0.03542 -0.03566 0.72757 D23 -1.46468 -0.00030 -0.00074 -0.03093 -0.03168 -1.49636 D24 2.77040 -0.00064 -0.00085 -0.03855 -0.03942 2.73098 D25 2.92339 0.00032 0.00037 -0.02262 -0.02224 2.90115 D26 0.69547 0.00037 -0.00014 -0.01812 -0.01825 0.67722 D27 -1.35264 0.00003 -0.00025 -0.02575 -0.02599 -1.37863 D28 -1.30979 -0.00013 -0.00013 -0.02764 -0.02777 -1.33756 D29 2.74548 -0.00007 -0.00065 -0.02314 -0.02378 2.72170 D30 0.69737 -0.00042 -0.00075 -0.03077 -0.03152 0.66585 D31 1.08008 -0.00003 0.00023 0.00756 0.00779 1.08786 D32 -0.99653 -0.00016 0.00003 0.00630 0.00633 -0.99021 D33 -3.10231 -0.00002 0.00018 0.00785 0.00803 -3.09428 D34 -1.13859 0.00000 -0.00033 0.01186 0.01153 -1.12706 D35 3.06798 -0.00014 -0.00053 0.01060 0.01007 3.07805 D36 0.96220 0.00000 -0.00038 0.01216 0.01178 0.97398 D37 -3.11897 0.00037 0.00042 0.01488 0.01530 -3.10367 D38 1.08760 0.00024 0.00022 0.01362 0.01384 1.10145 D39 -1.01818 0.00037 0.00037 0.01517 0.01555 -1.00263 D40 -1.19953 0.00033 -0.00085 0.00033 -0.00051 -1.20004 D41 0.86515 -0.00003 -0.00108 -0.00298 -0.00406 0.86109 D42 2.92044 -0.00049 -0.00145 -0.00647 -0.00793 2.91252 D43 1.96165 0.00018 0.00713 -0.01036 -0.00323 1.95842 Item Value Threshold Converged? Maximum Force 0.006728 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.180752 0.001800 NO RMS Displacement 0.041919 0.001200 NO Predicted change in Energy=-3.735701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.636899 -2.652948 -0.212780 2 6 0 -2.104143 -1.670775 -0.178863 3 1 0 -2.367509 -1.385863 -1.195393 4 1 0 -3.012349 -1.743388 0.416620 5 6 0 -1.150575 -0.662966 0.432535 6 1 0 -0.886295 -0.983823 1.443306 7 6 0 0.125634 -0.509532 -0.382756 8 1 0 -0.112776 -0.131698 -1.376791 9 1 0 0.545493 -1.508085 -0.498782 10 6 0 1.190254 0.357978 0.268555 11 1 0 1.256175 0.139006 1.334426 12 6 0 1.067198 1.841169 0.019916 13 1 0 0.132069 2.203586 0.435141 14 1 0 1.067254 2.046257 -1.049312 15 1 0 1.893914 2.376000 0.481834 16 8 0 -1.798281 0.578003 0.712460 17 8 0 -2.214214 1.174509 -0.517228 18 1 0 -3.168713 1.115949 -0.440207 19 8 0 2.498402 -0.011396 -0.279674 20 8 0 2.872563 -1.195295 0.094083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088178 0.000000 3 H 1.762051 1.088058 0.000000 4 H 1.765024 1.088445 1.772633 0.000000 5 C 2.147783 1.516172 2.157234 2.152619 0.000000 6 H 2.468199 2.141609 3.052600 2.480147 1.092910 7 C 2.780224 2.522293 2.764797 3.465305 1.522153 8 H 3.167740 2.787352 2.586438 3.771126 2.152425 9 H 2.480997 2.673834 2.997631 3.681246 2.111451 10 C 4.158143 3.894749 4.223956 4.701014 2.559042 11 H 4.307984 4.105738 4.675072 4.754584 2.692399 12 C 5.250083 4.736102 4.867024 5.445101 3.370380 13 H 5.209124 4.515342 4.668049 5.046415 3.140430 14 H 5.485869 4.963040 4.857817 5.757910 3.801910 15 H 6.183806 5.726899 5.926588 6.406639 4.301937 16 O 3.364693 2.438240 2.796551 2.636349 1.427545 17 O 3.882706 2.867446 2.653095 3.165946 2.325874 18 H 4.074649 2.994569 2.733367 2.989048 2.828267 19 O 4.907443 4.893580 5.138560 5.818334 3.774496 20 O 4.749123 5.006814 5.399762 5.919175 4.072293 6 7 8 9 10 6 H 0.000000 7 C 2.140900 0.000000 8 H 3.045881 1.089818 0.000000 9 H 2.469124 1.089427 1.760301 0.000000 10 C 2.737247 1.519932 2.155187 2.118186 0.000000 11 H 2.421316 2.155791 3.049262 2.564883 1.090126 12 C 3.717896 2.564075 2.689857 3.429099 1.508914 13 H 3.494715 2.833726 2.965906 3.849627 2.133957 14 H 4.383022 2.804105 2.498640 3.634372 2.145271 15 H 4.465691 3.492940 3.710774 4.226815 2.147799 16 O 1.950681 2.466511 2.776612 3.363353 3.029323 17 O 3.203975 2.885995 2.619364 3.848718 3.588116 18 H 3.628512 3.673991 3.431118 4.548001 4.480788 19 O 3.920516 2.426684 2.834852 2.470211 1.465689 20 O 3.999267 2.871109 3.493845 2.421690 2.296358 11 12 13 14 15 11 H 0.000000 12 C 2.158937 0.000000 13 H 2.516906 1.085460 0.000000 14 H 3.058677 1.088719 1.761512 0.000000 15 H 2.477452 1.087600 1.770877 1.771018 0.000000 16 O 3.147897 3.207206 2.538833 3.670272 4.113184 17 O 4.067491 3.391257 2.733322 3.436727 4.395273 18 H 4.866557 4.322106 3.583902 4.379487 5.297932 19 O 2.042319 2.360105 3.319132 2.621919 2.577782 20 O 2.435471 3.533406 4.379386 3.882544 3.723205 16 17 18 19 20 16 O 0.000000 17 O 1.428619 0.000000 18 H 1.869789 0.959391 0.000000 19 O 4.448956 4.865342 5.780387 0.000000 20 O 5.034259 5.644907 6.490326 1.296653 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.617914 -2.659455 -0.209437 2 6 0 -2.088867 -1.678948 -0.178782 3 1 0 -2.353162 -1.398346 -1.196270 4 1 0 -2.996878 -1.753049 0.416815 5 6 0 -1.139199 -0.665558 0.429453 6 1 0 -0.873854 -0.982120 1.441299 7 6 0 0.136538 -0.509964 -0.386166 8 1 0 -0.103154 -0.136273 -1.381458 9 1 0 0.560181 -1.507296 -0.498883 10 6 0 1.197781 0.363678 0.262454 11 1 0 1.264376 0.148430 1.329041 12 6 0 1.069162 1.845576 0.008967 13 1 0 0.132612 2.205810 0.422887 14 1 0 1.068597 2.047178 -1.060923 15 1 0 1.893786 2.385027 0.469249 16 8 0 -1.791626 0.573861 0.705248 17 8 0 -2.209633 1.164782 -0.526431 18 1 0 -3.163915 1.102869 -0.449345 19 8 0 2.507394 -0.002537 -0.284397 20 8 0 2.885969 -1.183791 0.093264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6140460 0.9604904 0.7627252 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.2244019180 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.2121500778 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000468 -0.000969 -0.002326 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865720198 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000178893 -0.000801469 -0.000078604 2 6 -0.000075213 -0.000247596 -0.000378673 3 1 -0.000362879 0.000045692 -0.000862692 4 1 -0.000679995 -0.000057923 0.000359065 5 6 -0.000471434 0.000215905 0.000499683 6 1 -0.000028474 0.000210661 0.000753002 7 6 -0.000375954 0.000156652 0.000027072 8 1 -0.000251475 0.000345419 -0.000840117 9 1 0.000231818 -0.000817118 -0.000268434 10 6 0.000725447 -0.000131129 -0.000171422 11 1 -0.000261104 -0.000072966 0.000928701 12 6 -0.000184473 -0.000366140 -0.000245160 13 1 -0.001243786 0.000217915 0.000485797 14 1 0.000008783 0.000347217 -0.000796655 15 1 0.000519910 0.000575086 0.000326691 16 8 0.000694384 0.000977926 0.000187124 17 8 0.003228159 -0.000071463 0.000034759 18 1 -0.002302982 -0.000455157 0.000223177 19 8 0.000082675 0.001495838 -0.000546171 20 8 0.000567701 -0.001567351 0.000362856 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228159 RMS 0.000744850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002336719 RMS 0.000688817 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.92D-04 DEPred=-3.74D-04 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.3822D-01 4.3905D-01 Trust test= 5.14D-01 RLast= 1.46D-01 DXMaxT set to 4.98D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00379 0.00396 0.00468 0.00514 Eigenvalues --- 0.00572 0.01209 0.03448 0.03630 0.03985 Eigenvalues --- 0.04734 0.04852 0.05036 0.05600 0.05703 Eigenvalues --- 0.05718 0.05835 0.07584 0.08002 0.08573 Eigenvalues --- 0.12399 0.14595 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16050 0.17048 0.18241 Eigenvalues --- 0.19227 0.20595 0.22168 0.24495 0.26596 Eigenvalues --- 0.29142 0.29542 0.30024 0.30428 0.33743 Eigenvalues --- 0.34078 0.34092 0.34134 0.34148 0.34163 Eigenvalues --- 0.34196 0.34213 0.34273 0.34481 0.35944 Eigenvalues --- 0.36661 0.41558 0.53998 0.59030 RFO step: Lambda=-1.62201934D-04 EMin= 3.23522327D-03 Quartic linear search produced a step of -0.32065. Iteration 1 RMS(Cart)= 0.03592237 RMS(Int)= 0.00040834 Iteration 2 RMS(Cart)= 0.00061814 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05636 0.00080 0.00088 0.00032 0.00120 2.05755 R2 2.05613 0.00091 0.00063 0.00091 0.00154 2.05767 R3 2.05686 0.00077 0.00061 0.00073 0.00134 2.05820 R4 2.86515 0.00168 -0.00008 0.00441 0.00433 2.86948 R5 2.06530 0.00063 0.00065 0.00037 0.00102 2.06632 R6 2.87645 0.00026 -0.00071 0.00244 0.00173 2.87818 R7 2.69767 -0.00025 0.00058 -0.00079 -0.00022 2.69745 R8 2.05946 0.00094 0.00073 0.00080 0.00153 2.06099 R9 2.05872 0.00087 0.00083 0.00050 0.00133 2.06005 R10 2.87226 0.00058 -0.00061 0.00298 0.00237 2.87462 R11 2.06004 0.00091 0.00040 0.00128 0.00168 2.06172 R12 2.85143 0.00087 -0.00031 0.00293 0.00262 2.85406 R13 2.76975 0.00067 0.00254 -0.00237 0.00017 2.76992 R14 2.05122 0.00133 0.00110 0.00088 0.00198 2.05320 R15 2.05738 0.00085 0.00070 0.00070 0.00140 2.05878 R16 2.05527 0.00082 0.00073 0.00062 0.00134 2.05661 R17 2.69970 -0.00071 0.00554 -0.00960 -0.00406 2.69564 R18 1.81299 0.00234 0.00159 0.00072 0.00231 1.81530 R19 2.45032 0.00170 0.00383 -0.00394 -0.00010 2.45022 A1 1.88721 -0.00021 0.00084 -0.00209 -0.00125 1.88596 A2 1.89138 -0.00012 0.00027 -0.00119 -0.00093 1.89045 A3 1.92034 0.00022 -0.00025 0.00149 0.00124 1.92158 A4 1.90353 -0.00017 -0.00016 -0.00065 -0.00081 1.90272 A5 1.93362 0.00030 0.00023 0.00102 0.00125 1.93488 A6 1.92678 -0.00003 -0.00089 0.00129 0.00039 1.92717 A7 1.90698 -0.00021 0.00256 -0.00103 0.00154 1.90852 A8 1.95878 0.00034 0.00049 0.00036 0.00087 1.95966 A9 1.95147 0.00122 0.00003 0.00284 0.00288 1.95435 A10 1.89886 0.00053 0.00307 -0.00111 0.00197 1.90083 A11 1.75542 -0.00009 -0.00172 0.00035 -0.00139 1.75403 A12 1.97993 -0.00181 -0.00426 -0.00158 -0.00584 1.97409 A13 1.91779 0.00037 -0.00083 -0.00182 -0.00264 1.91515 A14 1.86270 0.00068 0.00251 0.00135 0.00385 1.86655 A15 1.99904 -0.00183 -0.00344 0.00008 -0.00336 1.99568 A16 1.88067 -0.00032 0.00080 -0.00066 0.00015 1.88083 A17 1.92432 0.00033 -0.00078 -0.00187 -0.00264 1.92167 A18 1.87427 0.00085 0.00215 0.00311 0.00525 1.87952 A19 1.92483 0.00027 0.00089 -0.00269 -0.00182 1.92301 A20 2.01894 -0.00143 -0.00115 -0.00346 -0.00462 2.01432 A21 1.89762 0.00068 -0.00091 0.00541 0.00451 1.90212 A22 1.94281 0.00029 0.00104 -0.00345 -0.00243 1.94038 A23 1.83499 -0.00015 0.00103 0.00117 0.00220 1.83718 A24 1.83265 0.00048 -0.00087 0.00420 0.00335 1.83599 A25 1.91284 -0.00044 -0.00156 0.00066 -0.00090 1.91195 A26 1.92516 0.00028 0.00045 0.00061 0.00106 1.92621 A27 1.92986 0.00031 -0.00003 0.00158 0.00155 1.93141 A28 1.88897 0.00000 0.00018 -0.00081 -0.00063 1.88835 A29 1.90519 0.00004 0.00076 -0.00143 -0.00066 1.90453 A30 1.90121 -0.00020 0.00022 -0.00070 -0.00048 1.90073 A31 1.90316 -0.00166 -0.00728 0.00843 0.00115 1.90432 A32 1.76713 -0.00031 -0.00818 0.01283 0.00465 1.77178 A33 1.96040 0.00032 -0.00483 0.00950 0.00467 1.96507 D1 -1.03479 -0.00006 -0.00276 0.00435 0.00160 -1.03319 D2 1.07299 0.00068 0.00324 0.00248 0.00572 1.07870 D3 -2.96241 -0.00048 -0.00214 0.00303 0.00089 -2.96152 D4 -3.12070 -0.00012 -0.00379 0.00534 0.00156 -3.11914 D5 -1.01292 0.00062 0.00221 0.00347 0.00568 -1.00725 D6 1.23487 -0.00054 -0.00317 0.00401 0.00085 1.23571 D7 1.05196 -0.00009 -0.00314 0.00463 0.00149 1.05345 D8 -3.12344 0.00065 0.00285 0.00275 0.00560 -3.11784 D9 -0.87566 -0.00051 -0.00252 0.00330 0.00078 -0.87488 D10 1.08869 0.00013 -0.00961 -0.02366 -0.03326 1.05543 D11 -0.94580 -0.00007 -0.01152 -0.02269 -0.03421 -0.98001 D12 -3.01747 -0.00051 -0.01386 -0.02755 -0.04141 -3.05888 D13 -3.08204 0.00044 -0.00392 -0.02548 -0.02941 -3.11145 D14 1.16665 0.00025 -0.00583 -0.02451 -0.03035 1.13630 D15 -0.90501 -0.00020 -0.00817 -0.02937 -0.03755 -0.94257 D16 -1.14411 -0.00031 -0.00647 -0.02656 -0.03302 -1.17713 D17 3.10458 -0.00051 -0.00838 -0.02559 -0.03396 3.07062 D18 1.03292 -0.00095 -0.01072 -0.03045 -0.04116 0.99175 D19 -1.13068 -0.00034 -0.00574 -0.01169 -0.01741 -1.14810 D20 3.13034 -0.00055 -0.00777 -0.01183 -0.01960 3.11073 D21 1.10590 -0.00036 -0.00861 -0.01007 -0.01868 1.08722 D22 0.72757 0.00017 0.01144 0.01326 0.02470 0.75227 D23 -1.49636 0.00072 0.01016 0.02331 0.03346 -1.46290 D24 2.73098 0.00052 0.01264 0.01624 0.02888 2.75986 D25 2.90115 -0.00046 0.00713 0.00938 0.01652 2.91767 D26 0.67722 0.00009 0.00585 0.01944 0.02528 0.70250 D27 -1.37863 -0.00011 0.00833 0.01237 0.02070 -1.35793 D28 -1.33756 -0.00016 0.00890 0.00938 0.01828 -1.31927 D29 2.72170 0.00038 0.00763 0.01943 0.02705 2.74875 D30 0.66585 0.00019 0.01011 0.01236 0.02247 0.68832 D31 1.08786 -0.00037 -0.00250 -0.00558 -0.00807 1.07980 D32 -0.99021 -0.00027 -0.00203 -0.00536 -0.00739 -0.99759 D33 -3.09428 -0.00041 -0.00258 -0.00592 -0.00849 -3.10277 D34 -1.12706 0.00020 -0.00370 0.00420 0.00050 -1.12656 D35 3.07805 0.00030 -0.00323 0.00441 0.00118 3.07923 D36 0.97398 0.00016 -0.00378 0.00386 0.00008 0.97405 D37 -3.10367 -0.00001 -0.00491 0.00215 -0.00276 -3.10642 D38 1.10145 0.00009 -0.00444 0.00236 -0.00208 1.09937 D39 -1.00263 -0.00005 -0.00499 0.00181 -0.00318 -1.00580 D40 -1.20004 -0.00048 0.00016 0.00399 0.00415 -1.19589 D41 0.86109 0.00009 0.00130 0.00411 0.00542 0.86650 D42 2.91252 0.00056 0.00254 0.00262 0.00515 2.91767 D43 1.95842 -0.00047 0.00104 -0.05979 -0.05876 1.89966 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.134975 0.001800 NO RMS Displacement 0.036112 0.001200 NO Predicted change in Energy=-1.261756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.673579 -2.651184 -0.222744 2 6 0 -2.119263 -1.658565 -0.182956 3 1 0 -2.373698 -1.361841 -1.199255 4 1 0 -3.031781 -1.716584 0.408817 5 6 0 -1.145530 -0.673969 0.440060 6 1 0 -0.889555 -1.007144 1.449565 7 6 0 0.134657 -0.534838 -0.373266 8 1 0 -0.102694 -0.173344 -1.374493 9 1 0 0.558374 -1.534358 -0.472308 10 6 0 1.190711 0.353539 0.266688 11 1 0 1.266092 0.139651 1.333872 12 6 0 1.029815 1.834360 0.017099 13 1 0 0.086782 2.173406 0.436903 14 1 0 1.019222 2.039537 -1.052812 15 1 0 1.844759 2.391726 0.474949 16 8 0 -1.764663 0.579332 0.728968 17 8 0 -2.142789 1.206583 -0.495121 18 1 0 -3.099496 1.125593 -0.464570 19 8 0 2.502908 0.010586 -0.289217 20 8 0 2.906929 -1.165801 0.076911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088811 0.000000 3 H 1.762426 1.088874 0.000000 4 H 1.765520 1.089151 1.773362 0.000000 5 C 2.151168 1.518464 2.160768 2.155450 0.000000 6 H 2.472686 2.145146 3.056916 2.485074 1.093448 7 C 2.787704 2.525695 2.767316 3.469079 1.523068 8 H 3.151808 2.773480 2.569181 3.760496 2.151913 9 H 2.508226 2.696088 3.025766 3.701189 2.115650 10 C 4.179959 3.899573 4.218593 4.704790 2.558095 11 H 4.342060 4.122497 4.681803 4.772112 2.697555 12 C 5.242706 4.707148 4.824844 5.409179 3.347049 13 H 5.177902 4.464847 4.607488 4.985804 3.102603 14 H 5.472025 4.927748 4.806530 5.714494 3.778615 15 H 6.188410 5.705363 5.889618 6.376772 4.282701 16 O 3.369019 2.442444 2.803055 2.641839 1.427430 17 O 3.895730 2.882199 2.673186 3.186270 2.324987 18 H 4.044225 2.965080 2.693300 2.974115 2.806200 19 O 4.953028 4.915468 5.147137 5.839791 3.783063 20 O 4.824647 5.056971 5.436181 5.973425 4.098317 6 7 8 9 10 6 H 0.000000 7 C 2.143547 0.000000 8 H 3.047896 1.090628 0.000000 9 H 2.463341 1.090130 1.761620 0.000000 10 C 2.752846 1.521185 2.154989 2.123704 0.000000 11 H 2.444451 2.156247 3.050701 2.562315 1.091014 12 C 3.716192 2.562576 2.692579 3.436573 1.510302 13 H 3.477731 2.827234 2.970571 3.846631 2.135309 14 H 4.380364 2.805646 2.501804 3.649944 2.147808 15 H 4.469750 3.494094 3.713838 4.238657 2.150665 16 O 1.949867 2.462461 2.784459 3.362626 2.999820 17 O 3.202028 2.869522 2.615240 3.848318 3.524238 18 H 3.618883 3.636635 3.390578 4.522765 4.420031 19 O 3.945624 2.431700 2.828572 2.490299 1.465779 20 O 4.040129 2.878588 3.485596 2.439916 2.299960 11 12 13 14 15 11 H 0.000000 12 C 2.159110 0.000000 13 H 2.516243 1.086508 0.000000 14 H 3.060518 1.089458 1.762560 0.000000 15 H 2.478799 1.088309 1.771890 1.771892 0.000000 16 O 3.121651 3.144990 2.460533 3.613442 4.046879 17 O 4.012982 3.274430 2.602768 3.317099 4.271550 18 H 4.823363 4.217294 3.473173 4.259714 5.189552 19 O 2.044698 2.364314 3.323057 2.626984 2.585911 20 O 2.444688 3.539506 4.385559 3.887661 3.733984 16 17 18 19 20 16 O 0.000000 17 O 1.426470 0.000000 18 H 1.872088 0.960615 0.000000 19 O 4.424064 4.801594 5.714973 0.000000 20 O 5.029359 5.608483 6.451421 1.296599 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.669560 -2.661157 -0.222299 2 6 0 -2.117341 -1.669188 -0.190719 3 1 0 -2.367110 -1.379013 -1.210063 4 1 0 -3.032781 -1.725458 0.396695 5 6 0 -1.148715 -0.679009 0.431407 6 1 0 -0.897302 -1.005671 1.444182 7 6 0 0.135374 -0.542233 -0.376148 8 1 0 -0.097513 -0.187167 -1.380718 9 1 0 0.561507 -1.541498 -0.467052 10 6 0 1.186417 0.351990 0.263913 11 1 0 1.256714 0.144605 1.332726 12 6 0 1.023974 1.830983 0.004677 13 1 0 0.078145 2.170687 0.417604 14 1 0 1.018495 2.029768 -1.066479 15 1 0 1.835482 2.392648 0.463375 16 8 0 -1.771725 0.574783 0.709655 17 8 0 -2.144744 1.194000 -0.520078 18 1 0 -3.101439 1.111333 -0.493959 19 8 0 2.502112 0.008287 -0.283191 20 8 0 2.906495 -1.165112 0.092015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6169128 0.9682261 0.7678817 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 499.0549268206 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 = 499.0426082837 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000676 0.000731 0.000725 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865806377 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000170553 -0.000323841 -0.000067248 2 6 0.000118840 0.000371152 0.000001802 3 1 -0.000126659 0.000058188 -0.000475024 4 1 -0.000247112 0.000006099 0.000236034 5 6 0.000270301 -0.000134594 0.000230569 6 1 -0.000061295 0.000086448 0.000293642 7 6 0.000039642 0.000046108 -0.000415627 8 1 0.000028835 0.000133903 -0.000397785 9 1 0.000179454 -0.000391322 -0.000086862 10 6 -0.000054611 -0.000259092 0.000698935 11 1 -0.000055202 -0.000110522 0.000410769 12 6 0.000265264 -0.000097179 -0.000241363 13 1 0.000046950 0.000034533 0.000115521 14 1 0.000000719 0.000149877 -0.000335640 15 1 0.000346463 0.000146789 0.000110165 16 8 -0.000577514 0.000065753 0.000714580 17 8 0.001307646 -0.000064144 -0.000668279 18 1 -0.001263133 -0.000235043 0.000254874 19 8 -0.000342230 0.002029632 -0.001060545 20 8 -0.000046912 -0.001512744 0.000681483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029632 RMS 0.000507736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549240 RMS 0.000393397 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.62D-05 DEPred=-1.26D-04 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.3822D-01 4.4298D-01 Trust test= 6.83D-01 RLast= 1.48D-01 DXMaxT set to 4.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00326 0.00394 0.00411 0.00454 0.00532 Eigenvalues --- 0.00570 0.01280 0.03538 0.03907 0.04179 Eigenvalues --- 0.04746 0.04865 0.05011 0.05590 0.05693 Eigenvalues --- 0.05705 0.05847 0.07643 0.07959 0.08552 Eigenvalues --- 0.12356 0.15319 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16013 0.16119 0.17041 0.18279 Eigenvalues --- 0.20231 0.20927 0.24224 0.25353 0.27004 Eigenvalues --- 0.29002 0.29161 0.30262 0.30548 0.33738 Eigenvalues --- 0.34082 0.34096 0.34138 0.34159 0.34163 Eigenvalues --- 0.34210 0.34252 0.34409 0.34784 0.35582 Eigenvalues --- 0.35861 0.41311 0.53198 0.60001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.74463532D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71458 0.28542 Iteration 1 RMS(Cart)= 0.01580677 RMS(Int)= 0.00007289 Iteration 2 RMS(Cart)= 0.00011357 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00037 -0.00034 0.00137 0.00103 2.05858 R2 2.05767 0.00049 -0.00044 0.00166 0.00122 2.05889 R3 2.05820 0.00033 -0.00038 0.00132 0.00093 2.05913 R4 2.86948 0.00011 -0.00124 0.00216 0.00092 2.87041 R5 2.06632 0.00023 -0.00029 0.00101 0.00072 2.06704 R6 2.87818 0.00064 -0.00049 0.00195 0.00146 2.87964 R7 2.69745 0.00009 0.00006 0.00027 0.00033 2.69778 R8 2.06099 0.00040 -0.00044 0.00153 0.00110 2.06209 R9 2.06005 0.00044 -0.00038 0.00153 0.00115 2.06119 R10 2.87462 0.00049 -0.00068 0.00196 0.00128 2.87591 R11 2.06172 0.00042 -0.00048 0.00155 0.00107 2.06279 R12 2.85406 0.00022 -0.00075 0.00157 0.00082 2.85488 R13 2.76992 -0.00032 -0.00005 0.00021 0.00016 2.77008 R14 2.05320 0.00002 -0.00057 0.00116 0.00060 2.05380 R15 2.05878 0.00036 -0.00040 0.00140 0.00100 2.05978 R16 2.05661 0.00038 -0.00038 0.00142 0.00104 2.05764 R17 2.69564 0.00021 0.00116 -0.00003 0.00113 2.69677 R18 1.81530 0.00129 -0.00066 0.00283 0.00217 1.81747 R19 2.45022 0.00155 0.00003 0.00237 0.00240 2.45261 A1 1.88596 -0.00006 0.00036 -0.00066 -0.00031 1.88565 A2 1.89045 0.00004 0.00026 -0.00027 -0.00001 1.89044 A3 1.92158 -0.00001 -0.00035 0.00041 0.00005 1.92164 A4 1.90272 0.00001 0.00023 -0.00023 0.00000 1.90272 A5 1.93488 0.00012 -0.00036 0.00106 0.00070 1.93558 A6 1.92717 -0.00010 -0.00011 -0.00034 -0.00045 1.92672 A7 1.90852 0.00026 -0.00044 0.00175 0.00131 1.90983 A8 1.95966 -0.00040 -0.00025 -0.00087 -0.00112 1.95853 A9 1.95435 -0.00049 -0.00082 -0.00079 -0.00162 1.95273 A10 1.90083 0.00000 -0.00056 0.00210 0.00154 1.90237 A11 1.75403 -0.00008 0.00040 -0.00069 -0.00029 1.75374 A12 1.97409 0.00076 0.00167 -0.00119 0.00048 1.97456 A13 1.91515 0.00001 0.00075 0.00077 0.00153 1.91668 A14 1.86655 -0.00028 -0.00110 -0.00015 -0.00125 1.86530 A15 1.99568 0.00060 0.00096 -0.00031 0.00066 1.99634 A16 1.88083 0.00007 -0.00004 -0.00051 -0.00056 1.88027 A17 1.92167 -0.00013 0.00075 0.00000 0.00075 1.92243 A18 1.87952 -0.00029 -0.00150 0.00015 -0.00135 1.87818 A19 1.92301 -0.00024 0.00052 -0.00010 0.00043 1.92344 A20 2.01432 0.00095 0.00132 0.00047 0.00179 2.01611 A21 1.90212 -0.00053 -0.00129 -0.00121 -0.00250 1.89962 A22 1.94038 -0.00013 0.00069 0.00064 0.00133 1.94171 A23 1.83718 0.00030 -0.00063 0.00133 0.00070 1.83789 A24 1.83599 -0.00042 -0.00096 -0.00114 -0.00210 1.83390 A25 1.91195 0.00001 0.00026 -0.00059 -0.00033 1.91161 A26 1.92621 0.00015 -0.00030 0.00119 0.00089 1.92710 A27 1.93141 -0.00012 -0.00044 0.00008 -0.00036 1.93105 A28 1.88835 -0.00001 0.00018 0.00008 0.00026 1.88860 A29 1.90453 0.00001 0.00019 -0.00031 -0.00012 1.90441 A30 1.90073 -0.00004 0.00014 -0.00047 -0.00033 1.90040 A31 1.90432 -0.00110 -0.00033 -0.00349 -0.00382 1.90050 A32 1.77178 -0.00045 -0.00133 -0.00131 -0.00264 1.76914 A33 1.96507 -0.00144 -0.00133 -0.00220 -0.00353 1.96154 D1 -1.03319 -0.00005 -0.00046 -0.00133 -0.00179 -1.03498 D2 1.07870 -0.00014 -0.00163 0.00196 0.00033 1.07903 D3 -2.96152 0.00016 -0.00025 -0.00107 -0.00133 -2.96285 D4 -3.11914 -0.00004 -0.00044 -0.00144 -0.00188 -3.12102 D5 -1.00725 -0.00013 -0.00162 0.00185 0.00023 -1.00702 D6 1.23571 0.00017 -0.00024 -0.00118 -0.00142 1.23429 D7 1.05345 -0.00007 -0.00042 -0.00162 -0.00205 1.05140 D8 -3.11784 -0.00015 -0.00160 0.00167 0.00007 -3.11777 D9 -0.87488 0.00015 -0.00022 -0.00137 -0.00159 -0.87647 D10 1.05543 -0.00015 0.00949 0.00205 0.01154 1.06697 D11 -0.98001 -0.00007 0.00976 0.00233 0.01210 -0.96791 D12 -3.05888 0.00012 0.01182 0.00243 0.01425 -3.04463 D13 -3.11145 -0.00009 0.00839 0.00513 0.01353 -3.09792 D14 1.13630 -0.00001 0.00866 0.00542 0.01408 1.15038 D15 -0.94257 0.00019 0.01072 0.00551 0.01623 -0.92633 D16 -1.17713 0.00022 0.00942 0.00491 0.01433 -1.16280 D17 3.07062 0.00029 0.00969 0.00520 0.01489 3.08551 D18 0.99175 0.00049 0.01175 0.00529 0.01704 1.00879 D19 -1.14810 0.00032 0.00497 0.00205 0.00702 -1.14108 D20 3.11073 0.00027 0.00560 0.00072 0.00631 3.11705 D21 1.08722 0.00000 0.00533 -0.00084 0.00449 1.09171 D22 0.75227 -0.00012 -0.00705 -0.00537 -0.01242 0.73985 D23 -1.46290 -0.00050 -0.00955 -0.00655 -0.01610 -1.47899 D24 2.75986 -0.00020 -0.00824 -0.00451 -0.01276 2.74710 D25 2.91767 0.00023 -0.00471 -0.00458 -0.00929 2.90837 D26 0.70250 -0.00015 -0.00722 -0.00575 -0.01297 0.68953 D27 -1.35793 0.00015 -0.00591 -0.00372 -0.00963 -1.36756 D28 -1.31927 0.00007 -0.00522 -0.00510 -0.01032 -1.32959 D29 2.74875 -0.00032 -0.00772 -0.00628 -0.01400 2.73475 D30 0.68832 -0.00001 -0.00641 -0.00424 -0.01066 0.67766 D31 1.07980 0.00033 0.00230 0.00433 0.00663 1.08643 D32 -0.99759 0.00025 0.00211 0.00387 0.00598 -0.99162 D33 -3.10277 0.00028 0.00242 0.00362 0.00604 -3.09673 D34 -1.12656 -0.00001 -0.00014 0.00351 0.00337 -1.12319 D35 3.07923 -0.00009 -0.00034 0.00305 0.00272 3.08194 D36 0.97405 -0.00006 -0.00002 0.00281 0.00278 0.97684 D37 -3.10642 -0.00006 0.00079 0.00228 0.00307 -3.10336 D38 1.09937 -0.00015 0.00059 0.00182 0.00241 1.10178 D39 -1.00580 -0.00011 0.00091 0.00157 0.00248 -1.00333 D40 -1.19589 0.00039 -0.00119 0.00853 0.00735 -1.18854 D41 0.86650 0.00000 -0.00155 0.00853 0.00699 0.87349 D42 2.91767 -0.00020 -0.00147 0.00934 0.00786 2.92553 D43 1.89966 -0.00002 0.01677 -0.03103 -0.01426 1.88541 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.064954 0.001800 NO RMS Displacement 0.015820 0.001200 NO Predicted change in Energy=-3.510990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.663590 -2.651205 -0.220197 2 6 0 -2.115896 -1.660978 -0.180665 3 1 0 -2.374158 -1.367170 -1.197535 4 1 0 -3.027435 -1.724364 0.412974 5 6 0 -1.147582 -0.669177 0.440560 6 1 0 -0.888705 -0.997821 1.451224 7 6 0 0.130557 -0.523078 -0.376201 8 1 0 -0.108591 -0.152819 -1.374426 9 1 0 0.552745 -1.522885 -0.485057 10 6 0 1.191335 0.356940 0.269081 11 1 0 1.262235 0.140645 1.336666 12 6 0 1.046711 1.839836 0.019220 13 1 0 0.107649 2.189285 0.440216 14 1 0 1.037798 2.045974 -1.051059 15 1 0 1.868598 2.388148 0.476896 16 8 0 -1.776211 0.580210 0.726761 17 8 0 -2.165291 1.193748 -0.501536 18 1 0 -3.121059 1.091221 -0.470172 19 8 0 2.501360 0.002914 -0.285225 20 8 0 2.886733 -1.182740 0.075565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089355 0.000000 3 H 1.763191 1.089518 0.000000 4 H 1.766357 1.089646 1.774288 0.000000 5 C 2.152045 1.518953 2.162184 2.155929 0.000000 6 H 2.475435 2.146820 3.059235 2.485960 1.093831 7 C 2.787872 2.525787 2.767793 3.469698 1.523838 8 H 3.161044 2.780086 2.576574 3.766192 2.154136 9 H 2.501079 2.689492 3.016394 3.696585 2.115820 10 C 4.175995 3.900262 4.223301 4.706438 2.559855 11 H 4.333440 4.118241 4.681778 4.767886 2.695559 12 C 5.250953 4.722048 4.844351 5.427452 3.359702 13 H 5.196517 4.489340 4.635728 5.014594 3.121925 14 H 5.481908 4.944174 4.828297 5.734541 3.791155 15 H 6.193333 5.718741 5.908225 6.394371 4.294869 16 O 3.369193 2.441665 2.802276 2.641039 1.427604 17 O 3.887740 2.873127 2.662019 3.177263 2.322449 18 H 4.023985 2.944276 2.670319 2.952326 2.796971 19 O 4.939169 4.909025 5.145884 5.834257 3.780642 20 O 4.790543 5.031964 5.415882 5.948495 4.083217 6 7 8 9 10 6 H 0.000000 7 C 2.145637 0.000000 8 H 3.050722 1.091209 0.000000 9 H 2.470355 1.090737 1.762221 0.000000 10 C 2.749437 1.521865 2.156567 2.123738 0.000000 11 H 2.436344 2.157577 3.052099 2.566979 1.091580 12 C 3.721393 2.564968 2.692146 3.436014 1.510737 13 H 3.488912 2.832662 2.970714 3.851551 2.135685 14 H 4.386059 2.806874 2.500693 3.645873 2.149227 15 H 4.474016 3.496255 3.713918 4.237098 2.151204 16 O 1.950050 2.463642 2.780877 3.363858 3.010922 17 O 3.200925 2.869515 2.608677 3.842927 3.544156 18 H 3.610992 3.631501 3.382348 4.508947 4.436486 19 O 3.938181 2.430155 2.832395 2.482962 1.465863 20 O 4.022507 2.869800 3.483558 2.424354 2.298356 11 12 13 14 15 11 H 0.000000 12 C 2.160871 0.000000 13 H 2.516668 1.086825 0.000000 14 H 3.062985 1.089986 1.763410 0.000000 15 H 2.481562 1.088858 1.772521 1.772557 0.000000 16 O 3.130073 3.171145 2.494025 3.636997 4.076236 17 O 4.029386 3.317465 2.654100 3.359768 4.319280 18 H 4.835445 4.262656 3.529747 4.306399 5.241721 19 O 2.045710 2.362832 3.322098 2.627282 2.582742 20 O 2.445551 3.539043 4.384841 3.887472 3.734824 16 17 18 19 20 16 O 0.000000 17 O 1.427069 0.000000 18 H 1.871470 0.961763 0.000000 19 O 4.433396 4.821049 5.729766 0.000000 20 O 5.027434 5.612815 6.446883 1.297867 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.656407 -2.658671 -0.217121 2 6 0 -2.110419 -1.668933 -0.185703 3 1 0 -2.364824 -1.381901 -1.205477 4 1 0 -3.024367 -1.730050 0.404459 5 6 0 -1.146294 -0.671734 0.433391 6 1 0 -0.891193 -0.993640 1.447180 7 6 0 0.135068 -0.528720 -0.378854 8 1 0 -0.100422 -0.165092 -1.380380 9 1 0 0.559271 -1.528519 -0.479660 10 6 0 1.191728 0.356996 0.265389 11 1 0 1.258437 0.147494 1.334597 12 6 0 1.045854 1.838069 0.005639 13 1 0 0.104473 2.188656 0.420462 14 1 0 1.041159 2.037495 -1.065938 15 1 0 1.864938 2.390534 0.463346 16 8 0 -1.778076 0.578421 0.709103 17 8 0 -2.162900 1.183648 -0.524646 18 1 0 -3.118632 1.079805 -0.496685 19 8 0 2.504642 0.001586 -0.281143 20 8 0 2.890328 -1.181177 0.088690 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6119356 0.9666265 0.7666561 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.7025119048 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.6902033241 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000539 -0.000190 0.000620 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865835408 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006315 0.000002767 -0.000018334 2 6 0.000069479 0.000056670 0.000061398 3 1 0.000053458 -0.000036680 -0.000042311 4 1 -0.000022645 -0.000007439 0.000047132 5 6 0.000297617 -0.000117390 0.000105276 6 1 -0.000002611 -0.000075175 -0.000059675 7 6 -0.000128829 -0.000108016 -0.000084807 8 1 -0.000038174 0.000031917 0.000073792 9 1 0.000036583 0.000031206 0.000003112 10 6 -0.000004891 -0.000162178 0.000062156 11 1 -0.000054174 0.000060279 0.000004486 12 6 -0.000028544 -0.000124371 -0.000108526 13 1 -0.000082749 -0.000027103 0.000064232 14 1 -0.000000987 -0.000019051 0.000016573 15 1 0.000017967 -0.000010613 0.000009942 16 8 -0.000000321 0.000159720 -0.000161499 17 8 0.000042166 0.000084139 0.000089063 18 1 -0.000181523 0.000127534 -0.000060263 19 8 -0.000089875 0.000603909 -0.000189940 20 8 0.000124370 -0.000470126 0.000188191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603909 RMS 0.000133482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588245 RMS 0.000126365 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.90D-05 DEPred=-3.51D-05 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 8.3822D-01 1.8824D-01 Trust test= 8.27D-01 RLast= 6.27D-02 DXMaxT set to 4.98D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00326 0.00394 0.00445 0.00510 0.00546 Eigenvalues --- 0.00601 0.01278 0.03556 0.03919 0.04248 Eigenvalues --- 0.04750 0.04875 0.04975 0.05584 0.05693 Eigenvalues --- 0.05704 0.05842 0.07640 0.08010 0.08555 Eigenvalues --- 0.12381 0.15273 0.15995 0.16000 0.16000 Eigenvalues --- 0.16008 0.16056 0.16108 0.17049 0.18257 Eigenvalues --- 0.20246 0.20783 0.24299 0.25790 0.27119 Eigenvalues --- 0.29142 0.29969 0.30440 0.32414 0.33743 Eigenvalues --- 0.33829 0.34090 0.34130 0.34147 0.34163 Eigenvalues --- 0.34207 0.34255 0.34294 0.34915 0.36005 Eigenvalues --- 0.36669 0.42749 0.51172 0.58327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.96379629D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79674 0.16141 0.04185 Iteration 1 RMS(Cart)= 0.00589803 RMS(Int)= 0.00006452 Iteration 2 RMS(Cart)= 0.00006327 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05858 0.00000 -0.00026 0.00043 0.00017 2.05875 R2 2.05889 0.00002 -0.00031 0.00056 0.00025 2.05914 R3 2.05913 0.00004 -0.00025 0.00050 0.00025 2.05939 R4 2.87041 -0.00009 -0.00037 0.00022 -0.00015 2.87025 R5 2.06704 -0.00003 -0.00019 0.00023 0.00004 2.06708 R6 2.87964 -0.00025 -0.00037 -0.00005 -0.00042 2.87922 R7 2.69778 0.00036 -0.00006 0.00077 0.00071 2.69849 R8 2.06209 -0.00005 -0.00029 0.00037 0.00008 2.06217 R9 2.06119 -0.00001 -0.00029 0.00046 0.00017 2.06136 R10 2.87591 -0.00015 -0.00036 0.00015 -0.00021 2.87570 R11 2.06279 -0.00001 -0.00029 0.00045 0.00016 2.06295 R12 2.85488 -0.00017 -0.00028 -0.00005 -0.00033 2.85455 R13 2.77008 0.00000 -0.00004 0.00000 -0.00004 2.77004 R14 2.05380 0.00009 -0.00020 0.00047 0.00027 2.05407 R15 2.05978 -0.00002 -0.00026 0.00039 0.00012 2.05990 R16 2.05764 0.00001 -0.00027 0.00047 0.00020 2.05785 R17 2.69677 0.00010 -0.00006 0.00046 0.00040 2.69717 R18 1.81747 0.00016 -0.00054 0.00116 0.00062 1.81809 R19 2.45261 0.00052 -0.00048 0.00156 0.00108 2.45369 A1 1.88565 -0.00003 0.00011 -0.00048 -0.00037 1.88528 A2 1.89044 0.00000 0.00004 -0.00004 0.00000 1.89045 A3 1.92164 0.00001 -0.00006 -0.00002 -0.00008 1.92156 A4 1.90272 0.00003 0.00003 0.00035 0.00038 1.90310 A5 1.93558 0.00000 -0.00019 0.00035 0.00015 1.93573 A6 1.92672 -0.00002 0.00008 -0.00017 -0.00009 1.92663 A7 1.90983 -0.00006 -0.00033 0.00026 -0.00007 1.90976 A8 1.95853 0.00000 0.00019 -0.00050 -0.00031 1.95822 A9 1.95273 0.00013 0.00021 -0.00001 0.00020 1.95293 A10 1.90237 0.00004 -0.00040 0.00076 0.00036 1.90273 A11 1.75374 0.00002 0.00012 0.00012 0.00024 1.75398 A12 1.97456 -0.00013 0.00015 -0.00049 -0.00034 1.97422 A13 1.91668 0.00007 -0.00020 -0.00002 -0.00022 1.91646 A14 1.86530 0.00017 0.00009 0.00086 0.00095 1.86625 A15 1.99634 -0.00039 0.00001 -0.00141 -0.00140 1.99494 A16 1.88027 -0.00004 0.00011 0.00039 0.00049 1.88076 A17 1.92243 0.00011 -0.00004 -0.00012 -0.00016 1.92227 A18 1.87818 0.00011 0.00005 0.00044 0.00049 1.87867 A19 1.92344 0.00007 -0.00001 0.00032 0.00031 1.92375 A20 2.01611 -0.00027 -0.00017 -0.00065 -0.00082 2.01529 A21 1.89962 0.00019 0.00032 0.00008 0.00040 1.90003 A22 1.94171 0.00005 -0.00017 0.00008 -0.00009 1.94162 A23 1.83789 -0.00003 -0.00024 0.00098 0.00075 1.83864 A24 1.83390 0.00001 0.00029 -0.00070 -0.00042 1.83348 A25 1.91161 -0.00009 0.00011 -0.00062 -0.00051 1.91110 A26 1.92710 0.00000 -0.00023 0.00042 0.00020 1.92730 A27 1.93105 -0.00001 0.00001 -0.00016 -0.00015 1.93089 A28 1.88860 0.00004 -0.00003 0.00029 0.00027 1.88887 A29 1.90441 0.00004 0.00005 0.00006 0.00012 1.90453 A30 1.90040 0.00002 0.00009 0.00001 0.00010 1.90050 A31 1.90050 0.00059 0.00073 0.00018 0.00091 1.90141 A32 1.76914 0.00023 0.00034 0.00008 0.00043 1.76956 A33 1.96154 -0.00012 0.00052 -0.00176 -0.00124 1.96030 D1 -1.03498 0.00001 0.00030 0.00089 0.00119 -1.03379 D2 1.07903 0.00003 -0.00031 0.00170 0.00139 1.08042 D3 -2.96285 -0.00004 0.00023 0.00060 0.00083 -2.96202 D4 -3.12102 0.00005 0.00032 0.00128 0.00160 -3.11942 D5 -1.00702 0.00006 -0.00028 0.00209 0.00181 -1.00521 D6 1.23429 -0.00001 0.00025 0.00099 0.00125 1.23554 D7 1.05140 0.00001 0.00035 0.00073 0.00108 1.05248 D8 -3.11777 0.00002 -0.00025 0.00153 0.00129 -3.11649 D9 -0.87647 -0.00005 0.00029 0.00044 0.00073 -0.87574 D10 1.06697 0.00008 -0.00095 -0.00031 -0.00126 1.06570 D11 -0.96791 -0.00001 -0.00103 -0.00124 -0.00226 -0.97018 D12 -3.04463 -0.00002 -0.00116 -0.00153 -0.00269 -3.04732 D13 -3.09792 0.00003 -0.00152 0.00021 -0.00131 -3.09923 D14 1.15038 -0.00005 -0.00159 -0.00072 -0.00231 1.14808 D15 -0.92633 -0.00007 -0.00173 -0.00101 -0.00274 -0.92907 D16 -1.16280 0.00001 -0.00153 0.00055 -0.00098 -1.16378 D17 3.08551 -0.00008 -0.00161 -0.00038 -0.00199 3.08353 D18 1.00879 -0.00009 -0.00174 -0.00067 -0.00241 1.00638 D19 -1.14108 -0.00003 -0.00070 0.00054 -0.00016 -1.14124 D20 3.11705 -0.00003 -0.00046 0.00018 -0.00029 3.11676 D21 1.09171 -0.00003 -0.00013 -0.00057 -0.00070 1.09100 D22 0.73985 0.00001 0.00149 -0.00140 0.00010 0.73994 D23 -1.47899 0.00009 0.00187 -0.00125 0.00062 -1.47837 D24 2.74710 0.00011 0.00138 0.00001 0.00139 2.74849 D25 2.90837 -0.00012 0.00120 -0.00257 -0.00137 2.90700 D26 0.68953 -0.00003 0.00158 -0.00242 -0.00084 0.68869 D27 -1.36756 -0.00001 0.00109 -0.00117 -0.00008 -1.36763 D28 -1.32959 -0.00004 0.00133 -0.00192 -0.00059 -1.33018 D29 2.73475 0.00004 0.00171 -0.00177 -0.00006 2.73469 D30 0.67766 0.00006 0.00123 -0.00052 0.00071 0.67837 D31 1.08643 -0.00005 -0.00101 0.00256 0.00154 1.08797 D32 -0.99162 -0.00005 -0.00091 0.00232 0.00142 -0.99020 D33 -3.09673 -0.00006 -0.00087 0.00213 0.00126 -3.09547 D34 -1.12319 0.00003 -0.00071 0.00259 0.00188 -1.12131 D35 3.08194 0.00003 -0.00060 0.00236 0.00176 3.08370 D36 0.97684 0.00002 -0.00057 0.00217 0.00160 0.97844 D37 -3.10336 0.00004 -0.00051 0.00178 0.00128 -3.10208 D38 1.10178 0.00004 -0.00040 0.00155 0.00115 1.10293 D39 -1.00333 0.00003 -0.00037 0.00136 0.00099 -1.00234 D40 -1.18854 -0.00014 -0.00167 0.00034 -0.00133 -1.18987 D41 0.87349 0.00002 -0.00165 0.00128 -0.00037 0.87312 D42 2.92553 0.00007 -0.00181 0.00149 -0.00033 2.92521 D43 1.88541 0.00018 0.00536 0.02068 0.02604 1.91144 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.044007 0.001800 NO RMS Displacement 0.005909 0.001200 NO Predicted change in Energy=-4.701222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.663584 -2.653163 -0.220548 2 6 0 -2.114890 -1.662345 -0.181962 3 1 0 -2.371381 -1.368933 -1.199539 4 1 0 -3.027255 -1.724468 0.410788 5 6 0 -1.146225 -0.671499 0.440041 6 1 0 -0.888059 -1.000781 1.450702 7 6 0 0.131902 -0.526073 -0.376446 8 1 0 -0.107256 -0.156444 -1.374950 9 1 0 0.555399 -1.525541 -0.484226 10 6 0 1.190497 0.356148 0.269159 11 1 0 1.260445 0.141516 1.337228 12 6 0 1.042793 1.838202 0.017160 13 1 0 0.103003 2.185929 0.438320 14 1 0 1.033050 2.042941 -1.053447 15 1 0 1.863794 2.388789 0.473949 16 8 0 -1.773932 0.578789 0.726202 17 8 0 -2.161997 1.194180 -0.501736 18 1 0 -3.119865 1.114508 -0.459766 19 8 0 2.501791 0.004850 -0.283819 20 8 0 2.888972 -1.179919 0.079982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089444 0.000000 3 H 1.763135 1.089652 0.000000 4 H 1.766538 1.089780 1.774748 0.000000 5 C 2.151983 1.518873 2.162324 2.155893 0.000000 6 H 2.474850 2.146713 3.059340 2.486223 1.093853 7 C 2.787936 2.525275 2.766644 3.469317 1.523617 8 H 3.160444 2.778768 2.574327 3.764831 2.153817 9 H 2.502986 2.690822 3.016991 3.698111 2.116408 10 C 4.176307 3.899155 4.221368 4.705152 2.558423 11 H 4.334378 4.117613 4.680470 4.767028 2.694067 12 C 5.249127 4.718521 4.839696 5.423362 3.356967 13 H 5.193433 4.484753 4.630573 5.009040 3.118568 14 H 5.478955 4.939449 4.822072 5.729174 3.787866 15 H 6.192415 5.715928 5.904045 6.391028 4.292636 16 O 3.369574 2.442068 2.803400 2.641080 1.427979 17 O 3.889670 2.874753 2.664643 3.178031 2.323681 18 H 4.046397 2.966153 2.697217 2.970897 2.809756 19 O 4.941597 4.909547 5.145252 5.834669 3.780137 20 O 4.794427 5.033884 5.417030 5.950438 4.083008 6 7 8 9 10 6 H 0.000000 7 C 2.145725 0.000000 8 H 3.050716 1.091253 0.000000 9 H 2.470403 1.090827 1.762648 0.000000 10 C 2.749126 1.521756 2.156388 2.124075 0.000000 11 H 2.435936 2.157768 3.052097 2.567852 1.091665 12 C 3.720625 2.564068 2.690576 3.435653 1.510564 13 H 3.487440 2.831895 2.969658 3.851073 2.135265 14 H 4.384708 2.805393 2.498190 3.645027 2.149266 15 H 4.473916 3.495574 3.712369 4.236978 2.151022 16 O 1.950567 2.463484 2.780866 3.364391 3.007706 17 O 3.201997 2.870007 2.609339 3.844662 3.540592 18 H 3.620124 3.643136 3.395393 4.525265 4.436853 19 O 3.938392 2.430397 2.832615 2.484090 1.465840 20 O 4.022055 2.870066 3.484497 2.425562 2.297849 11 12 13 14 15 11 H 0.000000 12 C 2.160717 0.000000 13 H 2.515419 1.086965 0.000000 14 H 3.063079 1.090052 1.763746 0.000000 15 H 2.481838 1.088965 1.772796 1.772763 0.000000 16 O 3.126020 3.165880 2.487702 3.631809 4.070968 17 O 4.025295 3.309788 2.645278 3.351583 4.311154 18 H 4.833530 4.251931 3.513030 4.296644 5.228047 19 O 2.046316 2.362296 3.321562 2.627421 2.581553 20 O 2.445191 3.538556 4.383943 3.887921 3.733882 16 17 18 19 20 16 O 0.000000 17 O 1.427281 0.000000 18 H 1.872178 0.962092 0.000000 19 O 4.430728 4.817978 5.732828 0.000000 20 O 5.025269 5.611331 6.454599 1.298436 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.656961 -2.660347 -0.219126 2 6 0 -2.110050 -1.670092 -0.187626 3 1 0 -2.363172 -1.382634 -1.207743 4 1 0 -3.024548 -1.730528 0.402003 5 6 0 -1.145388 -0.674264 0.432641 6 1 0 -0.890505 -0.997626 1.446044 7 6 0 0.135578 -0.531127 -0.379790 8 1 0 -0.100410 -0.167321 -1.381183 9 1 0 0.561134 -1.530454 -0.480541 10 6 0 1.190259 0.356356 0.265008 11 1 0 1.256518 0.147637 1.334484 12 6 0 1.041057 1.836771 0.004410 13 1 0 0.099105 2.185202 0.420122 14 1 0 1.035028 2.035684 -1.067323 15 1 0 1.859410 2.391203 0.461300 16 8 0 -1.776243 0.576504 0.709637 17 8 0 -2.160675 1.184574 -0.523082 18 1 0 -3.118562 1.103526 -0.484297 19 8 0 2.504217 0.004262 -0.281097 20 8 0 2.891980 -1.177866 0.090592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6120616 0.9673825 0.7671203 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.7540285028 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.7417259325 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 0.000004 -0.000256 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865838455 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003160 0.000035513 0.000020927 2 6 -0.000038596 -0.000001898 0.000006207 3 1 0.000021199 0.000010937 0.000103547 4 1 0.000044453 0.000000702 -0.000048225 5 6 -0.000069698 -0.000063104 -0.000151387 6 1 -0.000018727 0.000032056 -0.000068248 7 6 -0.000028371 -0.000026054 -0.000012062 8 1 -0.000008398 -0.000019192 0.000076420 9 1 -0.000039010 0.000083030 0.000014255 10 6 0.000125656 -0.000001106 -0.000103020 11 1 0.000002893 0.000032445 -0.000084038 12 6 -0.000072510 0.000074952 0.000013617 13 1 0.000054502 0.000010183 -0.000018740 14 1 -0.000005032 -0.000024724 0.000069779 15 1 -0.000035587 -0.000026846 -0.000023147 16 8 -0.000030350 0.000033524 0.000080184 17 8 -0.000154754 -0.000005249 -0.000046007 18 1 0.000243986 -0.000061646 0.000044923 19 8 -0.000105575 -0.000023435 0.000140363 20 8 0.000117079 -0.000060089 -0.000015348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243986 RMS 0.000068199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246802 RMS 0.000055561 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.05D-06 DEPred=-4.70D-06 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 8.3822D-01 8.3306D-02 Trust test= 6.48D-01 RLast= 2.78D-02 DXMaxT set to 4.98D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00319 0.00392 0.00446 0.00490 0.00578 Eigenvalues --- 0.00715 0.01274 0.03565 0.03959 0.04226 Eigenvalues --- 0.04774 0.04887 0.05093 0.05588 0.05693 Eigenvalues --- 0.05710 0.05840 0.07631 0.07968 0.08552 Eigenvalues --- 0.12362 0.15580 0.15988 0.16000 0.16001 Eigenvalues --- 0.16011 0.16093 0.16129 0.16910 0.18281 Eigenvalues --- 0.20207 0.20944 0.25234 0.25602 0.28199 Eigenvalues --- 0.29159 0.29984 0.30526 0.33210 0.33697 Eigenvalues --- 0.33922 0.34098 0.34134 0.34163 0.34169 Eigenvalues --- 0.34204 0.34270 0.34693 0.35035 0.35945 Eigenvalues --- 0.36530 0.42718 0.51969 0.56351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.61149697D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70558 0.24600 0.04821 0.00020 Iteration 1 RMS(Cart)= 0.00162864 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05875 -0.00003 -0.00010 0.00002 -0.00008 2.05867 R2 2.05914 -0.00010 -0.00013 -0.00007 -0.00020 2.05894 R3 2.05939 -0.00006 -0.00012 0.00000 -0.00012 2.05927 R4 2.87025 -0.00008 0.00000 -0.00022 -0.00022 2.87003 R5 2.06708 -0.00008 -0.00005 -0.00013 -0.00017 2.06691 R6 2.87922 -0.00002 0.00005 -0.00016 -0.00011 2.87911 R7 2.69849 -0.00004 -0.00022 0.00025 0.00003 2.69852 R8 2.06217 -0.00007 -0.00008 -0.00009 -0.00017 2.06200 R9 2.06136 -0.00009 -0.00011 -0.00009 -0.00020 2.06116 R10 2.87570 0.00004 0.00000 0.00007 0.00007 2.87577 R11 2.06295 -0.00009 -0.00010 -0.00009 -0.00019 2.06276 R12 2.85455 0.00003 0.00006 -0.00003 0.00003 2.85458 R13 2.77004 -0.00002 0.00001 -0.00007 -0.00006 2.76997 R14 2.05407 -0.00005 -0.00011 0.00001 -0.00010 2.05397 R15 2.05990 -0.00007 -0.00009 -0.00008 -0.00016 2.05974 R16 2.05785 -0.00005 -0.00011 0.00001 -0.00010 2.05774 R17 2.69717 -0.00005 -0.00017 0.00007 -0.00010 2.69707 R18 1.81809 -0.00024 -0.00029 0.00000 -0.00029 1.81780 R19 2.45369 0.00008 -0.00043 0.00059 0.00016 2.45385 A1 1.88528 0.00004 0.00012 0.00001 0.00013 1.88542 A2 1.89045 0.00000 0.00000 0.00003 0.00003 1.89048 A3 1.92156 -0.00002 0.00002 -0.00009 -0.00007 1.92149 A4 1.90310 0.00000 -0.00011 0.00010 -0.00001 1.90309 A5 1.93573 -0.00004 -0.00008 -0.00013 -0.00021 1.93552 A6 1.92663 0.00003 0.00005 0.00008 0.00012 1.92675 A7 1.90976 -0.00001 -0.00004 -0.00013 -0.00017 1.90959 A8 1.95822 0.00005 0.00015 0.00007 0.00021 1.95843 A9 1.95293 -0.00001 0.00002 0.00005 0.00007 1.95300 A10 1.90273 -0.00002 -0.00018 0.00000 -0.00018 1.90256 A11 1.75398 0.00000 -0.00006 -0.00005 -0.00010 1.75388 A12 1.97422 -0.00001 0.00008 0.00004 0.00012 1.97434 A13 1.91646 -0.00002 -0.00001 -0.00014 -0.00015 1.91632 A14 1.86625 -0.00001 -0.00022 0.00021 -0.00001 1.86624 A15 1.99494 0.00003 0.00038 -0.00037 0.00001 1.99495 A16 1.88076 0.00001 -0.00012 0.00023 0.00011 1.88087 A17 1.92227 0.00000 0.00001 0.00003 0.00004 1.92231 A18 1.87867 -0.00001 -0.00008 0.00009 0.00001 1.87868 A19 1.92375 0.00002 -0.00011 0.00007 -0.00004 1.92371 A20 2.01529 -0.00006 0.00015 -0.00031 -0.00016 2.01513 A21 1.90003 0.00006 0.00000 0.00054 0.00054 1.90057 A22 1.94162 0.00000 -0.00004 -0.00028 -0.00032 1.94130 A23 1.83864 -0.00004 -0.00026 -0.00001 -0.00027 1.83837 A24 1.83348 0.00003 0.00022 0.00005 0.00027 1.83375 A25 1.91110 0.00004 0.00017 0.00001 0.00018 1.91128 A26 1.92730 -0.00002 -0.00010 0.00001 -0.00009 1.92721 A27 1.93089 -0.00001 0.00006 -0.00013 -0.00006 1.93083 A28 1.88887 -0.00001 -0.00009 0.00011 0.00002 1.88889 A29 1.90453 -0.00002 -0.00003 -0.00002 -0.00005 1.90448 A30 1.90050 0.00001 -0.00001 0.00002 0.00001 1.90051 A31 1.90141 -0.00019 -0.00008 -0.00015 -0.00024 1.90117 A32 1.76956 -0.00016 0.00000 -0.00049 -0.00048 1.76908 A33 1.96030 0.00025 0.00053 0.00013 0.00066 1.96096 D1 -1.03379 -0.00001 -0.00026 0.00022 -0.00004 -1.03383 D2 1.08042 -0.00001 -0.00043 0.00018 -0.00025 1.08017 D3 -2.96202 0.00001 -0.00018 0.00033 0.00015 -2.96187 D4 -3.11942 -0.00001 -0.00038 0.00035 -0.00003 -3.11945 D5 -1.00521 -0.00001 -0.00054 0.00031 -0.00024 -1.00545 D6 1.23554 0.00000 -0.00030 0.00045 0.00016 1.23569 D7 1.05248 0.00000 -0.00022 0.00025 0.00003 1.05252 D8 -3.11649 0.00000 -0.00038 0.00021 -0.00017 -3.11666 D9 -0.87574 0.00001 -0.00014 0.00036 0.00022 -0.87552 D10 1.06570 0.00000 -0.00018 0.00021 0.00003 1.06573 D11 -0.97018 0.00001 0.00009 -0.00010 -0.00001 -0.97019 D12 -3.04732 0.00000 0.00011 -0.00013 -0.00002 -3.04735 D13 -3.09923 0.00000 -0.00026 0.00009 -0.00018 -3.09940 D14 1.14808 0.00001 0.00000 -0.00022 -0.00022 1.14786 D15 -0.92907 0.00001 0.00003 -0.00026 -0.00023 -0.92930 D16 -1.16378 -0.00001 -0.00040 0.00006 -0.00034 -1.16412 D17 3.08353 -0.00001 -0.00013 -0.00026 -0.00039 3.08314 D18 1.00638 -0.00001 -0.00011 -0.00029 -0.00040 1.00598 D19 -1.14124 -0.00002 -0.00029 0.00015 -0.00014 -1.14138 D20 3.11676 0.00000 -0.00022 0.00031 0.00009 3.11685 D21 1.09100 0.00002 -0.00001 0.00031 0.00031 1.09131 D22 0.73994 -0.00001 0.00057 -0.00188 -0.00131 0.73864 D23 -1.47837 0.00002 0.00059 -0.00129 -0.00071 -1.47907 D24 2.74849 -0.00002 0.00020 -0.00155 -0.00134 2.74715 D25 2.90700 -0.00002 0.00085 -0.00231 -0.00146 2.90554 D26 0.68869 0.00002 0.00087 -0.00173 -0.00086 0.68783 D27 -1.36763 -0.00003 0.00048 -0.00198 -0.00150 -1.36913 D28 -1.33018 -0.00001 0.00067 -0.00198 -0.00131 -1.33149 D29 2.73469 0.00002 0.00069 -0.00139 -0.00070 2.73399 D30 0.67837 -0.00002 0.00030 -0.00165 -0.00134 0.67703 D31 1.08797 -0.00002 -0.00077 0.00119 0.00042 1.08839 D32 -0.99020 -0.00003 -0.00070 0.00105 0.00034 -0.98986 D33 -3.09547 -0.00002 -0.00066 0.00110 0.00043 -3.09503 D34 -1.12131 0.00000 -0.00072 0.00161 0.00089 -1.12042 D35 3.08370 0.00000 -0.00065 0.00146 0.00081 3.08451 D36 0.97844 0.00000 -0.00061 0.00151 0.00091 0.97934 D37 -3.10208 0.00004 -0.00052 0.00173 0.00120 -3.10088 D38 1.10293 0.00003 -0.00045 0.00158 0.00112 1.10405 D39 -1.00234 0.00004 -0.00041 0.00163 0.00122 -1.00112 D40 -1.18987 -0.00003 0.00004 -0.00174 -0.00171 -1.19158 D41 0.87312 0.00000 -0.00023 -0.00140 -0.00163 0.87149 D42 2.92521 -0.00001 -0.00029 -0.00170 -0.00198 2.92322 D43 1.91144 -0.00008 -0.00696 -0.00126 -0.00822 1.90323 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.011584 0.001800 NO RMS Displacement 0.001628 0.001200 NO Predicted change in Energy=-7.982702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.664233 -2.652379 -0.221528 2 6 0 -2.115421 -1.661586 -0.182067 3 1 0 -2.372371 -1.367363 -1.199181 4 1 0 -3.027434 -1.723980 0.411078 5 6 0 -1.146286 -0.671337 0.439866 6 1 0 -0.887671 -1.001383 1.450064 7 6 0 0.131537 -0.525635 -0.376941 8 1 0 -0.108040 -0.155425 -1.375030 9 1 0 0.554824 -1.525005 -0.485384 10 6 0 1.190489 0.356136 0.268775 11 1 0 1.259811 0.141856 1.336855 12 6 0 1.043231 1.838235 0.016682 13 1 0 0.103808 2.186510 0.438066 14 1 0 1.033265 2.042763 -1.053877 15 1 0 1.864592 2.388480 0.473107 16 8 0 -1.773601 0.578844 0.727426 17 8 0 -2.162224 1.194985 -0.499899 18 1 0 -3.119450 1.108379 -0.460632 19 8 0 2.502091 0.004261 -0.283017 20 8 0 2.890285 -1.179671 0.082727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089403 0.000000 3 H 1.763102 1.089546 0.000000 4 H 1.766475 1.089716 1.774604 0.000000 5 C 2.151799 1.518755 2.161993 2.155830 0.000000 6 H 2.474481 2.146413 3.058885 2.486005 1.093760 7 C 2.787828 2.525308 2.766612 3.469309 1.523560 8 H 3.160234 2.778716 2.574279 3.764759 2.153594 9 H 2.502959 2.690886 3.017089 3.698082 2.116273 10 C 4.176242 3.899167 4.221293 4.705104 2.558415 11 H 4.334321 4.117247 4.679954 4.766432 2.693543 12 C 5.249068 4.718615 4.839475 5.423581 3.357234 13 H 5.193830 4.485240 4.630556 5.009723 3.119298 14 H 5.478472 4.939279 4.821662 5.729199 3.787881 15 H 6.192364 5.716012 5.903792 6.391251 4.292897 16 O 3.369462 2.442037 2.803224 2.641054 1.427994 17 O 3.889433 2.874578 2.664354 3.177864 2.323455 18 H 4.039570 2.959455 2.689402 2.964895 2.805648 19 O 4.941636 4.909853 5.145978 5.834744 3.780165 20 O 4.796360 5.035817 5.419784 5.951763 4.084098 6 7 8 9 10 6 H 0.000000 7 C 2.145477 0.000000 8 H 3.050349 1.091162 0.000000 9 H 2.470007 1.090721 1.762558 0.000000 10 C 2.749009 1.521791 2.156379 2.124033 0.000000 11 H 2.435465 2.157694 3.051838 2.568265 1.091566 12 C 3.721075 2.563982 2.690161 3.435402 1.510580 13 H 3.488528 2.832089 2.969318 3.851170 2.135370 14 H 4.384808 2.804999 2.497548 3.644318 2.149149 15 H 4.474435 3.495443 3.711919 4.236692 2.150951 16 O 1.950434 2.463544 2.780929 3.364320 3.007622 17 O 3.201698 2.870015 2.609431 3.844594 3.540510 18 H 3.617000 3.639494 3.391447 4.520576 4.435479 19 O 3.937687 2.430872 2.833863 2.484241 1.465807 20 O 4.021735 2.872237 3.487705 2.428247 2.298395 11 12 13 14 15 11 H 0.000000 12 C 2.160431 0.000000 13 H 2.514911 1.086912 0.000000 14 H 3.062739 1.089967 1.763646 0.000000 15 H 2.481762 1.088911 1.772676 1.772655 0.000000 16 O 3.124733 3.166349 2.488570 3.632436 4.071352 17 O 4.024061 3.309920 2.645335 3.352128 4.311196 18 H 4.831465 4.253050 3.515596 4.297680 5.229837 19 O 2.046015 2.362531 3.321737 2.628149 2.581207 20 O 2.444936 3.538887 4.384278 3.889019 3.733114 16 17 18 19 20 16 O 0.000000 17 O 1.427229 0.000000 18 H 1.871683 0.961938 0.000000 19 O 4.430879 4.818785 5.731697 0.000000 20 O 5.025917 5.613046 6.453473 1.298521 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.657595 -2.659795 -0.220722 2 6 0 -2.110628 -1.669593 -0.188164 3 1 0 -2.364372 -1.381217 -1.207754 4 1 0 -3.024689 -1.730427 0.401983 5 6 0 -1.145472 -0.674375 0.432024 6 1 0 -0.889976 -0.998609 1.444894 7 6 0 0.135069 -0.530785 -0.380892 8 1 0 -0.101504 -0.166291 -1.381798 9 1 0 0.560467 -1.529978 -0.482487 10 6 0 1.190141 0.356239 0.263981 11 1 0 1.255936 0.147747 1.333428 12 6 0 1.041254 1.836721 0.003487 13 1 0 0.099702 2.185591 0.419596 14 1 0 1.034839 2.035551 -1.068172 15 1 0 1.859997 2.390807 0.459969 16 8 0 -1.775981 0.576219 0.710657 17 8 0 -2.161185 1.185165 -0.521328 18 1 0 -3.118397 1.097104 -0.485084 19 8 0 2.504350 0.003724 -0.281161 20 8 0 2.893243 -1.177574 0.092274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6126781 0.9670397 0.7669525 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.7413335085 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.7290271416 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000034 0.000002 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865839245 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004924 0.000014189 0.000005307 2 6 -0.000017888 0.000006854 -0.000001113 3 1 -0.000000431 -0.000005359 0.000015297 4 1 0.000013428 -0.000002212 -0.000013501 5 6 -0.000000145 -0.000044217 0.000009675 6 1 0.000001391 0.000003041 -0.000006629 7 6 0.000015195 0.000003570 -0.000014578 8 1 -0.000002019 -0.000008523 0.000015734 9 1 -0.000012621 0.000009051 -0.000000862 10 6 0.000094764 -0.000027063 0.000001097 11 1 -0.000009687 0.000004142 -0.000017868 12 6 -0.000011792 0.000028634 -0.000015180 13 1 0.000015678 -0.000004078 -0.000002034 14 1 -0.000002662 0.000002251 0.000013893 15 1 -0.000011106 -0.000005603 -0.000007745 16 8 0.000032021 -0.000000609 -0.000011451 17 8 -0.000077294 -0.000008131 0.000018387 18 1 0.000058789 0.000014364 -0.000022499 19 8 -0.000045588 -0.000007122 0.000043405 20 8 -0.000035110 0.000026822 -0.000009338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094764 RMS 0.000023859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089398 RMS 0.000016027 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.89D-07 DEPred=-7.98D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.00D-02 DXMaxT set to 4.98D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00287 0.00390 0.00446 0.00468 0.00615 Eigenvalues --- 0.00715 0.01270 0.03557 0.03984 0.04212 Eigenvalues --- 0.04752 0.04863 0.05053 0.05584 0.05693 Eigenvalues --- 0.05716 0.05834 0.07644 0.08065 0.08536 Eigenvalues --- 0.12392 0.15905 0.15982 0.15999 0.16009 Eigenvalues --- 0.16035 0.16081 0.16244 0.17261 0.18375 Eigenvalues --- 0.20287 0.20760 0.25313 0.25554 0.28898 Eigenvalues --- 0.29473 0.29995 0.30297 0.33074 0.33708 Eigenvalues --- 0.33865 0.34012 0.34101 0.34138 0.34168 Eigenvalues --- 0.34202 0.34243 0.34398 0.35023 0.35962 Eigenvalues --- 0.37472 0.43206 0.51798 0.57431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.89076084D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89490 0.05466 0.04195 0.00952 -0.00103 Iteration 1 RMS(Cart)= 0.00078167 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05867 -0.00001 -0.00001 -0.00003 -0.00004 2.05863 R2 2.05894 -0.00002 0.00000 -0.00005 -0.00005 2.05889 R3 2.05927 -0.00002 -0.00001 -0.00005 -0.00005 2.05921 R4 2.87003 0.00000 0.00003 -0.00005 -0.00003 2.87000 R5 2.06691 -0.00001 0.00001 -0.00005 -0.00004 2.06687 R6 2.87911 -0.00001 0.00002 -0.00005 -0.00003 2.87908 R7 2.69852 0.00000 -0.00004 0.00005 0.00001 2.69853 R8 2.06200 -0.00002 0.00001 -0.00007 -0.00006 2.06194 R9 2.06116 -0.00001 0.00000 -0.00006 -0.00005 2.06111 R10 2.87577 0.00001 -0.00001 0.00006 0.00006 2.87583 R11 2.06276 -0.00002 0.00000 -0.00006 -0.00006 2.06270 R12 2.85458 0.00002 0.00001 0.00008 0.00009 2.85467 R13 2.76997 -0.00009 0.00001 -0.00030 -0.00029 2.76968 R14 2.05397 -0.00002 -0.00001 -0.00004 -0.00004 2.05392 R15 2.05974 -0.00001 0.00000 -0.00005 -0.00005 2.05969 R16 2.05774 -0.00001 -0.00001 -0.00003 -0.00004 2.05770 R17 2.69707 0.00001 -0.00002 -0.00005 -0.00007 2.69700 R18 1.81780 -0.00006 -0.00002 -0.00010 -0.00011 1.81768 R19 2.45385 -0.00004 -0.00009 0.00008 -0.00002 2.45383 A1 1.88542 0.00000 0.00001 0.00000 0.00000 1.88542 A2 1.89048 0.00000 0.00000 -0.00002 -0.00003 1.89045 A3 1.92149 -0.00001 0.00001 -0.00006 -0.00005 1.92144 A4 1.90309 -0.00001 -0.00002 0.00001 -0.00001 1.90308 A5 1.93552 0.00000 0.00001 0.00001 0.00002 1.93554 A6 1.92675 0.00001 0.00000 0.00007 0.00006 1.92682 A7 1.90959 0.00000 0.00001 0.00001 0.00002 1.90961 A8 1.95843 0.00003 0.00000 0.00011 0.00011 1.95855 A9 1.95300 0.00000 0.00000 0.00000 0.00000 1.95300 A10 1.90256 0.00000 -0.00001 -0.00001 -0.00002 1.90254 A11 1.75388 0.00001 0.00000 0.00002 0.00002 1.75389 A12 1.97434 -0.00002 -0.00001 -0.00014 -0.00014 1.97420 A13 1.91632 0.00000 0.00001 -0.00005 -0.00004 1.91628 A14 1.86624 0.00000 -0.00003 0.00000 -0.00003 1.86621 A15 1.99495 -0.00001 0.00006 -0.00015 -0.00009 1.99487 A16 1.88087 0.00000 -0.00003 0.00005 0.00002 1.88089 A17 1.92231 0.00000 -0.00001 0.00004 0.00003 1.92234 A18 1.87868 0.00001 -0.00001 0.00012 0.00011 1.87878 A19 1.92371 0.00000 -0.00002 -0.00007 -0.00009 1.92362 A20 2.01513 0.00000 0.00004 -0.00009 -0.00005 2.01508 A21 1.90057 -0.00001 -0.00005 0.00010 0.00005 1.90062 A22 1.94130 0.00000 0.00002 -0.00007 -0.00004 1.94126 A23 1.83837 0.00000 -0.00001 0.00001 -0.00001 1.83836 A24 1.83375 0.00002 0.00001 0.00015 0.00017 1.83392 A25 1.91128 0.00000 0.00001 -0.00002 -0.00001 1.91127 A26 1.92721 0.00001 -0.00001 0.00007 0.00006 1.92727 A27 1.93083 0.00000 0.00002 -0.00002 -0.00001 1.93083 A28 1.88889 0.00000 -0.00002 0.00003 0.00001 1.88890 A29 1.90448 0.00000 0.00000 -0.00005 -0.00005 1.90443 A30 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A31 1.90117 0.00001 0.00001 0.00008 0.00009 1.90126 A32 1.76908 0.00004 0.00006 0.00019 0.00025 1.76933 A33 1.96096 -0.00005 0.00003 -0.00013 -0.00010 1.96087 D1 -1.03383 0.00000 -0.00004 0.00011 0.00007 -1.03376 D2 1.08017 0.00001 -0.00004 0.00018 0.00013 1.08031 D3 -2.96187 -0.00001 -0.00005 0.00009 0.00004 -2.96183 D4 -3.11945 0.00000 -0.00006 0.00015 0.00009 -3.11937 D5 -1.00545 0.00001 -0.00006 0.00021 0.00015 -1.00530 D6 1.23569 -0.00001 -0.00007 0.00012 0.00006 1.23575 D7 1.05252 0.00000 -0.00004 0.00009 0.00005 1.05257 D8 -3.11666 0.00001 -0.00004 0.00015 0.00011 -3.11655 D9 -0.87552 -0.00001 -0.00005 0.00006 0.00002 -0.87550 D10 1.06573 -0.00001 -0.00007 -0.00053 -0.00061 1.06513 D11 -0.97019 0.00000 -0.00002 -0.00057 -0.00059 -0.97078 D12 -3.04735 -0.00001 -0.00003 -0.00063 -0.00066 -3.04800 D13 -3.09940 0.00000 -0.00006 -0.00046 -0.00052 -3.09993 D14 1.14786 0.00001 -0.00001 -0.00050 -0.00051 1.14735 D15 -0.92930 0.00000 -0.00001 -0.00056 -0.00057 -0.92987 D16 -1.16412 -0.00001 -0.00007 -0.00052 -0.00059 -1.16471 D17 3.08314 0.00000 -0.00002 -0.00056 -0.00058 3.08256 D18 1.00598 -0.00001 -0.00002 -0.00062 -0.00064 1.00534 D19 -1.14138 0.00000 -0.00005 0.00009 0.00004 -1.14134 D20 3.11685 0.00000 -0.00007 0.00007 0.00001 3.11686 D21 1.09131 0.00001 -0.00005 0.00013 0.00008 1.09139 D22 0.73864 0.00000 0.00026 -0.00130 -0.00104 0.73759 D23 -1.47907 0.00000 0.00021 -0.00107 -0.00086 -1.47993 D24 2.74715 -0.00001 0.00021 -0.00128 -0.00107 2.74608 D25 2.90554 0.00000 0.00032 -0.00145 -0.00113 2.90442 D26 0.68783 0.00000 0.00027 -0.00121 -0.00095 0.68689 D27 -1.36913 -0.00001 0.00026 -0.00142 -0.00116 -1.37029 D28 -1.33149 0.00000 0.00027 -0.00130 -0.00102 -1.33251 D29 2.73399 0.00001 0.00022 -0.00107 -0.00084 2.73315 D30 0.67703 -0.00001 0.00022 -0.00127 -0.00105 0.67597 D31 1.08839 0.00000 -0.00019 0.00070 0.00051 1.08890 D32 -0.98986 0.00000 -0.00017 0.00063 0.00047 -0.98939 D33 -3.09503 0.00000 -0.00017 0.00061 0.00044 -3.09459 D34 -1.12042 0.00001 -0.00022 0.00093 0.00072 -1.11970 D35 3.08451 0.00001 -0.00020 0.00087 0.00067 3.08519 D36 0.97934 0.00000 -0.00020 0.00085 0.00065 0.97999 D37 -3.10088 0.00000 -0.00022 0.00087 0.00066 -3.10023 D38 1.10405 0.00000 -0.00020 0.00081 0.00061 1.10466 D39 -1.00112 0.00000 -0.00020 0.00079 0.00059 -1.00054 D40 -1.19158 0.00001 0.00019 0.00122 0.00141 -1.19017 D41 0.87149 0.00000 0.00014 0.00119 0.00133 0.87281 D42 2.92322 0.00001 0.00016 0.00118 0.00135 2.92457 D43 1.90323 0.00000 -0.00039 -0.00075 -0.00114 1.90209 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002492 0.001800 NO RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-8.798968D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.664386 -2.652331 -0.222423 2 6 0 -2.115426 -1.661516 -0.182411 3 1 0 -2.372450 -1.366753 -1.199321 4 1 0 -3.027364 -1.724117 0.410777 5 6 0 -1.146040 -0.671774 0.439903 6 1 0 -0.887289 -1.002405 1.449850 7 6 0 0.131670 -0.525622 -0.376972 8 1 0 -0.108109 -0.155341 -1.374951 9 1 0 0.555166 -1.524855 -0.485581 10 6 0 1.190356 0.356426 0.268875 11 1 0 1.258940 0.142707 1.337082 12 6 0 1.043209 1.838444 0.015971 13 1 0 0.103833 2.187005 0.437169 14 1 0 1.033285 2.042461 -1.054659 15 1 0 1.864565 2.388863 0.472144 16 8 0 -1.773105 0.578359 0.728244 17 8 0 -2.161902 1.195297 -0.498581 18 1 0 -3.119026 1.107993 -0.459855 19 8 0 2.502145 0.004133 -0.281792 20 8 0 2.889130 -1.180287 0.083621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089381 0.000000 3 H 1.763064 1.089519 0.000000 4 H 1.766418 1.089689 1.774552 0.000000 5 C 2.151736 1.518741 2.161974 2.155842 0.000000 6 H 2.474396 2.146398 3.058849 2.486054 1.093738 7 C 2.787938 2.525382 2.766654 3.469357 1.523545 8 H 3.159950 2.778496 2.574025 3.764563 2.153532 9 H 2.503371 2.691217 3.017507 3.698335 2.116216 10 C 4.176548 3.899224 4.221200 4.705099 2.558358 11 H 4.334758 4.117090 4.679615 4.766075 2.692998 12 C 5.249282 4.718692 4.839105 5.423769 3.357636 13 H 5.194308 4.485545 4.630256 5.010187 3.120065 14 H 5.478241 4.939094 4.821068 5.729178 3.788171 15 H 6.192702 5.716148 5.903452 6.391505 4.293283 16 O 3.369413 2.442032 2.803245 2.641088 1.427999 17 O 3.889476 2.874631 2.664482 3.177881 2.323505 18 H 4.038860 2.958779 2.688597 2.964329 2.805318 19 O 4.941691 4.909810 5.146150 5.834550 3.779808 20 O 4.795319 5.034673 5.418941 5.950435 4.082661 6 7 8 9 10 6 H 0.000000 7 C 2.145432 0.000000 8 H 3.050269 1.091130 0.000000 9 H 2.469721 1.090693 1.762522 0.000000 10 C 2.749133 1.521822 2.156405 2.124121 0.000000 11 H 2.435220 2.157633 3.051685 2.568689 1.091534 12 C 3.721996 2.564004 2.689865 3.435334 1.510625 13 H 3.490012 2.832304 2.969054 3.851373 2.135386 14 H 4.385473 2.804856 2.497138 3.643925 2.149215 15 H 4.475411 3.495447 3.711628 4.236621 2.150971 16 O 1.950435 2.463421 2.780999 3.364182 3.007054 17 O 3.201705 2.869987 2.609657 3.844717 3.539820 18 H 3.616823 3.639038 3.391023 4.520203 4.434713 19 O 3.937000 2.430813 2.834406 2.483962 1.465652 20 O 4.019896 2.871291 3.487318 2.426954 2.298182 11 12 13 14 15 11 H 0.000000 12 C 2.160416 0.000000 13 H 2.514611 1.086889 0.000000 14 H 3.062745 1.089940 1.763611 0.000000 15 H 2.481958 1.088890 1.772610 1.772611 0.000000 16 O 3.123102 3.166507 2.489049 3.632928 4.071382 17 O 4.022407 3.309250 2.644366 3.352034 4.310376 18 H 4.829839 4.252548 3.515074 4.297524 5.229286 19 O 2.045853 2.362595 3.321707 2.628622 2.581059 20 O 2.445199 3.539031 4.384237 3.889209 3.733567 16 17 18 19 20 16 O 0.000000 17 O 1.427192 0.000000 18 H 1.871790 0.961877 0.000000 19 O 4.430313 4.818631 5.731299 0.000000 20 O 5.024421 5.612066 6.452095 1.298513 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.657851 -2.659599 -0.222007 2 6 0 -2.110695 -1.669354 -0.188842 3 1 0 -2.364540 -1.380384 -1.208210 4 1 0 -3.024662 -1.730379 0.401380 5 6 0 -1.145225 -0.674705 0.431734 6 1 0 -0.889566 -0.999576 1.444335 7 6 0 0.135179 -0.530686 -0.381292 8 1 0 -0.101617 -0.166071 -1.382066 9 1 0 0.560741 -1.529757 -0.483109 10 6 0 1.190045 0.356545 0.263705 11 1 0 1.255130 0.148569 1.333264 12 6 0 1.041323 1.836959 0.002467 13 1 0 0.099850 2.186137 0.418437 14 1 0 1.034923 2.035321 -1.069252 15 1 0 1.860102 2.391166 0.458689 16 8 0 -1.775424 0.575861 0.711224 17 8 0 -2.160825 1.185672 -0.520227 18 1 0 -3.117934 1.096949 -0.484489 19 8 0 2.504403 0.003586 -0.280369 20 8 0 2.892053 -1.178236 0.092671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6121951 0.9673701 0.7670966 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.7633408557 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.7510340603 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 -0.000002 0.000050 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865839337 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000004 -0.000000609 0.000000534 2 6 0.000001530 0.000006271 0.000001067 3 1 -0.000003236 -0.000000656 -0.000003452 4 1 0.000001002 0.000000474 0.000000888 5 6 -0.000001650 -0.000016594 -0.000006124 6 1 0.000002035 0.000000855 0.000006101 7 6 -0.000008769 0.000005427 -0.000002648 8 1 -0.000002645 0.000000129 -0.000003159 9 1 -0.000000419 0.000000369 -0.000000521 10 6 0.000020940 -0.000015249 -0.000002290 11 1 -0.000009493 0.000006922 0.000007696 12 6 0.000003302 -0.000002880 -0.000006378 13 1 0.000001709 -0.000004512 0.000002323 14 1 -0.000000262 0.000001103 -0.000002634 15 1 0.000001685 0.000000254 0.000000145 16 8 0.000001619 0.000006174 0.000012029 17 8 0.000000604 0.000000032 -0.000012362 18 1 -0.000003330 0.000001316 0.000001825 19 8 0.000000313 -0.000007836 0.000012622 20 8 -0.000004939 0.000019008 -0.000005660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020940 RMS 0.000006485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020905 RMS 0.000004479 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.23D-08 DEPred=-8.80D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.79D-03 DXMaxT set to 4.98D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00392 0.00444 0.00465 0.00657 Eigenvalues --- 0.00730 0.01276 0.03518 0.03987 0.04220 Eigenvalues --- 0.04753 0.04873 0.05136 0.05585 0.05693 Eigenvalues --- 0.05712 0.05832 0.07623 0.08158 0.08540 Eigenvalues --- 0.12391 0.15901 0.15935 0.16001 0.16006 Eigenvalues --- 0.16012 0.16187 0.16233 0.17869 0.18461 Eigenvalues --- 0.20246 0.20860 0.24833 0.25391 0.28895 Eigenvalues --- 0.29254 0.30041 0.30735 0.33138 0.33700 Eigenvalues --- 0.33902 0.34050 0.34128 0.34154 0.34186 Eigenvalues --- 0.34205 0.34281 0.34821 0.35364 0.36288 Eigenvalues --- 0.37660 0.42858 0.51856 0.58164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.09250714D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19512 -0.10522 -0.04944 -0.03269 -0.00777 Iteration 1 RMS(Cart)= 0.00069496 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 R2 2.05889 0.00000 -0.00001 0.00001 0.00000 2.05889 R3 2.05921 0.00000 0.00000 -0.00001 -0.00001 2.05920 R4 2.87000 0.00000 -0.00002 0.00000 -0.00002 2.86998 R5 2.06687 0.00001 -0.00002 0.00002 0.00001 2.06687 R6 2.87908 0.00000 -0.00002 0.00001 -0.00001 2.87907 R7 2.69853 0.00001 0.00004 0.00000 0.00003 2.69856 R8 2.06194 0.00000 -0.00002 0.00001 0.00000 2.06194 R9 2.06111 0.00000 -0.00001 0.00000 -0.00002 2.06109 R10 2.87583 0.00001 0.00002 0.00004 0.00006 2.87589 R11 2.06270 0.00001 -0.00001 0.00002 0.00000 2.06270 R12 2.85467 0.00000 0.00001 -0.00001 0.00000 2.85467 R13 2.76968 -0.00001 -0.00006 -0.00004 -0.00011 2.76957 R14 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R15 2.05969 0.00000 -0.00001 0.00001 0.00000 2.05968 R16 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R17 2.69700 0.00001 0.00000 0.00000 0.00000 2.69700 R18 1.81768 0.00000 -0.00001 -0.00001 -0.00001 1.81767 R19 2.45383 -0.00002 0.00007 -0.00008 -0.00001 2.45382 A1 1.88542 0.00000 0.00000 0.00001 0.00000 1.88542 A2 1.89045 0.00000 0.00000 -0.00001 -0.00001 1.89044 A3 1.92144 0.00000 -0.00002 0.00000 -0.00002 1.92142 A4 1.90308 0.00000 0.00001 -0.00002 0.00000 1.90308 A5 1.93554 0.00000 0.00000 0.00004 0.00004 1.93558 A6 1.92682 0.00000 0.00002 -0.00002 0.00000 1.92681 A7 1.90961 0.00000 0.00000 0.00005 0.00004 1.90965 A8 1.95855 0.00001 0.00002 0.00005 0.00007 1.95862 A9 1.95300 0.00000 0.00000 0.00000 0.00000 1.95301 A10 1.90254 0.00000 0.00001 -0.00003 -0.00002 1.90252 A11 1.75389 0.00000 0.00000 -0.00002 -0.00002 1.75387 A12 1.97420 0.00000 -0.00003 -0.00005 -0.00008 1.97412 A13 1.91628 0.00000 -0.00002 0.00002 0.00001 1.91629 A14 1.86621 0.00000 0.00002 -0.00003 -0.00001 1.86620 A15 1.99487 -0.00001 -0.00007 -0.00003 -0.00010 1.99477 A16 1.88089 0.00000 0.00003 -0.00001 0.00002 1.88091 A17 1.92234 0.00000 0.00001 0.00003 0.00004 1.92238 A18 1.87878 0.00000 0.00003 0.00002 0.00005 1.87883 A19 1.92362 0.00000 -0.00001 -0.00002 -0.00003 1.92359 A20 2.01508 -0.00001 -0.00004 -0.00006 -0.00010 2.01498 A21 1.90062 0.00001 0.00005 0.00011 0.00017 1.90079 A22 1.94126 0.00000 -0.00003 -0.00007 -0.00010 1.94116 A23 1.83836 0.00000 0.00001 0.00008 0.00009 1.83846 A24 1.83392 -0.00001 0.00002 -0.00004 -0.00002 1.83390 A25 1.91127 -0.00001 -0.00001 -0.00006 -0.00007 1.91120 A26 1.92727 0.00000 0.00002 0.00003 0.00005 1.92732 A27 1.93083 0.00000 -0.00002 0.00001 -0.00001 1.93082 A28 1.88890 0.00000 0.00002 0.00001 0.00003 1.88892 A29 1.90443 0.00000 -0.00001 0.00000 -0.00001 1.90441 A30 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A31 1.90126 -0.00001 0.00000 -0.00004 -0.00004 1.90123 A32 1.76933 0.00000 0.00000 0.00000 0.00000 1.76933 A33 1.96087 0.00000 -0.00004 0.00004 0.00001 1.96087 D1 -1.03376 0.00000 0.00004 -0.00013 -0.00008 -1.03384 D2 1.08031 0.00000 0.00006 -0.00009 -0.00003 1.08028 D3 -2.96183 0.00000 0.00004 -0.00012 -0.00008 -2.96191 D4 -3.11937 0.00000 0.00006 -0.00016 -0.00010 -3.11946 D5 -1.00530 0.00000 0.00008 -0.00013 -0.00005 -1.00534 D6 1.23575 0.00000 0.00006 -0.00016 -0.00009 1.23566 D7 1.05257 0.00000 0.00004 -0.00015 -0.00011 1.05245 D8 -3.11655 0.00000 0.00006 -0.00012 -0.00006 -3.11661 D9 -0.87550 0.00000 0.00004 -0.00015 -0.00011 -0.87561 D10 1.06513 0.00000 -0.00008 -0.00028 -0.00035 1.06478 D11 -0.97078 0.00000 -0.00011 -0.00026 -0.00037 -0.97116 D12 -3.04800 0.00000 -0.00013 -0.00024 -0.00037 -3.04837 D13 -3.09993 0.00000 -0.00007 -0.00020 -0.00027 -3.10019 D14 1.14735 0.00000 -0.00010 -0.00019 -0.00029 1.14706 D15 -0.92987 0.00000 -0.00012 -0.00017 -0.00028 -0.93015 D16 -1.16471 0.00000 -0.00007 -0.00027 -0.00035 -1.16506 D17 3.08256 0.00000 -0.00011 -0.00026 -0.00037 3.08219 D18 1.00534 0.00000 -0.00013 -0.00024 -0.00036 1.00498 D19 -1.14134 0.00000 0.00004 0.00021 0.00026 -1.14108 D20 3.11686 0.00000 0.00005 0.00017 0.00022 3.11707 D21 1.09139 0.00001 0.00005 0.00024 0.00029 1.09168 D22 0.73759 -0.00001 -0.00041 -0.00065 -0.00107 0.73653 D23 -1.47993 0.00000 -0.00033 -0.00050 -0.00083 -1.48077 D24 2.74608 0.00000 -0.00037 -0.00050 -0.00087 2.74521 D25 2.90442 -0.00001 -0.00048 -0.00062 -0.00110 2.90331 D26 0.68689 0.00000 -0.00040 -0.00047 -0.00087 0.68602 D27 -1.37029 0.00000 -0.00044 -0.00047 -0.00091 -1.37119 D28 -1.33251 -0.00001 -0.00042 -0.00061 -0.00103 -1.33354 D29 2.73315 0.00000 -0.00034 -0.00046 -0.00079 2.73235 D30 0.67597 0.00000 -0.00038 -0.00045 -0.00083 0.67514 D31 1.08890 0.00000 0.00025 0.00004 0.00029 1.08919 D32 -0.98939 0.00000 0.00023 0.00004 0.00027 -0.98912 D33 -3.09459 0.00000 0.00022 0.00000 0.00023 -3.09437 D34 -1.11970 0.00000 0.00032 0.00017 0.00049 -1.11921 D35 3.08519 0.00000 0.00030 0.00017 0.00047 3.08566 D36 0.97999 0.00000 0.00029 0.00013 0.00043 0.98041 D37 -3.10023 0.00000 0.00031 0.00012 0.00043 -3.09979 D38 1.10466 0.00000 0.00029 0.00012 0.00041 1.10507 D39 -1.00054 0.00000 0.00028 0.00009 0.00037 -1.00017 D40 -1.19017 0.00000 0.00013 0.00002 0.00015 -1.19002 D41 0.87281 0.00000 0.00015 0.00010 0.00025 0.87307 D42 2.92457 0.00000 0.00013 0.00005 0.00018 2.92475 D43 1.90209 0.00000 -0.00002 0.00034 0.00032 1.90241 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002794 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-1.749958D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.664464 -2.652305 -0.223306 2 6 0 -2.115454 -1.661491 -0.182736 3 1 0 -2.372709 -1.366253 -1.199450 4 1 0 -3.027251 -1.724343 0.410630 5 6 0 -1.145888 -0.672108 0.439843 6 1 0 -0.886982 -1.003157 1.449617 7 6 0 0.131712 -0.525603 -0.377132 8 1 0 -0.108221 -0.155168 -1.375016 9 1 0 0.555353 -1.524742 -0.485951 10 6 0 1.190250 0.356546 0.268897 11 1 0 1.258123 0.143353 1.337257 12 6 0 1.043311 1.838469 0.015306 13 1 0 0.103893 2.187252 0.436209 14 1 0 1.033609 2.042064 -1.055405 15 1 0 1.864619 2.389001 0.471429 16 8 0 -1.772798 0.577973 0.728821 17 8 0 -2.162018 1.195271 -0.497688 18 1 0 -3.119143 1.108260 -0.458500 19 8 0 2.502305 0.004014 -0.280833 20 8 0 2.888954 -1.180349 0.085100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089380 0.000000 3 H 1.763065 1.089520 0.000000 4 H 1.766403 1.089683 1.774545 0.000000 5 C 2.151712 1.518730 2.161992 2.155824 0.000000 6 H 2.474436 2.146421 3.058885 2.486032 1.093741 7 C 2.787969 2.525428 2.766772 3.469380 1.523540 8 H 3.159750 2.778403 2.573996 3.764516 2.153531 9 H 2.503590 2.691440 3.017904 3.698479 2.116199 10 C 4.176702 3.899247 4.221227 4.705051 2.558299 11 H 4.335040 4.116900 4.679395 4.765644 2.692508 12 C 5.249383 4.718764 4.838912 5.423964 3.357949 13 H 5.194551 4.485690 4.629939 5.010518 3.120562 14 H 5.478055 4.939076 4.820828 5.729369 3.788497 15 H 6.192887 5.716240 5.903280 6.391689 4.293547 16 O 3.369418 2.442038 2.803237 2.641128 1.428015 17 O 3.889304 2.874449 2.664257 3.177706 2.323487 18 H 4.038967 2.958878 2.688751 2.964366 2.805435 19 O 4.941791 4.909911 5.146577 5.834495 3.779660 20 O 4.795350 5.034613 5.419384 5.950074 4.082169 6 7 8 9 10 6 H 0.000000 7 C 2.145416 0.000000 8 H 3.050264 1.091129 0.000000 9 H 2.469576 1.090684 1.762526 0.000000 10 C 2.749143 1.521855 2.156462 2.124179 0.000000 11 H 2.434869 2.157645 3.051629 2.569147 1.091536 12 C 3.722649 2.563953 2.689537 3.435192 1.510627 13 H 3.491066 2.832292 2.968579 3.851376 2.135334 14 H 4.386021 2.804708 2.496749 3.643503 2.149251 15 H 4.476036 3.495417 3.711368 4.236524 2.150969 16 O 1.950433 2.463366 2.781087 3.364129 3.006695 17 O 3.201688 2.870042 2.609880 3.844830 3.539607 18 H 3.616840 3.639256 3.391445 4.520549 4.434529 19 O 3.936511 2.430942 2.835035 2.483907 1.465596 20 O 4.018830 2.871364 3.487979 2.427015 2.298135 11 12 13 14 15 11 H 0.000000 12 C 2.160351 0.000000 13 H 2.514291 1.086884 0.000000 14 H 3.062734 1.089938 1.763622 0.000000 15 H 2.482021 1.088890 1.772597 1.772615 0.000000 16 O 3.121790 3.166768 2.489451 3.633586 4.071471 17 O 4.021309 3.309230 2.643964 3.352632 4.310219 18 H 4.828690 4.252495 3.514639 4.298096 5.229048 19 O 2.045878 2.362538 3.321605 2.628817 2.580834 20 O 2.445341 3.539002 4.384129 3.889345 3.733467 16 17 18 19 20 16 O 0.000000 17 O 1.427192 0.000000 18 H 1.871785 0.961870 0.000000 19 O 4.430049 4.818925 5.731632 0.000000 20 O 5.023744 5.612089 6.452167 1.298507 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.658108 -2.659403 -0.223321 2 6 0 -2.110852 -1.669138 -0.189426 3 1 0 -2.365031 -1.379556 -1.208537 4 1 0 -3.024615 -1.730441 0.401071 5 6 0 -1.145083 -0.674971 0.431430 6 1 0 -0.889170 -1.000396 1.443792 7 6 0 0.135126 -0.530563 -0.381826 8 1 0 -0.101920 -0.165660 -1.382435 9 1 0 0.560772 -1.529549 -0.484022 10 6 0 1.189959 0.356640 0.263342 11 1 0 1.254443 0.149055 1.333015 12 6 0 1.041492 1.836995 0.001614 13 1 0 0.100040 2.186389 0.417437 14 1 0 1.035202 2.035065 -1.070157 15 1 0 1.860301 2.391218 0.457760 16 8 0 -1.775036 0.575545 0.711781 17 8 0 -2.160972 1.185886 -0.519240 18 1 0 -3.118084 1.097500 -0.482943 19 8 0 2.504501 0.003448 -0.279985 20 8 0 2.891798 -1.178379 0.093386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6121937 0.9674120 0.7671148 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.7664252306 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.7541184633 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000013 0.000021 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865839355 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000723 -0.000002369 0.000000038 2 6 0.000005897 0.000000329 0.000000431 3 1 -0.000000599 0.000001288 -0.000001039 4 1 -0.000002844 0.000000718 0.000002986 5 6 -0.000005525 0.000000640 -0.000002124 6 1 0.000001086 -0.000002299 0.000002463 7 6 0.000001488 0.000002912 0.000002128 8 1 -0.000000211 -0.000000012 -0.000003289 9 1 0.000002741 -0.000004990 -0.000001795 10 6 -0.000007573 0.000002311 -0.000001597 11 1 0.000000315 0.000000091 0.000004307 12 6 0.000002616 -0.000001456 -0.000000203 13 1 -0.000003806 0.000000356 0.000000447 14 1 0.000001530 0.000000045 -0.000003459 15 1 0.000001479 0.000001453 0.000000744 16 8 0.000000038 -0.000001245 0.000010929 17 8 0.000008733 0.000007714 -0.000014510 18 1 -0.000009434 -0.000001137 0.000002888 19 8 0.000005347 -0.000013502 0.000004505 20 8 -0.000002002 0.000009152 -0.000003849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014510 RMS 0.000004469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011887 RMS 0.000002687 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.82D-08 DEPred=-1.75D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.28D-03 DXMaxT set to 4.98D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00393 0.00437 0.00502 0.00655 Eigenvalues --- 0.00710 0.01297 0.03576 0.03967 0.04225 Eigenvalues --- 0.04795 0.04887 0.05162 0.05589 0.05692 Eigenvalues --- 0.05726 0.05834 0.07626 0.08234 0.08550 Eigenvalues --- 0.12389 0.15886 0.15986 0.16000 0.16009 Eigenvalues --- 0.16064 0.16185 0.16583 0.17919 0.18497 Eigenvalues --- 0.20257 0.21084 0.24562 0.25546 0.29016 Eigenvalues --- 0.29078 0.30191 0.30731 0.33185 0.33741 Eigenvalues --- 0.33908 0.34114 0.34152 0.34161 0.34186 Eigenvalues --- 0.34220 0.34322 0.34832 0.35461 0.36439 Eigenvalues --- 0.38626 0.43252 0.52433 0.59004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.32660910D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18960 -0.17717 -0.01815 0.00781 -0.00208 Iteration 1 RMS(Cart)= 0.00038095 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05863 0.00000 0.00000 0.00001 0.00001 2.05864 R2 2.05889 0.00000 0.00000 0.00000 0.00000 2.05889 R3 2.05920 0.00000 0.00000 0.00001 0.00001 2.05921 R4 2.86998 0.00000 0.00000 -0.00002 -0.00002 2.86996 R5 2.06687 0.00000 0.00000 0.00001 0.00001 2.06688 R6 2.87907 0.00000 0.00000 0.00001 0.00000 2.87908 R7 2.69856 0.00000 0.00001 0.00001 0.00002 2.69858 R8 2.06194 0.00000 0.00000 0.00001 0.00001 2.06194 R9 2.06109 0.00001 0.00000 0.00001 0.00001 2.06111 R10 2.87589 0.00000 0.00001 -0.00001 0.00001 2.87589 R11 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R12 2.85467 0.00000 0.00000 0.00001 0.00001 2.85468 R13 2.76957 0.00000 -0.00002 0.00001 -0.00001 2.76956 R14 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R15 2.05968 0.00000 0.00000 0.00001 0.00001 2.05969 R16 2.05770 0.00000 0.00000 0.00000 0.00000 2.05771 R17 2.69700 0.00001 0.00000 0.00005 0.00005 2.69705 R18 1.81767 0.00001 0.00000 0.00001 0.00001 1.81768 R19 2.45382 -0.00001 0.00000 -0.00001 -0.00001 2.45381 A1 1.88542 0.00000 0.00000 0.00001 0.00001 1.88543 A2 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A3 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A4 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A5 1.93558 0.00000 0.00001 -0.00001 0.00000 1.93558 A6 1.92681 0.00000 0.00000 -0.00001 -0.00001 1.92680 A7 1.90965 0.00000 0.00001 -0.00002 -0.00001 1.90964 A8 1.95862 0.00000 0.00001 0.00001 0.00002 1.95864 A9 1.95301 0.00000 0.00000 0.00003 0.00003 1.95304 A10 1.90252 0.00000 0.00000 -0.00002 -0.00003 1.90249 A11 1.75387 0.00000 0.00000 0.00000 0.00000 1.75387 A12 1.97412 0.00000 -0.00002 0.00000 -0.00002 1.97410 A13 1.91629 0.00000 0.00000 0.00002 0.00002 1.91630 A14 1.86620 0.00000 0.00000 0.00001 0.00001 1.86621 A15 1.99477 -0.00001 -0.00002 -0.00003 -0.00005 1.99471 A16 1.88091 0.00000 0.00000 -0.00001 0.00000 1.88091 A17 1.92238 0.00000 0.00001 0.00001 0.00002 1.92239 A18 1.87883 0.00000 0.00001 0.00001 0.00002 1.87885 A19 1.92359 0.00000 0.00000 0.00000 -0.00001 1.92359 A20 2.01498 0.00000 -0.00002 0.00000 -0.00002 2.01496 A21 1.90079 0.00000 0.00003 0.00000 0.00003 1.90082 A22 1.94116 0.00000 -0.00002 0.00000 -0.00001 1.94115 A23 1.83846 0.00000 0.00002 -0.00001 0.00001 1.83847 A24 1.83390 0.00000 0.00000 0.00001 0.00001 1.83391 A25 1.91120 0.00000 -0.00002 0.00000 -0.00002 1.91118 A26 1.92732 0.00000 0.00001 -0.00001 0.00001 1.92733 A27 1.93082 0.00000 0.00000 0.00001 0.00001 1.93083 A28 1.88892 0.00000 0.00001 0.00000 0.00001 1.88893 A29 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A30 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A31 1.90123 0.00000 0.00000 -0.00001 -0.00001 1.90121 A32 1.76933 -0.00001 0.00001 -0.00006 -0.00006 1.76927 A33 1.96087 0.00000 -0.00001 0.00003 0.00002 1.96089 D1 -1.03384 0.00000 -0.00001 -0.00007 -0.00009 -1.03393 D2 1.08028 0.00000 0.00000 -0.00011 -0.00011 1.08017 D3 -2.96191 0.00000 -0.00001 -0.00008 -0.00009 -2.96200 D4 -3.11946 0.00000 -0.00001 -0.00009 -0.00010 -3.11956 D5 -1.00534 0.00000 0.00000 -0.00013 -0.00013 -1.00547 D6 1.23566 0.00000 -0.00002 -0.00009 -0.00011 1.23555 D7 1.05245 0.00000 -0.00002 -0.00007 -0.00009 1.05236 D8 -3.11661 0.00000 -0.00001 -0.00011 -0.00012 -3.11673 D9 -0.87561 0.00000 -0.00002 -0.00008 -0.00010 -0.87571 D10 1.06478 0.00000 -0.00008 -0.00009 -0.00017 1.06461 D11 -0.97116 0.00000 -0.00008 -0.00009 -0.00018 -0.97133 D12 -3.04837 0.00000 -0.00008 -0.00009 -0.00017 -3.04855 D13 -3.10019 0.00000 -0.00006 -0.00013 -0.00019 -3.10038 D14 1.14706 0.00000 -0.00006 -0.00013 -0.00020 1.14686 D15 -0.93015 0.00000 -0.00007 -0.00013 -0.00019 -0.93035 D16 -1.16506 0.00000 -0.00007 -0.00014 -0.00021 -1.16527 D17 3.08219 0.00000 -0.00008 -0.00014 -0.00022 3.08197 D18 1.00498 0.00000 -0.00008 -0.00014 -0.00022 1.00476 D19 -1.14108 0.00000 0.00005 -0.00005 0.00000 -1.14109 D20 3.11707 0.00000 0.00004 -0.00004 0.00000 3.11708 D21 1.09168 0.00000 0.00005 -0.00001 0.00004 1.09172 D22 0.73653 0.00000 -0.00021 -0.00028 -0.00049 0.73604 D23 -1.48077 0.00000 -0.00016 -0.00028 -0.00044 -1.48121 D24 2.74521 0.00000 -0.00017 -0.00030 -0.00047 2.74474 D25 2.90331 0.00000 -0.00022 -0.00027 -0.00049 2.90282 D26 0.68602 0.00000 -0.00017 -0.00028 -0.00045 0.68557 D27 -1.37119 0.00000 -0.00018 -0.00029 -0.00047 -1.37166 D28 -1.33354 0.00000 -0.00020 -0.00027 -0.00048 -1.33402 D29 2.73235 0.00000 -0.00016 -0.00027 -0.00043 2.73192 D30 0.67514 0.00000 -0.00016 -0.00029 -0.00045 0.67469 D31 1.08919 0.00000 0.00006 -0.00011 -0.00005 1.08914 D32 -0.98912 0.00000 0.00006 -0.00011 -0.00005 -0.98918 D33 -3.09437 0.00000 0.00005 -0.00010 -0.00006 -3.09442 D34 -1.11921 0.00000 0.00010 -0.00011 -0.00001 -1.11922 D35 3.08566 0.00000 0.00010 -0.00011 -0.00001 3.08565 D36 0.98041 0.00000 0.00009 -0.00010 -0.00002 0.98040 D37 -3.09979 0.00000 0.00009 -0.00010 -0.00002 -3.09981 D38 1.10507 0.00000 0.00008 -0.00010 -0.00002 1.10506 D39 -1.00017 0.00000 0.00007 -0.00010 -0.00002 -1.00019 D40 -1.19002 0.00000 0.00005 0.00014 0.00019 -1.18983 D41 0.87307 0.00000 0.00007 0.00013 0.00020 0.87327 D42 2.92475 0.00000 0.00006 0.00013 0.00019 2.92494 D43 1.90241 0.00000 0.00015 0.00014 0.00029 1.90269 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-3.647581D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5235 -DE/DX = 0.0 ! ! R7 R(5,16) 1.428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0911 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0907 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5219 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0915 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5106 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4656 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0869 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0899 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4272 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2985 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0267 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3141 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0893 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0383 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9007 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3982 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4148 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2206 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8991 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0061 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.4894 -DE/DX = 0.0 ! ! A12 A(7,5,16) 113.1086 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.7952 -DE/DX = 0.0 ! ! A14 A(5,7,9) 106.9254 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.2918 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.7682 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.1441 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.6492 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.2138 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.4498 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.9071 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.2205 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.3359 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.0749 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.5037 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.4275 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.6279 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2274 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.1149 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8911 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.9322 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3752 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.3498 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.2349 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.8953 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -169.7049 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.7321 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.6019 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 70.7978 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.3011 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.5687 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -50.1689 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 61.0072 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -55.6432 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -174.6588 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -177.6279 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 65.7217 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -53.294 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -66.753 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 176.5966 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 57.581 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.3793 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 178.5952 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 62.5486 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 42.1999 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -84.8417 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 157.2887 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 166.3475 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 39.306 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -78.5636 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -76.4062 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 156.5522 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 38.6826 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.4062 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -56.6727 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -177.2941 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -64.1261 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 176.795 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 56.1736 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -177.605 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 63.3161 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -57.3054 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -68.1833 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 50.023 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 167.5759 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 108.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.664464 -2.652305 -0.223306 2 6 0 -2.115454 -1.661491 -0.182736 3 1 0 -2.372709 -1.366253 -1.199450 4 1 0 -3.027251 -1.724343 0.410630 5 6 0 -1.145888 -0.672108 0.439843 6 1 0 -0.886982 -1.003157 1.449617 7 6 0 0.131712 -0.525603 -0.377132 8 1 0 -0.108221 -0.155168 -1.375016 9 1 0 0.555353 -1.524742 -0.485951 10 6 0 1.190250 0.356546 0.268897 11 1 0 1.258123 0.143353 1.337257 12 6 0 1.043311 1.838469 0.015306 13 1 0 0.103893 2.187252 0.436209 14 1 0 1.033609 2.042064 -1.055405 15 1 0 1.864619 2.389001 0.471429 16 8 0 -1.772798 0.577973 0.728821 17 8 0 -2.162018 1.195271 -0.497688 18 1 0 -3.119143 1.108260 -0.458500 19 8 0 2.502305 0.004014 -0.280833 20 8 0 2.888954 -1.180349 0.085100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089380 0.000000 3 H 1.763065 1.089520 0.000000 4 H 1.766403 1.089683 1.774545 0.000000 5 C 2.151712 1.518730 2.161992 2.155824 0.000000 6 H 2.474436 2.146421 3.058885 2.486032 1.093741 7 C 2.787969 2.525428 2.766772 3.469380 1.523540 8 H 3.159750 2.778403 2.573996 3.764516 2.153531 9 H 2.503590 2.691440 3.017904 3.698479 2.116199 10 C 4.176702 3.899247 4.221227 4.705051 2.558299 11 H 4.335040 4.116900 4.679395 4.765644 2.692508 12 C 5.249383 4.718764 4.838912 5.423964 3.357949 13 H 5.194551 4.485690 4.629939 5.010518 3.120562 14 H 5.478055 4.939076 4.820828 5.729369 3.788497 15 H 6.192887 5.716240 5.903280 6.391689 4.293547 16 O 3.369418 2.442038 2.803237 2.641128 1.428015 17 O 3.889304 2.874449 2.664257 3.177706 2.323487 18 H 4.038967 2.958878 2.688751 2.964366 2.805435 19 O 4.941791 4.909911 5.146577 5.834495 3.779660 20 O 4.795350 5.034613 5.419384 5.950074 4.082169 6 7 8 9 10 6 H 0.000000 7 C 2.145416 0.000000 8 H 3.050264 1.091129 0.000000 9 H 2.469576 1.090684 1.762526 0.000000 10 C 2.749143 1.521855 2.156462 2.124179 0.000000 11 H 2.434869 2.157645 3.051629 2.569147 1.091536 12 C 3.722649 2.563953 2.689537 3.435192 1.510627 13 H 3.491066 2.832292 2.968579 3.851376 2.135334 14 H 4.386021 2.804708 2.496749 3.643503 2.149251 15 H 4.476036 3.495417 3.711368 4.236524 2.150969 16 O 1.950433 2.463366 2.781087 3.364129 3.006695 17 O 3.201688 2.870042 2.609880 3.844830 3.539607 18 H 3.616840 3.639256 3.391445 4.520549 4.434529 19 O 3.936511 2.430942 2.835035 2.483907 1.465596 20 O 4.018830 2.871364 3.487979 2.427015 2.298135 11 12 13 14 15 11 H 0.000000 12 C 2.160351 0.000000 13 H 2.514291 1.086884 0.000000 14 H 3.062734 1.089938 1.763622 0.000000 15 H 2.482021 1.088890 1.772597 1.772615 0.000000 16 O 3.121790 3.166768 2.489451 3.633586 4.071471 17 O 4.021309 3.309230 2.643964 3.352632 4.310219 18 H 4.828690 4.252495 3.514639 4.298096 5.229048 19 O 2.045878 2.362538 3.321605 2.628817 2.580834 20 O 2.445341 3.539002 4.384129 3.889345 3.733467 16 17 18 19 20 16 O 0.000000 17 O 1.427192 0.000000 18 H 1.871785 0.961870 0.000000 19 O 4.430049 4.818925 5.731632 0.000000 20 O 5.023744 5.612089 6.452167 1.298507 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.658108 -2.659403 -0.223321 2 6 0 -2.110852 -1.669138 -0.189426 3 1 0 -2.365031 -1.379556 -1.208537 4 1 0 -3.024615 -1.730441 0.401071 5 6 0 -1.145083 -0.674971 0.431430 6 1 0 -0.889170 -1.000396 1.443792 7 6 0 0.135126 -0.530563 -0.381826 8 1 0 -0.101920 -0.165660 -1.382435 9 1 0 0.560772 -1.529549 -0.484022 10 6 0 1.189959 0.356640 0.263342 11 1 0 1.254443 0.149055 1.333015 12 6 0 1.041492 1.836995 0.001614 13 1 0 0.100040 2.186389 0.417437 14 1 0 1.035202 2.035065 -1.070157 15 1 0 1.860301 2.391218 0.457760 16 8 0 -1.775036 0.575545 0.711781 17 8 0 -2.160972 1.185886 -0.519240 18 1 0 -3.118084 1.097500 -0.482943 19 8 0 2.504501 0.003448 -0.279985 20 8 0 2.891798 -1.178379 0.093386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6121937 0.9674120 0.7671148 ********************************************************************** 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 -- -19.36780 -19.32278 -19.32044 -19.31726 -10.35686 Alpha occ. eigenvalues -- -10.35433 -10.29494 -10.28877 -10.28036 -1.30361 Alpha occ. eigenvalues -- -1.24615 -1.03175 -0.98767 -0.89265 -0.84929 Alpha occ. eigenvalues -- -0.80151 -0.71689 -0.69977 -0.63214 -0.61438 Alpha occ. eigenvalues -- -0.60036 -0.59252 -0.57395 -0.55571 -0.53452 Alpha occ. eigenvalues -- -0.51549 -0.50043 -0.48631 -0.47703 -0.47551 Alpha occ. eigenvalues -- -0.44715 -0.43874 -0.43363 -0.39901 -0.37004 Alpha occ. eigenvalues -- -0.36312 -0.35657 Alpha virt. eigenvalues -- 0.02502 0.03556 0.03788 0.04255 0.05201 Alpha virt. eigenvalues -- 0.05532 0.05859 0.06473 0.06856 0.07760 Alpha virt. eigenvalues -- 0.08169 0.08860 0.10646 0.10846 0.11334 Alpha virt. eigenvalues -- 0.11501 0.12029 0.12497 0.12895 0.13163 Alpha virt. eigenvalues -- 0.13976 0.14137 0.14617 0.14790 0.15152 Alpha virt. eigenvalues -- 0.15629 0.15987 0.16144 0.16381 0.17398 Alpha virt. eigenvalues -- 0.18156 0.18773 0.19701 0.19991 0.20577 Alpha virt. eigenvalues -- 0.21276 0.21858 0.22617 0.22834 0.23185 Alpha virt. eigenvalues -- 0.23614 0.24080 0.24635 0.24983 0.25784 Alpha virt. eigenvalues -- 0.26044 0.26464 0.26637 0.27396 0.28378 Alpha virt. eigenvalues -- 0.28669 0.29191 0.29388 0.29654 0.30285 Alpha virt. eigenvalues -- 0.31036 0.31493 0.31770 0.32599 0.32684 Alpha virt. eigenvalues -- 0.33435 0.33548 0.33825 0.34805 0.35215 Alpha virt. eigenvalues -- 0.35683 0.36595 0.37156 0.37265 0.38290 Alpha virt. eigenvalues -- 0.38802 0.39139 0.39634 0.40377 0.40760 Alpha virt. eigenvalues -- 0.40925 0.41919 0.42141 0.42237 0.42512 Alpha virt. eigenvalues -- 0.43124 0.43549 0.44062 0.44294 0.44416 Alpha virt. eigenvalues -- 0.45297 0.45760 0.46085 0.46754 0.46942 Alpha virt. eigenvalues -- 0.47426 0.48203 0.48904 0.49222 0.50168 Alpha virt. eigenvalues -- 0.50747 0.51151 0.51555 0.52317 0.52882 Alpha virt. eigenvalues -- 0.53462 0.54142 0.54445 0.54810 0.55431 Alpha virt. eigenvalues -- 0.56396 0.57341 0.57612 0.58656 0.59344 Alpha virt. eigenvalues -- 0.59675 0.59873 0.60077 0.60719 0.61065 Alpha virt. eigenvalues -- 0.61929 0.62642 0.63684 0.64214 0.65453 Alpha virt. eigenvalues -- 0.65781 0.66129 0.67543 0.68740 0.69051 Alpha virt. eigenvalues -- 0.70679 0.70809 0.71586 0.72395 0.73210 Alpha virt. eigenvalues -- 0.74326 0.75056 0.75398 0.76135 0.76749 Alpha virt. eigenvalues -- 0.77214 0.78248 0.79152 0.79428 0.80099 Alpha virt. eigenvalues -- 0.80333 0.81217 0.81726 0.81919 0.82745 Alpha virt. eigenvalues -- 0.83304 0.83884 0.84561 0.85495 0.85932 Alpha virt. eigenvalues -- 0.86326 0.86693 0.87678 0.87996 0.88396 Alpha virt. eigenvalues -- 0.89258 0.89797 0.90533 0.91155 0.91774 Alpha virt. eigenvalues -- 0.92387 0.92785 0.93002 0.94920 0.95748 Alpha virt. eigenvalues -- 0.95981 0.97162 0.97304 0.98129 0.98346 Alpha virt. eigenvalues -- 0.98909 1.00166 1.00626 1.00922 1.01581 Alpha virt. eigenvalues -- 1.01789 1.02394 1.02818 1.03470 1.04045 Alpha virt. eigenvalues -- 1.04610 1.04973 1.05897 1.07496 1.08268 Alpha virt. eigenvalues -- 1.08672 1.09253 1.10399 1.10615 1.11195 Alpha virt. eigenvalues -- 1.11948 1.12341 1.13247 1.14168 1.14558 Alpha virt. eigenvalues -- 1.15032 1.15886 1.17339 1.17978 1.18898 Alpha virt. eigenvalues -- 1.19136 1.19679 1.20051 1.20913 1.21807 Alpha virt. eigenvalues -- 1.22752 1.23164 1.23927 1.25689 1.26747 Alpha virt. eigenvalues -- 1.27411 1.27951 1.28403 1.29280 1.30323 Alpha virt. eigenvalues -- 1.30854 1.31532 1.31865 1.32956 1.33898 Alpha virt. eigenvalues -- 1.34403 1.36151 1.36943 1.37460 1.38122 Alpha virt. eigenvalues -- 1.38309 1.39648 1.40491 1.42026 1.42178 Alpha virt. eigenvalues -- 1.43930 1.44438 1.45680 1.45982 1.47073 Alpha virt. eigenvalues -- 1.48522 1.48775 1.49788 1.50608 1.50783 Alpha virt. eigenvalues -- 1.51793 1.52024 1.53229 1.53916 1.55158 Alpha virt. eigenvalues -- 1.55706 1.56624 1.57393 1.57730 1.58586 Alpha virt. eigenvalues -- 1.59136 1.60065 1.60274 1.61651 1.61948 Alpha virt. eigenvalues -- 1.62906 1.63615 1.64010 1.64867 1.65184 Alpha virt. eigenvalues -- 1.65884 1.67387 1.67710 1.68376 1.69254 Alpha virt. eigenvalues -- 1.69701 1.70154 1.71225 1.71677 1.72762 Alpha virt. eigenvalues -- 1.73759 1.73982 1.75581 1.76278 1.77271 Alpha virt. eigenvalues -- 1.77451 1.79316 1.80150 1.80583 1.81497 Alpha virt. eigenvalues -- 1.82037 1.82453 1.83803 1.85178 1.85986 Alpha virt. eigenvalues -- 1.86759 1.87910 1.88468 1.89233 1.90281 Alpha virt. eigenvalues -- 1.90583 1.91135 1.92456 1.93294 1.94368 Alpha virt. eigenvalues -- 1.95504 1.96422 1.96869 1.97750 1.99324 Alpha virt. eigenvalues -- 2.01281 2.01799 2.02046 2.03207 2.04827 Alpha virt. eigenvalues -- 2.06755 2.07368 2.08571 2.09812 2.09967 Alpha virt. eigenvalues -- 2.11617 2.11660 2.12857 2.13863 2.14808 Alpha virt. eigenvalues -- 2.15864 2.16577 2.17648 2.18764 2.19670 Alpha virt. eigenvalues -- 2.20598 2.21332 2.22391 2.24361 2.24654 Alpha virt. eigenvalues -- 2.25888 2.26887 2.27828 2.28578 2.28802 Alpha virt. eigenvalues -- 2.30268 2.31187 2.32425 2.34238 2.34759 Alpha virt. eigenvalues -- 2.36347 2.38004 2.39587 2.40048 2.41847 Alpha virt. eigenvalues -- 2.43329 2.44078 2.47442 2.48667 2.48823 Alpha virt. eigenvalues -- 2.49936 2.52235 2.53015 2.54653 2.56563 Alpha virt. eigenvalues -- 2.58420 2.59096 2.60565 2.62024 2.64993 Alpha virt. eigenvalues -- 2.67129 2.67779 2.69875 2.73045 2.74055 Alpha virt. eigenvalues -- 2.76449 2.77662 2.80356 2.81482 2.82747 Alpha virt. eigenvalues -- 2.84139 2.86232 2.87203 2.88275 2.90078 Alpha virt. eigenvalues -- 2.90711 2.92915 2.96439 2.97331 2.98679 Alpha virt. eigenvalues -- 3.00780 3.04267 3.04562 3.06138 3.10338 Alpha virt. eigenvalues -- 3.13059 3.15694 3.16969 3.18391 3.19663 Alpha virt. eigenvalues -- 3.20890 3.22946 3.26459 3.27471 3.28111 Alpha virt. eigenvalues -- 3.29537 3.30729 3.32336 3.33948 3.35515 Alpha virt. eigenvalues -- 3.37209 3.38232 3.39762 3.41486 3.42647 Alpha virt. eigenvalues -- 3.44903 3.44946 3.46233 3.48297 3.49926 Alpha virt. eigenvalues -- 3.50559 3.52185 3.53485 3.53933 3.55153 Alpha virt. eigenvalues -- 3.56428 3.57577 3.59340 3.60071 3.61976 Alpha virt. eigenvalues -- 3.63042 3.63844 3.65912 3.66511 3.68725 Alpha virt. eigenvalues -- 3.69762 3.70118 3.72613 3.72766 3.74072 Alpha virt. eigenvalues -- 3.74586 3.75567 3.76522 3.76978 3.78241 Alpha virt. eigenvalues -- 3.81962 3.82487 3.84394 3.85796 3.87311 Alpha virt. eigenvalues -- 3.89148 3.89975 3.92159 3.95192 3.95479 Alpha virt. eigenvalues -- 3.96918 3.98456 3.99108 4.00004 4.02115 Alpha virt. eigenvalues -- 4.03255 4.03910 4.04485 4.05803 4.06618 Alpha virt. eigenvalues -- 4.08260 4.08662 4.10100 4.10388 4.12064 Alpha virt. eigenvalues -- 4.12680 4.15804 4.15869 4.16967 4.20319 Alpha virt. eigenvalues -- 4.22564 4.23025 4.24081 4.26464 4.26895 Alpha virt. eigenvalues -- 4.28282 4.30175 4.30604 4.33833 4.36148 Alpha virt. eigenvalues -- 4.36932 4.38430 4.40037 4.41416 4.43489 Alpha virt. eigenvalues -- 4.44553 4.46189 4.47059 4.48968 4.50285 Alpha virt. eigenvalues -- 4.51834 4.53163 4.55473 4.55799 4.58141 Alpha virt. eigenvalues -- 4.58833 4.61799 4.62834 4.63549 4.65777 Alpha virt. eigenvalues -- 4.66312 4.69314 4.69899 4.71018 4.71734 Alpha virt. eigenvalues -- 4.73277 4.75295 4.76377 4.78343 4.78676 Alpha virt. eigenvalues -- 4.80712 4.82747 4.83465 4.85235 4.86922 Alpha virt. eigenvalues -- 4.89449 4.91882 4.94256 4.96014 4.97058 Alpha virt. eigenvalues -- 4.98043 5.01692 5.02356 5.02501 5.06306 Alpha virt. eigenvalues -- 5.08101 5.08546 5.09243 5.12599 5.13624 Alpha virt. eigenvalues -- 5.14604 5.15682 5.18198 5.19513 5.20396 Alpha virt. eigenvalues -- 5.21300 5.21582 5.23877 5.24519 5.27324 Alpha virt. eigenvalues -- 5.31167 5.31714 5.33902 5.34484 5.37216 Alpha virt. eigenvalues -- 5.38559 5.39440 5.43206 5.45394 5.47780 Alpha virt. eigenvalues -- 5.49931 5.53538 5.56003 5.57276 5.59481 Alpha virt. eigenvalues -- 5.62061 5.63769 5.65837 5.67012 5.70113 Alpha virt. eigenvalues -- 5.79257 5.82395 5.84898 5.86818 5.89381 Alpha virt. eigenvalues -- 5.92521 5.93996 5.95163 5.96647 5.97687 Alpha virt. eigenvalues -- 6.00530 6.02585 6.03769 6.06903 6.10791 Alpha virt. eigenvalues -- 6.20251 6.22001 6.23095 6.24770 6.27877 Alpha virt. eigenvalues -- 6.31662 6.33423 6.37744 6.39742 6.41182 Alpha virt. eigenvalues -- 6.44916 6.49083 6.50795 6.52457 6.55445 Alpha virt. eigenvalues -- 6.56165 6.58696 6.61472 6.63012 6.66053 Alpha virt. eigenvalues -- 6.67914 6.69010 6.70933 6.74304 6.78150 Alpha virt. eigenvalues -- 6.79289 6.80085 6.81987 6.90148 6.91724 Alpha virt. eigenvalues -- 6.92643 6.96705 6.99760 7.00588 7.02617 Alpha virt. eigenvalues -- 7.03207 7.10661 7.12899 7.16403 7.17201 Alpha virt. eigenvalues -- 7.20209 7.26029 7.28434 7.29721 7.35700 Alpha virt. eigenvalues -- 7.37001 7.47049 7.51089 7.59823 7.74966 Alpha virt. eigenvalues -- 7.80386 7.85945 7.97673 8.20731 8.33288 Alpha virt. eigenvalues -- 8.34387 13.47647 15.02306 15.31708 15.43888 Alpha virt. eigenvalues -- 17.43819 17.58047 17.96485 18.43817 19.08470 Beta occ. eigenvalues -- -19.35876 -19.32278 -19.32044 -19.30060 -10.35687 Beta occ. eigenvalues -- -10.35469 -10.29469 -10.28876 -10.28034 -1.27506 Beta occ. eigenvalues -- -1.24614 -1.03160 -0.96278 -0.88623 -0.83826 Beta occ. eigenvalues -- -0.80047 -0.71427 -0.69546 -0.62508 -0.60573 Beta occ. eigenvalues -- -0.59649 -0.57511 -0.56175 -0.54559 -0.51393 Beta occ. eigenvalues -- -0.50828 -0.49056 -0.48493 -0.47504 -0.47060 Beta occ. eigenvalues -- -0.44337 -0.43639 -0.42098 -0.39877 -0.36668 Beta occ. eigenvalues -- -0.34382 Beta virt. eigenvalues -- -0.02800 0.02505 0.03583 0.03806 0.04276 Beta virt. eigenvalues -- 0.05229 0.05572 0.05891 0.06518 0.06902 Beta virt. eigenvalues -- 0.07858 0.08211 0.08873 0.10647 0.10876 Beta virt. eigenvalues -- 0.11323 0.11557 0.12100 0.12534 0.12903 Beta virt. eigenvalues -- 0.13197 0.14024 0.14217 0.14693 0.14846 Beta virt. eigenvalues -- 0.15203 0.15779 0.16051 0.16178 0.16500 Beta virt. eigenvalues -- 0.17440 0.18179 0.18832 0.19789 0.20016 Beta virt. eigenvalues -- 0.20741 0.21461 0.21955 0.22678 0.23083 Beta virt. eigenvalues -- 0.23253 0.23755 0.24368 0.24946 0.25028 Beta virt. eigenvalues -- 0.25939 0.26061 0.26500 0.26855 0.27644 Beta virt. eigenvalues -- 0.28461 0.28765 0.29209 0.29430 0.29762 Beta virt. eigenvalues -- 0.30597 0.31141 0.31509 0.31826 0.32604 Beta virt. eigenvalues -- 0.32742 0.33444 0.33579 0.33937 0.34846 Beta virt. eigenvalues -- 0.35239 0.35718 0.36615 0.37168 0.37284 Beta virt. eigenvalues -- 0.38318 0.38872 0.39139 0.39656 0.40417 Beta virt. eigenvalues -- 0.40773 0.40973 0.41934 0.42178 0.42265 Beta virt. eigenvalues -- 0.42549 0.43166 0.43618 0.44116 0.44314 Beta virt. eigenvalues -- 0.44444 0.45310 0.45813 0.46133 0.46766 Beta virt. eigenvalues -- 0.46986 0.47435 0.48212 0.48930 0.49216 Beta virt. eigenvalues -- 0.50191 0.50756 0.51186 0.51584 0.52357 Beta virt. eigenvalues -- 0.52903 0.53488 0.54171 0.54461 0.54853 Beta virt. eigenvalues -- 0.55467 0.56450 0.57365 0.57644 0.58672 Beta virt. eigenvalues -- 0.59387 0.59730 0.59873 0.60136 0.60757 Beta virt. eigenvalues -- 0.61154 0.61966 0.62679 0.63764 0.64327 Beta virt. eigenvalues -- 0.65576 0.65895 0.66168 0.67669 0.68758 Beta virt. eigenvalues -- 0.69084 0.70727 0.70845 0.71618 0.72411 Beta virt. eigenvalues -- 0.73236 0.74428 0.75137 0.75505 0.76204 Beta virt. eigenvalues -- 0.76904 0.77299 0.78508 0.79193 0.79482 Beta virt. eigenvalues -- 0.80221 0.80357 0.81324 0.81763 0.82007 Beta virt. eigenvalues -- 0.82833 0.83365 0.84028 0.84747 0.85565 Beta virt. eigenvalues -- 0.85957 0.86373 0.86750 0.87721 0.88126 Beta virt. eigenvalues -- 0.88491 0.89411 0.89867 0.90621 0.91212 Beta virt. eigenvalues -- 0.91826 0.92421 0.92847 0.93067 0.95049 Beta virt. eigenvalues -- 0.95821 0.96198 0.97239 0.97310 0.98167 Beta virt. eigenvalues -- 0.98464 0.98937 1.00222 1.00699 1.00973 Beta virt. eigenvalues -- 1.01609 1.01914 1.02431 1.02935 1.03591 Beta virt. eigenvalues -- 1.04192 1.04653 1.05065 1.05962 1.07589 Beta virt. eigenvalues -- 1.08333 1.08739 1.09358 1.10447 1.10646 Beta virt. eigenvalues -- 1.11264 1.11999 1.12421 1.13449 1.14180 Beta virt. eigenvalues -- 1.14626 1.15137 1.15923 1.17356 1.18031 Beta virt. eigenvalues -- 1.18926 1.19161 1.19720 1.20087 1.20963 Beta virt. eigenvalues -- 1.21830 1.22812 1.23224 1.23965 1.25750 Beta virt. eigenvalues -- 1.26773 1.27490 1.28019 1.28459 1.29317 Beta virt. eigenvalues -- 1.30349 1.30894 1.31631 1.31883 1.33099 Beta virt. eigenvalues -- 1.33949 1.34486 1.36194 1.37108 1.37483 Beta virt. eigenvalues -- 1.38174 1.38462 1.39748 1.40922 1.42091 Beta virt. eigenvalues -- 1.42207 1.44046 1.44548 1.45731 1.46083 Beta virt. eigenvalues -- 1.47149 1.48596 1.48951 1.49872 1.50686 Beta virt. eigenvalues -- 1.50844 1.51825 1.52113 1.53283 1.53956 Beta virt. eigenvalues -- 1.55249 1.55731 1.56682 1.57430 1.57789 Beta virt. eigenvalues -- 1.58628 1.59170 1.60102 1.60291 1.61691 Beta virt. eigenvalues -- 1.62022 1.62997 1.63651 1.64052 1.64934 Beta virt. eigenvalues -- 1.65222 1.65943 1.67448 1.67760 1.68473 Beta virt. eigenvalues -- 1.69309 1.69742 1.70215 1.71296 1.71730 Beta virt. eigenvalues -- 1.72821 1.73859 1.74065 1.75698 1.76330 Beta virt. eigenvalues -- 1.77357 1.77552 1.79365 1.80209 1.80675 Beta virt. eigenvalues -- 1.81542 1.82085 1.82505 1.83850 1.85246 Beta virt. eigenvalues -- 1.86057 1.86800 1.87979 1.88523 1.89314 Beta virt. eigenvalues -- 1.90343 1.90649 1.91215 1.92580 1.93369 Beta virt. eigenvalues -- 1.94456 1.95599 1.96575 1.97077 1.97918 Beta virt. eigenvalues -- 1.99646 2.01416 2.01984 2.02444 2.03278 Beta virt. eigenvalues -- 2.05282 2.06905 2.07445 2.08971 2.09917 Beta virt. eigenvalues -- 2.10794 2.11676 2.12065 2.13159 2.14238 Beta virt. eigenvalues -- 2.15369 2.16081 2.16764 2.17994 2.19290 Beta virt. eigenvalues -- 2.19728 2.20704 2.21641 2.22873 2.24825 Beta virt. eigenvalues -- 2.25179 2.26250 2.27047 2.28115 2.28982 Beta virt. eigenvalues -- 2.29159 2.30440 2.31375 2.32771 2.34633 Beta virt. eigenvalues -- 2.34960 2.36621 2.38279 2.39665 2.40341 Beta virt. eigenvalues -- 2.42023 2.43446 2.44187 2.47918 2.48772 Beta virt. eigenvalues -- 2.49262 2.50157 2.52502 2.53179 2.54798 Beta virt. eigenvalues -- 2.56863 2.58634 2.59223 2.60805 2.62441 Beta virt. eigenvalues -- 2.65147 2.67468 2.68144 2.70157 2.73247 Beta virt. eigenvalues -- 2.74300 2.76569 2.77770 2.80675 2.81775 Beta virt. eigenvalues -- 2.83018 2.84353 2.86663 2.87270 2.88461 Beta virt. eigenvalues -- 2.90308 2.90810 2.93014 2.96501 2.97462 Beta virt. eigenvalues -- 2.98908 3.01256 3.04410 3.04788 3.06706 Beta virt. eigenvalues -- 3.10546 3.13224 3.15789 3.17023 3.18470 Beta virt. eigenvalues -- 3.19864 3.21057 3.23200 3.26658 3.28053 Beta virt. eigenvalues -- 3.28208 3.29922 3.30864 3.32907 3.34149 Beta virt. eigenvalues -- 3.35590 3.37359 3.38808 3.39802 3.41514 Beta virt. eigenvalues -- 3.42754 3.44949 3.45025 3.46308 3.48385 Beta virt. eigenvalues -- 3.50045 3.50663 3.52302 3.53549 3.53965 Beta virt. eigenvalues -- 3.55244 3.56534 3.57642 3.59361 3.60112 Beta virt. eigenvalues -- 3.62004 3.63132 3.63881 3.65934 3.66624 Beta virt. eigenvalues -- 3.68780 3.69790 3.70144 3.72660 3.72866 Beta virt. eigenvalues -- 3.74107 3.74609 3.75610 3.76557 3.77077 Beta virt. eigenvalues -- 3.78283 3.82011 3.82532 3.84432 3.85823 Beta virt. eigenvalues -- 3.87398 3.89214 3.89997 3.92235 3.95302 Beta virt. eigenvalues -- 3.95522 3.97088 3.98498 3.99209 4.00060 Beta virt. eigenvalues -- 4.02143 4.03346 4.04091 4.04547 4.05846 Beta virt. eigenvalues -- 4.06761 4.08324 4.08728 4.10134 4.10407 Beta virt. eigenvalues -- 4.12146 4.12767 4.15873 4.16066 4.17034 Beta virt. eigenvalues -- 4.20466 4.22693 4.23196 4.24229 4.26517 Beta virt. eigenvalues -- 4.27100 4.28515 4.30261 4.31127 4.33860 Beta virt. eigenvalues -- 4.36815 4.37236 4.38602 4.40219 4.42106 Beta virt. eigenvalues -- 4.43557 4.45174 4.46276 4.47106 4.49051 Beta virt. eigenvalues -- 4.50420 4.52863 4.53341 4.55661 4.55927 Beta virt. eigenvalues -- 4.58173 4.58907 4.61901 4.62891 4.64211 Beta virt. eigenvalues -- 4.65858 4.66494 4.69412 4.70167 4.71218 Beta virt. eigenvalues -- 4.71976 4.73404 4.75416 4.77336 4.78586 Beta virt. eigenvalues -- 4.78951 4.81048 4.83137 4.83691 4.85535 Beta virt. eigenvalues -- 4.87050 4.89533 4.91939 4.94329 4.96161 Beta virt. eigenvalues -- 4.97174 4.98174 5.01794 5.02447 5.02521 Beta virt. eigenvalues -- 5.06374 5.08148 5.08594 5.09314 5.12701 Beta virt. eigenvalues -- 5.13685 5.14648 5.15774 5.18277 5.19607 Beta virt. eigenvalues -- 5.20418 5.21319 5.21648 5.23906 5.24550 Beta virt. eigenvalues -- 5.27350 5.31235 5.31744 5.33936 5.34526 Beta virt. eigenvalues -- 5.37241 5.38578 5.39535 5.43237 5.45435 Beta virt. eigenvalues -- 5.47844 5.50037 5.53571 5.56082 5.57362 Beta virt. eigenvalues -- 5.59553 5.62208 5.63853 5.65910 5.67042 Beta virt. eigenvalues -- 5.70248 5.79878 5.82634 5.85026 5.86891 Beta virt. eigenvalues -- 5.89579 5.93291 5.94082 5.96114 5.96869 Beta virt. eigenvalues -- 5.98622 6.01089 6.02806 6.04425 6.07587 Beta virt. eigenvalues -- 6.10981 6.21055 6.22974 6.25567 6.27630 Beta virt. eigenvalues -- 6.28485 6.33644 6.34384 6.37921 6.39915 Beta virt. eigenvalues -- 6.41440 6.45242 6.50679 6.52043 6.54516 Beta virt. eigenvalues -- 6.55557 6.56408 6.58852 6.62526 6.64225 Beta virt. eigenvalues -- 6.67960 6.68011 6.70422 6.71960 6.74537 Beta virt. eigenvalues -- 6.80031 6.80957 6.83497 6.85371 6.90629 Beta virt. eigenvalues -- 6.92564 6.93178 7.00072 7.00984 7.02325 Beta virt. eigenvalues -- 7.02783 7.03680 7.10713 7.12941 7.16919 Beta virt. eigenvalues -- 7.20377 7.22238 7.27064 7.28764 7.32265 Beta virt. eigenvalues -- 7.36208 7.37942 7.49926 7.51360 7.59842 Beta virt. eigenvalues -- 7.74972 7.81265 7.86066 7.98913 8.20741 Beta virt. eigenvalues -- 8.34171 8.34521 13.50523 15.03551 15.31891 Beta virt. eigenvalues -- 15.43913 17.43814 17.58049 17.96492 18.43810 Beta virt. eigenvalues -- 19.08487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.373471 0.469567 -0.005933 0.007420 -0.013907 -0.010978 2 C 0.469567 6.335970 0.380043 0.410259 -0.257133 -0.213578 3 H -0.005933 0.380043 0.406426 -0.014528 -0.033991 -0.002203 4 H 0.007420 0.410259 -0.014528 0.354213 -0.009750 -0.014403 5 C -0.013907 -0.257133 -0.033991 -0.009750 5.868668 0.206543 6 H -0.010978 -0.213578 -0.002203 -0.014403 0.206543 0.681825 7 C -0.010499 0.160048 -0.019227 0.006333 -0.203092 -0.123340 8 H -0.004831 -0.103683 -0.028512 -0.002397 -0.006888 0.034070 9 H -0.018301 -0.002144 0.009851 0.002747 -0.054214 0.020701 10 C 0.005207 -0.032867 0.007207 -0.000862 0.177980 0.070281 11 H 0.000979 0.006869 -0.000300 0.000150 0.052528 -0.036824 12 C -0.000438 0.011628 0.000439 0.000534 -0.046558 -0.011112 13 H -0.000526 -0.002779 -0.000113 -0.000165 -0.021443 0.008598 14 H 0.000090 0.002925 0.000525 0.000217 0.010258 -0.000660 15 H 0.000168 0.000737 -0.000034 0.000006 -0.008422 -0.000506 16 O -0.002386 0.077035 0.007130 -0.012095 -0.248406 -0.008277 17 O -0.003444 -0.001722 0.021114 0.005383 -0.129943 0.011646 18 H 0.000607 -0.005177 0.000384 0.002311 0.014466 -0.000860 19 O -0.000811 -0.004136 -0.000712 -0.000209 -0.016004 0.001269 20 O 0.000337 0.010560 0.000417 0.000534 -0.014903 -0.012683 7 8 9 10 11 12 1 H -0.010499 -0.004831 -0.018301 0.005207 0.000979 -0.000438 2 C 0.160048 -0.103683 -0.002144 -0.032867 0.006869 0.011628 3 H -0.019227 -0.028512 0.009851 0.007207 -0.000300 0.000439 4 H 0.006333 -0.002397 0.002747 -0.000862 0.000150 0.000534 5 C -0.203092 -0.006888 -0.054214 0.177980 0.052528 -0.046558 6 H -0.123340 0.034070 0.020701 0.070281 -0.036824 -0.011112 7 C 6.226798 0.285458 0.337749 -0.330902 -0.009385 0.079059 8 H 0.285458 0.724672 -0.088617 -0.052686 0.010020 -0.043686 9 H 0.337749 -0.088617 0.654487 -0.153090 -0.025250 0.013953 10 C -0.330902 -0.052686 -0.153090 6.053872 0.271678 -0.155854 11 H -0.009385 0.010020 -0.025250 0.271678 0.549779 -0.073703 12 C 0.079059 -0.043686 0.013953 -0.155854 -0.073703 6.015334 13 H 0.011786 0.013797 0.001981 -0.003966 0.010360 0.311358 14 H -0.029920 -0.032877 0.000328 -0.000805 -0.013262 0.398374 15 H -0.006357 -0.003921 -0.000881 -0.025385 -0.040502 0.453038 16 O 0.035791 0.000964 -0.015131 -0.036601 0.006933 -0.006582 17 O -0.046689 -0.019055 0.025434 0.031231 -0.005305 0.004430 18 H 0.014183 0.003053 -0.001085 -0.003187 0.000100 0.002081 19 O 0.057549 0.010583 0.036035 -0.140527 -0.076907 0.038224 20 O 0.077913 -0.009604 -0.048937 -0.084949 0.038631 -0.010824 13 14 15 16 17 18 1 H -0.000526 0.000090 0.000168 -0.002386 -0.003444 0.000607 2 C -0.002779 0.002925 0.000737 0.077035 -0.001722 -0.005177 3 H -0.000113 0.000525 -0.000034 0.007130 0.021114 0.000384 4 H -0.000165 0.000217 0.000006 -0.012095 0.005383 0.002311 5 C -0.021443 0.010258 -0.008422 -0.248406 -0.129943 0.014466 6 H 0.008598 -0.000660 -0.000506 -0.008277 0.011646 -0.000860 7 C 0.011786 -0.029920 -0.006357 0.035791 -0.046689 0.014183 8 H 0.013797 -0.032877 -0.003921 0.000964 -0.019055 0.003053 9 H 0.001981 0.000328 -0.000881 -0.015131 0.025434 -0.001085 10 C -0.003966 -0.000805 -0.025385 -0.036601 0.031231 -0.003187 11 H 0.010360 -0.013262 -0.040502 0.006933 -0.005305 0.000100 12 C 0.311358 0.398374 0.453038 -0.006582 0.004430 0.002081 13 H 0.376859 -0.008143 -0.053362 0.010107 -0.022091 0.000277 14 H -0.008143 0.397521 0.011160 -0.003418 -0.002842 0.000388 15 H -0.053362 0.011160 0.457373 -0.000917 0.007533 -0.000375 16 O 0.010107 -0.003418 -0.000917 8.886748 -0.197788 0.017162 17 O -0.022091 -0.002842 0.007533 -0.197788 8.500224 0.102305 18 H 0.000277 0.000388 -0.000375 0.017162 0.102305 0.730476 19 O -0.001378 0.012031 0.033232 0.004679 -0.001426 0.000162 20 O -0.001488 -0.002772 -0.005214 0.001207 -0.000670 0.000014 19 20 1 H -0.000811 0.000337 2 C -0.004136 0.010560 3 H -0.000712 0.000417 4 H -0.000209 0.000534 5 C -0.016004 -0.014903 6 H 0.001269 -0.012683 7 C 0.057549 0.077913 8 H 0.010583 -0.009604 9 H 0.036035 -0.048937 10 C -0.140527 -0.084949 11 H -0.076907 0.038631 12 C 0.038224 -0.010824 13 H -0.001378 -0.001488 14 H 0.012031 -0.002772 15 H 0.033232 -0.005214 16 O 0.004679 0.001207 17 O -0.001426 -0.000670 18 H 0.000162 0.000014 19 O 8.605249 -0.296743 20 O -0.296743 8.747092 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002197 0.002284 0.000995 -0.001499 -0.000961 0.000279 2 C 0.002284 0.008583 0.002060 -0.001613 -0.005242 0.003080 3 H 0.000995 0.002060 0.000002 -0.000219 0.000727 0.000153 4 H -0.001499 -0.001613 -0.000219 0.001503 -0.001163 -0.000072 5 C -0.000961 -0.005242 0.000727 -0.001163 -0.022656 0.000641 6 H 0.000279 0.003080 0.000153 -0.000072 0.000641 0.000233 7 C -0.000149 0.007202 -0.000843 0.002415 0.013200 -0.000488 8 H -0.001487 -0.005347 -0.001505 0.000675 0.010586 -0.001534 9 H -0.001742 -0.008355 -0.001198 0.000349 0.008251 -0.001725 10 C -0.000261 -0.001084 0.000412 -0.000339 -0.008594 0.000626 11 H 0.000147 -0.000157 0.000069 -0.000165 -0.001125 0.000298 12 C 0.000070 -0.000014 -0.000249 0.000162 0.001718 -0.000767 13 H -0.000108 -0.000771 -0.000096 0.000025 0.002303 -0.000395 14 H 0.000099 0.000411 0.000040 -0.000020 -0.001034 0.000002 15 H 0.000021 0.000287 0.000000 0.000034 -0.001248 -0.000112 16 O -0.000251 -0.001519 -0.000369 0.000413 0.002617 -0.000253 17 O -0.000001 0.000300 -0.000045 0.000080 0.000818 -0.000116 18 H 0.000030 0.000097 0.000067 -0.000060 -0.000186 0.000016 19 O -0.000343 -0.001766 -0.000180 0.000027 0.002965 -0.000740 20 O 0.000352 0.001163 0.000115 0.000001 0.000601 0.000989 7 8 9 10 11 12 1 H -0.000149 -0.001487 -0.001742 -0.000261 0.000147 0.000070 2 C 0.007202 -0.005347 -0.008355 -0.001084 -0.000157 -0.000014 3 H -0.000843 -0.001505 -0.001198 0.000412 0.000069 -0.000249 4 H 0.002415 0.000675 0.000349 -0.000339 -0.000165 0.000162 5 C 0.013200 0.010586 0.008251 -0.008594 -0.001125 0.001718 6 H -0.000488 -0.001534 -0.001725 0.000626 0.000298 -0.000767 7 C 0.041313 -0.017927 -0.032355 0.009185 -0.002600 -0.003318 8 H -0.017927 0.010533 0.008766 -0.002897 0.000625 -0.002006 9 H -0.032355 0.008766 0.019978 0.006382 0.002292 -0.000603 10 C 0.009185 -0.002897 0.006382 -0.003184 0.008279 -0.006723 11 H -0.002600 0.000625 0.002292 0.008279 0.005823 -0.004999 12 C -0.003318 -0.002006 -0.000603 -0.006723 -0.004999 0.013796 13 H -0.004760 0.000892 0.000903 0.005792 0.000361 -0.005817 14 H 0.002542 -0.000821 -0.000152 -0.002101 0.000110 0.002664 15 H 0.002967 -0.000662 -0.000824 -0.012841 -0.000368 0.005992 16 O -0.002541 0.000782 0.000100 0.000980 0.000118 -0.000432 17 O -0.000404 -0.000700 0.000149 0.000324 0.000136 0.000144 18 H 0.000066 0.000029 -0.000018 -0.000091 -0.000013 -0.000026 19 O -0.009062 0.009028 0.010731 -0.030736 -0.005796 0.009974 20 O 0.010194 -0.005068 -0.017197 0.021880 -0.000777 -0.003115 13 14 15 16 17 18 1 H -0.000108 0.000099 0.000021 -0.000251 -0.000001 0.000030 2 C -0.000771 0.000411 0.000287 -0.001519 0.000300 0.000097 3 H -0.000096 0.000040 0.000000 -0.000369 -0.000045 0.000067 4 H 0.000025 -0.000020 0.000034 0.000413 0.000080 -0.000060 5 C 0.002303 -0.001034 -0.001248 0.002617 0.000818 -0.000186 6 H -0.000395 0.000002 -0.000112 -0.000253 -0.000116 0.000016 7 C -0.004760 0.002542 0.002967 -0.002541 -0.000404 0.000066 8 H 0.000892 -0.000821 -0.000662 0.000782 -0.000700 0.000029 9 H 0.000903 -0.000152 -0.000824 0.000100 0.000149 -0.000018 10 C 0.005792 -0.002101 -0.012841 0.000980 0.000324 -0.000091 11 H 0.000361 0.000110 -0.000368 0.000118 0.000136 -0.000013 12 C -0.005817 0.002664 0.005992 -0.000432 0.000144 -0.000026 13 H 0.000197 0.001956 -0.001557 0.000146 -0.000451 0.000083 14 H 0.001956 -0.002485 -0.001754 -0.000056 0.000098 -0.000022 15 H -0.001557 -0.001754 0.007406 0.000020 0.000073 -0.000009 16 O 0.000146 -0.000056 0.000020 0.000164 -0.000220 0.000000 17 O -0.000451 0.000098 0.000073 -0.000220 -0.000003 -0.000045 18 H 0.000083 -0.000022 -0.000009 0.000000 -0.000045 0.000080 19 O -0.000094 -0.000775 0.003775 0.000155 -0.000006 0.000003 20 O 0.000158 0.000078 -0.000532 -0.000171 0.000001 -0.000001 19 20 1 H -0.000343 0.000352 2 C -0.001766 0.001163 3 H -0.000180 0.000115 4 H 0.000027 0.000001 5 C 0.002965 0.000601 6 H -0.000740 0.000989 7 C -0.009062 0.010194 8 H 0.009028 -0.005068 9 H 0.010731 -0.017197 10 C -0.030736 0.021880 11 H -0.005796 -0.000777 12 C 0.009974 -0.003115 13 H -0.000094 0.000158 14 H -0.000775 0.000078 15 H 0.003775 -0.000532 16 O 0.000155 -0.000171 17 O -0.000006 0.000001 18 H 0.000003 -0.000001 19 O 0.472200 -0.164482 20 O -0.164482 0.856784 Mulliken charges and spin densities: 1 2 1 H 0.214208 -0.000329 2 C -1.242423 -0.000403 3 H 0.272017 -0.000065 4 H 0.264301 0.000533 5 C 0.734210 0.002217 6 H 0.400489 0.000115 7 C -0.513256 0.014638 8 H 0.314139 0.001962 9 H 0.304384 -0.006268 10 C 0.404225 -0.014992 11 H 0.333411 0.002258 12 C -0.979693 0.006449 13 H 0.370331 -0.001234 14 H 0.260880 -0.001219 15 H 0.182626 0.000669 16 O -0.516155 -0.000316 17 O -0.278326 0.000134 18 H 0.122714 0.000000 19 O -0.260161 0.294879 20 O -0.387919 0.700971 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.491897 -0.000264 5 C 1.134699 0.002333 7 C 0.105267 0.010332 10 C 0.737636 -0.012734 12 C -0.165856 0.004665 16 O -0.516155 -0.000316 17 O -0.155612 0.000133 19 O -0.260161 0.294879 20 O -0.387919 0.700971 Electronic spatial extent (au): = 1484.8652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5133 Y= -0.0872 Z= 0.0695 Tot= 3.5151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4784 YY= -54.8495 ZZ= -54.1848 XY= 5.0534 XZ= 2.8588 YZ= -0.4587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9741 YY= 0.6548 ZZ= 1.3194 XY= 5.0534 XZ= 2.8588 YZ= -0.4587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.3359 YYY= 1.3192 ZZZ= 0.1324 XYY= -2.1648 XXY= 17.4449 XXZ= -2.7309 XZZ= 2.7918 YZZ= 0.0240 YYZ= 0.1449 XYZ= 3.6603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1146.2432 YYYY= -506.4367 ZZZZ= -130.9587 XXXY= -23.9857 XXXZ= 30.7255 YYYX= -16.1716 YYYZ= 0.8277 ZZZX= 2.0767 ZZZY= -5.5951 XXYY= -284.6266 XXZZ= -218.4180 YYZZ= -108.1337 XXYZ= -6.4433 YYXZ= -0.9896 ZZXY= -5.9330 N-N= 4.987541184633D+02 E-N=-2.164526194269D+03 KE= 4.950191427159D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00466 0.00166 0.00155 2 C(13) 0.00054 0.60277 0.21508 0.20106 3 H(1) 0.00001 0.02816 0.01005 0.00939 4 H(1) 0.00014 0.62700 0.22373 0.20914 5 C(13) -0.00081 -0.91360 -0.32600 -0.30474 6 H(1) -0.00001 -0.03646 -0.01301 -0.01216 7 C(13) 0.00359 4.03085 1.43831 1.34455 8 H(1) -0.00022 -1.00371 -0.35815 -0.33480 9 H(1) -0.00050 -2.21262 -0.78952 -0.73805 10 C(13) -0.01027 -11.54499 -4.11954 -3.85100 11 H(1) 0.00356 15.90993 5.67706 5.30698 12 C(13) 0.00008 0.09327 0.03328 0.03111 13 H(1) -0.00042 -1.89372 -0.67573 -0.63168 14 H(1) -0.00013 -0.59568 -0.21255 -0.19870 15 H(1) -0.00010 -0.42899 -0.15307 -0.14310 16 O(17) 0.00007 -0.04144 -0.01479 -0.01382 17 O(17) 0.00003 -0.01642 -0.00586 -0.00548 18 H(1) 0.00000 0.01596 0.00569 0.00532 19 O(17) 0.04014 -24.33205 -8.68228 -8.11630 20 O(17) 0.03962 -24.01815 -8.57027 -8.01159 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001934 -0.000556 -0.001378 2 Atom 0.002660 -0.001113 -0.001548 3 Atom 0.001814 -0.000990 -0.000823 4 Atom 0.001379 -0.000686 -0.000693 5 Atom 0.004926 -0.002786 -0.002140 6 Atom 0.003353 -0.002241 -0.001113 7 Atom 0.008622 0.005144 -0.013766 8 Atom 0.005373 -0.004264 -0.001108 9 Atom 0.015888 -0.005775 -0.010114 10 Atom 0.012670 -0.002203 -0.010466 11 Atom 0.004356 -0.004686 0.000330 12 Atom 0.000463 0.004043 -0.004507 13 Atom 0.000882 0.001277 -0.002158 14 Atom -0.000782 0.003970 -0.003188 15 Atom -0.003553 0.007737 -0.004184 16 Atom 0.001441 -0.000260 -0.001182 17 Atom 0.001556 -0.000373 -0.001184 18 Atom 0.001105 -0.000458 -0.000648 19 Atom -0.343481 -0.459172 0.802653 20 Atom -0.645508 -0.781302 1.426811 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001393 0.000100 0.000052 2 Atom 0.001169 0.000238 0.000087 3 Atom 0.000381 0.000697 0.000085 4 Atom 0.000358 -0.000227 -0.000016 5 Atom 0.000124 -0.001929 -0.000179 6 Atom 0.000414 -0.002271 -0.000208 7 Atom 0.013191 0.006510 0.007884 8 Atom -0.001264 0.005238 -0.000819 9 Atom 0.005381 0.004306 0.000723 10 Atom -0.008728 -0.006269 0.002012 11 Atom -0.007323 -0.012953 0.005407 12 Atom -0.007937 0.000598 -0.000391 13 Atom -0.003582 -0.000632 0.000796 14 Atom -0.005292 0.001915 -0.002728 15 Atom -0.003674 -0.000684 0.002494 16 Atom -0.000863 -0.000474 0.000565 17 Atom -0.000954 0.000168 -0.000232 18 Atom -0.000547 0.000117 -0.000043 19 Atom 0.414235 0.837163 0.827959 20 Atom 0.793403 1.549987 1.462303 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.737 -0.263 -0.246 -0.0119 -0.0433 0.9990 1 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 -0.4090 0.9119 0.0347 Bcc 0.0026 1.366 0.487 0.456 0.9124 0.4082 0.0285 Baa -0.0016 -0.210 -0.075 -0.070 -0.0108 -0.1619 0.9867 2 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 -0.2790 0.9481 0.1525 Bcc 0.0030 0.404 0.144 0.135 0.9602 0.2736 0.0554 Baa -0.0010 -0.556 -0.198 -0.186 -0.1666 0.9745 0.1503 3 H(1) Bbb -0.0010 -0.531 -0.189 -0.177 -0.2131 -0.1844 0.9595 Bcc 0.0020 1.087 0.388 0.362 0.9627 0.1278 0.2384 Baa -0.0008 -0.405 -0.144 -0.135 -0.1939 0.8624 -0.4675 4 H(1) Bbb -0.0007 -0.376 -0.134 -0.125 0.0135 0.4789 0.8778 Bcc 0.0015 0.781 0.279 0.260 0.9809 0.1639 -0.1045 Baa -0.0029 -0.386 -0.138 -0.129 0.1093 0.8606 0.4974 5 C(13) Bbb -0.0025 -0.342 -0.122 -0.114 0.2231 -0.5088 0.8314 Bcc 0.0054 0.728 0.260 0.243 0.9686 0.0200 -0.2476 Baa -0.0023 -1.215 -0.434 -0.405 -0.0076 0.9869 0.1612 6 H(1) Bbb -0.0021 -1.099 -0.392 -0.367 0.3922 -0.1453 0.9083 Bcc 0.0043 2.315 0.826 0.772 0.9199 0.0701 -0.3860 Baa -0.0168 -2.252 -0.803 -0.751 -0.0964 -0.2849 0.9537 7 C(13) Bbb -0.0062 -0.830 -0.296 -0.277 -0.6924 0.7076 0.1414 Bcc 0.0230 3.082 1.100 1.028 0.7151 0.6467 0.2655 Baa -0.0045 -2.382 -0.850 -0.795 -0.0085 0.9683 0.2496 8 H(1) Bbb -0.0040 -2.136 -0.762 -0.713 -0.4982 -0.2205 0.8386 Bcc 0.0085 4.519 1.612 1.507 0.8670 -0.1173 0.4842 Baa -0.0108 -5.770 -2.059 -1.925 -0.1662 0.0361 0.9854 9 H(1) Bbb -0.0070 -3.744 -1.336 -1.249 -0.2152 0.9739 -0.0720 Bcc 0.0178 9.514 3.395 3.173 0.9623 0.2241 0.1541 Baa -0.0121 -1.619 -0.578 -0.540 0.2551 0.0286 0.9665 10 C(13) Bbb -0.0061 -0.823 -0.294 -0.274 0.3822 0.9152 -0.1280 Bcc 0.0182 2.441 0.871 0.814 0.8882 -0.4020 -0.2225 Baa -0.0109 -5.819 -2.076 -1.941 0.6890 0.2074 0.6945 11 H(1) Bbb -0.0080 -4.288 -1.530 -1.430 0.1245 0.9101 -0.3954 Bcc 0.0189 10.106 3.606 3.371 0.7140 -0.3589 -0.6012 Baa -0.0059 -0.794 -0.283 -0.265 0.7752 0.6113 -0.1593 12 C(13) Bbb -0.0045 -0.604 -0.216 -0.201 0.0964 0.1347 0.9862 Bcc 0.0104 1.398 0.499 0.466 -0.6243 0.7798 -0.0454 Baa -0.0025 -1.355 -0.484 -0.452 0.6480 0.6797 -0.3436 13 H(1) Bbb -0.0023 -1.213 -0.433 -0.405 0.3451 0.1401 0.9280 Bcc 0.0048 2.568 0.916 0.857 -0.6790 0.7199 0.1438 Baa -0.0043 -2.295 -0.819 -0.766 0.7519 0.2849 -0.5946 14 H(1) Bbb -0.0041 -2.163 -0.772 -0.722 0.3997 0.5202 0.7547 Bcc 0.0084 4.458 1.591 1.487 -0.5244 0.8051 -0.2772 Baa -0.0047 -2.517 -0.898 -0.839 -0.5184 -0.3123 0.7961 15 H(1) Bbb -0.0046 -2.457 -0.877 -0.820 0.8085 0.1244 0.5753 Bcc 0.0093 4.974 1.775 1.659 -0.2787 0.9418 0.1880 Baa -0.0015 0.105 0.037 0.035 0.0261 -0.4126 0.9106 16 O(17) Bbb -0.0005 0.035 0.013 0.012 0.4525 0.8171 0.3573 Bcc 0.0019 -0.140 -0.050 -0.047 0.8914 -0.4027 -0.2080 Baa -0.0012 0.090 0.032 0.030 0.0456 0.3020 0.9522 17 O(17) Bbb -0.0007 0.052 0.019 0.017 0.3882 0.8729 -0.2955 Bcc 0.0020 -0.142 -0.051 -0.047 0.9205 -0.3831 0.0774 Baa -0.0007 -0.351 -0.125 -0.117 0.0020 0.2149 0.9766 18 H(1) Bbb -0.0006 -0.335 -0.120 -0.112 0.3068 0.9294 -0.2052 Bcc 0.0013 0.686 0.245 0.229 0.9518 -0.3000 0.0640 Baa -0.8692 62.895 22.443 20.980 0.0030 0.8955 -0.4450 19 O(17) Bbb -0.7811 56.517 20.167 18.852 0.9055 -0.1912 -0.3787 Bcc 1.6503 -119.412 -42.609 -39.832 0.4242 0.4018 0.8115 Baa -1.5175 109.805 39.181 36.627 -0.3763 0.8934 -0.2456 20 O(17) Bbb -1.4716 106.487 37.997 35.520 0.8196 0.1973 -0.5379 Bcc 2.9891 -216.292 -77.178 -72.147 0.4320 0.4037 0.8065 --------------------------------------------------------------------------------- 1\1\GINC-NODE356\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.664463 5517,-2.6523046056,-0.2233059526\C,-2.1154537116,-1.6614911929,-0.1827 361444\H,-2.3727090779,-1.3662528914,-1.1994500248\H,-3.0272512965,-1. 7243426522,0.4106295263\C,-1.1458881264,-0.6721083968,0.439843005\H,-0 .8869818136,-1.0031573812,1.4496169548\C,0.1317122253,-0.5256026427,-0 .3771320511\H,-0.1082209721,-0.1551678026,-1.3750163882\H,0.5553527162 ,-1.5247416972,-0.4859513431\C,1.1902500371,0.3565462213,0.2688969047\ H,1.2581234132,0.1433534962,1.3372565721\C,1.0433108853,1.8384688117,0 .0153056022\H,0.1038928024,2.187252266,0.4362091019\H,1.0336091327,2.0 420642313,-1.055404618\H,1.8646188906,2.3890012991,0.4714286077\O,-1.7 727976157,0.5779731429,0.7288214804\O,-2.1620184967,1.1952714269,-0.49 76884691\H,-3.119142636,1.1082598057,-0.458499691\O,2.5023051709,0.004 0140283,-0.2808327193\O,2.8889540246,-1.1803494667,0.0850996465\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-497.8658394\S2=0.754631\S2-1=0.\S2A= 0.750014\RMSD=5.139e-09\RMSF=4.469e-06\Dipole=-1.3821921,-0.0322013,0. 0319988\Quadrupole=-1.4404868,0.4781031,0.9623838,3.7480471,2.1526504, -0.3601413\PG=C01 [X(C5H11O4)]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 3 days 13 hours 56 minutes 24.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 12:00:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-r035.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.6644635517,-2.6523046056,-0.2233059526 C,0,-2.1154537116,-1.6614911929,-0.1827361444 H,0,-2.3727090779,-1.3662528914,-1.1994500248 H,0,-3.0272512965,-1.7243426522,0.4106295263 C,0,-1.1458881264,-0.6721083968,0.439843005 H,0,-0.8869818136,-1.0031573812,1.4496169548 C,0,0.1317122253,-0.5256026427,-0.3771320511 H,0,-0.1082209721,-0.1551678026,-1.3750163882 H,0,0.5553527162,-1.5247416972,-0.4859513431 C,0,1.1902500371,0.3565462213,0.2688969047 H,0,1.2581234132,0.1433534962,1.3372565721 C,0,1.0433108853,1.8384688117,0.0153056022 H,0,0.1038928024,2.187252266,0.4362091019 H,0,1.0336091327,2.0420642313,-1.055404618 H,0,1.8646188906,2.3890012991,0.4714286077 O,0,-1.7727976157,0.5779731429,0.7288214804 O,0,-2.1620184967,1.1952714269,-0.4976884691 H,0,-3.119142636,1.1082598057,-0.458499691 O,0,2.5023051709,0.0040140283,-0.2808327193 O,0,2.8889540246,-1.1803494667,0.0850996465 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5187 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5235 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.428 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5219 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5106 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4656 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4272 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9619 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2985 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0267 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3141 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0893 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0383 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9007 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3982 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4148 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.2206 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.8991 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.0061 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.4894 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 113.1086 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.7952 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 106.9254 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.2918 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.7682 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.1441 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.6492 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.2138 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.4498 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.9071 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.2205 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.3359 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.0749 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.5037 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.4275 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.6279 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.2274 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.1149 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.8911 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.9322 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3752 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.3498 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -59.2349 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 61.8953 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -169.7049 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.7321 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -57.6019 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 70.7978 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 60.3011 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -178.5687 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -50.1689 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 61.0072 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -55.6432 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -174.6588 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -177.6279 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 65.7217 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -53.294 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -66.753 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 176.5966 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 57.581 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -65.3793 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 178.5952 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 62.5486 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 42.1999 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -84.8417 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 157.2887 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 166.3475 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 39.306 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -78.5636 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -76.4062 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 156.5522 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 38.6826 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 62.4062 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -56.6727 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -177.2941 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -64.1261 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 176.795 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 56.1736 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -177.605 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 63.3161 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -57.3054 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -68.1833 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 50.023 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 167.5759 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 108.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.664464 -2.652305 -0.223306 2 6 0 -2.115454 -1.661491 -0.182736 3 1 0 -2.372709 -1.366253 -1.199450 4 1 0 -3.027251 -1.724343 0.410630 5 6 0 -1.145888 -0.672108 0.439843 6 1 0 -0.886982 -1.003157 1.449617 7 6 0 0.131712 -0.525603 -0.377132 8 1 0 -0.108221 -0.155168 -1.375016 9 1 0 0.555353 -1.524742 -0.485951 10 6 0 1.190250 0.356546 0.268897 11 1 0 1.258123 0.143353 1.337257 12 6 0 1.043311 1.838469 0.015306 13 1 0 0.103893 2.187252 0.436209 14 1 0 1.033609 2.042064 -1.055405 15 1 0 1.864619 2.389001 0.471429 16 8 0 -1.772798 0.577973 0.728821 17 8 0 -2.162018 1.195271 -0.497688 18 1 0 -3.119143 1.108260 -0.458500 19 8 0 2.502305 0.004014 -0.280833 20 8 0 2.888954 -1.180349 0.085100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089380 0.000000 3 H 1.763065 1.089520 0.000000 4 H 1.766403 1.089683 1.774545 0.000000 5 C 2.151712 1.518730 2.161992 2.155824 0.000000 6 H 2.474436 2.146421 3.058885 2.486032 1.093741 7 C 2.787969 2.525428 2.766772 3.469380 1.523540 8 H 3.159750 2.778403 2.573996 3.764516 2.153531 9 H 2.503590 2.691440 3.017904 3.698479 2.116199 10 C 4.176702 3.899247 4.221227 4.705051 2.558299 11 H 4.335040 4.116900 4.679395 4.765644 2.692508 12 C 5.249383 4.718764 4.838912 5.423964 3.357949 13 H 5.194551 4.485690 4.629939 5.010518 3.120562 14 H 5.478055 4.939076 4.820828 5.729369 3.788497 15 H 6.192887 5.716240 5.903280 6.391689 4.293547 16 O 3.369418 2.442038 2.803237 2.641128 1.428015 17 O 3.889304 2.874449 2.664257 3.177706 2.323487 18 H 4.038967 2.958878 2.688751 2.964366 2.805435 19 O 4.941791 4.909911 5.146577 5.834495 3.779660 20 O 4.795350 5.034613 5.419384 5.950074 4.082169 6 7 8 9 10 6 H 0.000000 7 C 2.145416 0.000000 8 H 3.050264 1.091129 0.000000 9 H 2.469576 1.090684 1.762526 0.000000 10 C 2.749143 1.521855 2.156462 2.124179 0.000000 11 H 2.434869 2.157645 3.051629 2.569147 1.091536 12 C 3.722649 2.563953 2.689537 3.435192 1.510627 13 H 3.491066 2.832292 2.968579 3.851376 2.135334 14 H 4.386021 2.804708 2.496749 3.643503 2.149251 15 H 4.476036 3.495417 3.711368 4.236524 2.150969 16 O 1.950433 2.463366 2.781087 3.364129 3.006695 17 O 3.201688 2.870042 2.609880 3.844830 3.539607 18 H 3.616840 3.639256 3.391445 4.520549 4.434529 19 O 3.936511 2.430942 2.835035 2.483907 1.465596 20 O 4.018830 2.871364 3.487979 2.427015 2.298135 11 12 13 14 15 11 H 0.000000 12 C 2.160351 0.000000 13 H 2.514291 1.086884 0.000000 14 H 3.062734 1.089938 1.763622 0.000000 15 H 2.482021 1.088890 1.772597 1.772615 0.000000 16 O 3.121790 3.166768 2.489451 3.633586 4.071471 17 O 4.021309 3.309230 2.643964 3.352632 4.310219 18 H 4.828690 4.252495 3.514639 4.298096 5.229048 19 O 2.045878 2.362538 3.321605 2.628817 2.580834 20 O 2.445341 3.539002 4.384129 3.889345 3.733467 16 17 18 19 20 16 O 0.000000 17 O 1.427192 0.000000 18 H 1.871785 0.961870 0.000000 19 O 4.430049 4.818925 5.731632 0.000000 20 O 5.023744 5.612089 6.452167 1.298507 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.658108 -2.659403 -0.223321 2 6 0 -2.110852 -1.669138 -0.189426 3 1 0 -2.365031 -1.379556 -1.208537 4 1 0 -3.024615 -1.730441 0.401071 5 6 0 -1.145083 -0.674971 0.431430 6 1 0 -0.889170 -1.000396 1.443792 7 6 0 0.135126 -0.530563 -0.381826 8 1 0 -0.101920 -0.165660 -1.382435 9 1 0 0.560772 -1.529549 -0.484022 10 6 0 1.189959 0.356640 0.263342 11 1 0 1.254443 0.149055 1.333015 12 6 0 1.041492 1.836995 0.001614 13 1 0 0.100040 2.186389 0.417437 14 1 0 1.035202 2.035065 -1.070157 15 1 0 1.860301 2.391218 0.457760 16 8 0 -1.775036 0.575545 0.711781 17 8 0 -2.160972 1.185886 -0.519240 18 1 0 -3.118084 1.097500 -0.482943 19 8 0 2.504501 0.003448 -0.279985 20 8 0 2.891798 -1.178379 0.093386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6121937 0.9674120 0.7671148 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.7664252306 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.7541184633 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865839355 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.94969043D+02 **** Warning!!: The largest beta MO coefficient is 0.78183371D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.23D+01 1.19D+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= 1.03D+01 5.16D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.91D-01 7.45D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-02 7.85D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-04 1.00D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-06 8.58D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-08 9.31D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-10 7.10D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-12 6.37D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.84D-14 9.29D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-15 2.61D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.28D-15 6.26D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.58D-15 6.25D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.60D-15 1.11D-08. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 3.27D-15 4.58D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 5.75D-15 6.39D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 5.84D-15 5.24D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 5.98D-15 4.82D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 3.77D-15 4.35D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 3.55D-15 3.57D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 9.88D-15 5.45D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 6.17D-15 5.36D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 6.55D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 5.21D-15 4.57D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 3.86D-15 4.26D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 9.62D-15 5.81D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 4.20D-15 4.34D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-14 6.79D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 6.80D-15 4.54D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 8.31D-15 5.38D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-14 7.64D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-14 6.35D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-14 8.00D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-14 5.78D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 8.27D-15 5.28D-09. 2 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 6.55D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 545 with 63 vectors. Isotropic polarizability for W= 0.000000 82.69 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 -- -19.36780 -19.32278 -19.32044 -19.31726 -10.35686 Alpha occ. eigenvalues -- -10.35433 -10.29494 -10.28877 -10.28036 -1.30361 Alpha occ. eigenvalues -- -1.24615 -1.03175 -0.98767 -0.89265 -0.84929 Alpha occ. eigenvalues -- -0.80151 -0.71689 -0.69977 -0.63214 -0.61438 Alpha occ. eigenvalues -- -0.60036 -0.59252 -0.57395 -0.55571 -0.53452 Alpha occ. eigenvalues -- -0.51549 -0.50043 -0.48631 -0.47703 -0.47551 Alpha occ. eigenvalues -- -0.44715 -0.43874 -0.43363 -0.39901 -0.37004 Alpha occ. eigenvalues -- -0.36312 -0.35657 Alpha virt. eigenvalues -- 0.02502 0.03556 0.03788 0.04255 0.05201 Alpha virt. eigenvalues -- 0.05532 0.05859 0.06473 0.06856 0.07760 Alpha virt. eigenvalues -- 0.08169 0.08860 0.10646 0.10846 0.11334 Alpha virt. eigenvalues -- 0.11501 0.12029 0.12497 0.12895 0.13163 Alpha virt. eigenvalues -- 0.13976 0.14137 0.14617 0.14790 0.15152 Alpha virt. eigenvalues -- 0.15629 0.15987 0.16144 0.16381 0.17398 Alpha virt. eigenvalues -- 0.18156 0.18773 0.19701 0.19991 0.20577 Alpha virt. eigenvalues -- 0.21276 0.21858 0.22617 0.22834 0.23185 Alpha virt. eigenvalues -- 0.23614 0.24080 0.24635 0.24983 0.25784 Alpha virt. eigenvalues -- 0.26044 0.26464 0.26637 0.27396 0.28378 Alpha virt. eigenvalues -- 0.28669 0.29191 0.29388 0.29654 0.30285 Alpha virt. eigenvalues -- 0.31036 0.31493 0.31770 0.32599 0.32684 Alpha virt. eigenvalues -- 0.33435 0.33548 0.33825 0.34805 0.35215 Alpha virt. eigenvalues -- 0.35683 0.36595 0.37156 0.37265 0.38290 Alpha virt. eigenvalues -- 0.38802 0.39139 0.39634 0.40377 0.40760 Alpha virt. eigenvalues -- 0.40925 0.41919 0.42141 0.42237 0.42512 Alpha virt. eigenvalues -- 0.43124 0.43549 0.44062 0.44294 0.44416 Alpha virt. eigenvalues -- 0.45297 0.45760 0.46085 0.46754 0.46942 Alpha virt. eigenvalues -- 0.47426 0.48203 0.48904 0.49222 0.50168 Alpha virt. eigenvalues -- 0.50747 0.51151 0.51555 0.52317 0.52882 Alpha virt. eigenvalues -- 0.53462 0.54142 0.54445 0.54810 0.55431 Alpha virt. eigenvalues -- 0.56396 0.57341 0.57612 0.58656 0.59344 Alpha virt. eigenvalues -- 0.59675 0.59873 0.60077 0.60719 0.61065 Alpha virt. eigenvalues -- 0.61929 0.62642 0.63684 0.64214 0.65453 Alpha virt. eigenvalues -- 0.65781 0.66129 0.67543 0.68740 0.69051 Alpha virt. eigenvalues -- 0.70679 0.70809 0.71586 0.72395 0.73210 Alpha virt. eigenvalues -- 0.74326 0.75056 0.75398 0.76135 0.76749 Alpha virt. eigenvalues -- 0.77214 0.78248 0.79152 0.79428 0.80099 Alpha virt. eigenvalues -- 0.80333 0.81217 0.81726 0.81919 0.82745 Alpha virt. eigenvalues -- 0.83304 0.83884 0.84561 0.85495 0.85932 Alpha virt. eigenvalues -- 0.86326 0.86693 0.87678 0.87996 0.88396 Alpha virt. eigenvalues -- 0.89258 0.89797 0.90533 0.91155 0.91774 Alpha virt. eigenvalues -- 0.92387 0.92785 0.93002 0.94920 0.95748 Alpha virt. eigenvalues -- 0.95981 0.97162 0.97304 0.98129 0.98346 Alpha virt. eigenvalues -- 0.98909 1.00166 1.00626 1.00922 1.01581 Alpha virt. eigenvalues -- 1.01789 1.02394 1.02818 1.03470 1.04045 Alpha virt. eigenvalues -- 1.04610 1.04973 1.05897 1.07496 1.08268 Alpha virt. eigenvalues -- 1.08672 1.09253 1.10399 1.10615 1.11195 Alpha virt. eigenvalues -- 1.11948 1.12341 1.13247 1.14168 1.14558 Alpha virt. eigenvalues -- 1.15032 1.15886 1.17339 1.17978 1.18898 Alpha virt. eigenvalues -- 1.19136 1.19679 1.20051 1.20913 1.21807 Alpha virt. eigenvalues -- 1.22752 1.23164 1.23927 1.25689 1.26747 Alpha virt. eigenvalues -- 1.27411 1.27951 1.28403 1.29280 1.30323 Alpha virt. eigenvalues -- 1.30854 1.31532 1.31865 1.32956 1.33898 Alpha virt. eigenvalues -- 1.34403 1.36151 1.36943 1.37460 1.38122 Alpha virt. eigenvalues -- 1.38309 1.39648 1.40491 1.42026 1.42178 Alpha virt. eigenvalues -- 1.43930 1.44438 1.45680 1.45982 1.47073 Alpha virt. eigenvalues -- 1.48522 1.48775 1.49788 1.50608 1.50783 Alpha virt. eigenvalues -- 1.51793 1.52024 1.53229 1.53916 1.55158 Alpha virt. eigenvalues -- 1.55706 1.56624 1.57393 1.57730 1.58586 Alpha virt. eigenvalues -- 1.59136 1.60065 1.60274 1.61651 1.61948 Alpha virt. eigenvalues -- 1.62906 1.63615 1.64010 1.64867 1.65184 Alpha virt. eigenvalues -- 1.65884 1.67387 1.67710 1.68376 1.69254 Alpha virt. eigenvalues -- 1.69701 1.70154 1.71225 1.71677 1.72762 Alpha virt. eigenvalues -- 1.73759 1.73982 1.75581 1.76278 1.77271 Alpha virt. eigenvalues -- 1.77451 1.79316 1.80150 1.80583 1.81497 Alpha virt. eigenvalues -- 1.82037 1.82453 1.83803 1.85178 1.85986 Alpha virt. eigenvalues -- 1.86759 1.87910 1.88468 1.89233 1.90281 Alpha virt. eigenvalues -- 1.90583 1.91135 1.92456 1.93294 1.94368 Alpha virt. eigenvalues -- 1.95504 1.96422 1.96869 1.97750 1.99324 Alpha virt. eigenvalues -- 2.01281 2.01799 2.02046 2.03207 2.04827 Alpha virt. eigenvalues -- 2.06755 2.07368 2.08571 2.09812 2.09967 Alpha virt. eigenvalues -- 2.11617 2.11660 2.12857 2.13863 2.14808 Alpha virt. eigenvalues -- 2.15864 2.16577 2.17648 2.18764 2.19670 Alpha virt. eigenvalues -- 2.20598 2.21332 2.22391 2.24361 2.24654 Alpha virt. eigenvalues -- 2.25888 2.26887 2.27828 2.28578 2.28802 Alpha virt. eigenvalues -- 2.30268 2.31187 2.32425 2.34238 2.34759 Alpha virt. eigenvalues -- 2.36347 2.38004 2.39587 2.40048 2.41847 Alpha virt. eigenvalues -- 2.43329 2.44078 2.47442 2.48667 2.48823 Alpha virt. eigenvalues -- 2.49936 2.52235 2.53015 2.54653 2.56563 Alpha virt. eigenvalues -- 2.58420 2.59096 2.60565 2.62024 2.64993 Alpha virt. eigenvalues -- 2.67129 2.67779 2.69875 2.73045 2.74055 Alpha virt. eigenvalues -- 2.76449 2.77662 2.80356 2.81482 2.82747 Alpha virt. eigenvalues -- 2.84139 2.86232 2.87203 2.88275 2.90078 Alpha virt. eigenvalues -- 2.90711 2.92915 2.96439 2.97331 2.98679 Alpha virt. eigenvalues -- 3.00780 3.04267 3.04562 3.06138 3.10338 Alpha virt. eigenvalues -- 3.13059 3.15694 3.16969 3.18391 3.19663 Alpha virt. eigenvalues -- 3.20890 3.22946 3.26459 3.27471 3.28111 Alpha virt. eigenvalues -- 3.29537 3.30729 3.32336 3.33948 3.35515 Alpha virt. eigenvalues -- 3.37209 3.38232 3.39762 3.41486 3.42647 Alpha virt. eigenvalues -- 3.44903 3.44946 3.46233 3.48297 3.49926 Alpha virt. eigenvalues -- 3.50559 3.52185 3.53485 3.53933 3.55153 Alpha virt. eigenvalues -- 3.56428 3.57577 3.59340 3.60071 3.61976 Alpha virt. eigenvalues -- 3.63042 3.63844 3.65912 3.66511 3.68725 Alpha virt. eigenvalues -- 3.69762 3.70118 3.72613 3.72766 3.74072 Alpha virt. eigenvalues -- 3.74586 3.75567 3.76522 3.76978 3.78241 Alpha virt. eigenvalues -- 3.81962 3.82487 3.84394 3.85796 3.87311 Alpha virt. eigenvalues -- 3.89148 3.89975 3.92159 3.95192 3.95479 Alpha virt. eigenvalues -- 3.96918 3.98456 3.99108 4.00004 4.02115 Alpha virt. eigenvalues -- 4.03255 4.03910 4.04485 4.05803 4.06618 Alpha virt. eigenvalues -- 4.08260 4.08662 4.10100 4.10388 4.12064 Alpha virt. eigenvalues -- 4.12680 4.15804 4.15869 4.16967 4.20319 Alpha virt. eigenvalues -- 4.22564 4.23025 4.24081 4.26464 4.26895 Alpha virt. eigenvalues -- 4.28282 4.30175 4.30604 4.33833 4.36148 Alpha virt. eigenvalues -- 4.36932 4.38430 4.40037 4.41416 4.43489 Alpha virt. eigenvalues -- 4.44553 4.46189 4.47059 4.48968 4.50285 Alpha virt. eigenvalues -- 4.51834 4.53163 4.55473 4.55799 4.58141 Alpha virt. eigenvalues -- 4.58833 4.61799 4.62834 4.63549 4.65777 Alpha virt. eigenvalues -- 4.66312 4.69314 4.69899 4.71018 4.71734 Alpha virt. eigenvalues -- 4.73277 4.75295 4.76377 4.78343 4.78676 Alpha virt. eigenvalues -- 4.80712 4.82747 4.83465 4.85235 4.86922 Alpha virt. eigenvalues -- 4.89449 4.91882 4.94256 4.96014 4.97058 Alpha virt. eigenvalues -- 4.98043 5.01692 5.02356 5.02501 5.06306 Alpha virt. eigenvalues -- 5.08101 5.08546 5.09243 5.12599 5.13624 Alpha virt. eigenvalues -- 5.14604 5.15682 5.18198 5.19513 5.20396 Alpha virt. eigenvalues -- 5.21300 5.21582 5.23877 5.24519 5.27324 Alpha virt. eigenvalues -- 5.31167 5.31714 5.33902 5.34484 5.37216 Alpha virt. eigenvalues -- 5.38559 5.39440 5.43206 5.45394 5.47780 Alpha virt. eigenvalues -- 5.49931 5.53538 5.56003 5.57276 5.59481 Alpha virt. eigenvalues -- 5.62061 5.63769 5.65837 5.67012 5.70113 Alpha virt. eigenvalues -- 5.79257 5.82395 5.84898 5.86818 5.89381 Alpha virt. eigenvalues -- 5.92521 5.93996 5.95163 5.96647 5.97687 Alpha virt. eigenvalues -- 6.00530 6.02585 6.03769 6.06903 6.10791 Alpha virt. eigenvalues -- 6.20251 6.22001 6.23095 6.24770 6.27877 Alpha virt. eigenvalues -- 6.31662 6.33423 6.37745 6.39742 6.41182 Alpha virt. eigenvalues -- 6.44916 6.49083 6.50795 6.52457 6.55445 Alpha virt. eigenvalues -- 6.56165 6.58696 6.61472 6.63012 6.66053 Alpha virt. eigenvalues -- 6.67914 6.69010 6.70933 6.74304 6.78150 Alpha virt. eigenvalues -- 6.79289 6.80085 6.81987 6.90148 6.91724 Alpha virt. eigenvalues -- 6.92643 6.96705 6.99760 7.00588 7.02617 Alpha virt. eigenvalues -- 7.03207 7.10661 7.12899 7.16403 7.17201 Alpha virt. eigenvalues -- 7.20209 7.26029 7.28434 7.29721 7.35700 Alpha virt. eigenvalues -- 7.37001 7.47049 7.51089 7.59823 7.74966 Alpha virt. eigenvalues -- 7.80386 7.85945 7.97673 8.20731 8.33288 Alpha virt. eigenvalues -- 8.34387 13.47647 15.02306 15.31708 15.43888 Alpha virt. eigenvalues -- 17.43819 17.58047 17.96485 18.43817 19.08470 Beta occ. eigenvalues -- -19.35876 -19.32278 -19.32044 -19.30060 -10.35687 Beta occ. eigenvalues -- -10.35469 -10.29469 -10.28876 -10.28034 -1.27506 Beta occ. eigenvalues -- -1.24614 -1.03160 -0.96278 -0.88623 -0.83826 Beta occ. eigenvalues -- -0.80047 -0.71427 -0.69546 -0.62508 -0.60573 Beta occ. eigenvalues -- -0.59649 -0.57511 -0.56175 -0.54559 -0.51393 Beta occ. eigenvalues -- -0.50828 -0.49056 -0.48493 -0.47504 -0.47060 Beta occ. eigenvalues -- -0.44337 -0.43639 -0.42098 -0.39877 -0.36668 Beta occ. eigenvalues -- -0.34382 Beta virt. eigenvalues -- -0.02800 0.02505 0.03583 0.03806 0.04276 Beta virt. eigenvalues -- 0.05229 0.05572 0.05891 0.06518 0.06902 Beta virt. eigenvalues -- 0.07858 0.08211 0.08873 0.10647 0.10876 Beta virt. eigenvalues -- 0.11323 0.11557 0.12100 0.12534 0.12903 Beta virt. eigenvalues -- 0.13197 0.14024 0.14217 0.14693 0.14846 Beta virt. eigenvalues -- 0.15203 0.15779 0.16051 0.16178 0.16500 Beta virt. eigenvalues -- 0.17440 0.18179 0.18832 0.19789 0.20016 Beta virt. eigenvalues -- 0.20741 0.21461 0.21955 0.22678 0.23083 Beta virt. eigenvalues -- 0.23253 0.23755 0.24368 0.24946 0.25028 Beta virt. eigenvalues -- 0.25939 0.26061 0.26500 0.26855 0.27644 Beta virt. eigenvalues -- 0.28461 0.28765 0.29209 0.29430 0.29762 Beta virt. eigenvalues -- 0.30597 0.31141 0.31509 0.31826 0.32604 Beta virt. eigenvalues -- 0.32742 0.33444 0.33579 0.33937 0.34846 Beta virt. eigenvalues -- 0.35239 0.35718 0.36615 0.37168 0.37284 Beta virt. eigenvalues -- 0.38318 0.38872 0.39139 0.39656 0.40417 Beta virt. eigenvalues -- 0.40773 0.40973 0.41934 0.42178 0.42265 Beta virt. eigenvalues -- 0.42549 0.43166 0.43618 0.44116 0.44314 Beta virt. eigenvalues -- 0.44444 0.45310 0.45813 0.46133 0.46766 Beta virt. eigenvalues -- 0.46986 0.47435 0.48212 0.48930 0.49216 Beta virt. eigenvalues -- 0.50191 0.50756 0.51186 0.51584 0.52357 Beta virt. eigenvalues -- 0.52903 0.53488 0.54171 0.54461 0.54853 Beta virt. eigenvalues -- 0.55467 0.56450 0.57365 0.57644 0.58672 Beta virt. eigenvalues -- 0.59387 0.59730 0.59873 0.60136 0.60757 Beta virt. eigenvalues -- 0.61154 0.61966 0.62679 0.63764 0.64327 Beta virt. eigenvalues -- 0.65576 0.65895 0.66168 0.67669 0.68758 Beta virt. eigenvalues -- 0.69084 0.70727 0.70845 0.71618 0.72411 Beta virt. eigenvalues -- 0.73236 0.74428 0.75137 0.75505 0.76204 Beta virt. eigenvalues -- 0.76904 0.77299 0.78508 0.79193 0.79482 Beta virt. eigenvalues -- 0.80221 0.80357 0.81324 0.81763 0.82007 Beta virt. eigenvalues -- 0.82833 0.83365 0.84028 0.84747 0.85565 Beta virt. eigenvalues -- 0.85957 0.86373 0.86750 0.87721 0.88126 Beta virt. eigenvalues -- 0.88491 0.89411 0.89867 0.90621 0.91212 Beta virt. eigenvalues -- 0.91826 0.92421 0.92847 0.93067 0.95049 Beta virt. eigenvalues -- 0.95821 0.96198 0.97239 0.97310 0.98167 Beta virt. eigenvalues -- 0.98464 0.98937 1.00222 1.00699 1.00973 Beta virt. eigenvalues -- 1.01609 1.01914 1.02431 1.02935 1.03591 Beta virt. eigenvalues -- 1.04192 1.04653 1.05065 1.05962 1.07589 Beta virt. eigenvalues -- 1.08333 1.08739 1.09358 1.10447 1.10646 Beta virt. eigenvalues -- 1.11264 1.11999 1.12421 1.13449 1.14180 Beta virt. eigenvalues -- 1.14626 1.15137 1.15923 1.17356 1.18031 Beta virt. eigenvalues -- 1.18926 1.19161 1.19720 1.20087 1.20963 Beta virt. eigenvalues -- 1.21830 1.22812 1.23224 1.23965 1.25750 Beta virt. eigenvalues -- 1.26773 1.27490 1.28019 1.28459 1.29317 Beta virt. eigenvalues -- 1.30349 1.30894 1.31631 1.31883 1.33099 Beta virt. eigenvalues -- 1.33949 1.34486 1.36194 1.37108 1.37483 Beta virt. eigenvalues -- 1.38174 1.38462 1.39748 1.40922 1.42091 Beta virt. eigenvalues -- 1.42207 1.44046 1.44548 1.45731 1.46083 Beta virt. eigenvalues -- 1.47149 1.48596 1.48951 1.49872 1.50686 Beta virt. eigenvalues -- 1.50844 1.51825 1.52113 1.53283 1.53956 Beta virt. eigenvalues -- 1.55249 1.55731 1.56682 1.57430 1.57789 Beta virt. eigenvalues -- 1.58628 1.59170 1.60102 1.60291 1.61691 Beta virt. eigenvalues -- 1.62022 1.62997 1.63651 1.64052 1.64934 Beta virt. eigenvalues -- 1.65222 1.65943 1.67448 1.67760 1.68473 Beta virt. eigenvalues -- 1.69309 1.69742 1.70215 1.71296 1.71730 Beta virt. eigenvalues -- 1.72821 1.73859 1.74065 1.75698 1.76330 Beta virt. eigenvalues -- 1.77357 1.77552 1.79365 1.80209 1.80675 Beta virt. eigenvalues -- 1.81542 1.82085 1.82505 1.83850 1.85246 Beta virt. eigenvalues -- 1.86057 1.86800 1.87979 1.88523 1.89314 Beta virt. eigenvalues -- 1.90343 1.90649 1.91215 1.92580 1.93369 Beta virt. eigenvalues -- 1.94456 1.95599 1.96575 1.97077 1.97918 Beta virt. eigenvalues -- 1.99646 2.01416 2.01984 2.02444 2.03278 Beta virt. eigenvalues -- 2.05282 2.06905 2.07445 2.08971 2.09917 Beta virt. eigenvalues -- 2.10794 2.11676 2.12065 2.13159 2.14238 Beta virt. eigenvalues -- 2.15369 2.16081 2.16764 2.17994 2.19290 Beta virt. eigenvalues -- 2.19728 2.20704 2.21641 2.22873 2.24825 Beta virt. eigenvalues -- 2.25179 2.26250 2.27047 2.28115 2.28982 Beta virt. eigenvalues -- 2.29159 2.30440 2.31375 2.32771 2.34633 Beta virt. eigenvalues -- 2.34960 2.36621 2.38279 2.39665 2.40341 Beta virt. eigenvalues -- 2.42023 2.43446 2.44187 2.47918 2.48772 Beta virt. eigenvalues -- 2.49262 2.50157 2.52502 2.53179 2.54798 Beta virt. eigenvalues -- 2.56863 2.58634 2.59223 2.60805 2.62441 Beta virt. eigenvalues -- 2.65147 2.67468 2.68144 2.70157 2.73247 Beta virt. eigenvalues -- 2.74300 2.76569 2.77770 2.80675 2.81775 Beta virt. eigenvalues -- 2.83018 2.84353 2.86663 2.87270 2.88461 Beta virt. eigenvalues -- 2.90308 2.90810 2.93014 2.96501 2.97462 Beta virt. eigenvalues -- 2.98908 3.01256 3.04410 3.04788 3.06706 Beta virt. eigenvalues -- 3.10546 3.13224 3.15789 3.17023 3.18470 Beta virt. eigenvalues -- 3.19864 3.21057 3.23200 3.26658 3.28053 Beta virt. eigenvalues -- 3.28208 3.29922 3.30864 3.32907 3.34149 Beta virt. eigenvalues -- 3.35590 3.37359 3.38808 3.39802 3.41514 Beta virt. eigenvalues -- 3.42754 3.44949 3.45025 3.46308 3.48385 Beta virt. eigenvalues -- 3.50045 3.50663 3.52302 3.53549 3.53965 Beta virt. eigenvalues -- 3.55244 3.56534 3.57642 3.59361 3.60112 Beta virt. eigenvalues -- 3.62004 3.63132 3.63881 3.65934 3.66624 Beta virt. eigenvalues -- 3.68780 3.69790 3.70144 3.72660 3.72866 Beta virt. eigenvalues -- 3.74107 3.74609 3.75610 3.76557 3.77077 Beta virt. eigenvalues -- 3.78283 3.82011 3.82532 3.84432 3.85823 Beta virt. eigenvalues -- 3.87398 3.89214 3.89997 3.92235 3.95302 Beta virt. eigenvalues -- 3.95522 3.97088 3.98498 3.99209 4.00060 Beta virt. eigenvalues -- 4.02143 4.03346 4.04091 4.04547 4.05846 Beta virt. eigenvalues -- 4.06761 4.08324 4.08728 4.10134 4.10407 Beta virt. eigenvalues -- 4.12146 4.12767 4.15873 4.16066 4.17034 Beta virt. eigenvalues -- 4.20466 4.22693 4.23196 4.24229 4.26517 Beta virt. eigenvalues -- 4.27100 4.28515 4.30261 4.31127 4.33860 Beta virt. eigenvalues -- 4.36815 4.37236 4.38602 4.40219 4.42106 Beta virt. eigenvalues -- 4.43557 4.45174 4.46276 4.47106 4.49051 Beta virt. eigenvalues -- 4.50420 4.52863 4.53341 4.55661 4.55927 Beta virt. eigenvalues -- 4.58173 4.58907 4.61901 4.62891 4.64211 Beta virt. eigenvalues -- 4.65858 4.66494 4.69412 4.70167 4.71218 Beta virt. eigenvalues -- 4.71976 4.73404 4.75416 4.77336 4.78586 Beta virt. eigenvalues -- 4.78951 4.81048 4.83137 4.83691 4.85535 Beta virt. eigenvalues -- 4.87050 4.89533 4.91939 4.94329 4.96161 Beta virt. eigenvalues -- 4.97174 4.98174 5.01794 5.02447 5.02521 Beta virt. eigenvalues -- 5.06374 5.08148 5.08594 5.09314 5.12701 Beta virt. eigenvalues -- 5.13685 5.14648 5.15774 5.18277 5.19607 Beta virt. eigenvalues -- 5.20418 5.21319 5.21648 5.23906 5.24550 Beta virt. eigenvalues -- 5.27350 5.31235 5.31744 5.33936 5.34526 Beta virt. eigenvalues -- 5.37241 5.38578 5.39535 5.43237 5.45435 Beta virt. eigenvalues -- 5.47844 5.50037 5.53571 5.56082 5.57362 Beta virt. eigenvalues -- 5.59553 5.62208 5.63853 5.65910 5.67042 Beta virt. eigenvalues -- 5.70248 5.79878 5.82634 5.85026 5.86891 Beta virt. eigenvalues -- 5.89579 5.93291 5.94082 5.96114 5.96869 Beta virt. eigenvalues -- 5.98622 6.01089 6.02806 6.04425 6.07587 Beta virt. eigenvalues -- 6.10981 6.21055 6.22974 6.25567 6.27630 Beta virt. eigenvalues -- 6.28485 6.33644 6.34384 6.37921 6.39915 Beta virt. eigenvalues -- 6.41440 6.45242 6.50679 6.52043 6.54516 Beta virt. eigenvalues -- 6.55557 6.56408 6.58852 6.62526 6.64225 Beta virt. eigenvalues -- 6.67960 6.68011 6.70422 6.71960 6.74537 Beta virt. eigenvalues -- 6.80031 6.80957 6.83497 6.85371 6.90629 Beta virt. eigenvalues -- 6.92564 6.93178 7.00072 7.00984 7.02325 Beta virt. eigenvalues -- 7.02783 7.03680 7.10713 7.12941 7.16919 Beta virt. eigenvalues -- 7.20377 7.22238 7.27064 7.28764 7.32265 Beta virt. eigenvalues -- 7.36208 7.37942 7.49926 7.51360 7.59842 Beta virt. eigenvalues -- 7.74972 7.81265 7.86066 7.98913 8.20741 Beta virt. eigenvalues -- 8.34171 8.34521 13.50523 15.03551 15.31891 Beta virt. eigenvalues -- 15.43913 17.43814 17.58049 17.96492 18.43810 Beta virt. eigenvalues -- 19.08487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.373471 0.469567 -0.005933 0.007420 -0.013907 -0.010978 2 C 0.469567 6.335970 0.380043 0.410259 -0.257133 -0.213578 3 H -0.005933 0.380043 0.406426 -0.014528 -0.033991 -0.002203 4 H 0.007420 0.410259 -0.014528 0.354213 -0.009750 -0.014403 5 C -0.013907 -0.257133 -0.033991 -0.009750 5.868668 0.206543 6 H -0.010978 -0.213578 -0.002203 -0.014403 0.206543 0.681825 7 C -0.010499 0.160048 -0.019227 0.006333 -0.203092 -0.123340 8 H -0.004831 -0.103683 -0.028512 -0.002397 -0.006888 0.034070 9 H -0.018301 -0.002144 0.009851 0.002747 -0.054214 0.020701 10 C 0.005207 -0.032867 0.007207 -0.000862 0.177980 0.070281 11 H 0.000979 0.006869 -0.000300 0.000150 0.052528 -0.036824 12 C -0.000438 0.011628 0.000439 0.000534 -0.046558 -0.011112 13 H -0.000526 -0.002779 -0.000113 -0.000165 -0.021444 0.008598 14 H 0.000090 0.002925 0.000525 0.000217 0.010258 -0.000660 15 H 0.000168 0.000737 -0.000034 0.000006 -0.008422 -0.000506 16 O -0.002386 0.077035 0.007130 -0.012095 -0.248406 -0.008277 17 O -0.003444 -0.001722 0.021114 0.005383 -0.129943 0.011646 18 H 0.000607 -0.005177 0.000384 0.002311 0.014466 -0.000860 19 O -0.000811 -0.004136 -0.000712 -0.000209 -0.016004 0.001269 20 O 0.000337 0.010560 0.000417 0.000534 -0.014903 -0.012683 7 8 9 10 11 12 1 H -0.010499 -0.004831 -0.018301 0.005207 0.000979 -0.000438 2 C 0.160048 -0.103683 -0.002144 -0.032867 0.006869 0.011628 3 H -0.019227 -0.028512 0.009851 0.007207 -0.000300 0.000439 4 H 0.006333 -0.002397 0.002747 -0.000862 0.000150 0.000534 5 C -0.203092 -0.006888 -0.054214 0.177980 0.052528 -0.046558 6 H -0.123340 0.034070 0.020701 0.070281 -0.036824 -0.011112 7 C 6.226798 0.285458 0.337749 -0.330901 -0.009385 0.079059 8 H 0.285458 0.724672 -0.088616 -0.052686 0.010020 -0.043686 9 H 0.337749 -0.088616 0.654487 -0.153091 -0.025250 0.013953 10 C -0.330901 -0.052686 -0.153091 6.053872 0.271678 -0.155854 11 H -0.009385 0.010020 -0.025250 0.271678 0.549779 -0.073703 12 C 0.079059 -0.043686 0.013953 -0.155854 -0.073703 6.015334 13 H 0.011786 0.013797 0.001981 -0.003966 0.010360 0.311358 14 H -0.029920 -0.032877 0.000328 -0.000805 -0.013262 0.398374 15 H -0.006357 -0.003921 -0.000881 -0.025385 -0.040502 0.453038 16 O 0.035791 0.000964 -0.015131 -0.036601 0.006933 -0.006582 17 O -0.046689 -0.019055 0.025434 0.031231 -0.005305 0.004430 18 H 0.014183 0.003053 -0.001085 -0.003187 0.000100 0.002081 19 O 0.057549 0.010583 0.036035 -0.140527 -0.076907 0.038224 20 O 0.077913 -0.009604 -0.048937 -0.084949 0.038631 -0.010824 13 14 15 16 17 18 1 H -0.000526 0.000090 0.000168 -0.002386 -0.003444 0.000607 2 C -0.002779 0.002925 0.000737 0.077035 -0.001722 -0.005177 3 H -0.000113 0.000525 -0.000034 0.007130 0.021114 0.000384 4 H -0.000165 0.000217 0.000006 -0.012095 0.005383 0.002311 5 C -0.021444 0.010258 -0.008422 -0.248406 -0.129943 0.014466 6 H 0.008598 -0.000660 -0.000506 -0.008277 0.011646 -0.000860 7 C 0.011786 -0.029920 -0.006357 0.035791 -0.046689 0.014183 8 H 0.013797 -0.032877 -0.003921 0.000964 -0.019055 0.003053 9 H 0.001981 0.000328 -0.000881 -0.015131 0.025434 -0.001085 10 C -0.003966 -0.000805 -0.025385 -0.036601 0.031231 -0.003187 11 H 0.010360 -0.013262 -0.040502 0.006933 -0.005305 0.000100 12 C 0.311358 0.398374 0.453038 -0.006582 0.004430 0.002081 13 H 0.376859 -0.008143 -0.053362 0.010107 -0.022091 0.000277 14 H -0.008143 0.397521 0.011160 -0.003418 -0.002842 0.000388 15 H -0.053362 0.011160 0.457373 -0.000917 0.007533 -0.000375 16 O 0.010107 -0.003418 -0.000917 8.886748 -0.197788 0.017162 17 O -0.022091 -0.002842 0.007533 -0.197788 8.500224 0.102304 18 H 0.000277 0.000388 -0.000375 0.017162 0.102304 0.730476 19 O -0.001378 0.012031 0.033232 0.004679 -0.001426 0.000162 20 O -0.001488 -0.002772 -0.005214 0.001207 -0.000670 0.000014 19 20 1 H -0.000811 0.000337 2 C -0.004136 0.010560 3 H -0.000712 0.000417 4 H -0.000209 0.000534 5 C -0.016004 -0.014903 6 H 0.001269 -0.012683 7 C 0.057549 0.077913 8 H 0.010583 -0.009604 9 H 0.036035 -0.048937 10 C -0.140527 -0.084949 11 H -0.076907 0.038631 12 C 0.038224 -0.010824 13 H -0.001378 -0.001488 14 H 0.012031 -0.002772 15 H 0.033232 -0.005214 16 O 0.004679 0.001207 17 O -0.001426 -0.000670 18 H 0.000162 0.000014 19 O 8.605249 -0.296743 20 O -0.296743 8.747092 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002197 0.002284 0.000995 -0.001499 -0.000961 0.000279 2 C 0.002284 0.008583 0.002060 -0.001613 -0.005242 0.003080 3 H 0.000995 0.002060 0.000002 -0.000219 0.000727 0.000153 4 H -0.001499 -0.001613 -0.000219 0.001503 -0.001163 -0.000072 5 C -0.000961 -0.005242 0.000727 -0.001163 -0.022656 0.000641 6 H 0.000279 0.003080 0.000153 -0.000072 0.000641 0.000233 7 C -0.000149 0.007202 -0.000843 0.002415 0.013200 -0.000488 8 H -0.001487 -0.005347 -0.001505 0.000675 0.010586 -0.001534 9 H -0.001742 -0.008355 -0.001198 0.000349 0.008251 -0.001725 10 C -0.000261 -0.001084 0.000412 -0.000339 -0.008594 0.000626 11 H 0.000147 -0.000157 0.000069 -0.000165 -0.001125 0.000298 12 C 0.000070 -0.000014 -0.000249 0.000162 0.001718 -0.000767 13 H -0.000108 -0.000771 -0.000096 0.000025 0.002303 -0.000395 14 H 0.000099 0.000411 0.000040 -0.000020 -0.001034 0.000002 15 H 0.000021 0.000287 0.000000 0.000034 -0.001248 -0.000112 16 O -0.000251 -0.001519 -0.000369 0.000413 0.002617 -0.000253 17 O -0.000001 0.000300 -0.000045 0.000080 0.000818 -0.000116 18 H 0.000030 0.000097 0.000067 -0.000060 -0.000186 0.000016 19 O -0.000343 -0.001766 -0.000180 0.000027 0.002965 -0.000740 20 O 0.000352 0.001163 0.000115 0.000001 0.000601 0.000989 7 8 9 10 11 12 1 H -0.000149 -0.001487 -0.001742 -0.000261 0.000147 0.000070 2 C 0.007202 -0.005347 -0.008355 -0.001084 -0.000157 -0.000014 3 H -0.000843 -0.001505 -0.001198 0.000412 0.000069 -0.000249 4 H 0.002415 0.000675 0.000349 -0.000339 -0.000165 0.000162 5 C 0.013200 0.010586 0.008251 -0.008594 -0.001125 0.001718 6 H -0.000488 -0.001534 -0.001725 0.000626 0.000298 -0.000767 7 C 0.041313 -0.017927 -0.032355 0.009185 -0.002600 -0.003318 8 H -0.017927 0.010533 0.008766 -0.002897 0.000625 -0.002006 9 H -0.032355 0.008766 0.019979 0.006382 0.002292 -0.000603 10 C 0.009185 -0.002897 0.006382 -0.003184 0.008279 -0.006723 11 H -0.002600 0.000625 0.002292 0.008279 0.005823 -0.004999 12 C -0.003318 -0.002006 -0.000603 -0.006723 -0.004999 0.013796 13 H -0.004760 0.000892 0.000903 0.005792 0.000361 -0.005817 14 H 0.002542 -0.000821 -0.000152 -0.002101 0.000110 0.002664 15 H 0.002967 -0.000662 -0.000824 -0.012841 -0.000368 0.005992 16 O -0.002541 0.000782 0.000100 0.000980 0.000118 -0.000432 17 O -0.000404 -0.000700 0.000149 0.000324 0.000136 0.000144 18 H 0.000066 0.000029 -0.000018 -0.000091 -0.000013 -0.000026 19 O -0.009062 0.009028 0.010731 -0.030736 -0.005796 0.009974 20 O 0.010194 -0.005068 -0.017197 0.021880 -0.000777 -0.003115 13 14 15 16 17 18 1 H -0.000108 0.000099 0.000021 -0.000251 -0.000001 0.000030 2 C -0.000771 0.000411 0.000287 -0.001519 0.000300 0.000097 3 H -0.000096 0.000040 0.000000 -0.000369 -0.000045 0.000067 4 H 0.000025 -0.000020 0.000034 0.000413 0.000080 -0.000060 5 C 0.002303 -0.001034 -0.001248 0.002617 0.000818 -0.000186 6 H -0.000395 0.000002 -0.000112 -0.000253 -0.000116 0.000016 7 C -0.004760 0.002542 0.002967 -0.002541 -0.000404 0.000066 8 H 0.000892 -0.000821 -0.000662 0.000782 -0.000700 0.000029 9 H 0.000903 -0.000152 -0.000824 0.000100 0.000149 -0.000018 10 C 0.005792 -0.002101 -0.012841 0.000980 0.000324 -0.000091 11 H 0.000361 0.000110 -0.000368 0.000118 0.000136 -0.000013 12 C -0.005817 0.002664 0.005992 -0.000432 0.000144 -0.000026 13 H 0.000197 0.001956 -0.001557 0.000146 -0.000451 0.000083 14 H 0.001956 -0.002485 -0.001754 -0.000056 0.000098 -0.000022 15 H -0.001557 -0.001754 0.007406 0.000020 0.000073 -0.000009 16 O 0.000146 -0.000056 0.000020 0.000164 -0.000220 0.000000 17 O -0.000451 0.000098 0.000073 -0.000220 -0.000003 -0.000045 18 H 0.000083 -0.000022 -0.000009 0.000000 -0.000045 0.000080 19 O -0.000094 -0.000775 0.003775 0.000155 -0.000006 0.000003 20 O 0.000158 0.000078 -0.000532 -0.000171 0.000001 -0.000001 19 20 1 H -0.000343 0.000352 2 C -0.001766 0.001163 3 H -0.000180 0.000115 4 H 0.000027 0.000001 5 C 0.002965 0.000601 6 H -0.000740 0.000989 7 C -0.009062 0.010194 8 H 0.009028 -0.005068 9 H 0.010731 -0.017197 10 C -0.030736 0.021880 11 H -0.005796 -0.000777 12 C 0.009974 -0.003115 13 H -0.000094 0.000158 14 H -0.000775 0.000078 15 H 0.003775 -0.000532 16 O 0.000155 -0.000171 17 O -0.000006 0.000001 18 H 0.000003 -0.000001 19 O 0.472200 -0.164482 20 O -0.164482 0.856784 Mulliken charges and spin densities: 1 2 1 H 0.214208 -0.000329 2 C -1.242424 -0.000403 3 H 0.272017 -0.000065 4 H 0.264301 0.000533 5 C 0.734210 0.002217 6 H 0.400489 0.000115 7 C -0.513256 0.014638 8 H 0.314139 0.001962 9 H 0.304384 -0.006268 10 C 0.404225 -0.014992 11 H 0.333411 0.002258 12 C -0.979693 0.006449 13 H 0.370331 -0.001234 14 H 0.260880 -0.001219 15 H 0.182626 0.000669 16 O -0.516155 -0.000316 17 O -0.278326 0.000134 18 H 0.122713 0.000000 19 O -0.260162 0.294879 20 O -0.387919 0.700971 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.491897 -0.000264 5 C 1.134699 0.002333 7 C 0.105267 0.010332 10 C 0.737636 -0.012734 12 C -0.165856 0.004665 16 O -0.516155 -0.000316 17 O -0.155612 0.000133 19 O -0.260162 0.294879 20 O -0.387919 0.700971 APT charges: 1 1 H 0.011614 2 C -0.024927 3 H 0.007181 4 H -0.014277 5 C 0.488266 6 H -0.033642 7 C -0.062275 8 H 0.005135 9 H 0.018341 10 C 0.448016 11 H -0.040393 12 C -0.012282 13 H 0.044392 14 H 0.007226 15 H -0.000551 16 O -0.345231 17 O -0.298095 18 H 0.250524 19 O -0.315697 20 O -0.133324 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.020409 5 C 0.454624 7 C -0.038800 10 C 0.407624 12 C 0.038785 16 O -0.345231 17 O -0.047571 19 O -0.315697 20 O -0.133324 Electronic spatial extent (au): = 1484.8652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5133 Y= -0.0872 Z= 0.0695 Tot= 3.5151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4784 YY= -54.8495 ZZ= -54.1848 XY= 5.0534 XZ= 2.8588 YZ= -0.4587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9741 YY= 0.6548 ZZ= 1.3194 XY= 5.0534 XZ= 2.8588 YZ= -0.4587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.3359 YYY= 1.3192 ZZZ= 0.1324 XYY= -2.1648 XXY= 17.4449 XXZ= -2.7309 XZZ= 2.7918 YZZ= 0.0240 YYZ= 0.1449 XYZ= 3.6603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1146.2433 YYYY= -506.4367 ZZZZ= -130.9587 XXXY= -23.9857 XXXZ= 30.7255 YYYX= -16.1716 YYYZ= 0.8277 ZZZX= 2.0767 ZZZY= -5.5951 XXYY= -284.6266 XXZZ= -218.4180 YYZZ= -108.1337 XXYZ= -6.4433 YYXZ= -0.9896 ZZXY= -5.9330 N-N= 4.987541184633D+02 E-N=-2.164526193243D+03 KE= 4.950191423062D+02 Exact polarizability: 91.094 -3.411 86.879 2.279 -2.425 70.100 Approx polarizability: 86.564 -6.502 91.006 2.317 -4.901 84.370 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00466 0.00166 0.00155 2 C(13) 0.00054 0.60277 0.21508 0.20106 3 H(1) 0.00001 0.02816 0.01005 0.00939 4 H(1) 0.00014 0.62700 0.22373 0.20914 5 C(13) -0.00081 -0.91360 -0.32599 -0.30474 6 H(1) -0.00001 -0.03646 -0.01301 -0.01216 7 C(13) 0.00359 4.03085 1.43831 1.34455 8 H(1) -0.00022 -1.00371 -0.35815 -0.33480 9 H(1) -0.00050 -2.21262 -0.78952 -0.73805 10 C(13) -0.01027 -11.54500 -4.11954 -3.85100 11 H(1) 0.00356 15.90997 5.67707 5.30699 12 C(13) 0.00008 0.09327 0.03328 0.03111 13 H(1) -0.00042 -1.89372 -0.67573 -0.63168 14 H(1) -0.00013 -0.59567 -0.21255 -0.19870 15 H(1) -0.00010 -0.42899 -0.15307 -0.14310 16 O(17) 0.00007 -0.04144 -0.01479 -0.01382 17 O(17) 0.00003 -0.01642 -0.00586 -0.00548 18 H(1) 0.00000 0.01596 0.00569 0.00532 19 O(17) 0.04014 -24.33206 -8.68229 -8.11630 20 O(17) 0.03962 -24.01814 -8.57027 -8.01159 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001934 -0.000556 -0.001378 2 Atom 0.002660 -0.001113 -0.001548 3 Atom 0.001814 -0.000990 -0.000823 4 Atom 0.001379 -0.000686 -0.000693 5 Atom 0.004926 -0.002786 -0.002140 6 Atom 0.003353 -0.002241 -0.001113 7 Atom 0.008622 0.005144 -0.013766 8 Atom 0.005373 -0.004264 -0.001108 9 Atom 0.015888 -0.005775 -0.010114 10 Atom 0.012670 -0.002203 -0.010466 11 Atom 0.004356 -0.004685 0.000330 12 Atom 0.000463 0.004043 -0.004507 13 Atom 0.000882 0.001277 -0.002158 14 Atom -0.000782 0.003970 -0.003188 15 Atom -0.003553 0.007737 -0.004184 16 Atom 0.001441 -0.000260 -0.001182 17 Atom 0.001556 -0.000373 -0.001184 18 Atom 0.001105 -0.000458 -0.000648 19 Atom -0.343481 -0.459173 0.802654 20 Atom -0.645508 -0.781303 1.426811 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001393 0.000100 0.000052 2 Atom 0.001169 0.000238 0.000087 3 Atom 0.000381 0.000697 0.000085 4 Atom 0.000358 -0.000227 -0.000016 5 Atom 0.000124 -0.001929 -0.000179 6 Atom 0.000414 -0.002271 -0.000208 7 Atom 0.013191 0.006510 0.007884 8 Atom -0.001264 0.005238 -0.000819 9 Atom 0.005381 0.004306 0.000723 10 Atom -0.008728 -0.006269 0.002012 11 Atom -0.007323 -0.012953 0.005407 12 Atom -0.007937 0.000598 -0.000391 13 Atom -0.003582 -0.000632 0.000796 14 Atom -0.005292 0.001915 -0.002728 15 Atom -0.003674 -0.000684 0.002494 16 Atom -0.000863 -0.000474 0.000565 17 Atom -0.000954 0.000168 -0.000232 18 Atom -0.000547 0.000117 -0.000043 19 Atom 0.414234 0.837163 0.827958 20 Atom 0.793402 1.549987 1.462302 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.737 -0.263 -0.246 -0.0119 -0.0433 0.9990 1 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 -0.4090 0.9119 0.0347 Bcc 0.0026 1.366 0.487 0.456 0.9124 0.4082 0.0285 Baa -0.0016 -0.210 -0.075 -0.070 -0.0108 -0.1619 0.9867 2 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 -0.2790 0.9481 0.1525 Bcc 0.0030 0.404 0.144 0.135 0.9602 0.2737 0.0554 Baa -0.0010 -0.556 -0.198 -0.186 -0.1666 0.9745 0.1503 3 H(1) Bbb -0.0010 -0.531 -0.189 -0.177 -0.2131 -0.1844 0.9595 Bcc 0.0020 1.087 0.388 0.362 0.9627 0.1278 0.2384 Baa -0.0008 -0.405 -0.144 -0.135 -0.1939 0.8624 -0.4675 4 H(1) Bbb -0.0007 -0.376 -0.134 -0.125 0.0135 0.4789 0.8778 Bcc 0.0015 0.781 0.279 0.260 0.9809 0.1639 -0.1045 Baa -0.0029 -0.386 -0.138 -0.129 0.1093 0.8606 0.4974 5 C(13) Bbb -0.0025 -0.342 -0.122 -0.114 0.2231 -0.5088 0.8314 Bcc 0.0054 0.728 0.260 0.243 0.9686 0.0200 -0.2476 Baa -0.0023 -1.215 -0.434 -0.405 -0.0076 0.9869 0.1612 6 H(1) Bbb -0.0021 -1.099 -0.392 -0.367 0.3922 -0.1453 0.9083 Bcc 0.0043 2.315 0.826 0.772 0.9199 0.0701 -0.3860 Baa -0.0168 -2.252 -0.803 -0.751 -0.0964 -0.2849 0.9537 7 C(13) Bbb -0.0062 -0.830 -0.296 -0.277 -0.6924 0.7076 0.1414 Bcc 0.0230 3.082 1.100 1.028 0.7151 0.6467 0.2655 Baa -0.0045 -2.382 -0.850 -0.795 -0.0085 0.9683 0.2496 8 H(1) Bbb -0.0040 -2.136 -0.762 -0.713 -0.4982 -0.2205 0.8386 Bcc 0.0085 4.519 1.612 1.507 0.8670 -0.1173 0.4842 Baa -0.0108 -5.770 -2.059 -1.925 -0.1662 0.0361 0.9854 9 H(1) Bbb -0.0070 -3.744 -1.336 -1.249 -0.2152 0.9739 -0.0720 Bcc 0.0178 9.514 3.395 3.173 0.9623 0.2241 0.1541 Baa -0.0121 -1.619 -0.578 -0.540 0.2551 0.0286 0.9665 10 C(13) Bbb -0.0061 -0.823 -0.294 -0.274 0.3822 0.9152 -0.1280 Bcc 0.0182 2.441 0.871 0.814 0.8882 -0.4020 -0.2225 Baa -0.0109 -5.819 -2.076 -1.941 0.6890 0.2074 0.6945 11 H(1) Bbb -0.0080 -4.288 -1.530 -1.430 0.1245 0.9101 -0.3954 Bcc 0.0189 10.106 3.606 3.371 0.7140 -0.3589 -0.6012 Baa -0.0059 -0.794 -0.283 -0.265 0.7752 0.6113 -0.1593 12 C(13) Bbb -0.0045 -0.604 -0.216 -0.201 0.0964 0.1347 0.9862 Bcc 0.0104 1.398 0.499 0.466 -0.6243 0.7798 -0.0454 Baa -0.0025 -1.355 -0.484 -0.452 0.6480 0.6797 -0.3436 13 H(1) Bbb -0.0023 -1.213 -0.433 -0.405 0.3451 0.1401 0.9280 Bcc 0.0048 2.568 0.916 0.857 -0.6790 0.7199 0.1438 Baa -0.0043 -2.295 -0.819 -0.766 0.7519 0.2849 -0.5946 14 H(1) Bbb -0.0041 -2.163 -0.772 -0.722 0.3997 0.5202 0.7547 Bcc 0.0084 4.458 1.591 1.487 -0.5244 0.8051 -0.2772 Baa -0.0047 -2.517 -0.898 -0.839 -0.5184 -0.3123 0.7961 15 H(1) Bbb -0.0046 -2.457 -0.877 -0.820 0.8085 0.1244 0.5753 Bcc 0.0093 4.974 1.775 1.659 -0.2787 0.9418 0.1880 Baa -0.0015 0.105 0.037 0.035 0.0261 -0.4126 0.9106 16 O(17) Bbb -0.0005 0.035 0.013 0.012 0.4525 0.8171 0.3572 Bcc 0.0019 -0.140 -0.050 -0.047 0.8914 -0.4027 -0.2080 Baa -0.0012 0.090 0.032 0.030 0.0456 0.3020 0.9522 17 O(17) Bbb -0.0007 0.052 0.019 0.017 0.3882 0.8729 -0.2955 Bcc 0.0020 -0.142 -0.051 -0.047 0.9205 -0.3831 0.0774 Baa -0.0007 -0.351 -0.125 -0.117 0.0020 0.2149 0.9766 18 H(1) Bbb -0.0006 -0.335 -0.120 -0.112 0.3068 0.9294 -0.2052 Bcc 0.0013 0.686 0.245 0.229 0.9518 -0.3000 0.0640 Baa -0.8692 62.895 22.443 20.980 0.0030 0.8955 -0.4450 19 O(17) Bbb -0.7811 56.517 20.167 18.852 0.9055 -0.1912 -0.3787 Bcc 1.6503 -119.412 -42.609 -39.832 0.4242 0.4018 0.8115 Baa -1.5175 109.805 39.181 36.627 -0.3763 0.8934 -0.2456 20 O(17) Bbb -1.4716 106.487 37.997 35.520 0.8196 0.1973 -0.5379 Bcc 2.9891 -216.292 -77.178 -72.147 0.4320 0.4037 0.8065 --------------------------------------------------------------------------------- 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 --- -7.2373 -2.6282 -0.0010 0.0008 0.0009 7.7572 Low frequencies --- 32.3213 88.0007 114.6484 Diagonal vibrational polarizability: 15.6586842 46.6815180 76.4615183 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 -- 32.2688 87.9951 114.6478 Red. masses -- 4.4258 4.4739 7.0232 Frc consts -- 0.0027 0.0204 0.0544 IR Inten -- 2.5436 1.9594 0.7254 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.03 0.30 0.21 -0.01 0.12 0.10 -0.05 -0.04 2 6 0.01 -0.02 0.14 0.13 -0.05 0.06 0.07 -0.06 0.00 3 1 0.08 -0.16 0.08 0.09 -0.14 0.04 0.08 -0.03 0.00 4 1 -0.03 0.06 0.09 0.15 -0.08 0.08 0.06 -0.12 -0.03 5 6 -0.03 0.07 0.07 0.07 0.07 -0.02 0.02 -0.06 0.05 6 1 -0.08 0.19 0.12 0.15 0.11 -0.03 -0.02 -0.06 0.06 7 6 0.00 -0.01 0.11 0.01 0.17 -0.09 0.05 -0.03 0.11 8 1 0.05 -0.03 0.09 -0.05 0.31 -0.02 0.07 -0.13 0.07 9 1 -0.04 -0.04 0.14 0.00 0.18 -0.25 0.13 0.00 0.22 10 6 0.04 -0.05 0.10 0.05 0.06 0.00 -0.06 0.11 0.08 11 1 0.14 -0.17 0.07 -0.05 0.04 0.00 -0.15 0.27 0.11 12 6 -0.01 -0.03 0.27 0.17 0.08 0.02 -0.10 0.07 -0.14 13 1 0.04 -0.08 0.43 0.10 0.09 -0.15 -0.10 0.12 -0.19 14 1 -0.15 0.08 0.29 0.39 0.11 0.02 -0.11 -0.09 -0.17 15 1 0.04 -0.07 0.23 0.10 0.04 0.20 -0.11 0.16 -0.23 16 8 -0.07 0.09 -0.12 -0.03 0.02 -0.02 0.00 -0.06 0.02 17 8 0.02 -0.05 -0.21 -0.26 -0.10 -0.01 0.28 0.03 -0.02 18 1 0.02 -0.07 -0.28 -0.24 -0.23 0.11 0.26 0.07 -0.22 19 8 -0.01 0.02 -0.07 0.07 -0.03 0.11 0.02 0.13 0.24 20 8 0.05 0.00 -0.22 -0.16 -0.16 -0.05 -0.29 -0.13 -0.28 4 5 6 A A A Frequencies -- 158.9759 190.0290 220.3576 Red. masses -- 3.2139 3.4830 1.2716 Frc consts -- 0.0479 0.0741 0.0364 IR Inten -- 3.1842 5.5280 0.4881 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.07 0.00 -0.21 0.02 0.00 -0.04 -0.03 0.15 2 6 0.04 -0.14 0.13 -0.14 0.05 0.13 0.03 0.01 -0.01 3 1 -0.21 -0.14 0.19 -0.38 0.09 0.20 0.15 -0.09 -0.07 4 1 0.17 -0.29 0.32 0.01 0.10 0.37 -0.04 0.14 -0.10 5 6 0.02 -0.02 -0.02 0.06 -0.02 -0.08 0.03 0.00 -0.02 6 1 0.15 0.03 -0.04 0.16 0.00 -0.10 0.05 -0.01 -0.02 7 6 -0.08 0.10 -0.14 0.01 -0.06 -0.17 0.01 0.01 -0.03 8 1 -0.19 0.25 -0.06 0.00 -0.01 -0.14 0.00 0.02 -0.02 9 1 -0.07 0.13 -0.33 0.03 -0.05 -0.21 0.03 0.01 -0.04 10 6 -0.05 0.02 -0.07 -0.06 -0.06 -0.03 0.00 0.02 -0.02 11 1 -0.07 -0.08 -0.09 -0.20 -0.11 -0.04 0.00 0.01 -0.02 12 6 0.03 0.05 0.09 -0.11 -0.04 0.06 -0.04 0.02 0.03 13 1 0.03 0.04 0.08 -0.17 -0.11 -0.03 0.20 0.07 0.52 14 1 0.10 0.19 0.11 0.03 0.04 0.07 -0.59 0.04 0.04 15 1 0.03 -0.04 0.21 -0.18 -0.05 0.21 0.24 -0.04 -0.38 16 8 -0.04 -0.06 -0.01 0.21 0.05 -0.05 0.07 0.01 0.00 17 8 0.20 0.06 -0.02 -0.02 -0.06 -0.04 -0.01 -0.02 0.00 18 1 0.19 0.10 -0.20 -0.03 0.21 0.31 0.00 -0.10 0.02 19 8 -0.07 -0.04 -0.08 0.04 0.09 0.15 -0.01 -0.01 -0.01 20 8 -0.07 0.02 0.10 0.00 0.02 -0.03 -0.07 -0.02 0.04 7 8 9 A A A Frequencies -- 225.4670 253.8539 268.8910 Red. masses -- 1.0684 2.0378 1.5222 Frc consts -- 0.0320 0.0774 0.0648 IR Inten -- 3.7641 69.1705 39.5752 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.12 0.51 0.04 -0.02 0.05 -0.13 0.07 -0.20 2 6 -0.01 -0.01 0.01 0.00 -0.04 0.05 -0.06 0.09 -0.02 3 1 0.37 -0.32 -0.17 -0.10 -0.10 0.06 -0.13 0.24 0.04 4 1 -0.21 0.39 -0.26 0.05 -0.07 0.13 -0.02 0.06 0.05 5 6 0.00 -0.01 -0.01 0.00 0.02 -0.04 0.02 -0.02 0.03 6 1 0.01 -0.02 -0.01 0.02 0.06 -0.04 0.01 -0.07 0.01 7 6 -0.02 0.01 -0.03 0.00 -0.02 -0.06 0.00 0.00 0.02 8 1 -0.04 0.04 -0.01 0.02 0.00 -0.05 -0.02 -0.01 0.02 9 1 -0.02 0.01 -0.08 -0.04 -0.03 -0.06 0.04 0.02 0.02 10 6 -0.02 -0.01 -0.01 0.00 -0.05 -0.01 -0.01 0.03 0.00 11 1 -0.03 -0.02 -0.02 -0.06 -0.04 -0.01 0.02 0.03 0.00 12 6 -0.01 0.00 0.01 -0.04 -0.06 -0.03 0.03 0.04 0.02 13 1 -0.09 -0.03 -0.17 0.01 -0.06 0.08 0.00 0.05 -0.06 14 1 0.20 0.02 0.01 -0.18 -0.08 -0.04 0.15 0.07 0.03 15 1 -0.11 0.01 0.18 0.01 -0.03 -0.15 0.00 0.01 0.12 16 8 0.02 -0.01 0.01 -0.06 0.00 -0.02 0.06 0.00 0.02 17 8 0.03 0.01 0.02 -0.04 0.16 0.07 0.03 -0.10 -0.01 18 1 0.04 -0.12 -0.06 0.02 -0.74 -0.48 0.08 -0.78 -0.38 19 8 -0.01 0.01 0.00 0.07 0.02 0.08 -0.04 0.00 -0.04 20 8 0.00 0.01 0.00 0.07 -0.01 -0.03 -0.05 0.01 0.01 10 11 12 A A A Frequencies -- 288.2522 347.3112 389.9062 Red. masses -- 2.8050 2.8802 3.0711 Frc consts -- 0.1373 0.2047 0.2751 IR Inten -- 2.9913 6.5642 5.7680 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.07 -0.09 0.00 0.11 -0.07 -0.35 -0.07 0.10 2 6 0.17 0.00 -0.02 0.04 0.13 -0.01 -0.12 0.03 0.06 3 1 0.14 0.03 -0.01 0.11 0.23 0.00 -0.20 0.00 0.07 4 1 0.18 -0.17 -0.03 0.00 0.13 -0.07 -0.07 0.30 0.17 5 6 0.07 0.06 0.00 0.03 0.06 0.08 0.02 -0.02 -0.06 6 1 0.05 0.10 0.02 0.09 0.02 0.05 0.03 -0.02 -0.06 7 6 0.07 -0.05 0.03 -0.05 0.14 -0.06 0.13 -0.03 0.01 8 1 0.12 -0.15 -0.02 -0.20 0.41 0.08 0.23 -0.23 -0.09 9 1 0.05 -0.07 0.15 -0.17 0.13 -0.38 0.16 -0.04 0.25 10 6 0.01 -0.02 -0.01 0.05 -0.04 -0.02 0.14 0.09 -0.08 11 1 0.08 -0.05 -0.02 0.03 -0.06 -0.03 0.19 0.10 -0.08 12 6 -0.19 -0.04 0.05 -0.17 -0.07 -0.04 -0.05 0.10 0.05 13 1 -0.37 -0.27 -0.17 -0.23 -0.27 -0.01 -0.14 -0.16 0.09 14 1 0.03 0.03 0.06 -0.28 -0.10 -0.04 -0.09 0.27 0.08 15 1 -0.44 0.12 0.30 -0.28 0.14 -0.08 -0.19 0.21 0.16 16 8 0.09 0.08 -0.02 -0.10 0.00 0.08 -0.13 -0.12 -0.02 17 8 -0.04 0.08 0.02 0.07 -0.12 -0.04 -0.01 0.03 0.01 18 1 -0.02 -0.15 0.00 0.06 0.05 -0.08 -0.03 0.17 -0.01 19 8 -0.05 -0.06 -0.10 0.09 -0.04 0.03 0.15 -0.01 -0.07 20 8 -0.11 -0.04 0.05 0.07 -0.06 0.00 -0.07 -0.06 0.05 13 14 15 A A A Frequencies -- 461.7400 508.8038 555.3069 Red. masses -- 2.6281 3.7421 4.0204 Frc consts -- 0.3301 0.5708 0.7304 IR Inten -- 1.6078 13.0285 7.1846 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.10 0.05 0.14 -0.06 -0.04 0.01 0.06 0.09 2 6 -0.09 -0.06 0.01 -0.09 -0.16 -0.07 0.07 0.09 0.03 3 1 -0.21 -0.13 0.02 -0.04 -0.21 -0.09 0.00 0.01 0.03 4 1 -0.01 0.06 0.15 -0.13 -0.40 -0.16 0.11 0.19 0.11 5 6 0.01 -0.07 -0.08 -0.16 -0.05 0.06 0.07 0.07 -0.09 6 1 -0.03 -0.08 -0.07 -0.25 -0.09 0.07 0.20 0.05 -0.13 7 6 0.05 0.14 0.08 -0.12 0.01 0.06 0.04 0.01 -0.06 8 1 0.08 0.47 0.19 -0.26 -0.02 0.08 0.28 -0.32 -0.23 9 1 0.09 0.19 -0.27 -0.05 0.05 0.01 0.13 0.00 0.39 10 6 0.07 0.05 0.21 0.00 0.10 -0.10 -0.17 0.08 0.03 11 1 0.18 0.08 0.21 0.00 0.18 -0.08 -0.33 0.15 0.06 12 6 -0.05 0.00 -0.04 -0.06 0.18 0.02 -0.05 0.17 0.00 13 1 -0.11 -0.02 -0.14 -0.11 -0.01 0.09 -0.03 0.22 0.03 14 1 -0.09 -0.29 -0.09 -0.10 0.41 0.06 -0.05 0.22 0.01 15 1 -0.13 0.25 -0.20 -0.15 0.20 0.16 -0.02 0.09 0.03 16 8 0.09 -0.03 -0.07 0.13 0.12 0.01 -0.04 -0.05 0.02 17 8 -0.02 0.05 0.00 0.01 -0.01 0.00 0.02 -0.04 0.02 18 1 -0.01 -0.04 0.04 0.02 -0.14 0.04 0.01 0.03 -0.01 19 8 -0.07 -0.06 -0.05 0.13 -0.07 0.02 -0.16 -0.17 0.06 20 8 0.03 -0.02 -0.01 0.11 -0.10 -0.01 0.21 -0.10 -0.06 16 17 18 A A A Frequencies -- 604.4321 839.5034 854.7145 Red. masses -- 2.6536 4.4361 2.3254 Frc consts -- 0.5712 1.8420 1.0009 IR Inten -- 0.2828 12.8558 1.6555 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.06 -0.21 -0.23 -0.20 -0.23 0.01 0.01 -0.05 2 6 0.06 0.06 0.04 -0.09 -0.14 -0.03 0.00 0.00 0.02 3 1 0.26 0.45 0.10 0.11 0.12 -0.01 0.12 0.09 0.02 4 1 -0.04 0.22 -0.09 -0.23 -0.16 -0.24 -0.07 -0.06 -0.10 5 6 0.11 -0.16 0.16 0.08 -0.09 0.10 0.00 -0.03 0.02 6 1 0.02 0.04 0.24 0.20 -0.02 0.08 0.10 0.02 0.01 7 6 -0.04 -0.06 0.04 0.21 -0.11 -0.15 0.01 -0.07 -0.09 8 1 -0.40 0.14 0.20 0.16 0.12 -0.06 0.04 -0.02 -0.08 9 1 0.06 0.02 -0.31 0.27 -0.06 -0.38 0.06 -0.05 -0.09 10 6 -0.05 0.01 -0.05 0.12 -0.01 0.01 -0.13 0.00 0.14 11 1 -0.06 0.07 -0.03 -0.04 0.05 0.03 0.04 -0.29 0.06 12 6 -0.01 0.06 0.00 0.03 0.06 -0.02 -0.07 0.09 0.06 13 1 0.01 0.06 0.04 -0.02 -0.14 0.04 0.00 0.63 -0.25 14 1 0.01 0.17 0.02 -0.07 0.11 -0.01 0.15 -0.42 -0.04 15 1 0.02 -0.03 0.06 -0.06 0.19 -0.01 0.14 0.01 -0.22 16 8 0.01 -0.09 -0.12 -0.10 0.20 0.17 -0.03 0.04 0.04 17 8 -0.06 0.12 -0.04 -0.02 0.02 -0.08 -0.01 0.00 -0.02 18 1 -0.06 0.07 0.02 -0.03 0.07 -0.13 -0.01 0.02 -0.03 19 8 -0.01 -0.02 0.02 -0.15 -0.02 0.05 0.15 0.00 -0.10 20 8 0.03 -0.02 -0.01 0.01 0.01 -0.02 -0.01 -0.03 0.02 19 20 21 A A A Frequencies -- 884.1129 915.3499 957.1134 Red. masses -- 2.0617 1.7299 2.2351 Frc consts -- 0.9495 0.8540 1.2064 IR Inten -- 2.5141 0.8701 13.8505 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.24 -0.23 0.04 0.03 -0.14 -0.08 -0.05 0.11 2 6 -0.02 -0.11 -0.02 -0.03 -0.01 0.06 0.08 0.03 -0.05 3 1 0.06 0.19 0.05 0.28 0.23 0.04 -0.22 -0.13 -0.01 4 1 -0.09 0.10 -0.09 -0.22 -0.17 -0.26 0.27 0.26 0.28 5 6 0.07 -0.04 0.04 -0.05 0.03 0.04 0.04 -0.06 -0.04 6 1 0.25 0.03 0.02 0.14 0.22 0.05 0.02 -0.33 -0.12 7 6 -0.03 0.19 0.01 -0.08 0.01 -0.10 -0.14 -0.03 0.01 8 1 0.11 -0.28 -0.19 0.05 -0.24 -0.21 -0.22 -0.23 -0.04 9 1 0.14 0.20 0.54 -0.10 -0.04 0.20 -0.22 -0.08 0.16 10 6 -0.08 0.05 -0.03 0.11 -0.01 0.03 0.07 -0.03 0.01 11 1 -0.12 -0.06 -0.06 0.04 -0.22 0.00 0.06 -0.22 -0.02 12 6 0.00 -0.13 0.02 0.06 0.06 0.03 0.04 0.07 0.03 13 1 0.00 -0.12 0.00 -0.08 -0.16 -0.09 -0.06 -0.07 -0.09 14 1 0.00 -0.17 0.01 -0.11 -0.22 -0.02 -0.08 -0.18 -0.02 15 1 0.01 -0.15 0.01 -0.12 0.47 -0.17 -0.08 0.39 -0.15 16 8 0.02 0.03 0.03 0.03 -0.05 -0.08 0.03 -0.01 0.14 17 8 -0.02 0.03 -0.04 0.01 -0.01 0.05 -0.04 0.06 -0.13 18 1 -0.01 -0.01 0.00 0.01 -0.02 0.04 -0.03 -0.03 -0.02 19 8 0.04 0.00 -0.01 -0.04 0.00 0.02 -0.01 0.01 0.02 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 986.4780 1032.5289 1064.9032 Red. masses -- 2.3454 1.7793 2.2001 Frc consts -- 1.3448 1.1176 1.4700 IR Inten -- 2.6143 5.7835 3.5357 Atom AN X Y Z X Y Z X Y Z 1 1 -0.49 -0.35 -0.18 0.14 0.11 0.19 -0.04 -0.03 -0.09 2 6 0.06 -0.11 -0.08 0.02 0.07 -0.02 0.07 0.01 0.06 3 1 -0.23 0.06 0.04 -0.11 -0.17 -0.04 0.18 0.23 0.09 4 1 0.19 0.39 0.19 0.14 0.03 0.16 0.01 0.11 -0.03 5 6 0.09 0.04 -0.03 -0.02 -0.12 0.03 -0.03 -0.08 -0.10 6 1 0.01 0.20 0.03 -0.32 -0.20 0.08 0.20 -0.04 -0.15 7 6 -0.06 -0.03 0.05 0.04 0.01 -0.04 -0.12 -0.09 -0.05 8 1 -0.14 -0.01 0.07 -0.23 -0.16 -0.04 0.11 0.02 -0.07 9 1 -0.28 -0.12 -0.01 0.46 0.18 0.00 -0.12 -0.09 -0.06 10 6 0.03 -0.06 -0.01 -0.04 0.07 -0.03 -0.05 0.09 0.15 11 1 0.06 -0.12 -0.02 -0.17 -0.15 -0.07 0.02 0.51 0.22 12 6 -0.02 0.06 0.00 0.06 -0.04 0.05 0.07 -0.06 -0.05 13 1 -0.01 0.16 -0.05 -0.06 -0.24 -0.06 0.03 -0.44 0.19 14 1 0.03 0.00 -0.01 -0.10 -0.30 0.00 -0.13 0.24 0.02 15 1 0.02 0.06 -0.05 -0.07 0.26 -0.10 -0.12 0.03 0.19 16 8 -0.06 0.12 -0.10 -0.05 0.09 -0.07 -0.02 0.07 0.01 17 8 0.04 -0.08 0.14 0.02 -0.03 0.07 0.01 -0.02 0.02 18 1 0.03 0.06 -0.02 0.00 0.06 -0.05 0.00 0.03 -0.06 19 8 -0.01 0.01 0.01 0.00 -0.01 0.00 0.06 0.00 -0.05 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1130.1785 1157.5153 1177.0608 Red. masses -- 2.4456 1.9245 2.1903 Frc consts -- 1.8404 1.5192 1.7879 IR Inten -- 26.5259 28.2544 5.7439 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.05 0.01 0.28 0.22 0.16 -0.09 -0.07 -0.04 2 6 -0.07 -0.04 -0.09 -0.11 0.06 -0.03 0.04 -0.02 0.00 3 1 -0.26 -0.27 -0.11 -0.02 -0.33 -0.16 -0.02 0.10 0.05 4 1 -0.02 -0.10 -0.01 -0.09 -0.36 -0.06 0.05 0.13 0.03 5 6 0.12 0.20 0.07 0.18 -0.08 0.02 -0.06 0.03 -0.01 6 1 0.10 0.35 0.13 0.48 -0.13 -0.08 -0.15 0.06 0.02 7 6 0.01 -0.10 -0.01 -0.09 0.01 0.01 -0.02 -0.05 -0.07 8 1 -0.40 -0.01 0.12 -0.18 -0.16 -0.03 -0.24 -0.16 -0.06 9 1 -0.03 -0.09 -0.17 -0.17 -0.04 0.15 -0.04 -0.05 -0.09 10 6 -0.11 0.10 0.04 0.07 0.02 0.03 0.14 0.19 -0.04 11 1 -0.21 0.18 0.06 0.16 0.15 0.05 0.13 0.50 0.01 12 6 0.09 -0.04 0.03 -0.05 -0.01 -0.01 -0.08 -0.09 0.10 13 1 -0.04 -0.33 0.00 0.03 0.14 0.03 -0.01 0.26 -0.07 14 1 -0.16 -0.18 0.01 0.11 0.03 0.00 0.23 -0.43 0.03 15 1 -0.11 0.26 0.00 0.07 -0.19 0.02 0.18 -0.30 -0.11 16 8 0.01 -0.08 0.02 -0.04 0.04 -0.05 0.01 -0.01 0.02 17 8 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 0.00 -0.03 0.07 -0.01 0.06 -0.04 0.00 -0.02 0.01 19 8 0.04 -0.01 -0.03 -0.01 0.01 0.01 -0.06 0.02 0.02 20 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.03 -0.05 0.01 28 29 30 A A A Frequencies -- 1195.7230 1272.8176 1279.0275 Red. masses -- 2.4145 1.3799 8.9806 Frc consts -- 2.0339 1.3172 8.6559 IR Inten -- 9.6416 7.2841 10.4870 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.06 0.17 -0.02 0.00 0.11 -0.01 -0.01 0.05 2 6 0.03 0.01 -0.09 0.01 0.02 -0.04 0.01 0.01 -0.01 3 1 -0.31 -0.18 -0.05 -0.09 -0.07 -0.03 -0.04 -0.01 -0.01 4 1 0.20 0.11 0.20 0.09 -0.01 0.09 0.05 0.01 0.04 5 6 -0.04 0.00 0.21 -0.03 -0.03 0.09 -0.03 -0.02 0.04 6 1 -0.29 -0.08 0.25 0.24 -0.13 0.00 0.12 -0.09 -0.02 7 6 0.01 0.05 -0.18 0.00 0.00 0.01 0.01 0.00 -0.02 8 1 0.13 -0.19 -0.29 0.64 0.27 -0.04 0.18 0.08 -0.03 9 1 -0.12 -0.05 0.15 -0.33 -0.14 -0.04 -0.30 -0.14 -0.01 10 6 0.06 -0.02 0.15 -0.05 -0.01 -0.08 0.01 0.06 -0.07 11 1 -0.05 0.04 0.17 -0.02 0.35 -0.02 0.33 0.27 -0.05 12 6 -0.04 0.00 -0.09 0.03 0.00 0.07 -0.04 -0.01 0.07 13 1 0.09 0.05 0.16 -0.07 -0.04 -0.13 -0.05 0.17 -0.11 14 1 0.05 0.35 -0.01 -0.06 -0.22 0.02 0.06 -0.19 0.03 15 1 -0.02 -0.21 0.16 0.01 0.17 -0.12 0.06 -0.01 -0.12 16 8 0.02 -0.03 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 17 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.01 -0.05 0.10 0.00 -0.01 0.03 0.00 0.00 0.01 19 8 0.01 0.00 -0.02 -0.01 0.04 -0.01 0.13 -0.48 0.17 20 8 -0.01 0.01 0.00 0.01 -0.04 0.01 -0.13 0.45 -0.15 31 32 33 A A A Frequencies -- 1306.1438 1358.8664 1379.5958 Red. masses -- 1.1630 1.2534 1.3211 Frc consts -- 1.1690 1.3636 1.4814 IR Inten -- 2.3834 10.6906 6.9763 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.09 -0.09 -0.05 -0.11 -0.06 -0.04 0.06 2 6 0.01 0.01 -0.05 0.01 -0.01 0.04 0.03 0.00 -0.01 3 1 -0.11 -0.04 -0.03 0.01 -0.03 0.02 -0.08 0.04 0.03 4 1 0.09 0.08 0.09 -0.09 -0.08 -0.11 0.03 0.03 0.00 5 6 -0.05 0.00 0.02 0.05 0.05 0.02 -0.09 0.02 0.04 6 1 0.34 0.35 0.04 -0.29 -0.46 -0.07 0.58 -0.28 -0.24 7 6 -0.07 -0.04 -0.01 0.02 -0.01 -0.03 0.04 -0.03 0.03 8 1 0.13 0.07 -0.01 0.04 0.04 -0.02 -0.10 0.04 0.09 9 1 0.52 0.21 -0.04 -0.20 -0.10 0.03 -0.06 -0.06 -0.06 10 6 -0.02 0.00 -0.01 -0.07 0.07 0.00 0.03 0.09 0.01 11 1 0.59 -0.08 -0.06 0.68 -0.22 -0.11 -0.25 -0.45 -0.07 12 6 0.00 0.00 -0.01 0.02 0.00 -0.02 -0.01 0.00 -0.03 13 1 0.01 0.00 0.00 -0.01 -0.13 0.02 0.02 -0.11 0.13 14 1 -0.01 0.06 0.00 -0.07 -0.05 -0.02 0.07 -0.07 -0.04 15 1 -0.01 -0.02 0.02 -0.01 -0.06 0.09 0.02 -0.14 0.08 16 8 0.00 -0.01 0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.00 -0.01 0.01 0.01 -0.03 0.07 0.04 -0.16 0.29 19 8 -0.01 0.00 0.03 -0.02 0.01 0.03 -0.01 0.00 0.00 20 8 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1380.7908 1399.0900 1414.0761 Red. masses -- 1.2706 1.1696 1.3863 Frc consts -- 1.4273 1.3489 1.6333 IR Inten -- 8.0762 60.9332 8.7363 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.07 0.12 -0.07 -0.04 -0.01 -0.29 -0.10 -0.19 2 6 -0.02 0.01 -0.03 0.02 -0.01 0.00 0.04 0.05 0.03 3 1 0.07 0.05 -0.03 -0.11 -0.01 0.03 -0.12 -0.31 -0.04 4 1 0.09 0.02 0.14 -0.03 0.01 -0.07 -0.08 -0.24 -0.17 5 6 -0.01 -0.08 -0.02 -0.04 0.05 0.04 0.06 0.01 0.00 6 1 -0.03 0.49 0.18 0.21 -0.32 -0.14 -0.24 0.04 0.08 7 6 0.04 0.02 0.01 0.01 -0.01 0.00 -0.12 -0.05 0.02 8 1 0.06 0.01 0.00 -0.10 0.02 0.04 0.48 0.18 -0.04 9 1 -0.43 -0.19 -0.02 0.09 0.02 0.04 0.20 0.09 -0.09 10 6 -0.02 0.09 0.00 0.00 -0.01 0.00 0.06 0.06 -0.01 11 1 0.07 -0.37 -0.09 -0.03 0.02 0.01 -0.31 -0.26 -0.04 12 6 0.00 0.02 -0.03 0.00 -0.01 0.00 -0.02 0.01 -0.01 13 1 -0.03 -0.19 0.08 0.01 0.04 -0.02 -0.01 -0.11 0.11 14 1 0.00 -0.12 -0.04 -0.01 0.04 0.01 0.13 -0.07 -0.03 15 1 0.06 -0.17 0.10 -0.02 0.03 -0.01 0.07 -0.13 -0.01 16 8 0.03 0.00 0.03 0.05 -0.02 -0.01 0.00 -0.01 0.01 17 8 -0.02 -0.01 0.01 -0.04 -0.02 0.03 0.00 0.00 0.00 18 1 -0.05 0.18 -0.34 -0.12 0.43 -0.76 -0.01 0.06 -0.08 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1416.3354 1430.3661 1477.7438 Red. masses -- 1.4654 1.3740 1.0809 Frc consts -- 1.7320 1.6562 1.3907 IR Inten -- 25.4164 13.0677 3.7867 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.15 0.16 0.03 0.01 0.00 0.01 0.01 -0.10 2 6 -0.09 -0.10 -0.04 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.26 0.40 0.02 -0.02 0.03 0.01 0.09 -0.08 -0.04 4 1 0.09 0.35 0.26 -0.01 0.05 -0.01 0.04 0.04 0.07 5 6 0.07 0.07 0.02 0.00 0.02 0.00 -0.01 -0.01 0.00 6 1 -0.17 -0.26 -0.02 0.01 -0.06 -0.03 -0.02 0.04 0.02 7 6 -0.08 -0.04 0.01 0.00 0.02 -0.01 0.01 -0.04 -0.07 8 1 0.28 0.12 -0.02 -0.08 -0.08 -0.02 -0.18 0.58 0.22 9 1 0.16 0.07 -0.06 0.13 0.07 0.00 0.04 -0.09 0.64 10 6 0.03 0.04 0.00 -0.01 -0.09 0.00 0.00 0.00 0.00 11 1 -0.15 -0.15 -0.03 0.04 0.26 0.07 -0.02 0.00 0.00 12 6 -0.01 -0.01 -0.01 -0.02 0.15 -0.01 -0.02 0.00 0.01 13 1 0.01 -0.02 0.06 -0.17 -0.53 0.21 -0.02 -0.11 0.09 14 1 0.07 -0.01 -0.01 0.14 -0.50 -0.13 0.23 0.06 0.01 15 1 0.01 -0.04 -0.01 0.26 -0.36 0.10 0.06 0.06 -0.19 16 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.03 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.02 19 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1495.8832 1499.2960 1505.2324 Red. masses -- 1.0445 1.0469 1.0528 Frc consts -- 1.3771 1.3865 1.4054 IR Inten -- 7.0563 4.1312 8.4667 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 -0.16 0.58 0.05 0.03 -0.09 -0.14 -0.05 -0.04 2 6 0.01 0.01 -0.04 0.00 0.00 0.01 -0.02 0.01 -0.01 3 1 0.04 0.43 0.09 -0.01 -0.07 -0.01 0.26 -0.04 -0.09 4 1 0.09 -0.52 0.05 -0.02 0.08 -0.02 0.14 -0.14 0.21 5 6 0.02 0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.07 -0.03 -0.02 0.00 0.02 0.01 -0.01 -0.02 -0.01 7 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 8 1 -0.03 0.02 0.02 0.03 -0.07 -0.03 -0.03 0.16 0.05 9 1 0.03 0.01 0.03 -0.04 0.00 -0.08 0.07 0.01 0.16 10 6 -0.01 -0.01 0.00 -0.02 -0.01 -0.02 0.03 -0.01 -0.01 11 1 0.02 0.02 0.00 0.06 0.06 -0.02 -0.06 0.05 0.00 12 6 -0.01 0.00 0.00 -0.02 -0.02 -0.03 0.03 0.02 -0.03 13 1 0.03 -0.03 0.11 0.31 0.14 0.59 0.12 0.28 -0.01 14 1 0.15 0.01 0.00 0.42 -0.25 -0.07 -0.42 -0.34 -0.08 15 1 -0.01 0.08 -0.08 -0.32 0.35 0.09 -0.21 -0.10 0.54 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1510.7688 3056.9929 3059.9641 Red. masses -- 1.0585 1.0412 1.0766 Frc consts -- 1.4235 5.7329 5.9395 IR Inten -- 5.0051 12.7751 6.1316 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.06 -0.27 -0.22 0.46 0.01 0.07 -0.15 0.00 2 6 -0.04 0.02 0.00 -0.03 -0.03 -0.01 0.01 0.01 0.02 3 1 0.55 -0.21 -0.21 0.11 -0.14 0.47 -0.07 0.09 -0.28 4 1 0.27 -0.14 0.44 0.48 0.03 -0.32 -0.16 -0.01 0.11 5 6 -0.03 0.03 0.01 -0.01 0.01 -0.03 -0.02 0.02 -0.07 6 1 0.05 -0.07 -0.04 0.08 -0.10 0.30 0.21 -0.27 0.81 7 6 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.02 8 1 -0.01 -0.18 -0.05 -0.04 0.05 -0.14 -0.05 0.08 -0.21 9 1 0.00 0.02 -0.18 0.04 -0.10 -0.01 0.03 -0.07 0.00 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 12 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 -0.12 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 1 0.17 0.14 0.03 0.00 0.00 0.00 0.00 0.00 0.02 15 1 0.09 0.04 -0.22 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3066.0180 3069.7266 3078.4355 Red. masses -- 1.0379 1.0655 1.0809 Frc consts -- 5.7485 5.9155 6.0352 IR Inten -- 12.8992 6.5707 17.5733 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.07 0.00 -0.04 0.03 0.00 -0.02 5 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 -0.01 6 1 -0.01 0.01 -0.03 0.06 -0.07 0.22 0.02 -0.03 0.10 7 6 0.00 0.00 0.00 0.01 -0.02 -0.05 0.01 -0.02 -0.02 8 1 0.00 0.00 -0.01 0.15 -0.23 0.61 0.05 -0.07 0.19 9 1 0.01 -0.02 0.00 -0.22 0.52 0.04 -0.14 0.33 0.03 10 6 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 0.01 -0.07 11 1 -0.01 0.02 -0.07 -0.03 0.08 -0.40 0.06 -0.17 0.87 12 6 0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.36 -0.13 -0.16 -0.02 0.00 0.01 0.06 -0.02 -0.03 14 1 0.01 -0.12 0.67 0.00 -0.01 0.02 0.00 0.00 -0.03 15 1 -0.45 -0.30 -0.26 0.02 0.01 0.01 -0.10 -0.06 -0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3122.3173 3137.1043 3139.4555 Red. masses -- 1.1036 1.1030 1.1020 Frc consts -- 6.3390 6.3958 6.3992 IR Inten -- 5.7511 18.3883 13.8210 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.13 -0.01 0.20 -0.44 0.00 0.28 -0.60 -0.03 2 6 -0.01 0.01 -0.01 -0.06 0.02 0.06 -0.03 0.06 -0.05 3 1 0.03 -0.03 0.12 -0.10 0.11 -0.35 0.16 -0.18 0.65 4 1 0.02 0.01 -0.02 0.65 0.05 -0.42 -0.07 0.01 0.03 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.02 0.03 -0.08 -0.01 0.01 -0.05 0.03 -0.03 0.10 7 6 0.03 -0.07 0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 8 1 -0.14 0.21 -0.59 0.00 0.00 0.02 0.02 -0.03 0.09 9 1 -0.28 0.65 0.08 0.02 -0.05 -0.01 0.05 -0.12 -0.01 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.02 -0.12 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 1 0.00 -0.01 0.06 0.00 0.00 0.01 0.00 0.02 -0.12 15 1 0.05 0.03 0.03 0.01 0.00 0.00 -0.10 -0.07 -0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3141.3437 3170.7770 3838.4544 Red. masses -- 1.1029 1.1001 1.0685 Frc consts -- 6.4121 6.5164 9.2752 IR Inten -- 25.4785 2.3673 41.7970 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 -0.03 0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.00 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 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.03 0.14 0.00 0.01 -0.03 0.00 0.00 0.00 12 6 -0.04 -0.02 -0.08 -0.08 0.01 0.04 0.00 0.00 0.00 13 1 -0.08 0.02 0.02 0.78 -0.29 -0.35 0.00 0.00 0.00 14 1 0.00 -0.12 0.65 -0.02 0.04 -0.23 0.00 0.00 0.00 15 1 0.53 0.35 0.28 0.25 0.17 0.15 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.09 -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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 690.891041865.535272352.63512 X 0.99873 0.04973 0.00787 Y -0.04977 0.99875 0.00522 Z -0.00760 -0.00560 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12537 0.04643 0.03682 Rotational constants (GHZ): 2.61219 0.96741 0.76711 Zero-point vibrational energy 436098.9 (Joules/Mol) 104.23014 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.43 126.61 164.95 228.73 273.41 (Kelvin) 317.05 324.40 365.24 386.87 414.73 499.70 560.99 664.34 732.05 798.96 869.64 1207.86 1229.74 1272.04 1316.98 1377.07 1419.32 1485.58 1532.16 1626.07 1665.40 1693.53 1720.38 1831.30 1840.23 1879.25 1955.10 1984.93 1986.65 2012.98 2034.54 2037.79 2057.98 2126.14 2152.24 2157.15 2165.69 2173.66 4398.33 4402.60 4411.31 4416.65 4429.18 4492.31 4513.59 4516.97 4519.69 4562.04 5522.67 Zero-point correction= 0.166101 (Hartree/Particle) Thermal correction to Energy= 0.176977 Thermal correction to Enthalpy= 0.177921 Thermal correction to Gibbs Free Energy= 0.128734 Sum of electronic and zero-point Energies= -497.699738 Sum of electronic and thermal Energies= -497.688862 Sum of electronic and thermal Enthalpies= -497.687918 Sum of electronic and thermal Free Energies= -497.737105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.055 38.309 103.523 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.496 Vibrational 109.277 32.347 32.036 Vibration 1 0.594 1.983 5.685 Vibration 2 0.601 1.958 3.704 Vibration 3 0.608 1.937 3.189 Vibration 4 0.621 1.893 2.562 Vibration 5 0.633 1.854 2.228 Vibration 6 0.647 1.810 1.956 Vibration 7 0.650 1.802 1.915 Vibration 8 0.665 1.756 1.704 Vibration 9 0.673 1.730 1.603 Vibration 10 0.685 1.696 1.484 Vibration 11 0.725 1.581 1.178 Vibration 12 0.758 1.492 1.001 Vibration 13 0.819 1.335 0.761 Vibration 14 0.864 1.230 0.636 Vibration 15 0.911 1.128 0.533 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.611854D-59 -59.213352 -136.343782 Total V=0 0.154092D+18 17.187779 39.576325 Vib (Bot) 0.795453D-73 -73.099385 -168.317555 Vib (Bot) 1 0.641534D+01 0.807220 1.858692 Vib (Bot) 2 0.233736D+01 0.368725 0.849022 Vib (Bot) 3 0.178464D+01 0.251551 0.579218 Vib (Bot) 4 0.127207D+01 0.104512 0.240649 Vib (Bot) 5 0.105320D+01 0.022510 0.051832 Vib (Bot) 6 0.897514D+00 -0.046959 -0.108126 Vib (Bot) 7 0.875275D+00 -0.057855 -0.133217 Vib (Bot) 8 0.767422D+00 -0.114966 -0.264718 Vib (Bot) 9 0.719141D+00 -0.143186 -0.329698 Vib (Bot) 10 0.664054D+00 -0.177796 -0.409391 Vib (Bot) 11 0.532147D+00 -0.273968 -0.630835 Vib (Bot) 12 0.460478D+00 -0.336791 -0.775491 Vib (Bot) 13 0.367833D+00 -0.434350 -1.000127 Vib (Bot) 14 0.320486D+00 -0.494191 -1.137916 Vib (Bot) 15 0.281164D+00 -0.551041 -1.268819 Vib (Bot) 16 0.245915D+00 -0.609216 -1.402771 Vib (V=0) 0.200330D+04 3.301746 7.602551 Vib (V=0) 1 0.693480D+01 0.841034 1.936552 Vib (V=0) 2 0.289024D+01 0.460934 1.061340 Vib (V=0) 3 0.235336D+01 0.371689 0.855845 Vib (V=0) 4 0.186681D+01 0.271100 0.624232 Vib (V=0) 5 0.166586D+01 0.221638 0.510341 Vib (V=0) 6 0.152739D+01 0.183950 0.423561 Vib (V=0) 7 0.150802D+01 0.178407 0.410798 Vib (V=0) 8 0.141593D+01 0.151043 0.347790 Vib (V=0) 9 0.137588D+01 0.138580 0.319093 Vib (V=0) 10 0.133124D+01 0.124258 0.286115 Vib (V=0) 11 0.123019D+01 0.089973 0.207170 Vib (V=0) 12 0.117974D+01 0.071785 0.165290 Vib (V=0) 13 0.112073D+01 0.049500 0.113977 Vib (V=0) 14 0.109390D+01 0.038976 0.089745 Vib (V=0) 15 0.107363D+01 0.030855 0.071047 Vib (V=0) 16 0.105720D+01 0.024158 0.055626 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.623347D+06 5.794730 13.342859 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000727 -0.000002380 0.000000037 2 6 0.000005949 0.000000360 0.000000440 3 1 -0.000000608 0.000001289 -0.000001053 4 1 -0.000002861 0.000000718 0.000002993 5 6 -0.000005513 0.000000643 -0.000002118 6 1 0.000001084 -0.000002304 0.000002457 7 6 0.000001466 0.000002912 0.000002129 8 1 -0.000000208 -0.000000013 -0.000003284 9 1 0.000002743 -0.000004992 -0.000001796 10 6 -0.000007578 0.000002305 -0.000001590 11 1 0.000000320 0.000000092 0.000004295 12 6 0.000002601 -0.000001470 -0.000000202 13 1 -0.000003797 0.000000355 0.000000446 14 1 0.000001529 0.000000047 -0.000003463 15 1 0.000001480 0.000001455 0.000000746 16 8 0.000000031 -0.000001256 0.000010930 17 8 0.000008730 0.000007733 -0.000014523 18 1 -0.000009438 -0.000001141 0.000002896 19 8 0.000005358 -0.000013488 0.000004524 20 8 -0.000002017 0.000009135 -0.000003864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014523 RMS 0.000004471 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011900 RMS 0.000002688 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00124 0.00210 0.00240 0.00409 0.00617 Eigenvalues --- 0.00763 0.01653 0.03421 0.03833 0.04061 Eigenvalues --- 0.04221 0.04352 0.04503 0.04562 0.04658 Eigenvalues --- 0.05303 0.05453 0.06619 0.07072 0.07391 Eigenvalues --- 0.11129 0.12332 0.12614 0.13268 0.13491 Eigenvalues --- 0.14260 0.14720 0.17900 0.18523 0.18679 Eigenvalues --- 0.19171 0.20264 0.22938 0.24500 0.28008 Eigenvalues --- 0.28650 0.30311 0.30644 0.32154 0.33537 Eigenvalues --- 0.33749 0.34023 0.34131 0.34190 0.34323 Eigenvalues --- 0.34420 0.34599 0.34846 0.35021 0.35392 Eigenvalues --- 0.37300 0.43811 0.52824 0.53915 Angle between quadratic step and forces= 80.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061624 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05863 0.00000 0.00000 0.00001 0.00001 2.05864 R2 2.05889 0.00000 0.00000 0.00000 0.00000 2.05890 R3 2.05920 0.00000 0.00000 0.00001 0.00001 2.05921 R4 2.86998 0.00000 0.00000 -0.00002 -0.00002 2.86996 R5 2.06687 0.00000 0.00000 0.00001 0.00001 2.06688 R6 2.87907 0.00000 0.00000 0.00001 0.00001 2.87908 R7 2.69856 0.00000 0.00000 0.00000 0.00000 2.69856 R8 2.06194 0.00000 0.00000 0.00001 0.00001 2.06194 R9 2.06109 0.00001 0.00000 0.00001 0.00001 2.06111 R10 2.87589 0.00000 0.00000 0.00001 0.00001 2.87589 R11 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R12 2.85467 0.00000 0.00000 0.00000 0.00000 2.85467 R13 2.76957 0.00000 0.00000 0.00003 0.00003 2.76960 R14 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R15 2.05968 0.00000 0.00000 0.00001 0.00001 2.05970 R16 2.05770 0.00000 0.00000 0.00000 0.00000 2.05771 R17 2.69700 0.00001 0.00000 0.00006 0.00006 2.69706 R18 1.81767 0.00001 0.00000 0.00002 0.00002 1.81769 R19 2.45382 -0.00001 0.00000 -0.00003 -0.00003 2.45380 A1 1.88542 0.00000 0.00000 0.00001 0.00001 1.88543 A2 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A3 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A4 1.90308 0.00000 0.00000 0.00000 0.00000 1.90307 A5 1.93558 0.00000 0.00000 -0.00001 -0.00001 1.93557 A6 1.92681 0.00000 0.00000 -0.00001 -0.00001 1.92681 A7 1.90965 0.00000 0.00000 -0.00001 -0.00001 1.90964 A8 1.95862 0.00000 0.00000 0.00003 0.00003 1.95865 A9 1.95301 0.00000 0.00000 0.00003 0.00003 1.95304 A10 1.90252 0.00000 0.00000 -0.00004 -0.00004 1.90247 A11 1.75387 0.00000 0.00000 0.00000 0.00000 1.75388 A12 1.97412 0.00000 0.00000 -0.00002 -0.00002 1.97409 A13 1.91629 0.00000 0.00000 0.00003 0.00003 1.91631 A14 1.86620 0.00000 0.00000 0.00000 0.00000 1.86620 A15 1.99477 -0.00001 0.00000 -0.00008 -0.00008 1.99469 A16 1.88091 0.00000 0.00000 0.00000 0.00000 1.88091 A17 1.92238 0.00000 0.00000 0.00003 0.00003 1.92240 A18 1.87883 0.00000 0.00000 0.00003 0.00003 1.87887 A19 1.92359 0.00000 0.00000 0.00000 0.00000 1.92360 A20 2.01498 0.00000 0.00000 -0.00003 -0.00003 2.01495 A21 1.90079 0.00000 0.00000 0.00005 0.00005 1.90084 A22 1.94116 0.00000 0.00000 0.00000 0.00000 1.94116 A23 1.83846 0.00000 0.00000 -0.00001 -0.00001 1.83845 A24 1.83390 0.00000 0.00000 -0.00001 -0.00001 1.83389 A25 1.91120 0.00000 0.00000 -0.00002 -0.00002 1.91118 A26 1.92732 0.00000 0.00000 -0.00002 -0.00002 1.92730 A27 1.93082 0.00000 0.00000 0.00003 0.00003 1.93085 A28 1.88892 0.00000 0.00000 0.00002 0.00002 1.88894 A29 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A30 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A31 1.90123 0.00000 0.00000 -0.00002 -0.00002 1.90121 A32 1.76933 -0.00001 0.00000 -0.00006 -0.00006 1.76928 A33 1.96087 0.00000 0.00000 0.00002 0.00002 1.96089 D1 -1.03384 0.00000 0.00000 -0.00017 -0.00017 -1.03401 D2 1.08028 0.00000 0.00000 -0.00021 -0.00021 1.08007 D3 -2.96191 0.00000 0.00000 -0.00019 -0.00019 -2.96210 D4 -3.11946 0.00000 0.00000 -0.00018 -0.00018 -3.11965 D5 -1.00534 0.00000 0.00000 -0.00022 -0.00022 -1.00556 D6 1.23566 0.00000 0.00000 -0.00020 -0.00020 1.23545 D7 1.05245 0.00000 0.00000 -0.00017 -0.00017 1.05228 D8 -3.11661 0.00000 0.00000 -0.00021 -0.00021 -3.11682 D9 -0.87561 0.00000 0.00000 -0.00019 -0.00019 -0.87580 D10 1.06478 0.00000 0.00000 -0.00027 -0.00027 1.06451 D11 -0.97116 0.00000 0.00000 -0.00028 -0.00028 -0.97143 D12 -3.04837 0.00000 0.00000 -0.00027 -0.00027 -3.04864 D13 -3.10019 0.00000 0.00000 -0.00028 -0.00028 -3.10048 D14 1.14706 0.00000 0.00000 -0.00029 -0.00029 1.14677 D15 -0.93015 0.00000 0.00000 -0.00029 -0.00029 -0.93044 D16 -1.16506 0.00000 0.00000 -0.00032 -0.00032 -1.16538 D17 3.08219 0.00000 0.00000 -0.00033 -0.00033 3.08186 D18 1.00498 0.00000 0.00000 -0.00032 -0.00032 1.00466 D19 -1.14108 0.00000 0.00000 0.00006 0.00006 -1.14102 D20 3.11707 0.00000 0.00000 0.00005 0.00005 3.11713 D21 1.09168 0.00000 0.00000 0.00011 0.00011 1.09179 D22 0.73653 0.00000 0.00000 -0.00072 -0.00072 0.73581 D23 -1.48077 0.00000 0.00000 -0.00069 -0.00069 -1.48146 D24 2.74521 0.00000 0.00000 -0.00070 -0.00070 2.74451 D25 2.90331 0.00000 0.00000 -0.00072 -0.00072 2.90259 D26 0.68602 0.00000 0.00000 -0.00070 -0.00070 0.68532 D27 -1.37119 0.00000 0.00000 -0.00071 -0.00071 -1.37190 D28 -1.33354 0.00000 0.00000 -0.00070 -0.00070 -1.33424 D29 2.73235 0.00000 0.00000 -0.00067 -0.00067 2.73168 D30 0.67514 0.00000 0.00000 -0.00068 -0.00068 0.67446 D31 1.08919 0.00000 0.00000 -0.00036 -0.00036 1.08883 D32 -0.98912 0.00000 0.00000 -0.00036 -0.00036 -0.98948 D33 -3.09437 0.00000 0.00000 -0.00035 -0.00035 -3.09472 D34 -1.11921 0.00000 0.00000 -0.00034 -0.00034 -1.11955 D35 3.08566 0.00000 0.00000 -0.00033 -0.00033 3.08532 D36 0.98041 0.00000 0.00000 -0.00032 -0.00032 0.98009 D37 -3.09979 0.00000 0.00000 -0.00032 -0.00032 -3.10011 D38 1.10507 0.00000 0.00000 -0.00031 -0.00031 1.10476 D39 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ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 5 days 4 hours 35 minutes 2.6 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 19:08:35 2017.